Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4064. 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 04-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_T S_AM1_QST2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity gfprint integra l=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------- Exo_TS_AM1_QST2 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.93983 -1.10392 1.29962 C -2.38441 0.19863 0.99682 O -2.93308 0.81704 1.88927 C -2.04136 0.49179 -0.43106 H -2.28857 1.44767 -0.89408 C -1.42268 -0.59241 -0.94153 H -1.02159 -0.77262 -1.93946 C -1.3417 -1.62864 0.13649 O -0.89338 -2.75739 0.20633 C 0.14777 -0.47972 0.53313 H -0.74637 -1.16281 0.57697 H 0.95804 -0.96972 1.13767 C -0.20498 0.8537 1.1731 H -1.01807 0.6892 1.93069 H 0.6879 1.24487 1.73681 C -0.62948 1.90499 0.21659 H -1.14569 2.77172 0.65581 C -0.36882 1.832 -1.09863 H -0.66482 2.62881 -1.79642 C 0.32082 0.68232 -1.64962 H 0.62045 0.72874 -2.70674 C 0.57717 -0.39053 -0.8839 H 1.0933 -1.27588 -1.2844 Add virtual bond connecting atoms H11 and C8 Dist= 1.65D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.14621 0.00036 0.13318 C -1.41095 1.14315 -0.19697 O -1.94889 2.20917 0.05295 C -0.08766 0.7745 -0.82627 H -0.05618 1.18125 -1.87032 C -0.08794 -0.77473 -0.82602 H -0.05651 -1.18181 -1.86995 C -1.41149 -1.14286 -0.19698 O -1.95017 -2.20842 0.05315 C 1.02732 -0.76259 1.40591 H 0.0912 -1.15303 1.8825 H 1.8951 -1.15174 1.99589 C 1.02786 0.76285 1.40562 H 0.09225 1.15423 1.88245 H 1.8962 1.15154 1.99504 C 1.12318 1.28924 -0.03327 H 1.1509 2.40691 -0.0478 C 2.34315 0.67146 -0.6602 H 3.13384 1.31527 -1.05415 C 2.34268 -0.67261 -0.66021 H 3.13324 -1.31691 -1.05366 C 1.12257 -1.2896 -0.03282 H 1.14982 -2.40729 -0.04707 Iteration 1 RMS(Cart)= 0.06914923 RMS(Int)= 0.81474751 Iteration 2 RMS(Cart)= 0.04628964 RMS(Int)= 0.81115600 Iteration 3 RMS(Cart)= 0.03639835 RMS(Int)= 0.81237713 Iteration 4 RMS(Cart)= 0.02610292 RMS(Int)= 0.81483782 Iteration 5 RMS(Cart)= 0.02277118 RMS(Int)= 0.81774498 Iteration 6 RMS(Cart)= 0.02012751 RMS(Int)= 0.82027583 Iteration 7 RMS(Cart)= 0.01704271 RMS(Int)= 0.82230351 Iteration 8 RMS(Cart)= 0.00300797 RMS(Int)= 0.82360074 Iteration 9 RMS(Cart)= 0.00176664 RMS(Int)= 0.82441701 Iteration 10 RMS(Cart)= 0.00097814 RMS(Int)= 0.82488463 Iteration 11 RMS(Cart)= 0.00056738 RMS(Int)= 0.82515234 Iteration 12 RMS(Cart)= 0.00032678 RMS(Int)= 0.82530558 Iteration 13 RMS(Cart)= 0.00018771 RMS(Int)= 0.82539327 Iteration 14 RMS(Cart)= 0.00010761 RMS(Int)= 0.82544343 Iteration 15 RMS(Cart)= 0.00006161 RMS(Int)= 0.82547212 Iteration 16 RMS(Cart)= 0.00003524 RMS(Int)= 0.82548852 Iteration 17 RMS(Cart)= 0.00002015 RMS(Int)= 0.82549790 Iteration 18 RMS(Cart)= 0.00001152 RMS(Int)= 0.82550326 Iteration 19 RMS(Cart)= 0.00000658 RMS(Int)= 0.82550632 Iteration 20 RMS(Cart)= 0.00000376 RMS(Int)= 0.82550807 Iteration 21 RMS(Cart)= 0.00000215 RMS(Int)= 0.82550907 Iteration 22 RMS(Cart)= 0.00000123 RMS(Int)= 0.82550964 Iteration 23 RMS(Cart)= 0.00000070 RMS(Int)= 0.82550997 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.82551016 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.82551026 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.82551032 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.82551036 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.82551038 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.82551039 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.82551040 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.82551040 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.82551040 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.6631 2.6986 -0.0102 0.0355 -3.4701 2 2.6631 2.6693 -0.0102 0.0062 -0.6131 3 2.2989 2.3021 0.0032 0.0032 4 2.8298 2.8579 0.0127 0.0280 2.1995 5 2.0608 2.0895 0.0287 0.0287 1.0000 6 2.5486 2.7616 0.1895 0.2130 1.1238 7 3.9684 3.4975 -0.5327 -0.4709 0.8840 8 2.0608 2.0895 0.0287 0.0287 1.0000 9 2.8298 2.9085 0.0127 0.0786 6.1777 10 3.7999 3.3681 -0.4486 -0.4318 0.9626 11 2.2989 2.3021 0.0032 0.0032 12 1.6533 3.2069 1.5975 1.5536 0.9725 13 2.1280 2.0203 -0.0051 -0.1076 14 2.1230 2.1190 -0.0040 -0.0040 15 2.8734 2.8055 0.0046 -0.0679 16 2.8031 2.8306 0.0490 0.0275 0.5609 17 2.1230 2.1204 -0.0026 -0.0026 18 2.1280 2.1214 -0.0065 -0.0065 19 2.8031 2.7926 0.0489 -0.0106 -0.2159 20 2.0792 2.0961 0.0168 0.0168 1.0000 21 2.5375 2.6873 0.1526 0.1498 0.9814 22 2.0782 2.0720 -0.0063 -0.0063 23 2.7391 2.6482 -0.0996 -0.0909 0.9127 24 2.0782 2.0720 -0.0063 -0.0063 25 2.5375 2.6986 0.1526 0.1611 1.0557 26 2.0792 2.0961 0.0168 0.0168 1.0000 27 1.8762 1.9105 0.0187 0.0342 1.8362 28 2.0426 2.0127 -0.0115 -0.0299 2.5973 29 1.8897 1.9185 0.0244 0.0287 1.1801 30 2.3508 2.3405 -0.0129 -0.0103 0.7975 31 2.1230 2.1481 -0.1111 0.0251 -0.2260 32 1.8845 1.8396 -0.0338 -0.0449 1.3314 33 1.5625 1.7002 0.2064 0.1377 0.6671 34 2.2757 2.2436 -0.1667 -0.0321 0.1923 35 1.2593 1.4023 0.3277 0.1430 0.4365 36 1.9276 1.9458 -0.0075 0.0181 37 2.2757 2.2179 -0.1667 -0.0578 0.3465 38 1.8845 1.8716 -0.0337 -0.0129 0.3838 39 1.9441 1.9192 -0.0158 -0.0249 1.5766 40 2.1230 2.1292 -0.1112 0.0062 -0.0560 41 1.2419 1.4390 0.3363 0.1971 0.5859 42 1.5659 1.7162 0.2048 0.1504 0.7343 43 1.8897 1.8836 0.0243 -0.0061 -0.2519 44 2.0426 2.0378 -0.0116 -0.0048 0.4133 45 1.2398 1.3224 0.2254 0.0826 0.3662 46 2.3508 2.3505 -0.0127 -0.0003 0.0270 47 1.6016 1.5752 -0.1032 -0.0264 0.2559 48 1.7868 1.6298 -0.0635 -0.1570 2.4739 49 1.8621 1.9041 0.0080 0.0420 50 1.9086 1.8485 0.0093 -0.0601 51 1.8792 1.9081 0.0144 0.0289 2.0147 52 1.9000 1.9024 0.0129 0.0023 0.1808 53 1.9087 1.8624 -0.0026 -0.0463 54 2.0004 2.0360 -0.0397 0.0356 -0.8974 55 2.5749 2.1196 -0.4302 -0.4553 1.0582 56 1.9000 1.8804 0.0136 -0.0196 -1.4462 57 1.9086 1.8898 0.0086 -0.0187 58 2.0004 1.9659 -0.0397 -0.0344 0.8677 59 1.8621 1.9052 0.0080 0.0431 60 1.9087 1.9004 -0.0003 -0.0083 61 1.8792 1.9210 0.0120 0.0418 3.4688 62 1.4850 1.7132 0.2058 0.2281 1.1088 63 1.9154 1.9418 0.0053 0.0265 64 1.3611 1.5359 0.2501 0.1748 0.6988 65 2.0210 1.9109 -0.0428 -0.1101 2.5698 66 2.1383 2.0971 -0.1313 -0.0412 0.3135 67 2.1234 2.1517 -0.0787 0.0284 -0.3604 68 2.1292 2.1015 -0.0203 -0.0278 1.3650 69 2.1034 2.0576 -0.0549 -0.0459 0.8359 70 2.0505 2.1239 0.0752 0.0734 0.9764 71 2.0505 2.1135 0.0751 0.0630 0.8384 72 2.1034 2.0643 -0.0549 -0.0391 0.7136 73 2.1292 2.1014 -0.0203 -0.0279 1.3707 74 1.3010 1.6044 0.2978 0.3034 1.0189 75 1.4445 1.6203 0.2084 0.1758 0.8437 76 1.9555 1.9153 -0.0148 -0.0402 2.7118 77 2.1383 2.0783 -0.1312 -0.0600 0.4572 78 2.0210 1.9702 -0.0428 -0.0508 1.1874 79 2.1234 2.1297 -0.0787 0.0063 -0.0799 80 -3.1414 -3.0348 0.0033 0.1065 81 0.0002 -0.0321 0.0112 -0.0322 -2.8818 82 -0.0002 0.0432 -0.0111 0.0434 -3.9081 83 3.1414 3.0476 -0.0033 -0.0937 84 1.4914 1.5366 -0.0428 0.0453 -1.0581 85 -3.1410 2.8334 2.6004 5.9745 2.2975 86 -0.0001 0.0067 -0.0067 0.0068 87 -1.9440 -1.9963 -0.0725 -0.0523 0.7214 88 0.0005 -0.4832 -0.5314 -0.4837 0.9103 89 3.1414 2.9732 -3.1385 -0.1682 0.0536 90 1.1975 0.9702 -0.0627 -0.2273 3.6256 91 -3.1409 2.7833 2.5929 5.9242 2.2848 92 0.0000 0.0188 0.0001 0.0188 93 -1.6926 -1.8297 -0.2125 -0.1371 0.6449 94 0.0000 -0.0200 0.0000 -0.0200 95 3.1409 -2.7845 -2.5927 -5.9254 2.2854 96 1.4483 1.6502 0.3362 0.2019 0.6006 97 -1.4582 -1.6741 -0.3312 -0.2159 0.6518 98 1.6827 1.8446 0.2177 0.1619 0.7439 99 -0.0099 -0.0039 0.0050 0.0061 100 0.8075 0.8749 0.0849 0.0674 0.7935 101 -1.2113 -1.1265 0.0316 0.0849 2.6825 102 2.9846 2.9725 0.0049 -0.0121 103 2.9651 3.0115 0.0694 0.0464 0.6680 104 0.9463 1.0102 0.0161 0.0638 3.9641 105 -1.1409 -1.1741 -0.0106 -0.0332 3.1309 106 -1.0957 -1.0418 0.0268 0.0539 2.0082 107 -3.1145 -3.0431 3.1151 0.0713 0.0229 108 1.0815 1.0558 -0.0532 -0.0256 0.4822 109 0.0001 -0.0387 0.0065 -0.0388 110 -3.1414 -3.0078 3.1385 0.1336 0.0426 111 -1.2320 -1.3496 -0.1938 -0.1175 0.6065 112 3.1410 -2.8266 -2.6007 -5.9676 2.2947 113 -0.0005 0.4875 0.5313 0.4880 0.9184 114 1.9089 2.1457 0.3407 0.2368 0.6952 115 1.9626 1.9510 0.0630 -0.0117 -0.1854 116 -1.1789 -1.0181 0.0534 0.1608 3.0111 117 1.1716 1.0618 -0.0648 -0.1098 1.6937 118 -1.0394 -1.0194 0.0320 0.0200 0.6238 119 3.1269 3.0721 -3.1213 -0.0548 0.0176 120 -2.8953 -3.0084 -0.1044 -0.1132 1.0841 121 1.1770 1.1935 -0.0076 0.0166 122 -0.9400 -0.9982 -0.0193 -0.0582 3.0195 123 -0.7350 -0.8899 -0.1213 -0.1549 1.2770 124 -2.9460 -2.9711 -0.0245 -0.0252 1.0281 125 1.2203 1.1203 -0.0362 -0.1000 2.7610 126 -2.5363 -2.1494 0.3608 0.3868 1.0723 127 -0.6386 -0.2567 0.3741 0.3818 1.0207 128 1.7464 2.0959 0.3426 0.3495 1.0199 129 -2.1634 -2.4387 -0.2522 -0.2753 1.0913 130 2.0676 1.7992 -0.2774 -0.2683 0.9672 131 -0.1160 -0.4080 -0.2435 -0.2919 1.1990 132 0.4678 0.2297 -0.2337 -0.2381 1.0187 133 2.4960 2.2882 -0.2109 -0.2078 0.9853 134 -1.6757 -1.8665 -0.2160 -0.1908 0.8834 135 -1.5604 -1.8167 -0.2564 -0.2563 0.9993 136 0.4678 0.2418 -0.2337 -0.2260 0.9673 137 2.5793 2.3703 -0.2388 -0.2091 0.8755 138 2.5793 2.3570 -0.2355 -0.2224 0.9443 139 -1.6757 -1.8678 -0.2127 -0.1921 0.9032 140 0.4359 0.2607 -0.2178 -0.1751 0.8040 141 0.5792 0.7727 0.2464 0.1936 0.7856 142 1.8123 2.4189 0.6337 0.6066 0.9572 143 -1.2951 -1.1889 0.1237 0.1062 0.8581 144 2.5960 2.8297 0.2624 0.2337 0.8907 145 -2.4541 -1.8073 0.6498 0.6468 0.9954 146 0.7217 0.8680 0.1397 0.1463 1.0471 147 -1.5484 -1.3229 0.2505 0.2255 0.9002 148 -0.3153 0.3232 0.6378 0.6386 1.0011 149 2.8605 2.9986 0.1278 0.1381 1.0805 150 0.9481 0.9257 0.0495 -0.0224 -0.4530 151 2.8605 2.9512 -2.9884 0.0907 -0.0304 152 -0.3153 -0.6877 -0.3227 -0.3723 1.1537 153 -1.1907 -1.1590 0.0591 0.0316 0.5356 154 0.7217 0.8665 0.1627 0.1448 0.8898 155 -2.4541 -2.7724 -0.3131 -0.3183 1.0164 156 3.0757 3.0365 -3.0985 -0.0392 0.0127 157 -1.2951 -1.2212 0.1467 0.0739 0.5039 158 1.8123 1.4231 -0.3292 -0.3891 1.1822 159 1.8408 1.9069 0.1432 0.0661 0.4617 160 -1.3000 -1.2122 0.1371 0.0877 0.6402 161 -3.1135 -2.6611 0.4943 0.4524 0.9152 162 0.0290 0.5030 0.4882 0.4740 0.9710 163 -0.0081 -0.0876 0.0100 -0.0794 164 3.1343 3.0765 -3.1377 -0.0578 0.0184 165 -3.0111 -3.1041 -0.0588 -0.0930 1.5821 166 0.1297 0.1332 -0.0650 0.0036 -0.0549 167 0.1313 0.0603 -0.0653 -0.0710 1.0871 168 -3.0111 -2.9855 3.0700 0.0255 0.0083 169 1.1887 1.0930 -0.0811 -0.0956 1.1796 170 0.0290 -0.5438 -0.5168 -0.5728 1.1083 171 3.1343 3.1081 0.0036 -0.0262 172 -1.9538 -1.9535 -0.0868 0.0003 -0.0031 173 -3.1135 2.6928 2.6190 5.8063 2.2170 174 -0.0081 0.0616 -0.0022 0.0697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.428 1.4092 1.3984 calculate D2E/DX2 analyti! ! R2 R(1,8) 1.4125 1.4092 1.3985 calculate D2E/DX2 analyti! ! R3 R(2,3) 1.2182 1.2165 1.2199 calculate D2E/DX2 analyti! ! R4 R(2,4) 1.5123 1.4975 1.511 calculate D2E/DX2 analyti! ! R5 R(4,5) 1.1057 1.0905 1.1209 calculate D2E/DX2 analyti! ! R6 R(4,6) 1.4614 1.3486 1.5492 calculate D2E/DX2 analyti! ! R7 R(4,16) 1.8508 2.1 1.5362 calculate D2E/DX2 analyti! ! R8 R(6,7) 1.1057 1.0905 1.1209 calculate D2E/DX2 analyti! ! R9 R(6,8) 1.5391 1.4975 1.511 calculate D2E/DX2 analyti! ! R10 R(6,22) 1.7823 2.0108 1.5361 calculate D2E/DX2 analyti! ! R11 R(8,9) 1.2182 1.2165 1.2199 calculate D2E/DX2 analyti! ! R12 R(8,11) 1.697 0.8749 2.5656 calculate D2E/DX2 analyti! ! R13 R(10,11) 1.0691 1.1261 1.1207 calculate D2E/DX2 analyti! ! R14 R(10,12) 1.1213 1.1234 1.1192 calculate D2E/DX2 analyti! ! R15 R(10,13) 1.4846 1.5205 1.5254 calculate D2E/DX2 analyti! ! R16 R(10,22) 1.4979 1.4833 1.5352 calculate D2E/DX2 analyti! ! R17 R(13,14) 1.1221 1.1234 1.1207 calculate D2E/DX2 analyti! ! R18 R(13,15) 1.1226 1.1261 1.1192 calculate D2E/DX2 analyti! ! R19 R(13,16) 1.4778 1.4833 1.5351 calculate D2E/DX2 analyti! ! R20 R(16,17) 1.1092 1.1003 1.1181 calculate D2E/DX2 analyti! ! R21 R(16,18) 1.4221 1.3428 1.5043 calculate D2E/DX2 analyti! ! R22 R(18,19) 1.0964 1.0997 1.0931 calculate D2E/DX2 analyti! ! R23 R(18,20) 1.4014 1.4495 1.3441 calculate D2E/DX2 analyti! ! R24 R(20,21) 1.0964 1.0997 1.0931 calculate D2E/DX2 analyti! ! R25 R(20,22) 1.428 1.3428 1.5043 calculate D2E/DX2 analyti! ! R26 R(22,23) 1.1092 1.1003 1.1181 calculate D2E/DX2 analyti! ! A1 A(2,1,8) 109.4628 107.5006 109.6379 calculate D2E/DX2 analyti! ! A2 A(1,2,3) 115.3212 117.0335 115.715 calculate D2E/DX2 analyti! ! A3 A(1,2,4) 109.92 108.2733 111.0642 calculate D2E/DX2 analyti! ! A4 A(3,2,4) 134.1028 134.6932 133.2126 calculate D2E/DX2 analyti! ! A5 A(2,4,5) 123.0748 121.6363 108.9045 calculate D2E/DX2 analyti! ! A6 A(2,4,6) 105.4014 107.9764 104.1082 calculate D2E/DX2 analyti! ! A7 A(2,4,16) 97.4134 89.5239 113.1755 calculate D2E/DX2 analyti! ! A8 A(5,4,6) 128.5508 130.3873 111.2862 calculate D2E/DX2 analyti! ! A9 A(5,4,16) 80.3444 72.1503 109.6991 calculate D2E/DX2 analyti! ! A10 A(6,4,16) 111.484 110.4447 109.5805 calculate D2E/DX2 analyti! ! A11 A(4,6,7) 127.0782 130.3873 111.2848 calculate D2E/DX2 analyti! ! A12 A(4,6,8) 107.2354 107.9764 104.1149 calculate D2E/DX2 analyti! ! A13 A(4,6,22) 109.9626 111.388 109.5799 calculate D2E/DX2 analyti! ! A14 A(7,6,8) 121.993 121.6363 108.8931 calculate D2E/DX2 analyti! ! A15 A(7,6,22) 82.4486 71.1569 109.699 calculate D2E/DX2 analyti! ! A16 A(8,6,22) 98.3323 89.7167 113.1823 calculate D2E/DX2 analyti! ! A17 A(1,8,6) 107.9225 108.2733 111.0587 calculate D2E/DX2 analyti! ! A18 A(1,8,9) 116.7577 117.0335 115.6989 calculate D2E/DX2 analyti! ! A19 A(1,8,11) 75.766 71.0352 96.8691 calculate D2E/DX2 analyti! ! A20 A(6,8,9) 134.6735 134.6932 133.2345 calculate D2E/DX2 analyti! ! A21 A(6,8,11) 90.2519 91.765 79.9413 calculate D2E/DX2 analyti! ! A22 A(9,8,11) 93.3818 102.3777 95.1052 calculate D2E/DX2 analyti! ! A23 A(11,10,12) 109.0955 106.6883 107.5994 calculate D2E/DX2 analyti! ! A24 A(11,10,13) 105.9098 109.3521 110.4126 calculate D2E/DX2 analyti! ! A25 A(11,10,22) 109.328 107.6697 109.3159 calculate D2E/DX2 analyti! ! A26 A(12,10,13) 108.997 108.8639 110.3367 calculate D2E/DX2 analyti! ! A27 A(12,10,22) 106.7096 109.3598 109.06 calculate D2E/DX2 analyti! ! A28 A(13,10,22) 116.6545 114.6138 110.0656 calculate D2E/DX2 analyti! ! A29 A(8,11,10) 121.4465 147.5323 98.2319 calculate D2E/DX2 analyti! ! A30 A(10,13,14) 107.7404 108.8639 110.4176 calculate D2E/DX2 analyti! ! A31 A(10,13,15) 108.2796 109.3521 110.3333 calculate D2E/DX2 analyti! ! A32 A(10,13,16) 112.6406 114.6138 110.0654 calculate D2E/DX2 analyti! ! A33 A(14,13,15) 109.1594 106.6883 107.6007 calculate D2E/DX2 analyti! ! A34 A(14,13,16) 108.8825 109.3598 109.3237 calculate D2E/DX2 analyti! ! A35 A(15,13,16) 110.0629 107.6697 109.0495 calculate D2E/DX2 analyti! ! A36 A(4,16,13) 98.1574 85.0857 108.6639 calculate D2E/DX2 analyti! ! A37 A(4,16,17) 111.258 109.7422 110.3508 calculate D2E/DX2 analyti! ! A38 A(4,16,18) 88.0009 77.9867 106.6468 calculate D2E/DX2 analyti! ! A39 A(13,16,17) 109.4861 115.7937 110.8847 calculate D2E/DX2 analyti! ! A40 A(13,16,18) 120.1566 122.5156 107.4678 calculate D2E/DX2 analyti! ! A41 A(17,16,18) 123.286 121.6608 112.6426 calculate D2E/DX2 analyti! ! A42 A(16,18,19) 120.4052 121.9957 119.6653 calculate D2E/DX2 analyti! ! A43 A(16,18,20) 117.8891 120.5171 114.2294 calculate D2E/DX2 analyti! ! A44 A(19,18,20) 121.6927 117.4872 126.1016 calculate D2E/DX2 analyti! ! A45 A(18,20,21) 121.0969 117.4872 126.0983 calculate D2E/DX2 analyti! ! A46 A(18,20,22) 118.2744 120.5171 114.2315 calculate D2E/DX2 analyti! ! A47 A(21,20,22) 120.399 121.9957 119.6659 calculate D2E/DX2 analyti! ! A48 A(6,22,10) 91.9239 74.5404 108.6613 calculate D2E/DX2 analyti! ! A49 A(6,22,20) 92.8341 82.7618 106.6382 calculate D2E/DX2 analyti! ! A50 A(6,22,23) 109.7409 112.0437 110.3454 calculate D2E/DX2 analyti! ! A51 A(10,22,20) 119.0788 122.5156 107.4805 calculate D2E/DX2 analyti! ! A52 A(10,22,23) 112.8839 115.7937 110.8928 calculate D2E/DX2 analyti! ! A53 A(20,22,23) 122.0211 121.6608 112.6382 calculate D2E/DX2 analyti! ! D1 D(8,1,2,3) -173.884 -179.9869 -179.6118 calculate D2E/DX2 analyti! ! D2 D(8,1,2,4) -1.8378 0.0098 1.292 calculate D2E/DX2 analyti! ! D3 D(2,1,8,6) 2.4741 -0.0098 -1.2809 calculate D2E/DX2 analyti! ! D4 D(2,1,8,9) 174.6168 179.9869 179.6066 calculate D2E/DX2 analyti! ! D5 D(2,1,8,11) 88.0421 85.4493 80.5483 calculate D2E/DX2 analyti! ! D6 D(1,2,4,5) 162.3438 -179.9687 118.0208 calculate D2E/DX2 analyti! ! D7 D(1,2,4,6) 0.3857 -0.0061 -0.7779 calculate D2E/DX2 analyti! ! D8 D(1,2,4,16) -114.3813 -111.3858 -119.6909 calculate D2E/DX2 analyti! ! D9 D(3,2,4,5) -27.6874 0.0271 -60.8619 calculate D2E/DX2 analyti! ! D10 D(3,2,4,6) 170.3545 179.9897 -179.6606 calculate D2E/DX2 analyti! ! D11 D(3,2,4,16) 55.5875 68.61 61.4264 calculate D2E/DX2 analyti! ! D12 D(2,4,6,7) 159.4727 -179.9582 117.1637 calculate D2E/DX2 analyti! ! D13 D(2,4,6,8) 1.0774 0.0 0.0157 calculate D2E/DX2 analyti! ! D14 D(2,4,6,22) -104.8317 -96.9784 -121.3345 calculate D2E/DX2 analyti! ! D15 D(5,4,6,7) -1.1461 0.0 0.0055 calculate D2E/DX2 analyti! ! D16 D(5,4,6,8) -159.5414 179.9582 -117.1425 calculate D2E/DX2 analyti! ! D17 D(5,4,6,22) 94.5495 82.9798 121.5073 calculate D2E/DX2 analyti! ! D18 D(16,4,6,7) -95.9166 -83.5488 -121.4978 calculate D2E/DX2 analyti! ! D19 D(16,4,6,8) 105.6881 96.4094 121.3542 calculate D2E/DX2 analyti! ! D20 D(16,4,6,22) -0.221 -0.569 0.004 calculate D2E/DX2 analyti! ! D21 D(2,4,16,13) 50.1267 46.2647 55.9989 calculate D2E/DX2 analyti! ! D22 D(2,4,16,17) -64.5411 -69.4032 -65.7781 calculate D2E/DX2 analyti! ! D23 D(2,4,16,18) 170.3125 171.0072 171.5736 calculate D2E/DX2 analyti! ! D24 D(5,4,16,13) 172.5457 169.8891 177.8431 calculate D2E/DX2 analyti! ! D25 D(5,4,16,17) 57.8778 54.2212 56.066 calculate D2E/DX2 analyti! ! D26 D(5,4,16,18) -67.2686 -65.3684 -66.5822 calculate D2E/DX2 analyti! ! D27 D(6,4,16,13) -59.6909 -62.7788 -59.7036 calculate D2E/DX2 analyti! ! D28 D(6,4,16,17) -174.3588 -178.4467 178.5194 calculate D2E/DX2 analyti! ! D29 D(6,4,16,18) 60.4948 61.9637 55.8712 calculate D2E/DX2 analyti! ! D30 D(4,6,8,1) -2.2164 0.0061 0.7505 calculate D2E/DX2 analyti! ! D31 D(4,6,8,9) -172.3324 -179.9897 179.653 calculate D2E/DX2 analyti! ! D32 D(4,6,8,11) -77.3241 -70.5896 -92.7961 calculate D2E/DX2 analyti! ! D33 D(7,6,8,1) -161.9513 179.9687 -118.0446 calculate D2E/DX2 analyti! ! D34 D(7,6,8,9) 27.9327 -0.0271 60.8578 calculate D2E/DX2 analyti! ! D35 D(7,6,8,11) 122.941 109.3731 148.4087 calculate D2E/DX2 analyti! ! D36 D(22,6,8,1) 111.7819 112.4512 119.6706 calculate D2E/DX2 analyti! ! D37 D(22,6,8,9) -58.3342 -67.5446 -61.427 calculate D2E/DX2 analyti! ! D38 D(4,6,22,10) 60.8376 67.1263 59.7001 calculate D2E/DX2 analyti! ! D39 D(4,6,22,20) -58.4074 -59.5514 -55.8837 calculate D2E/DX2 analyti! ! D40 D(4,6,22,23) 176.0157 179.156 -178.5179 calculate D2E/DX2 analyti! ! D41 D(7,6,22,10) -172.3708 -165.8875 -177.8487 calculate D2E/DX2 analyti! ! D42 D(7,6,22,20) 68.3842 67.4347 66.5675 calculate D2E/DX2 analyti! ! D43 D(7,6,22,23) -57.1927 -53.8578 -56.0667 calculate D2E/DX2 analyti! ! D44 D(8,6,22,10) -50.9891 -42.1133 -56.0144 calculate D2E/DX2 analyti! ! D45 D(8,6,22,20) -170.2341 -168.791 -171.5982 calculate D2E/DX2 analyti! ! D46 D(8,6,22,23) 64.189 69.9164 65.7676 calculate D2E/DX2 analyti! ! D47 D(1,8,11,10) -123.1531 -145.3168 -103.9764 calculate D2E/DX2 analyti! ! D48 D(6,8,11,10) -14.7099 -36.5865 6.2788 calculate D2E/DX2 analyti! ! D49 D(9,8,11,10) 120.0841 100.0617 139.3262 calculate D2E/DX2 analyti! ! D50 D(12,10,11,8) -139.726 -123.9531 -152.8586 calculate D2E/DX2 analyti! ! D51 D(13,10,11,8) 103.0884 118.4633 86.6719 calculate D2E/DX2 analyti! ! D52 D(22,10,11,8) -23.3755 -6.649 -34.5505 calculate D2E/DX2 analyti! ! D53 D(11,10,13,14) 13.1625 26.8021 0.0247 calculate D2E/DX2 analyti! ! D54 D(11,10,13,15) 131.1042 143.0105 118.8433 calculate D2E/DX2 analyti! ! D55 D(11,10,13,16) -106.9429 -96.0081 -120.7639 calculate D2E/DX2 analyti! ! D56 D(12,10,13,14) -104.0891 -89.4063 -118.7913 calculate D2E/DX2 analyti! ! D57 D(12,10,13,15) 13.8525 26.8021 0.0273 calculate D2E/DX2 analyti! ! D58 D(12,10,13,16) 135.8054 147.7835 120.42 calculate D2E/DX2 analyti! ! D59 D(22,10,13,14) 135.0438 147.7835 120.8006 calculate D2E/DX2 analyti! ! D60 D(22,10,13,15) -107.0146 -96.0081 -120.3808 calculate D2E/DX2 analyti! ! D61 D(22,10,13,16) 14.9383 24.9734 0.0119 calculate D2E/DX2 analyti! ! D62 D(11,10,22,6) 44.275 33.1844 61.4193 calculate D2E/DX2 analyti! ! D63 D(11,10,22,20) 138.5928 103.8353 176.4566 calculate D2E/DX2 analyti! ! D64 D(11,10,22,23) -68.1211 -74.2032 -60.0281 calculate D2E/DX2 analyti! ! D65 D(12,10,22,6) 162.1316 148.7395 178.8116 calculate D2E/DX2 analyti! ! D66 D(12,10,22,20) -103.5507 -140.6097 -66.1512 calculate D2E/DX2 analyti! ! D67 D(12,10,22,23) 49.7354 41.3519 57.3642 calculate D2E/DX2 analyti! ! D68 D(13,10,22,6) -75.7975 -88.7183 -60.0132 calculate D2E/DX2 analyti! ! D69 D(13,10,22,20) 18.5203 -18.0674 55.024 calculate D2E/DX2 analyti! ! D70 D(13,10,22,23) 171.8064 163.8941 178.5394 calculate D2E/DX2 analyti! ! D71 D(10,13,16,4) 53.0372 54.3216 59.993 calculate D2E/DX2 analyti! ! D72 D(10,13,16,17) 169.0931 163.8941 -178.5563 calculate D2E/DX2 analyti! ! D73 D(10,13,16,18) -39.4001 -18.0674 -55.049 calculate D2E/DX2 analyti! ! D74 D(14,13,16,4) -66.4076 -68.2206 -61.4507 calculate D2E/DX2 analyti! ! D75 D(14,13,16,17) 49.6484 41.3519 60.0 calculate D2E/DX2 analyti! ! D76 D(14,13,16,18) -158.8449 -140.6097 -176.4927 calculate D2E/DX2 analyti! ! D77 D(15,13,16,4) 173.9762 176.2244 -178.843 calculate D2E/DX2 analyti! ! D78 D(15,13,16,17) -69.9679 -74.2032 -57.3922 calculate D2E/DX2 analyti! ! D79 D(15,13,16,18) 81.5389 103.8353 66.1151 calculate D2E/DX2 analyti! ! D80 D(4,16,18,19) 109.2558 105.4673 121.8781 calculate D2E/DX2 analyti! ! D81 D(4,16,18,20) -69.4554 -74.483 -58.7759 calculate D2E/DX2 analyti! ! D82 D(13,16,18,19) -152.4692 -178.3906 -121.7464 calculate D2E/DX2 analyti! ! D83 D(13,16,18,20) 28.8196 1.6591 57.5996 calculate D2E/DX2 analyti! ! D84 D(17,16,18,19) -5.0164 -0.4656 0.6787 calculate D2E/DX2 analyti! ! D85 D(17,16,18,20) 176.2725 179.5841 -179.9753 calculate D2E/DX2 analyti! ! D86 D(16,18,20,21) -177.851 -172.5227 -179.2584 calculate D2E/DX2 analyti! ! D87 D(16,18,20,22) 7.6344 7.4298 -0.0226 calculate D2E/DX2 analyti! ! D88 D(19,18,20,21) 3.4553 7.5248 0.0383 calculate D2E/DX2 analyti! ! D89 D(19,18,20,22) -171.0592 -172.5227 179.274 calculate D2E/DX2 analyti! ! D90 D(18,20,22,6) 62.6254 68.1052 58.8143 calculate D2E/DX2 analyti! ! D91 D(18,20,22,10) -31.1583 1.6591 -57.5602 calculate D2E/DX2 analyti! ! D92 D(18,20,22,23) 178.0821 179.5841 179.9985 calculate D2E/DX2 analyti! ! D93 D(21,20,22,6) -111.9289 -111.9445 -121.8964 calculate D2E/DX2 analyti! ! D94 D(21,20,22,10) 154.2874 -178.3906 121.7291 calculate D2E/DX2 analyti! ! D95 D(21,20,22,23) 3.5278 -0.4656 -0.7122 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.238277 -1.239015 1.174410 2 6 0 -2.557404 0.133270 0.941454 3 8 0 -3.032612 0.726558 1.893433 4 6 0 -2.033025 0.561859 -0.410744 5 1 0 -2.387604 1.467989 -0.935926 6 6 0 -1.394753 -0.626049 -0.973803 7 1 0 -1.174095 -0.822542 -2.039318 8 6 0 -1.571300 -1.765251 0.045919 9 8 0 -1.146681 -2.903103 0.140970 10 6 0 0.340251 -0.373294 0.615388 11 1 0 -0.327721 -1.114330 0.999675 12 1 0 1.378455 -0.591645 0.978414 13 6 0 -0.111035 0.918880 1.190489 14 1 0 -0.834084 0.691011 2.017701 15 1 0 0.783494 1.445689 1.617738 16 6 0 -0.779980 1.781975 0.194824 17 1 0 -1.265997 2.634749 0.711431 18 6 0 -0.282613 1.856126 -1.135350 19 1 0 -0.439526 2.759257 -1.736923 20 6 0 0.382315 0.735039 -1.650006 21 1 0 0.817247 0.747140 -2.656408 22 6 0 0.377955 -0.467035 -0.879081 23 1 0 0.857610 -1.399454 -1.240808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.428033 0.000000 3 O 2.238625 1.218227 0.000000 4 C 2.407902 1.512316 2.517048 0.000000 5 H 3.435650 2.309732 2.995168 1.105718 0.000000 6 C 2.387903 2.365699 3.568357 1.461353 2.317796 7 H 3.410863 3.422298 4.617395 2.303603 2.817199 8 C 1.412542 2.319217 3.428973 2.416024 3.476235 9 O 2.242492 3.442452 4.449978 3.618834 4.669693 10 C 2.776830 2.959617 3.770846 2.749527 3.638419 11 H 1.922577 2.555657 3.391771 2.776140 3.828581 12 H 3.679437 4.002231 4.693872 3.859861 4.699999 13 C 3.030170 2.581458 3.011102 2.526946 3.163215 14 H 2.531383 2.106944 2.202324 2.711362 3.426519 15 H 4.066359 3.652589 3.893048 3.581714 4.071555 16 C 3.494653 2.536714 3.012230 1.850815 1.990386 17 H 4.020662 2.824541 2.856440 2.478806 2.309354 18 C 4.328916 3.529309 4.244049 2.294368 2.149746 19 H 5.262845 4.307541 4.902595 3.021017 2.470622 20 C 4.329171 3.964812 4.921154 2.720226 2.952892 21 H 5.287363 4.970887 5.960109 3.633372 3.708201 22 C 3.414301 3.505859 4.554501 2.662854 3.375776 23 H 3.929827 4.332878 5.429294 3.590478 4.341267 6 7 8 9 10 6 C 0.000000 7 H 1.105722 0.000000 8 C 1.539086 2.322647 0.000000 9 O 2.547397 3.013825 1.218213 0.000000 10 C 2.366359 3.089099 2.432256 2.972536 0.000000 11 H 2.295994 3.168117 1.697008 2.146574 1.069110 12 H 3.391610 3.959233 3.308769 3.524268 1.121308 13 C 2.952778 3.820249 3.262970 4.096536 1.484626 14 H 3.316338 4.343484 3.234909 4.066632 2.116197 15 H 3.968999 4.727694 4.280865 4.981808 2.123646 16 C 2.746309 3.454016 3.637467 4.699715 2.465152 17 H 3.672791 4.419042 4.460506 5.568434 3.411390 18 C 2.724729 2.964315 4.021254 5.002586 2.902302 19 H 3.599320 3.668831 4.993056 6.007401 3.994283 20 C 2.338329 2.236076 3.597808 4.333763 2.522337 21 H 3.099961 2.609625 4.395434 5.000661 3.491067 22 C 1.782345 1.970125 2.518053 3.049500 1.497881 23 H 2.396370 2.257935 2.772919 2.861373 2.183146 11 12 13 14 15 11 H 0.000000 12 H 1.784570 0.000000 13 C 2.053608 2.131957 0.000000 14 H 2.133550 2.760554 1.122054 0.000000 15 H 2.858408 2.216629 1.122609 1.829226 0.000000 16 C 3.039885 3.302564 1.477758 2.125090 2.140613 17 H 3.875440 4.180194 2.123120 2.381387 2.536862 18 C 3.658411 3.635756 2.513443 3.406368 2.980694 19 H 4.744063 4.680454 3.473418 4.304708 3.804601 20 C 3.308341 3.108211 2.888876 3.864407 3.368104 21 H 4.259456 3.913979 3.961038 4.957554 4.330986 22 C 2.108719 2.113484 2.538305 3.346858 3.171291 23 H 2.550700 2.418424 3.496305 4.224897 4.033809 16 17 18 19 20 16 C 0.000000 17 H 1.109197 0.000000 18 C 1.422053 2.232465 0.000000 19 H 2.191491 2.587082 1.096429 0.000000 20 C 2.418760 3.449958 1.401369 2.186420 0.000000 21 H 3.428053 4.386949 2.180175 2.544317 1.096430 22 C 2.748114 3.854007 2.428806 3.437023 1.428050 23 H 3.855416 4.959409 3.451091 4.384469 2.224727 21 22 23 21 H 0.000000 22 C 2.196836 0.000000 23 H 2.571657 1.109198 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -1.964847 0.222431 0.030473 2 6 0 -1.091051 1.265168 -0.403644 3 8 0 -1.397288 2.386770 -0.039906 4 6 0 0.131890 0.670514 -1.065386 5 1 0 0.804504 1.251313 -1.723318 6 6 0 -0.062751 -0.776815 -1.011457 7 1 0 0.428017 -1.539489 -1.643990 8 6 0 -1.423015 -1.029203 -0.337095 9 8 0 -2.012529 -2.019386 0.057942 10 6 0 0.321589 -0.681010 1.321515 11 1 0 -0.738027 -0.707848 1.181904 12 1 0 0.575864 -1.174742 2.295633 13 6 0 0.685642 0.756219 1.398649 14 1 0 -0.261903 1.342260 1.531760 15 1 0 1.340742 0.905739 2.297949 16 6 0 1.376709 1.234036 0.182966 17 1 0 1.447944 2.340646 0.208638 18 6 0 2.331326 0.405423 -0.468450 19 1 0 3.147505 0.850419 -1.049817 20 6 0 2.174404 -0.983142 -0.363114 21 1 0 2.898992 -1.670824 -0.815028 22 6 0 0.983960 -1.485154 0.245287 23 1 0 0.781466 -2.572213 0.332579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2707220 1.0418329 0.7424260 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 -3.713022897891 0.420333226589 0.057584687725 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.061786710536 2.390820823087 -0.762775812828 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 9 - 12 -2.640492316901 4.510341834265 -0.075411292806 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.249235617663 1.267087050059 -2.013287960897 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.520292461715 2.364638778608 -3.256599994908 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 18 - 21 -0.118581797668 -1.467967617558 -1.911377623193 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 22 - 22 0.808834797424 -2.909212208865 -3.106691651467 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -2.689109162728 -1.944911102680 -0.637016619082 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 -3.803129346938 -3.816085596007 0.109494325868 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 0.607714884413 -1.286923246245 2.497301378072 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -1.394668477761 -1.337639172221 2.233475745960 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.088224711765 -2.219940504293 4.338117087233 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 1.295675371787 1.429047626536 2.643063971005 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 41 - 41 -0.494925817229 2.536504733978 2.894606210485 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 42 - 42 2.533635045422 1.711599302519 4.342493834048 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 2.601603048919 2.331990355514 0.345755102968 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 47 - 47 2.736217254294 4.423180075434 0.394268033618 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 48 - 51 4.405567188835 0.766138789911 -0.885243000139 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 52 - 52 5.947922497593 1.607059549381 -1.983866985165 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 53 - 56 4.109028482026 -1.857869344434 -0.686186231032 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 57 - 57 5.478300691066 -3.157399013960 -1.540179427545 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 58 - 61 1.859414128875 -2.806534899485 0.463525466409 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 62 - 62 1.476757020034 -4.860777867577 0.628483353753 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 484.8309761661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.189225673281E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.56D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.44D-05 Max=3.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.45D-06 Max=6.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=1.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.03D-07 Max=2.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=3.07D-08 Max=2.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.65D-09 Max=3.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.61210 -1.46162 -1.45602 -1.36808 -1.22173 Alpha occ. eigenvalues -- -1.21399 -1.18125 -0.95869 -0.90174 -0.88224 Alpha occ. eigenvalues -- -0.83110 -0.80769 -0.68998 -0.68470 -0.66332 Alpha occ. eigenvalues -- -0.65108 -0.63232 -0.59668 -0.57426 -0.56882 Alpha occ. eigenvalues -- -0.56265 -0.55744 -0.54053 -0.53402 -0.51636 Alpha occ. eigenvalues -- -0.48184 -0.46838 -0.46039 -0.45008 -0.44343 Alpha occ. eigenvalues -- -0.43513 -0.42586 -0.37318 -0.35969 Alpha virt. eigenvalues -- -0.01574 0.00803 0.02333 0.04422 0.06403 Alpha virt. eigenvalues -- 0.07551 0.08327 0.09893 0.11086 0.11431 Alpha virt. eigenvalues -- 0.12089 0.12370 0.12655 0.13034 0.13954 Alpha virt. eigenvalues -- 0.14172 0.14487 0.14609 0.15360 0.15609 Alpha virt. eigenvalues -- 0.16192 0.16692 0.17267 0.17848 0.18702 Alpha virt. eigenvalues -- 0.18922 0.22279 0.22504 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.61210 -1.46162 -1.45602 -1.36808 -1.22173 1 1 O 1S 0.33195 0.42465 0.11110 0.55884 0.11647 2 1PX 0.10407 0.06642 0.03419 0.10112 -0.00446 3 1PY -0.02346 -0.04437 0.11156 -0.01743 0.00088 4 1PZ -0.03984 -0.04361 -0.01678 -0.06253 0.00723 5 2 C 1S 0.28951 0.16252 0.40045 -0.02473 0.00655 6 1PX 0.01113 -0.09386 -0.06748 -0.03097 0.03356 7 1PY -0.05494 -0.01864 0.18544 -0.28527 -0.04755 8 1PZ 0.02697 0.03689 0.07409 -0.02273 0.01500 9 3 O 1S 0.15329 0.15795 0.61072 -0.45048 -0.13472 10 1PX 0.02375 -0.00115 0.05256 -0.04520 0.00867 11 1PY -0.07252 -0.05975 -0.19104 0.08720 0.01312 12 1PZ -0.01423 -0.01456 -0.05875 0.03972 0.01664 13 4 C 1S 0.28764 -0.09314 0.06666 0.05292 0.01821 14 1PX -0.02210 -0.08227 -0.04609 -0.04082 0.05479 15 1PY -0.04473 0.01353 0.05749 -0.04341 0.11753 16 1PZ 0.07083 -0.01949 0.02204 0.00205 0.04935 17 5 H 1S 0.08556 -0.05453 0.02119 -0.00214 0.04553 18 6 C 1S 0.29885 -0.05224 -0.08538 0.06077 -0.32143 19 1PX -0.00950 -0.10116 0.00839 -0.02794 -0.02895 20 1PY 0.04836 -0.01608 0.04181 0.04886 0.06015 21 1PZ 0.07304 -0.00592 -0.02881 0.00200 -0.04464 22 7 H 1S 0.08847 -0.03634 -0.03798 0.00195 -0.14757 23 8 C 1S 0.31049 0.33906 -0.24916 -0.03310 -0.06381 24 1PX 0.02382 -0.12739 0.05527 0.05470 -0.13089 25 1PY 0.04949 -0.03261 0.15045 0.29756 -0.01630 26 1PZ 0.03209 0.06993 -0.05295 -0.03644 0.05272 27 9 O 1S 0.17109 0.42565 -0.42428 -0.48551 0.14022 28 1PX 0.04622 0.06141 -0.07522 -0.07005 -0.01877 29 1PY 0.07079 0.13124 -0.11198 -0.07887 0.02221 30 1PZ -0.01728 -0.04370 0.04389 0.04586 0.00016 31 10 C 1S 0.26638 -0.16334 -0.08644 -0.03174 -0.04660 32 1PX 0.00889 -0.06249 -0.00127 -0.01588 -0.00490 33 1PY 0.02842 -0.02749 0.01934 -0.00061 0.15053 34 1PZ -0.06978 0.03206 0.02415 -0.00011 0.08229 35 11 H 1S 0.14234 0.00361 -0.05245 0.00357 -0.02373 36 12 H 1S 0.07039 -0.05006 -0.02673 -0.01331 -0.01541 37 13 C 1S 0.23609 -0.20018 -0.00355 -0.05166 0.37020 38 1PX -0.00436 -0.03389 -0.01156 -0.00968 0.04632 39 1PY -0.04055 0.02776 0.02933 -0.00180 0.06364 40 1PZ -0.06583 0.05207 -0.00558 0.00892 -0.06782 41 14 H 1S 0.09131 -0.04326 0.03179 -0.02089 0.13135 42 15 H 1S 0.06382 -0.06365 -0.00417 -0.01861 0.12983 43 16 C 1S 0.24454 -0.25871 0.01027 -0.06386 0.44569 44 1PX -0.03302 -0.01185 -0.02342 -0.00520 -0.00933 45 1PY -0.06823 0.07150 0.01902 0.00755 -0.01221 46 1PZ -0.00405 0.00188 -0.00353 -0.00616 0.05641 47 17 H 1S 0.06574 -0.06821 0.01409 -0.02356 0.16376 48 18 C 1S 0.19705 -0.26624 -0.03906 -0.06054 0.16108 49 1PX -0.06894 0.06624 0.00519 0.01006 -0.05171 50 1PY -0.02032 0.02825 0.02066 0.00405 0.13638 51 1PZ 0.02759 -0.03516 -0.00481 -0.01020 0.05383 52 19 H 1S 0.04691 -0.06984 -0.00887 -0.01727 0.05712 53 20 C 1S 0.19784 -0.25070 -0.07694 -0.05341 -0.22869 54 1PX -0.06536 0.05148 0.02427 0.00563 0.09576 55 1PY 0.03844 -0.05503 -0.00148 -0.01128 0.09662 56 1PZ 0.01987 -0.02126 -0.00862 -0.00614 -0.01802 57 21 H 1S 0.04673 -0.06475 -0.02122 -0.01506 -0.08378 58 22 C 1S 0.26069 -0.21214 -0.11814 -0.04232 -0.40567 59 1PX -0.02291 -0.04072 0.01208 -0.00999 0.00099 60 1PY 0.07708 -0.06398 -0.01684 -0.00402 -0.00327 61 1PZ -0.01139 0.00815 0.00465 -0.00437 0.06433 62 23 H 1S 0.07110 -0.04913 -0.04089 -0.01653 -0.15028 6 7 8 9 10 O O O O O Eigenvalues -- -1.21399 -1.18125 -0.95869 -0.90174 -0.88224 1 1 O 1S -0.00185 -0.36681 -0.01666 -0.06026 0.14564 2 1PX 0.00210 0.04035 -0.03513 0.02596 -0.08139 3 1PY -0.00734 -0.00064 -0.29040 -0.08733 0.02739 4 1PZ 0.03592 -0.01901 0.00979 0.01985 0.03978 5 2 C 1S -0.06901 0.12678 -0.37297 0.02893 -0.08022 6 1PX -0.04265 0.18447 -0.04836 0.06489 -0.02770 7 1PY 0.03252 -0.05614 0.12702 0.01439 0.03605 8 1PZ 0.05977 -0.10019 0.04485 -0.06460 0.01818 9 3 O 1S 0.04030 -0.12045 0.29371 0.01041 0.03005 10 1PX -0.00537 0.03843 -0.03476 0.01521 -0.00897 11 1PY -0.00244 0.01007 0.11967 0.01250 0.02234 12 1PZ 0.01692 -0.01354 0.03816 -0.03416 0.00036 13 4 C 1S -0.26421 0.44744 -0.25512 0.13794 0.00304 14 1PX -0.03063 -0.08216 0.10100 0.01394 0.13630 15 1PY 0.01007 -0.05615 -0.13830 0.08070 0.07886 16 1PZ 0.01616 0.02086 -0.02810 -0.02325 0.02050 17 5 H 1S -0.12751 0.12561 -0.08974 0.10550 0.06802 18 6 C 1S -0.12326 0.35757 0.26983 -0.18788 -0.06123 19 1PX -0.01904 -0.06723 -0.12624 -0.04762 0.11334 20 1PY -0.07429 0.12319 -0.11519 0.10270 -0.07409 21 1PZ 0.05905 -0.00976 0.02937 0.04103 0.04779 22 7 H 1S -0.05012 0.07888 0.10350 -0.15180 0.01184 23 8 C 1S -0.02582 0.08633 0.37339 0.02227 -0.12121 24 1PX 0.02749 0.14468 0.08843 -0.02151 -0.03561 25 1PY 0.01583 -0.01775 0.10663 0.04240 -0.03117 26 1PZ 0.04505 -0.08378 -0.04603 0.09339 0.04668 27 9 O 1S -0.09117 -0.04876 -0.29501 -0.05086 0.04986 28 1PX 0.00425 0.02602 0.06799 0.00891 -0.01498 29 1PY -0.00793 -0.01478 0.10341 0.03971 -0.03070 30 1PZ 0.02299 -0.01380 -0.03919 0.04245 0.02311 31 10 C 1S 0.50704 -0.02921 -0.06263 0.39634 -0.04381 32 1PX 0.00941 -0.05133 -0.05672 -0.07953 0.05968 33 1PY 0.04898 0.03352 0.01619 -0.12968 -0.21275 34 1PZ 0.01168 -0.00333 -0.01177 0.03068 -0.13046 35 11 H 1S 0.19303 0.01308 0.03655 0.21646 -0.04887 36 12 H 1S 0.18514 -0.02396 -0.04046 0.18920 -0.02138 37 13 C 1S 0.36418 0.03611 0.02065 -0.33380 -0.24044 38 1PX -0.05545 -0.03466 0.05033 -0.06744 0.10142 39 1PY -0.11726 0.02411 0.03510 -0.20250 0.08194 40 1PZ 0.04514 -0.02129 -0.01353 0.02513 -0.14058 41 14 H 1S 0.13163 0.03143 -0.01549 -0.15510 -0.12963 42 15 H 1S 0.13066 -0.00215 0.01875 -0.15513 -0.11934 43 16 C 1S -0.13807 0.00843 0.15591 -0.09588 0.36640 44 1PX -0.08769 -0.11811 0.10822 0.13431 0.03797 45 1PY 0.02394 0.04458 -0.00409 -0.05896 0.08883 46 1PZ 0.16022 -0.01206 0.02128 -0.24058 -0.08179 47 17 H 1S -0.04379 0.01862 0.06358 -0.06679 0.19635 48 18 C 1S -0.37184 -0.29519 0.15097 0.29903 -0.13814 49 1PX 0.03657 -0.02474 -0.00560 0.03055 -0.14388 50 1PY 0.02214 0.11104 0.09726 0.07706 0.27158 51 1PZ 0.01867 -0.02602 0.02566 -0.05104 0.07096 52 19 H 1S -0.13218 -0.09684 0.07165 0.16622 -0.07620 53 20 C 1S -0.22567 -0.39403 -0.15626 -0.16706 -0.28973 54 1PX -0.03410 -0.00461 0.02983 0.08776 -0.18771 55 1PY -0.10514 -0.05153 0.08277 0.17689 -0.13279 56 1PZ 0.05479 -0.02632 -0.03490 -0.01089 0.10039 57 21 H 1S -0.07798 -0.13543 -0.07216 -0.09456 -0.16432 58 22 C 1S 0.15218 -0.17358 -0.14061 -0.09897 0.37323 59 1PX -0.09537 -0.13430 -0.11414 -0.14169 -0.08316 60 1PY 0.01897 -0.01233 0.00585 0.05311 -0.08460 61 1PZ 0.14096 -0.00911 -0.04204 0.22128 0.05298 62 23 H 1S 0.06129 -0.05117 -0.04997 -0.04556 0.20578 11 12 13 14 15 O O O O O Eigenvalues -- -0.83110 -0.80769 -0.68998 -0.68470 -0.66332 1 1 O 1S -0.00332 -0.25894 0.05163 -0.11649 -0.05969 2 1PX 0.07553 0.20458 0.08440 0.26292 0.18497 3 1PY 0.47526 -0.01791 0.02712 -0.02134 -0.03413 4 1PZ -0.01469 -0.09916 0.39693 -0.00432 -0.09902 5 2 C 1S 0.14454 0.33495 -0.04619 -0.04625 -0.06827 6 1PX -0.28330 0.06726 0.10374 0.03630 0.07151 7 1PY -0.10686 -0.01499 0.05150 -0.20064 -0.21962 8 1PZ 0.14088 -0.01821 0.26746 0.08881 -0.06412 9 3 O 1S -0.12966 -0.23875 -0.05910 0.15439 0.19968 10 1PX -0.10920 0.08627 0.11650 -0.06375 -0.05088 11 1PY -0.15567 -0.18987 -0.08692 0.15682 0.29082 12 1PZ 0.03074 -0.06771 0.16203 0.15199 0.10184 13 4 C 1S -0.25046 -0.21301 -0.01364 -0.06960 0.00544 14 1PX -0.02679 -0.19755 0.14703 -0.07622 -0.14239 15 1PY -0.14309 0.19398 0.04934 -0.16686 -0.00361 16 1PZ 0.01763 0.15106 0.07480 0.21438 -0.01663 17 5 H 1S -0.14969 -0.14807 0.03991 -0.21320 -0.02795 18 6 C 1S 0.24879 -0.19848 0.01433 -0.04852 -0.00158 19 1PX -0.02177 -0.23384 0.12797 -0.04226 -0.13140 20 1PY -0.12871 -0.13580 -0.09063 0.18940 0.04155 21 1PZ -0.00960 0.15618 0.06267 0.18878 -0.00895 22 7 H 1S 0.14070 -0.13495 0.06304 -0.19776 -0.03533 23 8 C 1S -0.14032 0.32041 -0.07313 -0.04579 -0.08044 24 1PX 0.24562 0.08644 0.13307 0.10998 0.12944 25 1PY -0.17414 -0.01227 -0.07037 0.17316 0.20138 26 1PZ -0.13084 -0.02351 0.27805 0.07342 -0.05567 27 9 O 1S 0.13331 -0.22527 -0.03212 0.15335 0.21118 28 1PX 0.06086 0.13447 0.13845 -0.08668 -0.13380 29 1PY -0.17684 0.14300 0.02090 -0.13854 -0.27042 30 1PZ -0.02214 -0.06903 0.18587 0.15697 0.12564 31 10 C 1S 0.05316 -0.08469 -0.01687 -0.02620 0.00289 32 1PX -0.01773 -0.03387 -0.31642 -0.00642 -0.06747 33 1PY -0.00916 -0.08561 0.02443 0.03856 -0.11704 34 1PZ -0.00303 -0.06430 -0.05626 -0.20071 0.10153 35 11 H 1S 0.00707 0.02300 0.26419 0.02915 0.04131 36 12 H 1S 0.02010 -0.04952 -0.09219 -0.13953 0.08857 37 13 C 1S -0.02626 -0.06721 -0.05982 -0.08838 0.00781 38 1PX 0.00971 0.02229 -0.23517 0.02548 -0.01317 39 1PY -0.03171 0.10285 0.11356 -0.03962 0.13186 40 1PZ 0.01830 -0.06924 -0.07956 -0.23096 0.10758 41 14 H 1S -0.01366 0.00147 0.16291 -0.07854 0.06548 42 15 H 1S -0.00167 -0.04305 -0.14480 -0.15634 0.07199 43 16 C 1S 0.02059 0.12766 0.02978 0.07207 0.03754 44 1PX 0.15043 0.02358 -0.13669 -0.05373 0.05263 45 1PY -0.03969 0.08315 0.12982 -0.16189 0.24691 46 1PZ -0.00225 0.05381 -0.08136 0.06751 0.03497 47 17 H 1S -0.01027 0.10302 0.09038 -0.07503 0.18203 48 18 C 1S 0.20997 0.02601 -0.04422 -0.06171 0.04020 49 1PX 0.03924 0.05014 0.02473 -0.14968 0.22652 50 1PY 0.09295 0.02577 -0.03899 -0.12112 0.11164 51 1PZ 0.00827 0.05208 -0.12078 0.15407 -0.09782 52 19 H 1S 0.12378 0.02280 0.02033 -0.18527 0.19347 53 20 C 1S -0.18376 0.06724 0.07524 0.04214 0.03218 54 1PX 0.02096 0.04227 0.06996 -0.08294 0.18943 55 1PY 0.12862 -0.05213 -0.05189 0.11278 -0.16586 56 1PZ -0.03236 0.04526 -0.15045 0.09815 -0.06876 57 21 H 1S -0.10798 0.05337 0.12423 -0.08588 0.18385 58 22 C 1S -0.07033 0.10623 -0.08566 -0.03237 0.04847 59 1PX -0.16167 0.01896 -0.08827 0.03015 -0.02236 60 1PY 0.01772 -0.08301 -0.04005 0.22913 -0.24389 61 1PZ -0.00426 0.03958 -0.15087 0.02116 0.06116 62 23 H 1S -0.02066 0.09185 -0.01200 -0.16440 0.18450 16 17 18 19 20 O O O O O Eigenvalues -- -0.65108 -0.63232 -0.59668 -0.57426 -0.56882 1 1 O 1S 0.01007 0.00827 -0.22834 -0.01855 0.05047 2 1PX -0.00002 -0.09563 0.33768 -0.02654 0.06826 3 1PY 0.30893 -0.14014 -0.05634 0.02324 -0.00083 4 1PZ -0.05006 -0.06732 -0.11763 0.12915 0.17781 5 2 C 1S -0.11061 0.05615 0.04713 0.00031 0.01823 6 1PX -0.18188 -0.02957 -0.23624 -0.15464 -0.00810 7 1PY -0.20805 0.21767 -0.07547 0.05991 0.03265 8 1PZ 0.02536 -0.08491 0.15387 -0.03636 -0.22633 9 3 O 1S 0.15760 -0.14533 -0.04207 -0.04412 0.01851 10 1PX -0.24542 0.08639 -0.24287 -0.17005 -0.03480 11 1PY 0.17450 -0.19089 -0.21735 -0.13200 0.12276 12 1PZ 0.12718 -0.21971 0.13284 -0.10068 -0.29717 13 4 C 1S 0.10658 -0.13060 -0.01521 0.08418 0.01440 14 1PX 0.11710 -0.03511 0.11579 -0.07136 -0.04597 15 1PY 0.02960 -0.04622 -0.13851 -0.29038 0.14633 16 1PZ -0.07426 0.01255 -0.08821 -0.09251 -0.09807 17 5 H 1S 0.13754 -0.10175 0.04306 -0.06319 0.08430 18 6 C 1S -0.08216 0.15507 -0.01290 0.05110 -0.03155 19 1PX -0.12334 -0.00168 0.12780 0.09048 -0.08158 20 1PY 0.05496 -0.06484 0.10139 0.29986 -0.10184 21 1PZ -0.02083 -0.12802 -0.09688 -0.01974 0.06995 22 7 H 1S -0.09033 0.15644 0.03764 -0.09168 -0.01718 23 8 C 1S 0.11488 -0.05909 0.04857 -0.04178 0.00744 24 1PX 0.07048 -0.00747 -0.18513 -0.04712 0.31281 25 1PY -0.26974 0.17435 0.16060 -0.05682 -0.00804 26 1PZ -0.10206 -0.06405 0.13868 0.28172 0.22359 27 9 O 1S -0.16824 0.13385 -0.02454 -0.07614 0.03504 28 1PX 0.25363 -0.19524 -0.18492 0.09214 0.31198 29 1PY 0.10602 -0.14494 0.24186 0.24725 -0.16574 30 1PZ -0.20917 0.08125 0.13573 0.23932 0.31323 31 10 C 1S 0.11837 0.18937 -0.01458 -0.04151 -0.07347 32 1PX -0.02096 -0.06126 -0.06753 0.02983 -0.06613 33 1PY -0.03307 -0.04192 0.10003 -0.26335 0.10384 34 1PZ 0.10736 0.13329 0.15592 -0.06465 0.09994 35 11 H 1S 0.04852 0.10301 0.05587 0.01740 0.07541 36 12 H 1S 0.12231 0.16873 0.04960 0.03038 -0.01464 37 13 C 1S -0.09988 -0.16309 -0.00360 0.00783 0.03898 38 1PX 0.02892 0.07993 -0.06610 0.28034 0.17908 39 1PY -0.05281 -0.08003 -0.06931 0.21394 -0.09763 40 1PZ -0.06188 -0.10938 0.16523 0.00577 0.19623 41 14 H 1S -0.09187 -0.17009 0.03847 -0.09536 -0.13537 42 15 H 1S -0.07133 -0.11107 0.06006 0.15059 0.20330 43 16 C 1S 0.14275 0.21391 0.01358 0.01565 -0.01022 44 1PX -0.05638 0.02640 0.17337 -0.00905 0.19591 45 1PY 0.09802 0.17063 -0.00648 0.08203 -0.13523 46 1PZ -0.04060 0.04191 -0.15908 0.27594 -0.04246 47 17 H 1S 0.12825 0.22211 0.00571 0.06622 -0.09479 48 18 C 1S -0.18047 -0.15647 -0.01296 -0.01240 -0.00783 49 1PX -0.10373 -0.07410 -0.11705 0.14248 -0.14464 50 1PY -0.05178 -0.04037 0.22218 -0.14438 0.09549 51 1PZ 0.04555 0.09630 0.01034 0.03027 0.14960 52 19 H 1S -0.17035 -0.16472 -0.00904 0.01719 -0.11483 53 20 C 1S 0.17853 0.15635 -0.00784 -0.00001 0.02777 54 1PX 0.10143 0.10098 -0.16396 0.16794 -0.08782 55 1PY -0.13491 -0.09946 -0.19050 0.10577 -0.08288 56 1PZ -0.01849 -0.05917 0.03163 -0.01467 0.06487 57 21 H 1S 0.19439 0.18550 -0.00555 0.03757 -0.00934 58 22 C 1S -0.13539 -0.21061 0.00999 0.01113 -0.03631 59 1PX 0.11571 0.05130 0.19225 -0.12900 0.11192 60 1PY 0.03714 0.13338 -0.05740 -0.02243 -0.04581 61 1PZ 0.05885 -0.01803 -0.14273 0.18013 -0.14572 62 23 H 1S -0.09665 -0.19976 0.00876 0.04745 -0.00201 21 22 23 24 25 O O O O O Eigenvalues -- -0.56265 -0.55744 -0.54053 -0.53402 -0.51636 1 1 O 1S 0.07023 0.00275 -0.07307 0.00729 -0.03333 2 1PX 0.04209 -0.01468 0.25158 0.00171 0.23825 3 1PY -0.00556 0.09665 -0.02346 0.02332 -0.02903 4 1PZ 0.35464 -0.03217 -0.07355 -0.01028 0.10359 5 2 C 1S 0.00989 0.12752 0.04804 -0.00700 0.02195 6 1PX 0.28491 0.15424 0.03188 -0.01545 0.03104 7 1PY -0.00091 -0.23058 -0.13043 -0.00169 -0.05410 8 1PZ 0.27728 -0.21942 0.04769 -0.03977 0.11790 9 3 O 1S -0.00851 0.12619 0.04075 0.00203 0.01095 10 1PX 0.35237 0.04146 0.00155 0.01584 0.00556 11 1PY -0.03186 0.35976 0.07189 0.03979 -0.03323 12 1PZ 0.30849 -0.09559 0.13723 -0.03520 0.14128 13 4 C 1S 0.01240 -0.07103 -0.02287 -0.01884 0.00658 14 1PX -0.13066 -0.29219 0.07593 -0.02532 0.08426 15 1PY -0.13918 -0.00671 0.26783 0.03099 0.20125 16 1PZ 0.09147 0.17267 -0.09376 -0.08508 -0.07781 17 5 H 1S -0.14489 -0.24804 0.15418 0.05434 0.16477 18 6 C 1S 0.07077 0.04369 -0.01614 -0.00079 0.00994 19 1PX -0.07029 0.26668 0.06401 0.01456 0.04065 20 1PY 0.11958 -0.11764 -0.31351 0.01823 -0.21244 21 1PZ -0.10258 -0.14204 -0.15088 0.11373 -0.03386 22 7 H 1S 0.00106 0.23708 0.23438 -0.07931 0.14192 23 8 C 1S -0.00100 -0.12738 0.01123 0.01891 0.02877 24 1PX 0.00932 -0.22747 -0.03081 0.05532 0.02312 25 1PY -0.08636 -0.16849 0.07742 -0.01238 0.04541 26 1PZ -0.02580 0.16301 0.02770 0.01624 0.08738 27 9 O 1S -0.02749 -0.11750 0.01467 0.00202 0.00558 28 1PX 0.05990 0.00932 -0.07426 0.05889 -0.01123 29 1PY 0.00644 0.33333 0.02042 -0.02122 0.05077 30 1PZ -0.10993 0.02191 0.06657 0.01617 0.10572 31 10 C 1S -0.00344 0.04969 -0.01227 0.01092 0.03564 32 1PX 0.17967 -0.07784 0.00090 0.06419 0.32895 33 1PY -0.10851 0.07892 -0.23572 -0.04691 0.11607 34 1PZ 0.25061 0.03461 0.14083 -0.08304 -0.17247 35 11 H 1S -0.12439 0.06639 -0.00050 -0.02586 -0.19284 36 12 H 1S 0.23074 0.00697 0.16869 -0.02638 -0.08687 37 13 C 1S -0.07396 -0.03311 -0.03020 -0.02844 0.02590 38 1PX 0.12824 -0.01047 0.10394 -0.08446 0.27530 39 1PY -0.02238 -0.07518 0.18008 0.09719 -0.25127 40 1PZ 0.16126 -0.06078 0.07894 0.24200 -0.12980 41 14 H 1S -0.05115 -0.05541 0.01419 0.10240 -0.27267 42 15 H 1S 0.11896 -0.06596 0.10150 0.11094 0.02844 43 16 C 1S 0.00680 0.03880 -0.00499 -0.06689 -0.02354 44 1PX 0.16224 0.06625 -0.08447 0.04224 -0.09631 45 1PY -0.01171 0.03237 0.01276 0.44385 -0.00794 46 1PZ -0.03013 0.04918 0.04516 -0.05849 0.10624 47 17 H 1S 0.00919 0.04789 0.00944 0.31855 -0.02879 48 18 C 1S 0.01173 0.03118 0.00207 -0.01537 -0.05530 49 1PX -0.03360 0.05640 -0.16019 0.13991 0.21827 50 1PY 0.08015 0.07657 -0.34843 -0.03058 0.11027 51 1PZ 0.14263 0.01721 0.06633 -0.13184 -0.14557 52 19 H 1S -0.04614 0.06328 -0.22944 0.12035 0.20207 53 20 C 1S 0.01485 -0.02933 0.00497 0.03685 -0.03246 54 1PX -0.02761 -0.06336 -0.03097 -0.28194 0.11982 55 1PY -0.05200 -0.02886 0.36709 0.10077 -0.16106 56 1PZ 0.14142 -0.03468 -0.02633 0.14789 -0.06672 57 21 H 1S -0.02403 -0.02207 -0.18359 -0.22535 0.15163 58 22 C 1S -0.02875 -0.03268 -0.03690 0.05523 -0.00882 59 1PX 0.18216 -0.00578 -0.11839 0.13315 -0.06755 60 1PY -0.01804 0.03736 -0.03897 0.43346 0.19744 61 1PZ 0.07823 -0.14585 0.03515 -0.04524 0.07942 62 23 H 1S -0.01898 -0.05335 0.03285 -0.32530 -0.14975 26 27 28 29 30 O O O O O Eigenvalues -- -0.48184 -0.46838 -0.46039 -0.45008 -0.44343 1 1 O 1S 0.00171 0.00118 -0.00176 -0.00651 -0.00299 2 1PX -0.10288 -0.06448 0.29549 0.05645 -0.19855 3 1PY 0.01850 -0.06148 -0.05794 -0.03580 -0.01984 4 1PZ -0.25090 -0.17728 0.45815 -0.01733 -0.27202 5 2 C 1S 0.01232 -0.02320 -0.00538 0.00345 0.00609 6 1PX 0.02829 -0.03377 -0.04602 -0.00783 0.05905 7 1PY -0.01003 0.02653 0.02010 -0.00070 -0.00465 8 1PZ 0.03613 -0.00121 -0.04665 -0.02163 0.09506 9 3 O 1S 0.00107 -0.00849 -0.00059 0.00125 -0.00001 10 1PX 0.09122 -0.06697 -0.20731 -0.03409 0.09546 11 1PY 0.00016 -0.05182 0.01870 0.01502 -0.12614 12 1PZ 0.04549 0.00235 -0.28813 -0.06269 0.35622 13 4 C 1S -0.02036 -0.01259 0.00679 0.00246 0.05198 14 1PX 0.12572 0.04914 0.02772 0.06692 -0.05968 15 1PY -0.04129 -0.05480 -0.04834 0.03523 0.01501 16 1PZ 0.33702 0.12474 0.10369 0.06322 -0.09781 17 5 H 1S -0.12733 -0.07356 -0.05318 0.00748 0.05689 18 6 C 1S -0.00447 0.01428 -0.02914 -0.03139 -0.05748 19 1PX 0.15206 -0.02766 0.03592 0.07856 0.04714 20 1PY 0.02195 0.02788 0.06360 -0.03722 0.04272 21 1PZ 0.36264 -0.05980 0.09342 0.03823 0.03269 22 7 H 1S -0.13415 0.02416 -0.07635 0.01085 -0.05190 23 8 C 1S -0.00082 0.03965 0.00830 0.00029 -0.02260 24 1PX -0.00049 0.10391 -0.04976 -0.01566 -0.02444 25 1PY -0.00351 0.01895 0.00317 0.00653 -0.00290 26 1PZ 0.03749 0.13127 -0.09523 -0.04597 -0.03531 27 9 O 1S -0.00447 0.00151 0.00196 0.00325 -0.00052 28 1PX 0.03550 0.31673 -0.14729 0.03112 0.08884 29 1PY 0.03383 -0.05048 -0.08222 -0.11230 -0.10328 30 1PZ 0.05800 0.30066 -0.38996 -0.16362 -0.05115 31 10 C 1S -0.01847 -0.01566 -0.00863 -0.00194 0.03116 32 1PX 0.10238 0.21786 -0.02247 -0.16550 -0.33392 33 1PY -0.04639 0.05714 0.12735 -0.36655 0.15317 34 1PZ 0.09529 0.33612 0.14710 0.11406 0.01977 35 11 H 1S -0.12850 -0.20062 0.01409 0.13821 0.26947 36 12 H 1S 0.10471 0.27248 0.05927 0.20452 -0.09587 37 13 C 1S -0.01194 0.00341 -0.00475 -0.00467 -0.02976 38 1PX 0.14332 -0.12642 0.12526 0.15218 0.31716 39 1PY -0.04778 -0.07434 -0.13876 0.37843 -0.13250 40 1PZ 0.25630 -0.24982 -0.03506 -0.11321 -0.04701 41 14 H 1S -0.10286 0.01819 -0.18585 0.04170 -0.30411 42 15 H 1S 0.24079 -0.24836 0.02156 0.04570 0.10009 43 16 C 1S 0.01721 0.02694 0.02241 -0.00631 -0.00884 44 1PX -0.08587 -0.27156 -0.15830 -0.13963 0.00387 45 1PY 0.01849 0.02587 0.11070 -0.28808 0.06261 46 1PZ -0.23581 0.03153 0.03247 0.14797 0.23226 47 17 H 1S 0.01932 0.01720 0.09801 -0.29046 0.05526 48 18 C 1S -0.03814 0.02021 -0.00334 0.00684 -0.00115 49 1PX -0.17979 0.10188 0.03234 0.05352 0.13911 50 1PY -0.02027 -0.07563 -0.13829 0.20806 -0.07868 51 1PZ -0.20401 -0.17825 -0.18085 -0.14062 -0.01263 52 19 H 1S -0.06126 0.14232 0.05648 0.19631 0.07814 53 20 C 1S -0.00630 -0.02854 -0.01801 -0.00642 0.00286 54 1PX 0.02619 -0.14680 -0.12765 -0.16712 -0.14587 55 1PY -0.00957 0.07233 0.12332 -0.21738 0.06552 56 1PZ -0.34028 0.05240 -0.09437 -0.02551 0.04051 57 21 H 1S 0.13783 -0.17056 -0.12942 0.02922 -0.14974 58 22 C 1S -0.01562 -0.01575 0.01659 -0.02814 -0.00014 59 1PX -0.26930 0.20176 0.00908 0.10728 0.06920 60 1PY 0.03366 -0.13077 -0.14406 0.20462 -0.11468 61 1PZ -0.15913 -0.04045 -0.16333 -0.09576 -0.24285 62 23 H 1S -0.01371 0.08271 0.12472 -0.23359 0.08057 31 32 33 34 35 O O O O V Eigenvalues -- -0.43513 -0.42586 -0.37318 -0.35969 -0.01574 1 1 O 1S -0.03368 -0.00806 0.00246 -0.00441 -0.00180 2 1PX 0.38208 0.04348 0.04853 0.07165 0.00233 3 1PY 0.02034 -0.34517 -0.04930 0.00305 -0.04595 4 1PZ -0.24488 -0.02455 0.01676 -0.10905 0.01263 5 2 C 1S -0.02783 0.06128 0.01298 -0.03876 0.05435 6 1PX -0.09176 0.06771 0.00153 -0.04173 -0.15196 7 1PY 0.01528 -0.01581 -0.00378 0.01337 0.01266 8 1PZ 0.06960 -0.05696 -0.02839 0.05175 -0.30627 9 3 O 1S -0.01648 0.00041 -0.00145 -0.00315 0.00078 10 1PX 0.55148 -0.37825 0.01457 0.00006 0.13115 11 1PY 0.14691 -0.17516 -0.01678 0.02007 -0.02665 12 1PZ -0.26362 0.16540 0.06493 -0.12746 0.23760 13 4 C 1S -0.07360 0.03131 0.01934 0.07224 -0.10874 14 1PX 0.18356 -0.14190 -0.10624 0.28659 -0.16631 15 1PY -0.22442 -0.01094 0.03188 0.02451 -0.06277 16 1PZ -0.18248 0.08610 -0.29231 0.29749 -0.25270 17 5 H 1S 0.05505 -0.11888 0.15322 0.00499 -0.03561 18 6 C 1S -0.05611 -0.06121 0.01830 0.06663 0.09888 19 1PX 0.17460 0.23143 0.19589 0.19016 0.09580 20 1PY 0.16605 -0.00248 -0.01016 -0.06996 -0.06916 21 1PZ -0.14059 -0.15390 0.38625 0.15432 0.19232 22 7 H 1S 0.00810 0.14449 -0.15392 0.05362 -0.00519 23 8 C 1S -0.01214 -0.06911 -0.01635 -0.02100 -0.06226 24 1PX -0.06817 -0.11220 -0.01818 -0.03230 0.10235 25 1PY 0.00081 0.01318 0.00000 0.00265 -0.01054 26 1PZ 0.04547 0.07847 0.04608 0.02333 0.26741 27 9 O 1S -0.01743 -0.00704 -0.00084 -0.00287 -0.00033 28 1PX 0.29837 0.46304 -0.00089 0.00578 -0.09768 29 1PY -0.12793 -0.35996 -0.01227 -0.01275 -0.00062 30 1PZ -0.16066 -0.25908 -0.09559 -0.07173 -0.20297 31 10 C 1S 0.01898 0.01471 -0.01594 -0.04099 -0.05750 32 1PX -0.00013 0.05562 0.11321 -0.07427 -0.01015 33 1PY 0.02318 -0.01370 0.02751 0.02804 0.03396 34 1PZ -0.07470 -0.11015 0.20952 0.07468 0.06427 35 11 H 1S 0.01028 -0.03185 -0.16868 0.02887 0.01946 36 12 H 1S -0.06099 -0.06844 0.21285 0.01554 0.01698 37 13 C 1S 0.01611 -0.00459 0.00438 -0.03537 0.04086 38 1PX -0.00536 -0.06055 -0.13261 -0.00656 0.02588 39 1PY -0.01704 -0.00385 0.00415 -0.01815 0.01488 40 1PZ -0.04053 0.08159 -0.14296 0.10892 -0.05460 41 14 H 1S -0.00207 0.05500 0.11693 -0.03292 -0.02602 42 15 H 1S -0.02860 0.02653 -0.21938 0.07777 0.00993 43 16 C 1S -0.00118 0.00020 -0.02546 -0.00696 0.04624 44 1PX 0.03115 0.08696 0.27296 -0.14979 -0.17958 45 1PY 0.02375 0.03539 0.00672 0.00655 -0.02707 46 1PZ 0.04375 -0.06924 0.25840 -0.12188 -0.15494 47 17 H 1S 0.03423 0.03492 0.01631 -0.01686 0.00352 48 18 C 1S -0.01361 0.00252 0.00735 -0.03256 0.01821 49 1PX -0.04510 -0.04026 0.10117 0.36160 -0.27039 50 1PY -0.01006 0.01974 0.02835 -0.02990 0.01370 51 1PZ -0.05657 0.05503 0.26229 0.38018 -0.34131 52 19 H 1S -0.01702 -0.05408 -0.05315 0.04726 0.00850 53 20 C 1S -0.01392 -0.01032 -0.01873 -0.01264 -0.00605 54 1PX 0.00063 0.07045 0.06062 0.30657 0.25143 55 1PY 0.00368 0.00470 0.00737 0.00381 -0.00519 56 1PZ -0.07643 -0.04634 -0.06389 0.50512 0.40108 57 21 H 1S 0.01944 0.05932 0.05589 -0.02069 0.01239 58 22 C 1S 0.00534 0.00290 0.02504 -0.01640 -0.02119 59 1PX -0.01606 -0.08442 -0.25488 0.01397 0.04247 60 1PY -0.03203 0.05279 0.06017 -0.01387 -0.02282 61 1PZ 0.06283 0.08120 -0.32581 -0.03622 0.07202 62 23 H 1S 0.04560 -0.01899 -0.03130 -0.00559 -0.00892 36 37 38 39 40 V V V V V Eigenvalues -- 0.00803 0.02333 0.04422 0.06403 0.07551 1 1 O 1S -0.00768 0.00015 0.09444 0.14327 0.03070 2 1PX -0.11196 0.00223 0.12335 0.39494 0.08489 3 1PY 0.00534 0.03358 -0.02981 -0.05971 0.17365 4 1PZ -0.09350 -0.00948 -0.32131 -0.06172 -0.02790 5 2 C 1S 0.06720 -0.04110 -0.25334 -0.27660 -0.29129 6 1PX 0.13120 -0.24400 0.22018 -0.07832 -0.00898 7 1PY -0.04009 0.07358 0.07082 0.20344 0.11565 8 1PZ 0.10527 -0.34767 0.36246 -0.32328 0.12818 9 3 O 1S -0.00341 -0.00005 0.01988 0.02508 0.01751 10 1PX -0.08798 0.15977 -0.12973 0.08067 0.00943 11 1PY 0.03736 -0.04330 -0.10519 -0.19939 -0.10039 12 1PZ -0.09032 0.24008 -0.25087 0.15825 -0.08124 13 4 C 1S 0.02145 0.06216 0.05981 0.14391 0.21751 14 1PX 0.19979 0.06423 -0.26332 -0.01496 -0.36306 15 1PY -0.00517 0.04258 0.08506 0.12600 0.08901 16 1PZ 0.23642 0.07642 -0.07561 0.23825 -0.18317 17 5 H 1S 0.13018 -0.07893 -0.00573 -0.02725 -0.21727 18 6 C 1S 0.03697 -0.05278 0.08954 0.14221 -0.19016 19 1PX 0.18828 -0.02802 -0.26217 -0.15144 0.43254 20 1PY -0.05923 0.04981 -0.02044 -0.06939 -0.01070 21 1PZ 0.25093 -0.05818 -0.02780 0.13267 0.21551 22 7 H 1S 0.13844 0.08031 -0.01567 -0.03000 0.18783 23 8 C 1S 0.04448 0.04388 -0.26711 -0.30294 0.24561 24 1PX 0.17473 0.26373 0.17111 -0.11288 0.10450 25 1PY 0.00068 0.01662 -0.10759 -0.17521 0.00656 26 1PZ 0.19723 0.35738 0.36678 -0.24351 -0.23065 27 9 O 1S -0.00370 -0.00118 0.02108 0.02851 -0.01218 28 1PX -0.12749 -0.17375 -0.08133 0.12511 -0.05004 29 1PY -0.01631 -0.00987 0.13113 0.18452 -0.03258 30 1PZ -0.15110 -0.24866 -0.25834 0.10664 0.12684 31 10 C 1S -0.01488 -0.00028 0.00172 0.04195 -0.01753 32 1PX 0.04293 0.09475 -0.01565 -0.08991 0.00172 33 1PY 0.03426 -0.03198 -0.01552 0.02942 -0.00714 34 1PZ 0.02703 -0.03337 -0.01805 0.03231 0.04233 35 11 H 1S 0.04583 0.00992 -0.04776 -0.01375 0.04021 36 12 H 1S -0.05633 -0.02194 0.02726 -0.05346 -0.05134 37 13 C 1S 0.00586 -0.01688 0.01084 0.00476 0.00854 38 1PX 0.02824 -0.03862 -0.02333 -0.01863 -0.03366 39 1PY 0.01005 -0.02161 0.00189 0.02727 -0.00068 40 1PZ -0.00472 0.05090 -0.01604 0.05593 -0.00419 41 14 H 1S 0.04237 0.03582 -0.04399 0.01258 -0.03451 42 15 H 1S -0.10183 0.00261 0.04111 -0.07558 0.03023 43 16 C 1S -0.12338 0.04938 0.01506 -0.01416 0.03925 44 1PX 0.38149 -0.08506 -0.07596 0.15530 -0.12291 45 1PY 0.06267 -0.03056 0.00433 0.00144 -0.02131 46 1PZ 0.32757 -0.06905 -0.07735 0.16421 -0.09626 47 17 H 1S 0.03657 -0.01201 -0.01994 -0.00076 0.00275 48 18 C 1S 0.00424 -0.02029 0.02217 -0.01191 0.02425 49 1PX -0.11511 0.25838 -0.01160 -0.03619 0.00768 50 1PY -0.01043 -0.02620 0.01644 -0.01886 0.01815 51 1PZ -0.18328 0.32348 0.02721 -0.08350 0.05156 52 19 H 1S -0.04164 0.01740 -0.00027 0.00210 0.00055 53 20 C 1S -0.00803 0.00259 0.02656 0.00380 -0.03290 54 1PX 0.00403 -0.21536 -0.03129 -0.00468 0.00246 55 1PY 0.00355 -0.00441 -0.00775 0.00235 0.01939 56 1PZ -0.03060 -0.35430 0.00470 -0.00741 -0.08350 57 21 H 1S -0.02492 -0.02795 -0.00604 -0.00169 -0.00027 58 22 C 1S -0.11193 -0.03897 0.00342 -0.00076 -0.02789 59 1PX 0.29633 0.09578 -0.04459 0.05592 0.15807 60 1PY -0.11099 -0.04193 -0.00341 -0.00046 -0.04558 61 1PZ 0.34784 0.07447 -0.05542 0.10120 0.18875 62 23 H 1S 0.02732 0.00503 -0.01841 0.00433 -0.01687 41 42 43 44 45 V V V V V Eigenvalues -- 0.08327 0.09893 0.11086 0.11431 0.12089 1 1 O 1S -0.00863 0.14168 -0.02349 -0.01973 -0.01304 2 1PX -0.01594 0.17014 -0.04574 -0.02888 -0.01407 3 1PY -0.13698 -0.06845 -0.05676 0.07828 0.00445 4 1PZ 0.02334 -0.12765 0.01577 0.00018 -0.02977 5 2 C 1S 0.17234 0.14180 0.03168 -0.01232 -0.00745 6 1PX 0.08257 0.45077 -0.05311 -0.00772 -0.00591 7 1PY -0.08569 0.11430 -0.07546 0.02989 -0.00451 8 1PZ 0.04242 -0.18210 0.05548 0.04085 0.05844 9 3 O 1S -0.00915 -0.00584 0.00436 -0.00770 -0.00631 10 1PX -0.04692 -0.18308 0.02590 -0.00767 -0.00903 11 1PY 0.06403 -0.02434 0.00216 0.03245 0.02145 12 1PZ -0.01200 0.07147 -0.03470 0.00376 -0.03909 13 4 C 1S -0.26904 -0.10937 0.15287 -0.11508 0.05618 14 1PX -0.04123 0.30372 0.02285 -0.03324 0.00148 15 1PY -0.05570 -0.12794 -0.18813 0.25916 0.07061 16 1PZ -0.20915 -0.21731 -0.05657 0.02594 -0.08534 17 5 H 1S 0.18277 -0.16745 -0.06907 0.01149 -0.14272 18 6 C 1S 0.30546 -0.00919 -0.10578 0.14522 0.10570 19 1PX -0.00580 0.24402 -0.11564 0.08396 0.01521 20 1PY -0.06555 -0.02500 -0.22324 0.19255 -0.07132 21 1PZ 0.34225 -0.19444 0.02851 -0.13590 -0.07035 22 7 H 1S -0.08980 -0.25593 0.01392 -0.10129 -0.18998 23 8 C 1S -0.21833 0.03094 -0.01556 0.05435 -0.02416 24 1PX -0.22066 0.35387 -0.03832 0.00548 -0.04146 25 1PY -0.02551 -0.25627 -0.00985 0.07813 0.00752 26 1PZ -0.07952 -0.15112 0.04813 0.05822 0.01478 27 9 O 1S 0.01356 0.00119 -0.00841 0.00207 -0.00354 28 1PX 0.12727 -0.14000 -0.00921 0.00489 0.00855 29 1PY 0.04960 0.10216 -0.03453 -0.01435 -0.01651 30 1PZ 0.03346 0.05233 -0.00290 -0.03781 -0.01400 31 10 C 1S -0.00939 0.00063 -0.11145 -0.07879 -0.01600 32 1PX -0.04408 -0.02921 -0.14061 -0.05086 0.24108 33 1PY -0.01786 -0.02153 -0.15576 0.24516 -0.04648 34 1PZ 0.06364 0.02114 0.24085 0.32312 0.15673 35 11 H 1S 0.04405 -0.01514 -0.04171 0.05331 0.29064 36 12 H 1S -0.08651 -0.02635 -0.18409 -0.11691 -0.21053 37 13 C 1S -0.01034 0.00900 -0.01804 -0.05970 -0.07129 38 1PX -0.04343 -0.02440 -0.13601 -0.06394 0.27185 39 1PY -0.01393 -0.02764 -0.28198 0.11297 -0.11476 40 1PZ -0.03193 0.00349 0.24373 0.25563 0.14126 41 14 H 1S -0.05941 -0.02267 0.01198 -0.11966 0.34010 42 15 H 1S 0.09633 0.01289 -0.07094 -0.14994 -0.21188 43 16 C 1S 0.06836 -0.00649 0.02385 0.15415 0.26705 44 1PX -0.21955 -0.05455 -0.12409 -0.10055 0.13890 45 1PY -0.02174 -0.01089 -0.29164 0.07555 -0.04764 46 1PZ -0.17337 -0.00482 0.23524 0.16789 -0.10361 47 17 H 1S -0.03385 0.02739 0.30666 -0.20759 -0.18482 48 18 C 1S 0.02509 0.00299 -0.02814 -0.08987 -0.13051 49 1PX 0.12624 0.00143 -0.11540 -0.08839 0.18527 50 1PY -0.00150 0.00389 -0.15136 0.08559 -0.14367 51 1PZ 0.20025 0.04676 0.06033 0.03536 -0.16696 52 19 H 1S -0.01951 0.02712 0.22438 0.13761 -0.05345 53 20 C 1S -0.03076 -0.00916 -0.07128 -0.04426 -0.02787 54 1PX -0.10166 -0.02702 -0.11400 -0.08772 0.22326 55 1PY 0.00574 -0.01022 -0.08598 0.18944 0.02303 56 1PZ -0.25214 0.00358 0.03975 0.03173 -0.11065 57 21 H 1S -0.00661 0.03071 0.11182 0.24959 -0.15955 58 22 C 1S -0.04579 0.00091 0.15731 0.09257 0.17139 59 1PX 0.27017 -0.02026 -0.15614 -0.11781 0.11431 60 1PY -0.07219 0.00033 -0.05501 0.32721 -0.05178 61 1PZ 0.31469 0.01962 0.15457 0.20612 -0.09547 62 23 H 1S -0.00337 -0.00127 -0.24746 0.22542 -0.16270 46 47 48 49 50 V V V V V Eigenvalues -- 0.12370 0.12655 0.13034 0.13954 0.14172 1 1 O 1S 0.00527 0.00338 -0.00541 0.04859 -0.01388 2 1PX 0.00889 0.02446 0.00686 0.05357 -0.01272 3 1PY 0.00942 0.13167 0.00428 -0.01934 -0.02476 4 1PZ 0.00638 -0.00363 -0.02099 -0.02780 0.00859 5 2 C 1S 0.00712 -0.06274 -0.01902 -0.00930 -0.03114 6 1PX 0.02686 0.01688 -0.01979 0.12583 -0.08724 7 1PY 0.02006 0.11857 0.01533 0.03371 -0.04187 8 1PZ 0.00299 -0.02546 0.02738 -0.08806 0.01601 9 3 O 1S -0.00675 -0.01725 -0.00861 0.00859 0.00910 10 1PX -0.01933 -0.03371 -0.01200 -0.03528 0.04301 11 1PY 0.01709 0.03214 0.01746 -0.04845 -0.02083 12 1PZ -0.00313 0.03581 -0.01894 0.02041 -0.01196 13 4 C 1S -0.08347 -0.27067 0.03685 -0.22782 0.09821 14 1PX -0.03801 -0.09727 0.00792 -0.14976 -0.02052 15 1PY 0.06828 0.40169 0.07597 -0.25236 -0.03800 16 1PZ -0.04195 0.14185 -0.02638 0.13340 0.08419 17 5 H 1S 0.03301 0.16833 -0.08081 0.42352 -0.01474 18 6 C 1S 0.03980 0.23478 0.08494 -0.22766 0.04110 19 1PX 0.06531 0.18833 0.00908 -0.04520 0.04781 20 1PY 0.09849 0.39736 -0.05774 0.20103 -0.16631 21 1PZ 0.07881 -0.13794 0.03211 0.08131 -0.07324 22 7 H 1S 0.05448 -0.09696 -0.08810 0.33477 -0.17421 23 8 C 1S 0.00799 0.06520 -0.04305 -0.00163 0.01839 24 1PX -0.00045 0.02436 -0.06256 0.11715 -0.02442 25 1PY 0.01220 0.10068 0.00320 -0.09796 -0.02217 26 1PZ -0.01818 0.00139 -0.01045 -0.09714 0.01725 27 9 O 1S 0.00389 0.01474 -0.00255 0.00199 -0.01397 28 1PX 0.00826 0.03176 0.01603 -0.03726 -0.02385 29 1PY 0.01346 0.02143 -0.00418 0.04201 -0.04126 30 1PZ 0.00799 -0.02718 -0.00258 0.03182 0.00890 31 10 C 1S 0.08310 -0.09661 0.08193 0.11828 -0.13794 32 1PX -0.06337 -0.07588 0.29185 0.17328 -0.05471 33 1PY -0.18102 -0.25330 -0.00644 -0.05437 -0.25441 34 1PZ -0.10716 -0.01008 -0.07612 0.12975 0.25517 35 11 H 1S -0.16283 -0.01927 0.23091 0.09279 0.06622 36 12 H 1S -0.04128 -0.01021 -0.06007 -0.24526 -0.19050 37 13 C 1S -0.08435 0.09521 -0.05995 0.02976 0.34787 38 1PX 0.00389 -0.02787 0.30063 0.13948 0.15278 39 1PY -0.19711 -0.25915 0.08169 0.04887 -0.15457 40 1PZ 0.05205 -0.06863 0.02726 0.18320 -0.26563 41 14 H 1S 0.18146 0.05006 0.24665 0.04201 -0.03082 42 15 H 1S 0.05424 0.03559 -0.15316 -0.23313 -0.11787 43 16 C 1S 0.20355 -0.12146 -0.30067 0.02460 -0.21172 44 1PX 0.09820 -0.01404 -0.15662 -0.18509 0.07652 45 1PY -0.10046 -0.14632 -0.13170 0.10992 0.25788 46 1PZ -0.01988 0.01274 -0.01872 -0.00307 -0.20585 47 17 H 1S -0.08018 0.23443 0.36654 -0.11182 -0.06680 48 18 C 1S -0.36751 0.10882 0.08628 0.08154 0.00198 49 1PX -0.05234 -0.01731 -0.16700 -0.04844 0.03458 50 1PY -0.04669 -0.08032 0.02214 0.04547 0.26955 51 1PZ -0.00038 -0.02799 0.15192 0.07134 0.03790 52 19 H 1S 0.38449 -0.06767 0.11999 -0.02420 -0.10678 53 20 C 1S 0.36538 -0.08789 -0.10333 0.03162 0.24159 54 1PX -0.08996 0.03043 -0.14037 -0.02772 -0.18779 55 1PY -0.04689 -0.10317 -0.01466 -0.04755 0.09563 56 1PZ 0.07694 0.02453 0.07927 0.05751 0.06214 57 21 H 1S -0.26698 0.00405 0.20399 -0.02011 0.00478 58 22 C 1S -0.35034 0.08835 -0.27398 -0.00175 -0.06667 59 1PX -0.15931 0.00980 0.07342 -0.12942 -0.23520 60 1PY -0.01677 -0.14747 0.07393 -0.10429 -0.00228 61 1PZ 0.03692 -0.03014 -0.12124 -0.10685 0.17918 62 23 H 1S 0.24863 -0.20319 0.31162 -0.10816 -0.00052 51 52 53 54 55 V V V V V Eigenvalues -- 0.14487 0.14609 0.15360 0.15609 0.16192 1 1 O 1S 0.02947 0.00569 0.00258 -0.00304 0.00427 2 1PX 0.02958 0.01125 0.00896 -0.00164 0.01216 3 1PY -0.04207 0.04967 0.00348 -0.01045 0.03106 4 1PZ -0.03180 -0.00406 -0.00746 0.00968 -0.02264 5 2 C 1S -0.03670 0.10671 -0.01480 -0.00435 0.00540 6 1PX 0.03568 0.12633 -0.00853 -0.03633 0.03855 7 1PY 0.00090 0.07716 0.01649 0.00185 0.03233 8 1PZ -0.04720 -0.01776 -0.01759 -0.00409 -0.02599 9 3 O 1S 0.00950 -0.02804 -0.00226 -0.00442 -0.00121 10 1PX -0.00433 -0.07537 0.00009 0.00683 -0.01279 11 1PY -0.04713 0.08321 0.00180 0.01166 0.00178 12 1PZ -0.00765 0.03252 0.00140 -0.00400 0.02285 13 4 C 1S -0.08652 0.02034 0.00519 0.04541 0.00196 14 1PX -0.13100 0.29833 0.00154 0.00557 0.08231 15 1PY -0.19994 0.17112 0.00363 -0.01998 0.04180 16 1PZ 0.10647 -0.25214 0.02675 -0.00591 -0.00724 17 5 H 1S 0.26687 -0.36573 0.00716 -0.02519 -0.05034 18 6 C 1S -0.15355 -0.09002 0.01171 -0.00906 -0.02843 19 1PX -0.03171 -0.25067 0.01074 -0.00417 -0.09216 20 1PY -0.00327 0.32644 0.00023 -0.04926 0.09222 21 1PZ -0.02564 0.24860 0.01366 0.01275 0.03309 22 7 H 1S 0.11716 0.45894 -0.00542 -0.01438 0.10329 23 8 C 1S -0.00182 -0.08880 -0.01138 0.01074 -0.04093 24 1PX 0.08754 -0.05894 -0.00887 0.00917 -0.02862 25 1PY -0.09837 0.08179 -0.00299 0.00831 0.00366 26 1PZ -0.04534 -0.00179 -0.01916 0.02638 -0.02012 27 9 O 1S -0.00733 0.02540 0.00159 0.00060 0.00104 28 1PX -0.04974 0.07449 0.00785 -0.00351 0.01176 29 1PY 0.01081 0.06277 0.00383 -0.00076 0.00737 30 1PZ 0.01929 -0.03076 0.00364 -0.00434 -0.01035 31 10 C 1S -0.26681 -0.06304 -0.04601 0.19326 -0.04123 32 1PX -0.13677 -0.13345 0.05890 -0.01562 0.39531 33 1PY 0.00766 -0.02017 0.05114 -0.27377 -0.11358 34 1PZ 0.07039 0.09851 -0.12326 0.07265 0.22944 35 11 H 1S 0.09117 -0.04661 0.07665 -0.16381 0.37606 36 12 H 1S 0.16685 -0.01133 0.13093 -0.28506 -0.24804 37 13 C 1S -0.02492 0.07670 -0.08012 -0.24520 -0.02489 38 1PX 0.08487 0.17082 0.07412 -0.12198 -0.37175 39 1PY -0.19083 -0.08326 -0.06947 -0.28178 0.08546 40 1PZ -0.19028 -0.07153 -0.18599 -0.06413 -0.25515 41 14 H 1S 0.20114 0.10718 0.16312 0.21627 -0.24543 42 15 H 1S 0.13288 -0.07996 0.15086 0.30264 0.34419 43 16 C 1S 0.01937 -0.05607 0.02896 0.11670 -0.05892 44 1PX 0.14639 0.04279 0.08143 -0.12856 0.10437 45 1PY -0.21148 0.03975 0.28737 0.15130 -0.05795 46 1PZ -0.18331 -0.08814 -0.05390 0.25052 0.02875 47 17 H 1S 0.15529 0.01027 -0.25817 -0.18715 0.07927 48 18 C 1S -0.20092 0.02685 -0.13521 0.19552 -0.12854 49 1PX 0.17164 0.06400 -0.21969 0.07360 -0.10415 50 1PY -0.03534 0.02379 -0.15138 0.09869 0.03242 51 1PZ -0.09112 -0.03469 0.15473 -0.11109 0.03152 52 19 H 1S 0.00365 -0.08013 0.35851 -0.26948 0.15813 53 20 C 1S -0.13113 -0.02222 -0.16881 -0.13397 0.05472 54 1PX 0.05868 -0.05272 -0.19337 -0.07108 0.13977 55 1PY 0.23609 0.03530 0.20034 0.07194 0.05961 56 1PZ -0.05257 0.03623 0.10883 0.09650 -0.04182 57 21 H 1S 0.18078 0.07444 0.38160 0.21000 -0.09989 58 22 C 1S 0.12272 0.06429 0.07039 -0.12744 0.02918 59 1PX 0.09403 -0.07586 0.00899 0.13164 -0.01448 60 1PY 0.35224 0.06488 -0.30554 0.07514 0.03876 61 1PZ 0.02890 0.04338 -0.00566 -0.16693 -0.11950 62 23 H 1S 0.21393 -0.01493 -0.29402 0.17472 0.01570 56 57 58 59 60 V V V V V Eigenvalues -- 0.16692 0.17267 0.17848 0.18702 0.18922 1 1 O 1S 0.00026 -0.00550 -0.00202 -0.00052 -0.00397 2 1PX 0.00153 -0.01801 -0.00092 0.00313 0.07103 3 1PY 0.01021 -0.01210 0.02422 0.03194 0.50880 4 1PZ 0.00326 0.03107 0.01358 -0.00012 -0.01246 5 2 C 1S -0.01806 0.01267 0.00649 0.00568 -0.05472 6 1PX -0.02086 -0.00733 -0.00372 0.02803 0.30515 7 1PY 0.02524 -0.04574 0.03425 0.02782 0.38337 8 1PZ -0.00344 0.01970 -0.00637 -0.00036 -0.13634 9 3 O 1S -0.00799 0.00997 -0.01099 -0.00517 -0.04633 10 1PX -0.00659 0.01695 -0.01291 -0.01435 -0.14026 11 1PY 0.01463 -0.01771 0.02629 0.01194 0.07867 12 1PZ -0.00407 -0.00523 0.00835 0.00772 0.10390 13 4 C 1S -0.01151 -0.00612 0.01107 -0.02558 0.00794 14 1PX -0.03703 -0.01308 0.02140 -0.00989 -0.01389 15 1PY 0.00831 0.00540 -0.00693 0.00966 -0.24662 16 1PZ 0.04636 -0.00127 0.02634 -0.02696 0.01506 17 5 H 1S 0.04202 0.00098 -0.00003 0.00623 0.08436 18 6 C 1S 0.00362 0.00361 -0.00445 0.02701 -0.01209 19 1PX 0.03829 0.01847 -0.01990 0.02120 -0.05488 20 1PY 0.00498 -0.00223 -0.01068 0.00756 -0.23325 21 1PZ -0.05573 -0.00845 -0.03510 0.02318 0.00350 22 7 H 1S -0.03434 -0.01731 -0.01642 -0.01109 -0.07369 23 8 C 1S 0.03329 0.02930 0.01419 -0.00341 0.07248 24 1PX 0.03391 0.03457 0.02202 -0.01608 -0.21074 25 1PY 0.01838 0.02755 0.05963 0.03710 0.44098 26 1PZ 0.02029 0.03199 0.03284 -0.00389 0.12774 27 9 O 1S 0.00345 0.00672 0.01364 0.00658 0.03827 28 1PX -0.00299 0.00345 0.02226 0.01945 0.14694 29 1PY 0.00349 0.01036 0.02330 0.01008 0.01265 30 1PZ -0.00428 -0.00697 -0.01893 -0.00672 -0.09606 31 10 C 1S 0.19956 0.34106 0.17445 0.10006 -0.01762 32 1PX -0.07078 -0.10987 -0.17727 0.12022 -0.00562 33 1PY 0.36339 -0.18368 0.01976 0.09191 -0.01612 34 1PZ 0.30090 0.10087 0.05193 -0.08309 -0.00262 35 11 H 1S -0.15666 -0.30925 -0.24077 0.02049 0.00403 36 12 H 1S -0.19817 -0.31517 -0.10260 0.00208 0.00793 37 13 C 1S -0.30760 0.24043 -0.07509 -0.09228 0.02638 38 1PX 0.17350 0.00159 0.14265 -0.06909 -0.00390 39 1PY 0.23806 0.24077 0.01311 0.14169 -0.01036 40 1PZ -0.29321 -0.03646 -0.03457 0.10069 0.00216 41 14 H 1S 0.23999 -0.23575 0.12902 -0.04719 -0.01677 42 15 H 1S 0.27512 -0.14829 0.00680 0.00878 -0.01351 43 16 C 1S -0.08379 0.02010 -0.18638 0.07525 0.01731 44 1PX 0.06096 0.24496 -0.14917 0.02871 0.01122 45 1PY -0.07980 -0.09383 0.01514 -0.31752 0.01963 46 1PZ -0.10053 -0.26819 0.07440 0.00593 -0.02510 47 17 H 1S 0.10204 0.03785 0.10907 0.16530 -0.02712 48 18 C 1S 0.06872 -0.13600 -0.15051 -0.18877 0.00661 49 1PX 0.04799 0.06468 -0.22543 0.30181 0.01130 50 1PY -0.14129 -0.27918 0.41195 0.30074 -0.04508 51 1PZ -0.00793 -0.03071 0.15730 -0.21868 0.00773 52 19 H 1S -0.03404 0.12555 0.15972 -0.20671 0.00370 53 20 C 1S 0.05061 -0.21781 0.11281 0.18145 -0.01287 54 1PX -0.09795 -0.01842 0.35001 -0.23917 -0.01741 55 1PY -0.24014 0.07304 0.35868 0.39663 -0.03758 56 1PZ 0.02779 0.03578 -0.20916 0.15304 -0.00347 57 21 H 1S -0.09378 0.20108 -0.14212 0.21882 -0.00033 58 22 C 1S 0.06623 -0.02365 0.20708 -0.06978 -0.01928 59 1PX -0.23687 0.19543 0.21591 -0.10271 0.00201 60 1PY -0.02220 0.01071 -0.02899 -0.31166 0.03107 61 1PZ 0.19151 -0.17702 -0.09797 0.01206 0.01525 62 23 H 1S -0.09495 0.05655 -0.11536 -0.17703 0.03475 61 62 V V Eigenvalues -- 0.22279 0.22504 1 1 O 1S 0.03863 -0.00119 2 1PX 0.14091 -0.03258 3 1PY -0.03594 -0.21374 4 1PZ -0.09172 0.00423 5 2 C 1S 0.15334 0.21029 6 1PX -0.11719 -0.27469 7 1PY 0.44771 0.32711 8 1PZ 0.13312 0.21334 9 3 O 1S -0.14083 -0.13991 10 1PX -0.10539 -0.05398 11 1PY 0.37795 0.40322 12 1PZ 0.13184 0.10383 13 4 C 1S 0.04431 0.09155 14 1PX -0.08187 -0.10780 15 1PY -0.00107 -0.03034 16 1PZ 0.03660 0.04704 17 5 H 1S 0.01449 0.01159 18 6 C 1S 0.04624 -0.08743 19 1PX -0.08132 0.08725 20 1PY 0.02717 -0.05635 21 1PZ 0.03840 -0.03906 22 7 H 1S 0.01601 -0.00855 23 8 C 1S 0.15635 -0.21071 24 1PX -0.23113 0.33684 25 1PY -0.43012 0.22322 26 1PZ 0.14889 -0.21377 27 9 O 1S -0.14789 0.13485 28 1PX -0.21506 0.15278 29 1PY -0.34753 0.35977 30 1PZ 0.15119 -0.11158 31 10 C 1S 0.02041 -0.01763 32 1PX -0.01281 0.01156 33 1PY 0.00167 -0.00958 34 1PZ -0.00350 -0.00366 35 11 H 1S -0.03195 0.03547 36 12 H 1S -0.00678 0.00747 37 13 C 1S 0.01131 0.01862 38 1PX -0.00535 -0.01108 39 1PY 0.01504 -0.00102 40 1PZ 0.00524 0.00748 41 14 H 1S -0.02878 -0.03386 42 15 H 1S -0.00784 -0.00981 43 16 C 1S 0.00145 0.00505 44 1PX 0.01653 0.01718 45 1PY -0.00530 0.00610 46 1PZ -0.00533 -0.00148 47 17 H 1S -0.00451 -0.01032 48 18 C 1S -0.00523 0.00320 49 1PX -0.00032 0.00070 50 1PY -0.00517 -0.01274 51 1PZ -0.00519 -0.00655 52 19 H 1S 0.00224 -0.00113 53 20 C 1S -0.00527 -0.00239 54 1PX 0.00367 -0.00444 55 1PY 0.00834 -0.01184 56 1PZ -0.00546 0.00783 57 21 H 1S 0.00281 0.00061 58 22 C 1S 0.00315 -0.00656 59 1PX 0.02096 -0.01495 60 1PY -0.00447 0.01154 61 1PZ -0.00644 -0.00113 62 23 H 1S -0.00862 0.01192 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.88638 2 1PX -0.21390 1.49089 3 1PY 0.03767 -0.03673 1.19567 4 1PZ 0.12752 0.19186 -0.01541 1.70485 5 2 C 1S 0.09937 0.28667 0.28952 -0.15461 1.24917 6 1PX -0.15485 -0.16718 -0.36713 0.26982 0.04522 7 1PY -0.15339 -0.42916 -0.30138 0.20282 -0.00623 8 1PZ 0.07703 0.25437 0.16227 0.18368 -0.04336 9 3 O 1S -0.00132 0.01108 -0.01574 -0.01117 0.14031 10 1PX 0.06484 0.06426 0.09952 -0.16336 0.11413 11 1PY 0.07170 0.13347 0.10679 -0.03483 -0.53717 12 1PZ -0.02854 -0.15065 -0.02606 -0.11920 -0.17250 13 4 C 1S -0.00563 -0.08462 -0.02749 0.04742 0.27174 14 1PX 0.01649 0.11683 0.06093 -0.09381 -0.45263 15 1PY 0.00886 -0.05072 -0.03333 0.03317 0.23031 16 1PZ -0.00344 -0.05175 -0.02607 -0.00929 0.18529 17 5 H 1S 0.01253 0.06718 0.04293 -0.01517 -0.05359 18 6 C 1S -0.00509 -0.07296 0.05154 0.04963 -0.03760 19 1PX 0.01410 0.10606 -0.10577 -0.09196 0.00057 20 1PY -0.01283 0.00953 -0.02192 -0.01042 -0.02944 21 1PZ -0.00058 -0.03407 0.03952 -0.00289 -0.01520 22 7 H 1S 0.01137 0.05053 -0.05617 -0.01314 0.04927 23 8 C 1S 0.10049 0.19123 -0.36981 -0.14256 -0.01152 24 1PX -0.10979 0.03671 0.28805 0.19083 -0.02329 25 1PY 0.19595 0.33681 -0.52450 -0.23643 0.00864 26 1PZ 0.06753 0.18144 -0.19110 0.21294 0.01344 27 9 O 1S -0.00041 0.01653 0.01095 -0.01262 0.00279 28 1PX 0.04522 0.00583 -0.08024 -0.14575 0.00889 29 1PY -0.08557 -0.10296 0.17025 0.06256 0.05057 30 1PZ -0.02516 -0.13210 0.05108 -0.13343 -0.00733 31 10 C 1S -0.01457 -0.03678 0.01629 -0.02975 0.00248 32 1PX 0.02539 0.06493 -0.03769 0.04436 -0.00113 33 1PY 0.00081 0.00375 -0.00068 0.00690 -0.00204 34 1PZ 0.00548 0.00856 -0.00119 0.00460 -0.00764 35 11 H 1S 0.01008 0.01647 -0.01064 0.05394 0.00990 36 12 H 1S 0.00498 0.01526 -0.00666 0.00418 0.00246 37 13 C 1S -0.00361 -0.00856 -0.00436 -0.00504 -0.00683 38 1PX 0.00666 0.01711 0.01036 0.00583 -0.01259 39 1PY -0.00484 -0.01160 -0.00048 -0.00817 0.00088 40 1PZ -0.00017 -0.00624 -0.00367 -0.00411 -0.00424 41 14 H 1S 0.00221 0.00049 -0.00373 0.01374 0.04084 42 15 H 1S 0.00059 0.00163 0.00819 -0.00448 0.00518 43 16 C 1S 0.00160 -0.00680 0.00722 -0.01272 -0.00622 44 1PX -0.00467 0.01376 -0.02001 0.03646 0.01619 45 1PY 0.00006 0.00696 -0.00248 0.00548 -0.00048 46 1PZ -0.00320 0.00924 -0.01135 0.02218 0.00708 47 17 H 1S 0.00101 0.00628 0.00180 0.00074 0.00092 48 18 C 1S -0.00196 -0.00552 -0.00308 0.00747 0.01612 49 1PX 0.00333 0.00123 -0.00934 -0.01778 -0.00303 50 1PY -0.00129 -0.00231 -0.00390 0.00298 0.00784 51 1PZ 0.00206 -0.00167 -0.01747 -0.01249 0.01431 52 19 H 1S -0.00001 -0.00389 0.00162 -0.00405 -0.00166 53 20 C 1S -0.00264 -0.00776 0.00704 0.00502 0.00344 54 1PX 0.00484 0.00913 0.00332 -0.01768 -0.02230 55 1PY 0.00136 0.00279 -0.00500 0.00085 0.00633 56 1PZ 0.00149 0.00067 0.02101 -0.01867 -0.03453 57 21 H 1S 0.00087 -0.00001 -0.00183 -0.00205 -0.00090 58 22 C 1S 0.00313 -0.00326 -0.00809 -0.00963 0.00779 59 1PX -0.00517 0.01098 0.01529 0.02907 -0.01600 60 1PY 0.00200 -0.00557 -0.00540 -0.00857 0.00940 61 1PZ -0.00187 0.01624 0.01059 0.02848 -0.02132 62 23 H 1S 0.00060 0.00370 -0.00373 -0.00070 -0.00633 6 7 8 9 10 6 1PX 0.80799 7 1PY -0.03562 0.84413 8 1PZ -0.06620 0.03892 0.76715 9 3 O 1S -0.07176 0.24828 0.08256 1.91016 10 1PX 0.45702 0.25594 0.28958 -0.06805 1.68904 11 1PY 0.23891 -0.54324 -0.35953 0.25602 0.19276 12 1PZ 0.28554 -0.36646 0.62937 0.08325 -0.13934 13 4 C 1S 0.30052 -0.13109 -0.17888 0.00877 -0.09564 14 1PX -0.33277 0.20286 0.32541 -0.00812 0.10152 15 1PY 0.23884 -0.01792 -0.15344 -0.00596 -0.06531 16 1PZ 0.25270 -0.09940 0.06343 0.00280 -0.07869 17 5 H 1S -0.06178 0.04521 -0.00300 -0.00168 0.03823 18 6 C 1S -0.01384 0.01101 0.01850 0.00467 0.01802 19 1PX -0.01862 -0.00199 0.02599 -0.00053 0.00619 20 1PY -0.04754 -0.01690 0.02368 0.00891 0.04003 21 1PZ 0.00745 0.00646 0.01456 -0.00049 -0.01564 22 7 H 1S 0.04174 -0.02153 -0.01329 -0.00068 -0.02428 23 8 C 1S -0.02317 -0.00097 0.01399 0.00298 -0.00525 24 1PX -0.02743 -0.00879 0.03173 -0.00076 0.01986 25 1PY 0.01599 -0.00490 -0.00790 0.00671 -0.02374 26 1PZ 0.03175 0.00111 0.00940 0.00028 -0.04164 27 9 O 1S -0.00256 -0.00616 0.00069 0.00069 0.00371 28 1PX 0.00877 -0.00022 -0.03731 0.00301 0.00653 29 1PY -0.06271 -0.06265 0.02483 -0.00282 0.03650 30 1PZ -0.03081 0.01156 -0.03496 -0.00145 0.02869 31 10 C 1S -0.00599 -0.00536 -0.00696 0.00088 0.00946 32 1PX 0.01686 0.00718 0.00435 0.00102 -0.00959 33 1PY 0.00012 -0.00307 0.00990 0.00122 0.00076 34 1PZ 0.00115 0.00751 0.00225 -0.00037 -0.00456 35 11 H 1S -0.00752 -0.00968 0.01359 0.00061 0.00111 36 12 H 1S 0.00631 0.00047 -0.00066 -0.00056 -0.00481 37 13 C 1S -0.00195 0.00124 0.00506 -0.00776 -0.01838 38 1PX -0.01143 0.00649 -0.01399 0.01135 0.02740 39 1PY -0.00297 0.00398 -0.00319 -0.00731 -0.01130 40 1PZ -0.00415 0.00049 -0.01896 -0.00075 -0.00609 41 14 H 1S 0.02628 -0.00354 0.05838 0.00791 0.00912 42 15 H 1S 0.00829 -0.00188 0.00272 0.00198 0.00307 43 16 C 1S 0.01320 0.00450 0.02129 -0.00277 -0.03188 44 1PX -0.04673 -0.01241 -0.08295 0.00169 0.05532 45 1PY -0.00741 0.00643 -0.00961 -0.00329 0.00624 46 1PZ -0.02884 -0.00299 -0.04462 0.00210 0.04719 47 17 H 1S -0.00182 0.00584 -0.00099 0.00224 0.01351 48 18 C 1S 0.00608 -0.00583 -0.01409 0.00013 0.00531 49 1PX 0.01413 -0.00064 0.01236 0.00054 -0.01050 50 1PY 0.00033 -0.00374 -0.00920 0.00024 0.00563 51 1PZ 0.01400 -0.00522 -0.01528 0.00115 0.00267 52 19 H 1S 0.00556 -0.00085 0.00969 0.00036 -0.00676 53 20 C 1S 0.00107 -0.00063 -0.00564 -0.00045 -0.00036 54 1PX -0.00327 0.00826 0.02991 -0.00044 -0.01122 55 1PY 0.00403 -0.00139 -0.00608 -0.00045 -0.00267 56 1PZ -0.00798 0.01363 0.04435 -0.00113 -0.01460 57 21 H 1S -0.00085 0.00033 -0.00037 0.00019 0.00122 58 22 C 1S 0.00397 -0.00213 -0.01224 -0.00047 -0.00351 59 1PX -0.00850 0.00380 0.02516 0.00009 0.00393 60 1PY 0.00576 -0.00080 -0.01298 -0.00089 -0.00427 61 1PZ -0.01167 0.00608 0.02773 -0.00072 0.00308 62 23 H 1S -0.00478 0.00070 0.00648 0.00086 0.00441 11 12 13 14 15 11 1PY 1.20446 12 1PZ -0.16578 1.46435 13 4 C 1S 0.02508 0.06777 1.24733 14 1PX -0.05021 -0.11081 0.03625 0.92789 15 1PY 0.02890 0.05875 0.03364 0.01917 0.93169 16 1PZ 0.02786 -0.02059 -0.04972 0.03132 -0.04289 17 5 H 1S -0.01689 0.03497 0.55952 0.37575 0.37757 18 6 C 1S -0.01969 -0.02765 0.28108 -0.02827 -0.45751 19 1PX -0.01118 -0.02843 0.08853 0.18870 -0.12894 20 1PY -0.03675 -0.02731 0.45087 -0.07778 -0.65465 21 1PZ 0.00538 -0.02008 -0.00494 0.08808 0.07658 22 7 H 1S 0.00768 0.00847 -0.04626 0.01718 0.06389 23 8 C 1S -0.05157 -0.00487 -0.03708 0.01023 0.02988 24 1PX 0.03891 -0.03457 -0.02029 -0.00435 0.04844 25 1PY -0.07328 -0.00114 -0.00706 0.00129 -0.02693 26 1PZ -0.01118 -0.03269 0.01779 0.01512 -0.02568 27 9 O 1S 0.00185 -0.00164 0.00391 -0.00257 -0.00757 28 1PX -0.02150 0.02827 0.02502 -0.00227 -0.05144 29 1PY 0.05595 -0.00749 0.01096 0.00226 -0.02486 30 1PZ -0.00216 0.04521 -0.02551 -0.01871 0.02919 31 10 C 1S 0.00272 0.00947 -0.01593 -0.01921 -0.00162 32 1PX -0.01126 -0.00198 -0.01097 -0.01970 0.00408 33 1PY -0.00235 -0.00512 -0.00117 -0.00879 -0.00628 34 1PZ -0.00137 -0.00777 0.01040 0.02099 0.00504 35 11 H 1S -0.00135 -0.00412 0.00615 0.00358 -0.00218 36 12 H 1S -0.00049 -0.00113 0.00959 0.00745 -0.00064 37 13 C 1S 0.01811 -0.03096 -0.00861 -0.00125 -0.00289 38 1PX -0.02848 0.03681 0.01597 0.00026 0.01112 39 1PY 0.01835 -0.01674 -0.00656 0.00009 -0.00467 40 1PZ 0.00227 -0.00228 0.00244 0.02164 0.00378 41 14 H 1S -0.00120 0.03050 -0.02075 -0.02881 -0.01035 42 15 H 1S -0.00684 0.00473 0.03544 0.05245 0.01467 43 16 C 1S 0.00746 -0.02915 0.07106 0.16001 0.04575 44 1PX -0.01440 0.08674 -0.19850 -0.33590 -0.10446 45 1PY -0.00119 0.01646 -0.06068 -0.09692 0.01089 46 1PZ -0.01249 0.06221 -0.16353 -0.32025 -0.08970 47 17 H 1S 0.00208 0.00773 -0.02483 -0.04183 -0.00878 48 18 C 1S 0.00161 0.00618 -0.01711 0.00321 -0.01675 49 1PX -0.00269 0.00007 -0.00467 -0.04308 0.02299 50 1PY -0.00039 0.00469 -0.01222 -0.01467 -0.00435 51 1PZ -0.00428 0.01654 -0.00285 -0.05143 0.01302 52 19 H 1S 0.00112 -0.00906 0.00443 0.01576 -0.00324 53 20 C 1S 0.00212 0.00424 -0.00878 -0.00681 0.00387 54 1PX -0.00046 -0.03062 0.04883 0.08381 0.02055 55 1PY 0.00046 0.00389 -0.00350 0.00086 -0.00391 56 1PZ 0.00310 -0.04521 0.06981 0.12531 0.03979 57 21 H 1S -0.00111 -0.00131 0.00530 0.00362 -0.00618 58 22 C 1S 0.00089 0.00554 -0.00802 -0.00722 0.01126 59 1PX 0.00010 -0.01461 0.00946 -0.00250 -0.02689 60 1PY 0.00194 0.00572 -0.01398 0.00667 0.01667 61 1PZ -0.00016 -0.02173 0.01079 -0.00219 -0.03657 62 23 H 1S -0.00456 -0.00295 0.02243 -0.00772 -0.03750 16 17 18 19 20 16 1PZ 1.09147 17 5 H 1S -0.57474 0.81570 18 6 C 1S 0.02675 -0.04647 1.24795 19 1PX 0.07643 0.00379 0.01426 0.91819 20 1PY -0.03046 -0.06845 -0.04168 -0.01426 0.94388 21 1PZ 0.23371 0.01481 -0.04245 0.03500 0.04218 22 7 H 1S 0.00679 -0.02254 0.54805 0.25701 -0.49139 23 8 C 1S -0.01662 0.04834 0.26675 -0.48760 -0.09710 24 1PX -0.00256 0.04793 0.32160 -0.43516 -0.11795 25 1PY -0.00508 0.00838 0.04093 -0.07618 0.06978 26 1PZ 0.01223 -0.01553 -0.18341 0.34538 0.06556 27 9 O 1S -0.00011 -0.00033 0.00928 -0.00669 0.00726 28 1PX -0.00876 -0.02735 -0.10059 0.13851 0.03482 29 1PY -0.00191 0.00135 0.00582 0.01753 0.00117 30 1PZ -0.01897 0.00765 0.07350 -0.12140 -0.03029 31 10 C 1S -0.02424 0.00259 -0.01221 0.00659 0.00587 32 1PX -0.02113 0.00339 0.02390 -0.02246 -0.01051 33 1PY -0.00296 0.00718 0.00365 0.00094 0.00776 34 1PZ 0.01879 0.00160 -0.00005 0.01095 -0.01262 35 11 H 1S 0.00566 -0.00140 -0.02618 -0.02683 0.01807 36 12 H 1S 0.01224 0.00341 0.03512 0.03603 -0.01550 37 13 C 1S -0.02258 0.01402 -0.00828 -0.01302 -0.00111 38 1PX -0.00313 0.00691 -0.00961 -0.00578 -0.00175 39 1PY -0.02273 0.00073 -0.00110 0.00563 0.00411 40 1PZ 0.02709 -0.00581 0.01251 0.02128 -0.00588 41 14 H 1S -0.04993 0.00832 0.00725 0.00064 0.00169 42 15 H 1S 0.09199 -0.00881 -0.00001 0.00596 -0.00315 43 16 C 1S 0.21555 0.01142 -0.00625 -0.00849 -0.01077 44 1PX -0.46160 -0.00530 0.01356 0.00602 0.03407 45 1PY -0.11285 0.01276 0.01114 -0.00191 0.01335 46 1PZ -0.38586 -0.02665 0.01062 0.01184 0.03431 47 17 H 1S -0.03569 0.00515 0.01989 0.00106 0.03392 48 18 C 1S -0.00511 0.01398 -0.01141 -0.01252 0.00170 49 1PX 0.00230 0.01210 0.05140 0.08027 -0.03908 50 1PY -0.00943 0.01112 0.00355 -0.00465 -0.00208 51 1PZ -0.02727 -0.00925 0.06166 0.09698 -0.05365 52 19 H 1S 0.03794 0.01867 0.00667 0.00642 0.00464 53 20 C 1S -0.01131 -0.00001 -0.01718 0.00304 0.01185 54 1PX 0.09822 0.00995 0.00548 -0.03151 -0.01383 55 1PY -0.01024 -0.00209 0.00986 0.01616 -0.00722 56 1PZ 0.14363 0.01299 0.00012 -0.04695 -0.00073 57 21 H 1S 0.00483 0.00369 0.00663 0.01218 0.00215 58 22 C 1S -0.01337 0.01926 0.08350 0.15740 -0.07844 59 1PX 0.01319 -0.03821 -0.18056 -0.24147 0.14630 60 1PY 0.00143 0.02021 0.10121 0.14465 -0.02976 61 1PZ 0.00739 -0.04428 -0.20349 -0.33367 0.16289 62 23 H 1S -0.00587 -0.01164 -0.02551 -0.03774 0.01681 21 22 23 24 25 21 1PZ 1.08513 22 7 H 1S -0.56939 0.82477 23 8 C 1S 0.18578 -0.05191 1.24756 24 1PX 0.26063 -0.06995 0.04329 0.82807 25 1PY 0.02859 -0.02449 -0.01137 0.03449 0.82509 26 1PZ 0.03324 0.00106 -0.04762 -0.07884 -0.02212 27 9 O 1S 0.00331 -0.00174 0.13957 -0.13406 -0.21708 28 1PX -0.07700 0.03944 0.25714 0.26353 -0.45945 29 1PY -0.00243 0.00502 0.48231 -0.44639 -0.33099 30 1PZ -0.00374 0.02898 -0.19328 0.38074 0.30771 31 10 C 1S -0.01951 0.01569 -0.01644 0.00151 -0.00048 32 1PX 0.00281 -0.00182 -0.00657 -0.03016 -0.00522 33 1PY 0.02119 -0.00914 -0.00002 -0.00177 0.00771 34 1PZ 0.00980 -0.00696 -0.00428 -0.01010 -0.00445 35 11 H 1S -0.05411 0.01985 0.08185 0.05199 0.02196 36 12 H 1S 0.07523 -0.01216 0.00624 0.00619 -0.00160 37 13 C 1S -0.01022 0.00054 0.00232 -0.00227 0.00230 38 1PX -0.01226 0.00221 0.00550 0.01122 -0.00374 39 1PY -0.00812 -0.00682 0.00256 0.00208 0.00197 40 1PZ 0.02562 0.00140 -0.00279 0.00052 -0.00247 41 14 H 1S 0.00351 -0.00594 -0.00097 -0.00821 0.00220 42 15 H 1S 0.00132 0.01107 0.00330 0.00778 -0.00072 43 16 C 1S -0.01135 0.01948 0.00709 0.00496 0.00063 44 1PX 0.01514 -0.05078 -0.02255 -0.01543 -0.00098 45 1PY -0.00306 -0.01263 -0.00636 -0.00511 0.00106 46 1PZ 0.01071 -0.04409 -0.01921 -0.01248 -0.00128 47 17 H 1S -0.00594 -0.01121 -0.00612 -0.00583 0.00034 48 18 C 1S -0.01759 -0.00016 0.00369 0.00178 0.00029 49 1PX 0.11202 0.00745 -0.02361 -0.00905 -0.00547 50 1PY 0.00516 0.00045 -0.00501 -0.00377 0.00012 51 1PZ 0.13137 0.00555 -0.02977 -0.01205 -0.00771 52 19 H 1S 0.00662 0.00484 0.00012 0.00022 0.00004 53 20 C 1S -0.00754 0.01136 0.01774 0.01219 0.00304 54 1PX 0.00737 0.01385 -0.00969 0.00461 -0.00339 55 1PY 0.00690 -0.00990 -0.00544 -0.00409 -0.00228 56 1PZ -0.02825 0.00505 0.01698 0.01947 0.00149 57 21 H 1S 0.03002 0.01433 -0.00370 0.00147 -0.00056 58 22 C 1S 0.22977 0.01350 -0.00994 0.00602 -0.00682 59 1PX -0.39558 -0.00628 0.01886 -0.02629 0.01954 60 1PY 0.18816 -0.01048 -0.00600 0.00939 0.00065 61 1PZ -0.43816 -0.02388 0.01173 -0.02210 0.00819 62 23 H 1S -0.03528 0.00319 0.00139 -0.00285 -0.00581 26 27 28 29 30 26 1PZ 0.75870 27 9 O 1S 0.08938 1.91072 28 1PX 0.38348 -0.13252 1.55933 29 1PY 0.30015 -0.22607 -0.29345 1.34677 30 1PZ 0.61348 0.09064 -0.07430 0.20236 1.45216 31 10 C 1S 0.01196 -0.00676 -0.02874 -0.02241 -0.04081 32 1PX -0.03592 0.01171 0.05776 0.04105 0.06588 33 1PY -0.00732 0.00159 0.00188 0.00363 0.00277 34 1PZ -0.02582 0.00176 0.00786 0.00826 0.01663 35 11 H 1S 0.11823 0.00371 -0.00633 0.00169 0.00424 36 12 H 1S -0.00555 0.00168 0.00390 0.00626 0.00860 37 13 C 1S -0.00667 0.00115 0.00881 0.00147 0.00970 38 1PX 0.00512 -0.00071 -0.00691 0.00182 -0.00157 39 1PY 0.00295 -0.00189 -0.00977 -0.00869 -0.00659 40 1PZ 0.00458 -0.00052 -0.00327 -0.00140 -0.00633 41 14 H 1S -0.00019 0.00054 0.00716 0.00263 0.00465 42 15 H 1S 0.00215 -0.00115 -0.01045 -0.00297 -0.00716 43 16 C 1S -0.01050 -0.00020 -0.00371 -0.00032 0.00597 44 1PX 0.02986 0.00000 0.00652 -0.00147 -0.02076 45 1PY 0.00630 0.00062 0.00403 0.00120 -0.00356 46 1PZ 0.02520 -0.00056 0.00334 -0.00245 -0.02120 47 17 H 1S 0.00420 0.00070 0.00638 0.00352 -0.00166 48 18 C 1S -0.00518 -0.00037 -0.00104 -0.00149 0.00428 49 1PX 0.02813 -0.00023 -0.00683 0.00171 -0.02889 50 1PY 0.00461 0.00047 0.00305 -0.00025 -0.00259 51 1PZ 0.03526 -0.00073 -0.00943 0.00007 -0.03610 52 19 H 1S -0.00085 0.00023 0.00118 0.00031 -0.00053 53 20 C 1S -0.01336 0.00026 0.00201 -0.00304 0.00626 54 1PX 0.01359 0.00023 -0.00783 0.00608 -0.00189 55 1PY 0.00387 -0.00030 -0.00179 0.00055 -0.00216 56 1PZ -0.01449 0.00114 -0.00004 0.00360 0.01537 57 21 H 1S 0.00793 0.00038 -0.00354 0.00148 -0.00670 58 22 C 1S 0.02067 -0.00242 -0.02862 0.00194 -0.02762 59 1PX -0.06425 0.00127 0.03877 -0.00142 0.06335 60 1PY 0.02179 0.00340 -0.00938 0.00205 -0.02801 61 1PZ -0.04589 0.00135 0.04432 0.00174 0.06268 62 23 H 1S -0.00049 0.00177 0.01094 -0.00609 0.00587 31 32 33 34 35 31 10 C 1S 1.21100 32 1PX -0.03669 1.01944 33 1PY -0.01407 0.01072 0.95523 34 1PZ 0.02485 0.03861 -0.03794 1.00387 35 11 H 1S 0.49763 -0.81720 -0.04555 -0.12539 0.88688 36 12 H 1S 0.47493 0.20182 -0.36024 0.75336 -0.04477 37 13 C 1S 0.20625 0.13415 0.41488 -0.00220 -0.02003 38 1PX -0.09081 0.05189 -0.18255 -0.01434 0.00899 39 1PY -0.43013 -0.23779 -0.67490 -0.01437 0.03717 40 1PZ -0.04563 -0.02475 -0.05590 0.11147 0.01070 41 14 H 1S -0.02869 -0.01628 -0.03873 0.01304 -0.04275 42 15 H 1S -0.02064 -0.01708 -0.03500 -0.00021 0.06526 43 16 C 1S -0.00224 -0.00394 -0.02014 -0.00011 0.01675 44 1PX 0.00649 0.00346 0.01738 0.00806 -0.01255 45 1PY 0.00856 -0.00233 0.01994 0.01520 -0.00941 46 1PZ -0.01304 -0.01506 -0.04275 0.01226 0.02191 47 17 H 1S 0.03783 0.02281 0.06833 -0.00003 -0.01012 48 18 C 1S -0.01719 -0.01029 -0.00696 0.00981 0.00205 49 1PX -0.01084 -0.01907 0.03805 0.03380 0.00282 50 1PY 0.00657 0.00544 -0.01231 -0.01569 -0.00025 51 1PZ -0.03505 -0.03913 0.03181 0.05269 0.00515 52 19 H 1S 0.00443 0.00184 0.00174 -0.00222 0.00887 53 20 C 1S -0.00806 -0.01781 0.01186 0.01755 0.03971 54 1PX 0.01646 0.02450 -0.02237 -0.04214 -0.04170 55 1PY 0.00484 0.01778 -0.00093 -0.01163 -0.02382 56 1PZ -0.01621 -0.00415 0.01606 -0.00096 0.04056 57 21 H 1S 0.03513 0.03524 -0.03313 -0.05480 -0.02204 58 22 C 1S 0.21188 0.21568 -0.21797 -0.33114 -0.03425 59 1PX -0.15328 -0.03389 0.14090 0.23426 0.01793 60 1PY 0.23291 0.20685 -0.11337 -0.32050 -0.03217 61 1PZ 0.32126 0.30019 -0.32128 -0.34334 -0.03441 62 23 H 1S -0.03623 -0.03283 0.02782 0.04672 0.00235 36 37 38 39 40 36 12 H 1S 0.90141 37 13 C 1S -0.02473 1.21110 38 1PX 0.00122 -0.02236 1.02345 39 1PY 0.03650 0.03257 -0.03435 0.96599 40 1PZ 0.00912 0.04145 0.04193 0.01935 0.97827 41 14 H 1S 0.03780 0.49571 -0.70633 0.44419 0.08708 42 15 H 1S -0.04961 0.48383 0.50301 0.11349 0.67665 43 16 C 1S 0.02931 0.21665 0.21718 0.13604 -0.38403 44 1PX -0.01383 -0.17547 -0.02791 -0.10751 0.30161 45 1PY -0.01775 -0.15941 -0.13594 0.01380 0.24368 46 1PZ 0.05651 0.35480 0.34935 0.20774 -0.44410 47 17 H 1S -0.01604 -0.03274 -0.02590 -0.01382 0.05209 48 18 C 1S 0.00210 -0.00793 -0.02208 -0.00383 0.01867 49 1PX 0.01062 0.01428 0.02084 0.00923 -0.04224 50 1PY -0.00147 -0.01036 -0.02364 0.00179 0.02450 51 1PZ 0.01639 -0.01519 -0.01004 -0.01685 0.00067 52 19 H 1S 0.00581 0.03420 0.03390 0.02072 -0.05999 53 20 C 1S 0.00792 -0.02161 -0.00244 0.01334 0.01485 54 1PX -0.03092 -0.00691 -0.02895 -0.02973 0.03033 55 1PY -0.00495 -0.00743 -0.00832 -0.01145 0.01705 56 1PZ -0.02794 -0.03642 -0.03669 -0.00526 0.05265 57 21 H 1S -0.00586 0.00673 -0.00096 -0.00314 -0.00348 58 22 C 1S -0.02071 -0.00193 -0.00110 0.02332 0.00021 59 1PX 0.01927 0.00332 0.00317 -0.02166 -0.00212 60 1PY -0.02509 -0.01250 0.01082 0.03041 -0.00834 61 1PZ -0.02044 -0.01267 0.00614 0.03969 0.01414 62 23 H 1S -0.01677 0.03538 -0.01487 -0.06979 -0.00650 41 42 43 44 45 41 14 H 1S 0.87990 42 15 H 1S -0.04880 0.89686 43 16 C 1S -0.03102 -0.02532 1.23251 44 1PX 0.00666 0.03865 0.00801 0.90944 45 1PY 0.02136 0.01937 0.06838 -0.00616 1.00215 46 1PZ -0.04362 -0.02062 0.01236 -0.03601 -0.03753 47 17 H 1S -0.01373 0.00063 0.54605 0.07320 0.80025 48 18 C 1S 0.04579 -0.00261 0.26548 0.34732 -0.26593 49 1PX -0.04197 -0.02291 -0.32053 -0.16368 0.29583 50 1PY 0.04266 -0.00242 0.26996 0.34282 -0.14034 51 1PZ 0.03824 -0.03633 0.20462 0.38903 -0.19175 52 19 H 1S -0.02308 -0.00168 -0.04774 -0.05548 0.04459 53 20 C 1S 0.00307 0.00449 -0.01271 -0.01982 0.01873 54 1PX 0.00678 0.00698 -0.00463 -0.00370 0.01722 55 1PY 0.00000 0.00123 -0.03325 -0.04123 0.02615 56 1PZ 0.01296 0.01635 -0.00109 -0.01554 -0.01096 57 21 H 1S 0.01259 0.00133 0.04396 0.06049 -0.03978 58 22 C 1S 0.03492 0.00972 -0.03784 0.02823 0.02418 59 1PX -0.02605 0.00199 0.01724 -0.09737 -0.00658 60 1PY 0.03301 0.00814 -0.02945 0.03477 0.01687 61 1PZ 0.03839 0.04084 0.01404 -0.08256 -0.00914 62 23 H 1S -0.01853 -0.00685 0.01293 -0.01399 -0.00709 46 47 48 49 50 46 1PZ 0.91590 47 17 H 1S -0.03349 0.85621 48 18 C 1S -0.18396 -0.04417 1.22953 49 1PX 0.30559 0.05428 0.04960 0.98581 50 1PY -0.17759 -0.04231 0.03172 0.02628 0.93505 51 1PZ 0.11044 -0.02159 -0.03888 0.01935 -0.01218 52 19 H 1S 0.03091 -0.02310 0.56361 0.59281 0.31721 53 20 C 1S 0.01217 0.04626 0.28836 -0.05442 -0.47707 54 1PX -0.01126 0.00239 0.04298 0.35892 -0.09736 55 1PY 0.02591 0.07262 0.47792 -0.07987 -0.62681 56 1PZ -0.01907 -0.01284 -0.04693 0.39428 0.03442 57 21 H 1S -0.02820 -0.02696 -0.04905 0.01502 0.06984 58 22 C 1S 0.01322 0.01339 -0.01206 0.00146 0.03284 59 1PX -0.05034 -0.00911 -0.02664 0.00260 0.05062 60 1PY 0.01383 0.01001 -0.01267 -0.01657 0.01833 61 1PZ -0.11554 -0.00644 0.01205 -0.01432 -0.02108 62 23 H 1S -0.00793 0.01085 0.04639 -0.01181 -0.06997 51 52 53 54 55 51 1PZ 1.01796 52 19 H 1S -0.41741 0.85613 53 20 C 1S 0.03836 -0.04892 1.22998 54 1PX 0.33845 0.00039 0.04503 0.96967 55 1PY 0.05845 -0.07095 -0.04823 -0.02903 0.94930 56 1PZ 0.63880 0.01230 -0.02251 0.02455 0.02220 57 21 H 1S -0.00233 -0.02147 0.56296 0.51721 -0.49627 58 22 C 1S -0.00548 0.04222 0.26333 -0.38270 -0.15950 59 1PX -0.02080 0.07572 0.42126 -0.37566 -0.25313 60 1PY 0.00532 0.01976 0.15380 -0.21662 0.02693 61 1PZ -0.01879 -0.01858 -0.16432 0.31909 0.09281 62 23 H 1S 0.00193 -0.02614 -0.04375 0.05981 0.02318 56 57 58 59 60 56 1PZ 1.02185 57 21 H 1S -0.33852 0.85719 58 22 C 1S 0.20174 -0.04701 1.23101 59 1PX 0.42588 -0.06879 -0.00718 0.91820 60 1PY 0.09163 -0.02593 -0.07114 0.02393 0.99694 61 1PZ 0.14768 0.02562 0.02247 -0.01964 0.02818 62 23 H 1S -0.02542 -0.02129 0.55163 -0.12501 -0.78879 61 62 61 1PZ 0.92202 62 23 H 1S 0.04628 0.85312 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.88638 2 1PX 0.00000 1.49089 3 1PY 0.00000 0.00000 1.19567 4 1PZ 0.00000 0.00000 0.00000 1.70485 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.24917 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.80799 7 1PY 0.00000 0.84413 8 1PZ 0.00000 0.00000 0.76715 9 3 O 1S 0.00000 0.00000 0.00000 1.91016 10 1PX 0.00000 0.00000 0.00000 0.00000 1.68904 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.20446 12 1PZ 0.00000 1.46435 13 4 C 1S 0.00000 0.00000 1.24733 14 1PX 0.00000 0.00000 0.00000 0.92789 15 1PY 0.00000 0.00000 0.00000 0.00000 0.93169 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.09147 17 5 H 1S 0.00000 0.81570 18 6 C 1S 0.00000 0.00000 1.24795 19 1PX 0.00000 0.00000 0.00000 0.91819 20 1PY 0.00000 0.00000 0.00000 0.00000 0.94388 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.08513 22 7 H 1S 0.00000 0.82477 23 8 C 1S 0.00000 0.00000 1.24756 24 1PX 0.00000 0.00000 0.00000 0.82807 25 1PY 0.00000 0.00000 0.00000 0.00000 0.82509 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.75870 27 9 O 1S 0.00000 1.91072 28 1PX 0.00000 0.00000 1.55933 29 1PY 0.00000 0.00000 0.00000 1.34677 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.45216 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.21100 32 1PX 0.00000 1.01944 33 1PY 0.00000 0.00000 0.95523 34 1PZ 0.00000 0.00000 0.00000 1.00387 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.88688 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.90141 37 13 C 1S 0.00000 1.21110 38 1PX 0.00000 0.00000 1.02345 39 1PY 0.00000 0.00000 0.00000 0.96599 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.97827 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 H 1S 0.87990 42 15 H 1S 0.00000 0.89686 43 16 C 1S 0.00000 0.00000 1.23251 44 1PX 0.00000 0.00000 0.00000 0.90944 45 1PY 0.00000 0.00000 0.00000 0.00000 1.00215 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.91590 47 17 H 1S 0.00000 0.85621 48 18 C 1S 0.00000 0.00000 1.22953 49 1PX 0.00000 0.00000 0.00000 0.98581 50 1PY 0.00000 0.00000 0.00000 0.00000 0.93505 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.01796 52 19 H 1S 0.00000 0.85613 53 20 C 1S 0.00000 0.00000 1.22998 54 1PX 0.00000 0.00000 0.00000 0.96967 55 1PY 0.00000 0.00000 0.00000 0.00000 0.94930 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.02185 57 21 H 1S 0.00000 0.85719 58 22 C 1S 0.00000 0.00000 1.23101 59 1PX 0.00000 0.00000 0.00000 0.91820 60 1PY 0.00000 0.00000 0.00000 0.00000 0.99694 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 1PZ 0.92202 62 23 H 1S 0.00000 0.85312 Gross orbital populations: 1 1 1 O 1S 1.88638 2 1PX 1.49089 3 1PY 1.19567 4 1PZ 1.70485 5 2 C 1S 1.24917 6 1PX 0.80799 7 1PY 0.84413 8 1PZ 0.76715 9 3 O 1S 1.91016 10 1PX 1.68904 11 1PY 1.20446 12 1PZ 1.46435 13 4 C 1S 1.24733 14 1PX 0.92789 15 1PY 0.93169 16 1PZ 1.09147 17 5 H 1S 0.81570 18 6 C 1S 1.24795 19 1PX 0.91819 20 1PY 0.94388 21 1PZ 1.08513 22 7 H 1S 0.82477 23 8 C 1S 1.24756 24 1PX 0.82807 25 1PY 0.82509 26 1PZ 0.75870 27 9 O 1S 1.91072 28 1PX 1.55933 29 1PY 1.34677 30 1PZ 1.45216 31 10 C 1S 1.21100 32 1PX 1.01944 33 1PY 0.95523 34 1PZ 1.00387 35 11 H 1S 0.88688 36 12 H 1S 0.90141 37 13 C 1S 1.21110 38 1PX 1.02345 39 1PY 0.96599 40 1PZ 0.97827 41 14 H 1S 0.87990 42 15 H 1S 0.89686 43 16 C 1S 1.23251 44 1PX 0.90944 45 1PY 1.00215 46 1PZ 0.91590 47 17 H 1S 0.85621 48 18 C 1S 1.22953 49 1PX 0.98581 50 1PY 0.93505 51 1PZ 1.01796 52 19 H 1S 0.85613 53 20 C 1S 1.22998 54 1PX 0.96967 55 1PY 0.94930 56 1PZ 1.02185 57 21 H 1S 0.85719 58 22 C 1S 1.23101 59 1PX 0.91820 60 1PY 0.99694 61 1PZ 0.92202 62 23 H 1S 0.85312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.277798 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.668443 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.268011 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.198373 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.815697 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.195146 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824770 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.659410 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.268976 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.189545 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.886879 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901410 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.178807 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.879895 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.896864 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.060001 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856213 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168354 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.856125 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.170800 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857195 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.068167 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853121 Mulliken charges: 1 1 O -0.277798 2 C 0.331557 3 O -0.268011 4 C -0.198373 5 H 0.184303 6 C -0.195146 7 H 0.175230 8 C 0.340590 9 O -0.268976 10 C -0.189545 11 H 0.113121 12 H 0.098590 13 C -0.178807 14 H 0.120105 15 H 0.103136 16 C -0.060001 17 H 0.143787 18 C -0.168354 19 H 0.143875 20 C -0.170800 21 H 0.142805 22 C -0.068167 23 H 0.146879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.277798 2 C 0.331557 3 O -0.268011 4 C -0.014070 6 C -0.019915 8 C 0.340590 9 O -0.268976 10 C 0.022166 13 C 0.044434 16 C 0.083786 18 C -0.024480 20 C -0.027995 22 C 0.078712 APT charges: 1 1 O -0.277798 2 C 0.331557 3 O -0.268011 4 C -0.198373 5 H 0.184303 6 C -0.195146 7 H 0.175230 8 C 0.340590 9 O -0.268976 10 C -0.189545 11 H 0.113121 12 H 0.098590 13 C -0.178807 14 H 0.120105 15 H 0.103136 16 C -0.060001 17 H 0.143787 18 C -0.168354 19 H 0.143875 20 C -0.170800 21 H 0.142805 22 C -0.068167 23 H 0.146879 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.277798 2 C 0.331557 3 O -0.268011 4 C -0.014070 6 C -0.019915 8 C 0.340590 9 O -0.268976 10 C 0.022166 13 C 0.044434 16 C 0.083786 18 C -0.024480 20 C -0.027995 22 C 0.078712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1072 Y= -0.4834 Z= -1.3836 Tot= 5.3134 N-N= 4.848309761661D+02 E-N=-8.709995198116D+02 KE=-4.749184467578D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.612096 -1.475814 2 O -1.461618 -1.285385 3 O -1.456025 -1.234467 4 O -1.368075 -1.146158 5 O -1.221725 -1.138386 6 O -1.213993 -1.144885 7 O -1.181252 -1.073937 8 O -0.958692 -0.869887 9 O -0.901742 -0.858272 10 O -0.882243 -0.826006 11 O -0.831098 -0.755448 12 O -0.807690 -0.751713 13 O -0.689981 -0.658194 14 O -0.684703 -0.654348 15 O -0.663316 -0.623596 16 O -0.651082 -0.615360 17 O -0.632321 -0.622296 18 O -0.596680 -0.532042 19 O -0.574259 -0.522053 20 O -0.568817 -0.531940 21 O -0.562647 -0.529832 22 O -0.557437 -0.517742 23 O -0.540530 -0.508771 24 O -0.534024 -0.524465 25 O -0.516356 -0.504939 26 O -0.481837 -0.473134 27 O -0.468385 -0.469336 28 O -0.460388 -0.438865 29 O -0.450075 -0.445440 30 O -0.443431 -0.445991 31 O -0.435128 -0.401580 32 O -0.425856 -0.397550 33 O -0.373185 -0.399654 34 O -0.359685 -0.368438 35 V -0.015737 -0.283790 36 V 0.008025 -0.279222 37 V 0.023326 -0.258345 38 V 0.044225 -0.247276 39 V 0.064033 -0.238577 40 V 0.075509 -0.254272 41 V 0.083272 -0.253819 42 V 0.098934 -0.207940 43 V 0.110861 -0.253493 44 V 0.114310 -0.248134 45 V 0.120885 -0.286134 46 V 0.123699 -0.293754 47 V 0.126552 -0.231111 48 V 0.130337 -0.286060 49 V 0.139539 -0.272103 50 V 0.141716 -0.224780 51 V 0.144874 -0.243245 52 V 0.146086 -0.249831 53 V 0.153601 -0.266529 54 V 0.156086 -0.265427 55 V 0.161917 -0.259119 56 V 0.166922 -0.220756 57 V 0.172673 -0.238514 58 V 0.178476 -0.189487 59 V 0.187018 -0.190658 60 V 0.189222 -0.116627 61 V 0.222795 -0.083511 62 V 0.225039 -0.092480 Total kinetic energy from orbitals=-4.749184467578D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.474 4.002 103.830 -3.258 -0.947 45.933 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.028437605 0.008418675 -0.008272375 2 6 -0.005317628 -0.021066838 -0.021570385 3 8 -0.011628263 -0.000315188 0.001094130 4 6 -0.003053783 0.026558163 0.049649563 5 1 -0.036647461 -0.022929365 -0.012277494 6 6 0.037862945 -0.040793310 -0.009359627 7 1 -0.042399134 -0.010400663 -0.007982212 8 6 -0.035631788 0.019867041 -0.023636306 9 8 -0.009000111 -0.011344620 -0.006918235 10 6 0.083223687 0.018200714 0.001895712 11 1 0.018227993 -0.026188176 0.034240702 12 1 0.003925396 -0.002741740 0.004956181 13 6 0.026289652 0.019761808 0.014791538 14 1 0.008706635 0.006334265 0.012078669 15 1 -0.001158269 0.004123566 0.003682266 16 6 -0.032024154 -0.030404091 0.002302181 17 1 -0.004043831 0.002559052 -0.010498524 18 6 0.074482360 -0.012879649 -0.039975469 19 1 0.001212477 0.000346324 -0.000655469 20 6 0.007538696 0.071520612 0.001852409 21 1 -0.000736437 -0.000330152 -0.000705353 22 6 -0.051670955 -0.002662742 0.018976355 23 1 0.000279577 0.004366311 -0.003668256 ------------------------------------------------------------------- Cartesian Forces: Max 0.083223687 RMS 0.025136743 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064477172 RMS 0.013133668 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00716 0.00264 0.01032 0.01149 0.01259 Eigenvalues --- 0.01551 0.01840 0.01931 0.02209 0.02525 Eigenvalues --- 0.02563 0.02906 0.03237 0.03297 0.03473 Eigenvalues --- 0.03701 0.03845 0.04029 0.04528 0.04753 Eigenvalues --- 0.04869 0.05042 0.05353 0.05814 0.06748 Eigenvalues --- 0.08117 0.08365 0.09148 0.09494 0.10315 Eigenvalues --- 0.10833 0.10979 0.11103 0.12296 0.13611 Eigenvalues --- 0.14814 0.16634 0.17326 0.20028 0.22867 Eigenvalues --- 0.24478 0.30061 0.31335 0.32073 0.32688 Eigenvalues --- 0.33344 0.34074 0.34541 0.34775 0.34795 Eigenvalues --- 0.35728 0.36529 0.36882 0.37916 0.41172 Eigenvalues --- 0.42675 0.45233 0.49163 0.51610 0.54963 Eigenvalues --- 0.65405 1.17755 1.187011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D15 D73 D55 D58 1 0.49694 -0.24697 0.20042 -0.18397 -0.17973 D17 D79 D83 D16 D54 1 -0.17415 0.17410 -0.16929 -0.16185 -0.15976 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00017 0.00017 0.08614 0.03237 2 R2 0.00082 0.00082 -0.00535 0.00264 3 R3 0.00102 0.00102 0.00184 0.01032 4 R4 0.00236 0.00236 -0.00124 0.01149 5 R5 0.00912 0.00912 -0.00041 0.01259 6 R6 0.06102 0.06102 -0.00169 0.01551 7 R7 -0.16570 -0.16570 0.00160 0.01840 8 R8 0.00912 0.00912 0.00233 0.01931 9 R9 0.00214 0.00214 0.00011 0.02209 10 R10 -0.13887 -0.13887 -0.00315 0.02525 11 R11 0.00101 0.00101 0.00662 0.02563 12 R12 0.50168 0.50168 -0.00232 0.02906 13 R13 -0.00309 -0.00309 -0.00554 -0.00716 14 R14 -0.00128 -0.00128 0.00112 0.03297 15 R15 -0.00216 -0.00216 -0.00042 0.03473 16 R16 0.01875 0.01875 0.00215 0.03701 17 R17 -0.00083 -0.00083 -0.00545 0.03845 18 R18 -0.00207 -0.00207 -0.00137 0.04029 19 R19 0.01339 0.01339 -0.00735 0.04528 20 R20 0.00534 0.00534 -0.00540 0.04753 21 R21 0.04749 0.04749 -0.00153 0.04869 22 R22 -0.00199 -0.00199 0.00053 0.05042 23 R23 -0.03318 -0.03318 0.00002 0.05353 24 R24 -0.00199 -0.00199 -0.00363 0.05814 25 R25 0.04759 0.04759 0.00219 0.06748 26 R26 0.00534 0.00534 -0.00234 0.08117 27 A1 0.00957 0.00957 -0.00532 0.08365 28 A2 -0.00304 -0.00304 0.00139 0.09148 29 A3 0.00426 0.00426 0.00029 0.09494 30 A4 -0.00241 -0.00241 0.00824 0.10315 31 A5 -0.00721 -0.00721 0.01314 0.10833 32 A6 -0.00905 -0.00905 -0.00771 0.10979 33 A7 0.05871 0.05871 -0.00151 0.11103 34 A8 -0.03532 -0.03532 0.00566 0.12296 35 A9 0.08424 0.08424 -0.00301 0.13611 36 A10 0.00110 0.00110 -0.00113 0.14814 37 A11 -0.03767 -0.03767 0.00002 0.16634 38 A12 -0.00783 -0.00783 0.02711 0.17326 39 A13 -0.00801 -0.00801 0.00311 0.20028 40 A14 -0.01292 -0.01292 0.01968 0.22867 41 A15 0.09458 0.09458 -0.00175 0.24478 42 A16 0.06044 0.06044 0.01447 0.30061 43 A17 0.00296 0.00296 -0.00972 0.31335 44 A18 -0.00204 -0.00204 -0.00179 0.32073 45 A19 0.06899 0.06899 0.00987 0.32688 46 A20 -0.00219 -0.00219 -0.01389 0.33344 47 A21 -0.03328 -0.03328 -0.00799 0.34074 48 A22 -0.02686 -0.02686 -0.00216 0.34541 49 A23 0.00062 0.00062 0.00031 0.34775 50 A24 0.00098 0.00098 -0.00197 0.34795 51 A25 0.00652 0.00652 0.00087 0.35728 52 A26 0.00489 0.00489 -0.00357 0.36529 53 A27 -0.00124 -0.00124 -0.00031 0.36882 54 A28 -0.01119 -0.01119 -0.02182 0.37916 55 A29 -0.12990 -0.12990 0.01376 0.41172 56 A30 -0.00134 -0.00134 0.01993 0.42675 57 A31 0.00447 0.00447 0.00042 0.45233 58 A32 -0.01222 -0.01222 0.00294 0.49163 59 A33 0.00487 0.00487 -0.03975 0.51610 60 A34 0.00155 0.00155 -0.01286 0.54963 61 A35 0.00303 0.00303 0.01821 0.65405 62 A36 0.06729 0.06729 0.00120 1.17755 63 A37 0.00306 0.00306 0.00478 1.18701 64 A38 0.07105 0.07105 0.000001000.00000 65 A39 -0.01733 -0.01733 0.000001000.00000 66 A40 -0.03759 -0.03759 0.000001000.00000 67 A41 -0.02074 -0.02074 0.000001000.00000 68 A42 -0.00667 -0.00667 0.000001000.00000 69 A43 -0.01733 -0.01733 0.000001000.00000 70 A44 0.02406 0.02406 0.000001000.00000 71 A45 0.02302 0.02302 0.000001000.00000 72 A46 -0.01610 -0.01610 0.000001000.00000 73 A47 -0.00715 -0.00715 0.000001000.00000 74 A48 0.09465 0.09465 0.000001000.00000 75 A49 0.06159 0.06159 0.000001000.00000 76 A50 -0.00438 -0.00438 0.000001000.00000 77 A51 -0.03963 -0.03963 0.000001000.00000 78 A52 -0.01303 -0.01303 0.000001000.00000 79 A53 -0.02114 -0.02114 0.000001000.00000 80 D1 0.00647 0.00647 0.000001000.00000 81 D2 -0.00089 -0.00089 0.000001000.00000 82 D3 0.00205 0.00205 0.000001000.00000 83 D4 -0.00579 -0.00579 0.000001000.00000 84 D5 -0.01123 -0.01123 0.000001000.00000 85 D6 -0.15850 -0.15850 0.000001000.00000 86 D7 -0.00059 -0.00059 0.000001000.00000 87 D8 -0.02066 -0.02066 0.000001000.00000 88 D9 -0.16766 -0.16766 0.000001000.00000 89 D10 -0.00975 -0.00975 0.000001000.00000 90 D11 -0.02982 -0.02982 0.000001000.00000 91 D12 -0.16340 -0.16340 0.000001000.00000 92 D13 0.00149 0.00149 0.000001000.00000 93 D14 -0.06071 -0.06071 0.000001000.00000 94 D15 -0.00110 -0.00110 0.000001000.00000 95 D16 0.16379 0.16379 0.000001000.00000 96 D17 0.10158 0.10158 0.000001000.00000 97 D18 -0.10024 -0.10024 0.000001000.00000 98 D19 0.06465 0.06465 0.000001000.00000 99 D20 0.00245 0.00245 0.000001000.00000 100 D21 0.02875 0.02875 0.000001000.00000 101 D22 0.01397 0.01397 0.000001000.00000 102 D23 0.00397 0.00397 0.000001000.00000 103 D24 0.01833 0.01833 0.000001000.00000 104 D25 0.00355 0.00355 0.000001000.00000 105 D26 -0.00645 -0.00645 0.000001000.00000 106 D27 0.01118 0.01118 0.000001000.00000 107 D28 -0.00360 -0.00360 0.000001000.00000 108 D29 -0.01360 -0.01360 0.000001000.00000 109 D30 -0.00195 -0.00195 0.000001000.00000 110 D31 0.00776 0.00776 0.000001000.00000 111 D32 -0.06333 -0.06333 0.000001000.00000 112 D33 0.15931 0.15931 0.000001000.00000 113 D34 0.16902 0.16902 0.000001000.00000 114 D35 0.09792 0.09792 0.000001000.00000 115 D36 0.01145 0.01145 0.000001000.00000 116 D37 0.02116 0.02116 0.000001000.00000 117 D38 -0.02247 -0.02247 0.000001000.00000 118 D39 0.00608 0.00608 0.000001000.00000 119 D40 0.00156 0.00156 0.000001000.00000 120 D41 -0.03007 -0.03007 0.000001000.00000 121 D42 -0.00153 -0.00153 0.000001000.00000 122 D43 -0.00605 -0.00605 0.000001000.00000 123 D44 -0.03857 -0.03857 0.000001000.00000 124 D45 -0.01002 -0.01002 0.000001000.00000 125 D46 -0.01454 -0.01454 0.000001000.00000 126 D47 0.10946 0.10946 0.000001000.00000 127 D48 0.11586 0.11586 0.000001000.00000 128 D49 0.10900 0.10900 0.000001000.00000 129 D50 -0.07850 -0.07850 0.000001000.00000 130 D51 -0.08505 -0.08505 0.000001000.00000 131 D52 -0.07599 -0.07599 0.000001000.00000 132 D53 -0.07745 -0.07745 0.000001000.00000 133 D54 -0.07002 -0.07002 0.000001000.00000 134 D55 -0.07101 -0.07101 0.000001000.00000 135 D56 -0.08114 -0.08114 0.000001000.00000 136 D57 -0.07370 -0.07370 0.000001000.00000 137 D58 -0.07470 -0.07470 0.000001000.00000 138 D59 -0.07552 -0.07552 0.000001000.00000 139 D60 -0.06809 -0.06809 0.000001000.00000 140 D61 -0.06908 -0.06908 0.000001000.00000 141 D62 0.08117 0.08117 0.000001000.00000 142 D63 0.20182 0.20182 0.000001000.00000 143 D64 0.04424 0.04424 0.000001000.00000 144 D65 0.08464 0.08464 0.000001000.00000 145 D66 0.20529 0.20529 0.000001000.00000 146 D67 0.04771 0.04771 0.000001000.00000 147 D68 0.08256 0.08256 0.000001000.00000 148 D69 0.20321 0.20321 0.000001000.00000 149 D70 0.04563 0.04563 0.000001000.00000 150 D71 0.00832 0.00832 0.000001000.00000 151 D72 0.03718 0.03718 0.000001000.00000 152 D73 -0.10793 -0.10793 0.000001000.00000 153 D74 0.01663 0.01663 0.000001000.00000 154 D75 0.04549 0.04549 0.000001000.00000 155 D76 -0.09962 -0.09962 0.000001000.00000 156 D77 0.00790 0.00790 0.000001000.00000 157 D78 0.03676 0.03676 0.000001000.00000 158 D79 -0.10835 -0.10835 0.000001000.00000 159 D80 0.04008 0.04008 0.000001000.00000 160 D81 0.03671 0.03671 0.000001000.00000 161 D82 0.15748 0.15748 0.000001000.00000 162 D83 0.15411 0.15411 0.000001000.00000 163 D84 -0.00836 -0.00836 0.000001000.00000 164 D85 -0.01173 -0.01173 0.000001000.00000 165 D86 -0.01871 -0.01871 0.000001000.00000 166 D87 -0.01557 -0.01557 0.000001000.00000 167 D88 -0.02170 -0.02170 0.000001000.00000 168 D89 -0.01856 -0.01856 0.000001000.00000 169 D90 -0.02500 -0.02500 0.000001000.00000 170 D91 -0.16470 -0.16470 0.000001000.00000 171 D92 0.00627 0.00627 0.000001000.00000 172 D93 -0.02361 -0.02361 0.000001000.00000 173 D94 -0.16331 -0.16331 0.000001000.00000 174 D95 0.00766 0.00766 0.000001000.00000 RFO step: Lambda0=1.038342439D-01 Lambda=-2.32095525D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.02829188 RMS(Int)= 0.00378678 Iteration 2 RMS(Cart)= 0.00449532 RMS(Int)= 0.00077367 Iteration 3 RMS(Cart)= 0.00001807 RMS(Int)= 0.00077352 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00077352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69859 -0.00986 0.00000 -0.01097 -0.01210 2.68649 R2 2.66932 0.00551 0.00000 0.00287 0.00272 2.67204 R3 2.30212 0.00524 0.00000 -0.00030 -0.00030 2.30181 R4 2.85786 -0.00856 0.00000 -0.00072 -0.00133 2.85653 R5 2.08950 -0.00121 0.00000 -0.00020 -0.00020 2.08930 R6 2.76156 0.01438 0.00000 -0.00988 -0.00982 2.75174 R7 3.49753 0.04393 0.00000 -0.01820 -0.01930 3.47823 R8 2.08951 0.00108 0.00000 -0.00622 -0.00622 2.08329 R9 2.90845 -0.01478 0.00000 -0.01699 -0.01841 2.89004 R10 3.36814 0.02897 0.00000 0.08967 0.09040 3.45855 R11 2.30209 0.00692 0.00000 0.00051 0.00051 2.30260 R12 3.20688 0.06448 0.00000 -0.24546 -0.24499 2.96189 R13 2.02033 0.04957 0.00000 0.02206 0.02385 2.04418 R14 2.11897 0.00577 0.00000 -0.00184 -0.00184 2.11712 R15 2.80554 0.01616 0.00000 0.00887 0.00971 2.81524 R16 2.83059 0.00787 0.00000 -0.00728 -0.00669 2.82389 R17 2.12037 0.00201 0.00000 0.00379 0.00379 2.12417 R18 2.12142 0.00241 0.00000 -0.00100 -0.00100 2.12042 R19 2.79256 0.02851 0.00000 0.00976 0.01027 2.80282 R20 2.09608 -0.00115 0.00000 -0.00244 -0.00244 2.09363 R21 2.68729 0.03880 0.00000 0.00103 0.00104 2.68833 R22 2.07195 0.00047 0.00000 0.00088 0.00088 2.07283 R23 2.64820 -0.05233 0.00000 -0.01041 -0.01045 2.63775 R24 2.07195 0.00035 0.00000 0.00196 0.00196 2.07391 R25 2.69862 0.03542 0.00000 -0.01039 -0.01040 2.68823 R26 2.09608 -0.00235 0.00000 -0.00438 -0.00438 2.09170 A1 1.91049 -0.00003 0.00000 -0.00738 -0.00727 1.90322 A2 2.01273 -0.00202 0.00000 0.00561 0.00568 2.01842 A3 1.91847 0.00138 0.00000 0.00178 0.00130 1.91977 A4 2.34054 0.00169 0.00000 -0.00344 -0.00340 2.33713 A5 2.14806 -0.00138 0.00000 -0.00080 -0.00115 2.14691 A6 1.83960 0.00033 0.00000 0.00069 0.00125 1.84085 A7 1.70018 0.02390 0.00000 -0.00440 -0.00514 1.69504 A8 2.24363 -0.00748 0.00000 0.00124 0.00111 2.24475 A9 1.40227 0.01328 0.00000 -0.00128 -0.00104 1.40123 A10 1.94576 -0.01257 0.00000 0.00206 0.00211 1.94788 A11 2.21793 -0.00318 0.00000 0.01979 0.01878 2.23672 A12 1.87161 -0.00432 0.00000 -0.00156 -0.00233 1.86928 A13 1.91921 -0.00410 0.00000 -0.00579 -0.00620 1.91301 A14 2.12918 0.00058 0.00000 0.00610 0.00552 2.13470 A15 1.43900 0.00895 0.00000 -0.03538 -0.03431 1.40469 A16 1.71622 0.01376 0.00000 -0.01953 -0.01969 1.69654 A17 1.88360 0.00296 0.00000 0.00685 0.00728 1.89089 A18 2.03781 0.00353 0.00000 0.00166 0.00096 2.03877 A19 1.32237 0.01975 0.00000 -0.02690 -0.02489 1.29747 A20 2.35050 -0.00380 0.00000 -0.00207 -0.00275 2.34775 A21 1.57519 0.00507 0.00000 0.01030 0.00868 1.58387 A22 1.62982 -0.00426 0.00000 0.04595 0.04587 1.67569 A23 1.90408 0.00474 0.00000 -0.00199 -0.00336 1.90072 A24 1.84847 -0.00022 0.00000 -0.01358 -0.01070 1.83778 A25 1.90813 -0.00645 0.00000 -0.01270 -0.01409 1.89404 A26 1.90236 0.00430 0.00000 0.01900 0.01874 1.92110 A27 1.86243 0.00414 0.00000 0.02027 0.02155 1.88399 A28 2.03601 -0.00587 0.00000 -0.01099 -0.01287 2.02313 A29 2.11964 -0.01087 0.00000 0.08414 0.08474 2.20438 A30 1.88042 0.00212 0.00000 -0.00250 -0.00245 1.87798 A31 1.88983 0.00930 0.00000 0.01352 0.01344 1.90327 A32 1.96595 -0.01161 0.00000 -0.00141 -0.00140 1.96455 A33 1.90519 -0.00719 0.00000 -0.00505 -0.00505 1.90014 A34 1.90036 0.00392 0.00000 -0.00500 -0.00477 1.89559 A35 1.92096 0.00334 0.00000 0.00024 -0.00005 1.92091 A36 1.71317 0.01423 0.00000 0.00050 0.00045 1.71362 A37 1.94182 -0.01086 0.00000 -0.01771 -0.01801 1.92381 A38 1.53591 0.01407 0.00000 0.00083 0.00110 1.53701 A39 1.91089 0.00074 0.00000 0.01473 0.01512 1.92601 A40 2.09713 -0.00640 0.00000 -0.00046 -0.00083 2.09630 A41 2.15175 -0.00386 0.00000 -0.00621 -0.00637 2.14538 A42 2.10147 0.00022 0.00000 0.00194 0.00182 2.10328 A43 2.05755 0.00149 0.00000 0.00168 0.00136 2.05892 A44 2.12394 -0.00185 0.00000 -0.00435 -0.00446 2.11948 A45 2.11354 -0.00079 0.00000 -0.00580 -0.00577 2.10777 A46 2.06428 0.00035 0.00000 0.00584 0.00587 2.07015 A47 2.10136 -0.00001 0.00000 -0.00076 -0.00082 2.10054 A48 1.60437 0.01651 0.00000 -0.04018 -0.04006 1.56431 A49 1.62026 0.01232 0.00000 -0.02623 -0.02612 1.59414 A50 1.91534 -0.01115 0.00000 -0.00083 0.00012 1.91546 A51 2.07832 0.00160 0.00000 0.02790 0.02702 2.10534 A52 1.97020 -0.00539 0.00000 0.00902 0.00793 1.97813 A53 2.12967 -0.00422 0.00000 -0.00314 -0.00407 2.12560 D1 -3.03485 -0.00491 0.00000 -0.02663 -0.02684 -3.06168 D2 -0.03208 0.00156 0.00000 -0.00321 -0.00354 -0.03562 D3 0.04318 -0.00596 0.00000 -0.00604 -0.00569 0.03749 D4 3.04764 0.00987 0.00000 0.03262 0.03289 3.08053 D5 1.53662 0.00552 0.00000 -0.00601 -0.00705 1.52958 D6 2.83343 -0.02244 0.00000 0.01539 0.01585 2.84929 D7 0.00673 0.00395 0.00000 0.01180 0.01199 0.01872 D8 -1.99633 0.00865 0.00000 0.01100 0.01126 -1.98507 D9 -0.48324 -0.01471 0.00000 0.04609 0.04619 -0.43704 D10 2.97325 0.01169 0.00000 0.04250 0.04233 3.01558 D11 0.97019 0.01638 0.00000 0.04170 0.04160 1.01179 D12 2.78332 -0.02653 0.00000 0.05366 0.05409 2.83742 D13 0.01880 -0.00729 0.00000 -0.01480 -0.01477 0.00404 D14 -1.82966 -0.01930 0.00000 0.01077 0.01136 -1.81829 D15 -0.02000 0.00020 0.00000 0.05032 0.05049 0.03049 D16 -2.78452 0.01943 0.00000 -0.01815 -0.01836 -2.80289 D17 1.65020 0.00743 0.00000 0.00742 0.00777 1.65797 D18 -1.67406 -0.00394 0.00000 0.04977 0.04963 -1.62443 D19 1.84461 0.01530 0.00000 -0.01870 -0.01922 1.82538 D20 -0.00386 0.00329 0.00000 0.00688 0.00691 0.00305 D21 0.87488 0.00282 0.00000 -0.00572 -0.00515 0.86972 D22 -1.12645 -0.00139 0.00000 -0.01657 -0.01628 -1.14274 D23 2.97251 -0.00098 0.00000 -0.00604 -0.00581 2.96670 D24 3.01149 -0.00081 0.00000 -0.00607 -0.00574 3.00575 D25 1.01016 -0.00502 0.00000 -0.01693 -0.01687 0.99329 D26 -1.17406 -0.00462 0.00000 -0.00639 -0.00640 -1.18046 D27 -1.04180 -0.00514 0.00000 -0.00502 -0.00473 -1.04654 D28 -3.04313 -0.00935 0.00000 -0.01587 -0.01586 -3.05899 D29 1.05583 -0.00895 0.00000 -0.00534 -0.00539 1.05044 D30 -0.03868 0.00860 0.00000 0.01338 0.01318 -0.02551 D31 -3.00777 -0.01236 0.00000 -0.03593 -0.03586 -3.04363 D32 -1.34956 -0.01367 0.00000 0.03886 0.03712 -1.31244 D33 -2.82658 0.02755 0.00000 -0.05457 -0.05438 -2.88097 D34 0.48752 0.00659 0.00000 -0.10388 -0.10342 0.38410 D35 2.14573 0.00528 0.00000 -0.02909 -0.03044 2.11529 D36 1.95096 0.00841 0.00000 -0.00130 -0.00202 1.94894 D37 -1.01812 -0.01255 0.00000 -0.05061 -0.05105 -1.06918 D38 1.06182 0.00440 0.00000 0.01372 0.01445 1.07627 D39 -1.01940 0.00073 0.00000 -0.00951 -0.00967 -1.02907 D40 3.07205 0.00308 0.00000 0.00675 0.00691 3.07896 D41 -3.00844 0.00374 0.00000 0.02172 0.02238 -2.98605 D42 1.19353 0.00007 0.00000 -0.00150 -0.00174 1.19179 D43 -0.99820 0.00242 0.00000 0.01475 0.01484 -0.98336 D44 -0.88993 0.00424 0.00000 0.02598 0.02746 -0.86247 D45 -2.97115 0.00056 0.00000 0.00276 0.00334 -2.96781 D46 1.12031 0.00291 0.00000 0.01901 0.01992 1.14023 D47 -2.14943 0.00844 0.00000 -0.08805 -0.08960 -2.23903 D48 -0.25674 0.00857 0.00000 -0.08155 -0.08244 -0.33918 D49 2.09586 0.00492 0.00000 -0.07974 -0.07982 2.01605 D50 -2.43868 -0.00062 0.00000 0.05824 0.06045 -2.37823 D51 1.79923 -0.00789 0.00000 0.04428 0.04595 1.84518 D52 -0.40798 0.00340 0.00000 0.07431 0.07647 -0.33151 D53 0.22973 0.01073 0.00000 0.09333 0.09314 0.32287 D54 2.28820 0.00838 0.00000 0.09326 0.09305 2.38125 D55 -1.86651 0.01154 0.00000 0.10208 0.10154 -1.76497 D56 -1.81670 0.00317 0.00000 0.09345 0.09357 -1.72313 D57 0.24177 0.00082 0.00000 0.09338 0.09349 0.33526 D58 2.37025 0.00398 0.00000 0.10220 0.10197 2.47222 D59 2.35696 -0.00157 0.00000 0.05936 0.05920 2.41616 D60 -1.86776 -0.00393 0.00000 0.05929 0.05912 -1.80864 D61 0.26072 -0.00077 0.00000 0.06811 0.06760 0.32832 D62 0.77274 -0.01437 0.00000 -0.07870 -0.07537 0.69737 D63 2.41890 0.00913 0.00000 -0.12917 -0.12744 2.29146 D64 -1.18894 -0.00868 0.00000 -0.06078 -0.05834 -1.24727 D65 2.82973 -0.00985 0.00000 -0.07646 -0.07497 2.75476 D66 -1.80730 0.01365 0.00000 -0.12693 -0.12704 -1.93434 D67 0.86805 -0.00416 0.00000 -0.05853 -0.05793 0.81012 D68 -1.32292 -0.00495 0.00000 -0.04321 -0.04221 -1.36513 D69 0.32324 0.01855 0.00000 -0.09369 -0.09428 0.22896 D70 2.99859 0.00074 0.00000 -0.02529 -0.02517 2.97341 D71 0.92567 0.00311 0.00000 -0.01648 -0.01606 0.90961 D72 2.95123 -0.00211 0.00000 -0.03103 -0.03089 2.92035 D73 -0.68766 -0.02062 0.00000 -0.01766 -0.01747 -0.70514 D74 -1.15903 0.00512 0.00000 -0.00909 -0.00895 -1.16798 D75 0.86653 -0.00010 0.00000 -0.02365 -0.02377 0.84275 D76 -2.77237 -0.01861 0.00000 -0.01028 -0.01036 -2.78273 D77 3.03646 0.00949 0.00000 0.00001 0.00015 3.03661 D78 -1.22117 0.00427 0.00000 -0.01454 -0.01467 -1.23584 D79 1.42312 -0.01424 0.00000 -0.00117 -0.00126 1.42186 D80 1.90687 -0.00758 0.00000 -0.04767 -0.04779 1.85908 D81 -1.21223 -0.00032 0.00000 -0.01178 -0.01224 -1.22446 D82 -2.66109 0.01677 0.00000 -0.04663 -0.04668 -2.70777 D83 0.50300 0.02403 0.00000 -0.01074 -0.01112 0.49188 D84 -0.08755 -0.00321 0.00000 -0.02499 -0.02503 -0.11259 D85 3.07653 0.00405 0.00000 0.01091 0.01052 3.08706 D86 -3.10409 -0.00789 0.00000 -0.02566 -0.02508 -3.12916 D87 0.13325 -0.00256 0.00000 -0.01701 -0.01688 0.11637 D88 0.06031 -0.00057 0.00000 0.01063 0.01074 0.07105 D89 -2.98555 0.00476 0.00000 0.01928 0.01894 -2.96660 D90 1.09302 0.00321 0.00000 0.00605 0.00581 1.09883 D91 -0.54382 -0.02278 0.00000 0.06445 0.06556 -0.47825 D92 3.10812 -0.00318 0.00000 -0.01487 -0.01375 3.09437 D93 -1.95353 0.00854 0.00000 0.01493 0.01426 -1.93927 D94 2.69282 -0.01745 0.00000 0.07333 0.07401 2.76683 D95 0.06157 0.00216 0.00000 -0.00599 -0.00530 0.05627 Item Value Threshold Converged? Maximum Force 0.064477 0.000450 NO RMS Force 0.013134 0.000300 NO Maximum Displacement 0.180382 0.001800 NO RMS Displacement 0.029956 0.001200 NO Predicted change in Energy= 2.318517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.201351 -1.222792 1.194204 2 6 0 -2.535975 0.138249 0.956253 3 8 0 -3.032938 0.731220 1.897050 4 6 0 -2.029382 0.565128 -0.402461 5 1 0 -2.389391 1.472394 -0.921727 6 6 0 -1.399374 -0.617971 -0.971462 7 1 0 -1.142629 -0.812434 -2.025796 8 6 0 -1.543172 -1.742016 0.055543 9 8 0 -1.133024 -2.886836 0.132129 10 6 0 0.326847 -0.391191 0.614692 11 1 0 -0.417679 -1.104893 0.940969 12 1 0 1.322169 -0.687099 1.035309 13 6 0 -0.102738 0.914878 1.188305 14 1 0 -0.823180 0.698738 2.023626 15 1 0 0.793554 1.442438 1.609494 16 6 0 -0.779787 1.779211 0.191115 17 1 0 -1.280809 2.629249 0.694964 18 6 0 -0.287736 1.851547 -1.141723 19 1 0 -0.484576 2.735389 -1.760798 20 6 0 0.385582 0.740474 -1.652139 21 1 0 0.794284 0.750749 -2.670615 22 6 0 0.420637 -0.450851 -0.875507 23 1 0 0.901287 -1.375754 -1.247947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421628 0.000000 3 O 2.236894 1.218067 0.000000 4 C 2.403242 1.511610 2.514450 0.000000 5 H 3.431698 2.308297 2.984793 1.105610 0.000000 6 C 2.387276 2.362163 3.566119 1.456158 2.313489 7 H 3.414336 3.426051 4.620049 2.306345 2.827335 8 C 1.413981 2.309184 3.424536 2.401892 3.464617 9 O 2.244631 3.434907 4.451399 3.606287 4.657462 10 C 2.723818 2.931334 3.767280 2.738789 3.634760 11 H 1.805413 2.456178 3.335413 2.681671 3.741616 12 H 3.567549 3.946229 4.660598 3.855924 4.719012 13 C 2.995638 2.564691 3.020284 2.522859 3.160987 14 H 2.505908 2.094541 2.213619 2.712688 3.424422 15 H 4.030555 3.635024 3.902635 3.575836 4.066831 16 C 3.469734 2.522377 3.014164 1.840603 1.980752 17 H 3.991849 2.801570 2.849119 2.454648 2.276171 18 C 4.309297 3.520152 4.245633 2.287949 2.146883 19 H 5.229394 4.282026 4.887810 2.990241 2.434650 20 C 4.318369 3.962560 4.927789 2.724793 2.961365 21 H 5.273094 4.961850 5.959158 3.626578 3.703400 22 C 3.428473 3.527597 4.583835 2.694176 3.405476 23 H 3.951438 4.354936 5.459713 3.615341 4.364278 6 7 8 9 10 6 C 0.000000 7 H 1.102431 0.000000 8 C 1.529344 2.314418 0.000000 9 O 2.537047 2.993306 1.218483 0.000000 10 C 2.355240 3.051063 2.373678 2.931269 0.000000 11 H 2.204134 3.068025 1.567367 2.083570 1.081733 12 H 3.382115 3.932086 3.206707 3.417975 1.120333 13 C 2.948810 3.794131 3.227551 4.077993 1.489762 14 H 3.322089 4.333995 3.216989 4.065723 2.120283 15 H 3.964284 4.695592 4.244502 4.963560 2.137671 16 C 2.735316 3.429719 3.605575 4.679771 2.472792 17 H 3.651776 4.389397 4.425568 5.546695 3.422581 18 C 2.713530 2.934147 3.990396 4.978904 2.914203 19 H 3.564398 3.618053 4.946401 5.967670 4.009597 20 C 2.344091 2.210560 3.577573 4.318236 2.534293 21 H 3.093970 2.571180 4.371443 4.980153 3.509383 22 C 1.830185 1.974261 2.527945 3.059938 1.494340 23 H 2.437974 2.258312 2.794389 2.885551 2.183751 11 12 13 14 15 11 H 0.000000 12 H 1.791793 0.000000 13 C 2.059087 2.149441 0.000000 14 H 2.142350 2.738583 1.124061 0.000000 15 H 2.898777 2.268049 1.122078 1.827135 0.000000 16 C 3.001909 3.348667 1.483191 2.127769 2.144905 17 H 3.840485 4.229597 2.137827 2.387811 2.558880 18 C 3.618705 3.711602 2.518056 3.411027 2.984251 19 H 4.695933 4.774513 3.486728 4.310971 3.829388 20 C 3.282502 3.183950 2.887386 3.869638 3.361167 21 H 4.237428 4.009981 3.965205 4.965360 4.335639 22 C 2.104787 2.125981 2.529518 3.357620 3.146242 23 H 2.569900 2.421703 3.491473 4.240341 4.014820 16 17 18 19 20 16 C 0.000000 17 H 1.107904 0.000000 18 C 1.422605 2.228101 0.000000 19 H 2.193489 2.583800 1.096895 0.000000 20 C 2.415501 3.442851 1.395838 2.179144 0.000000 21 H 3.424169 4.377430 2.172564 2.530227 1.097468 22 C 2.748068 3.853351 2.423572 3.428597 1.422548 23 H 3.853662 4.957468 3.441007 4.368653 2.215343 21 22 23 21 H 0.000000 22 C 2.192228 0.000000 23 H 2.560751 1.106879 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -1.954687 0.176495 0.042419 2 6 0 -1.116281 1.239456 -0.391422 3 8 0 -1.461054 2.356335 -0.048788 4 6 0 0.120144 0.682814 -1.059529 5 1 0 0.779836 1.289525 -1.706894 6 6 0 -0.037455 -0.764364 -1.024395 7 1 0 0.494850 -1.522145 -1.622537 8 6 0 -1.373238 -1.054781 -0.338657 9 8 0 -1.945733 -2.068027 0.022287 10 6 0 0.298891 -0.686875 1.305416 11 1 0 -0.754214 -0.709230 1.059213 12 1 0 0.450976 -1.189240 2.295186 13 6 0 0.648354 0.757803 1.406275 14 1 0 -0.309544 1.330716 1.539368 15 1 0 1.294434 0.916089 2.309927 16 6 0 1.337198 1.262626 0.193633 17 1 0 1.376648 2.369762 0.205659 18 6 0 2.316120 0.461113 -0.456824 19 1 0 3.100493 0.925729 -1.066798 20 6 0 2.201996 -0.926020 -0.350978 21 1 0 2.938278 -1.587673 -0.824834 22 6 0 1.044442 -1.468652 0.272930 23 1 0 0.879001 -2.560677 0.345673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2720224 1.0499360 0.7458835 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 485.6857188097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.002581 0.003962 -0.012809 Ang= -1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.423963130409E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.041729214 0.004880456 -0.003070807 2 6 -0.011534753 -0.017303180 -0.020965556 3 8 -0.011130239 0.000382252 0.002419611 4 6 -0.003284424 0.027166728 0.046320500 5 1 -0.037687013 -0.022776728 -0.012264568 6 6 0.031051223 -0.037150863 -0.012899537 7 1 -0.042612724 -0.011194595 -0.009813911 8 6 -0.046979522 0.004699547 -0.032746287 9 8 -0.009176045 -0.016105658 -0.006958435 10 6 0.084849411 0.023311979 0.009196061 11 1 0.041653972 -0.014674109 0.038747280 12 1 0.003078986 -0.001213938 0.004406897 13 6 0.026368394 0.019572526 0.013748084 14 1 0.009899835 0.006296570 0.011254815 15 1 -0.000571870 0.003110665 0.002691483 16 6 -0.027250448 -0.031489876 0.002407171 17 1 -0.002690094 0.002956666 -0.008586825 18 6 0.069598756 -0.006522666 -0.036417032 19 1 0.001714289 0.001002580 0.000084028 20 6 0.011486421 0.066798603 -0.000188023 21 1 -0.000239310 -0.000653510 -0.000395188 22 6 -0.045029495 -0.004264936 0.016504848 23 1 0.000213865 0.003171485 -0.003474609 ------------------------------------------------------------------- Cartesian Forces: Max 0.084849411 RMS 0.025207000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088351484 RMS 0.014358292 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 --- -0.00646 0.00316 0.01037 0.01131 0.01256 Eigenvalues --- 0.01540 0.01848 0.01940 0.02208 0.02520 Eigenvalues --- 0.02557 0.02905 0.03296 0.03452 0.03592 Eigenvalues --- 0.03703 0.03844 0.04029 0.04534 0.04753 Eigenvalues --- 0.04859 0.05032 0.05353 0.05815 0.06750 Eigenvalues --- 0.08117 0.08361 0.09146 0.09481 0.10311 Eigenvalues --- 0.10793 0.10959 0.11098 0.12262 0.13578 Eigenvalues --- 0.14802 0.16609 0.17346 0.20060 0.22841 Eigenvalues --- 0.24456 0.30056 0.31330 0.32073 0.32686 Eigenvalues --- 0.33339 0.34071 0.34542 0.34773 0.34794 Eigenvalues --- 0.35726 0.36529 0.36883 0.37905 0.41127 Eigenvalues --- 0.42672 0.45226 0.49156 0.51580 0.55003 Eigenvalues --- 0.65391 1.17759 1.187091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D15 D73 D17 D58 1 0.48035 -0.27501 0.18498 -0.18087 -0.17434 D55 D16 D79 D6 D83 1 -0.17082 -0.16233 0.16116 0.15742 -0.15628 QST in optimization variable space. Eigenvectors 1 and 15 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00221 0.00221 0.10074 0.03592 2 R2 0.00161 0.00161 -0.00319 0.00316 3 R3 0.00107 0.00107 0.00079 0.01037 4 R4 0.00477 0.00477 0.00059 0.01131 5 R5 0.00993 0.00993 -0.00013 0.01256 6 R6 0.06657 0.06657 -0.00204 0.01540 7 R7 -0.17930 -0.17930 0.00067 0.01848 8 R8 0.00901 0.00901 0.00158 0.01940 9 R9 0.00627 0.00627 0.00029 0.02208 10 R10 -0.13801 -0.13801 -0.00393 0.02520 11 R11 0.00119 0.00119 0.00503 0.02557 12 R12 0.50776 0.50776 -0.00212 0.02905 13 R13 -0.00973 -0.00973 0.00160 0.03296 14 R14 -0.00168 -0.00168 0.00119 0.03452 15 R15 -0.00664 -0.00664 -0.00302 -0.00646 16 R16 0.01688 0.01688 0.00284 0.03703 17 R17 -0.00033 -0.00033 -0.00484 0.03844 18 R18 -0.00242 -0.00242 -0.00122 0.04029 19 R19 0.01136 0.01136 -0.00937 0.04534 20 R20 0.00547 0.00547 -0.00513 0.04753 21 R21 0.05219 0.05219 -0.00106 0.04859 22 R22 -0.00204 -0.00204 0.00125 0.05032 23 R23 -0.03624 -0.03624 0.00041 0.05353 24 R24 -0.00187 -0.00187 -0.00592 0.05815 25 R25 0.05166 0.05166 0.00451 0.06750 26 R26 0.00517 0.00517 -0.00274 0.08117 27 A1 0.00985 0.00985 -0.00581 0.08361 28 A2 -0.00502 -0.00502 0.00275 0.09146 29 A3 0.00661 0.00661 0.00183 0.09481 30 A4 -0.00381 -0.00381 0.00893 0.10311 31 A5 -0.00561 -0.00561 0.01901 0.10793 32 A6 -0.01228 -0.01228 -0.00799 0.10959 33 A7 0.05901 0.05901 -0.00206 0.11098 34 A8 -0.03169 -0.03169 0.00863 0.12262 35 A9 0.07965 0.07965 -0.00551 0.13578 36 A10 0.00233 0.00233 -0.00220 0.14802 37 A11 -0.03033 -0.03033 0.00086 0.16609 38 A12 -0.00632 -0.00632 0.02833 0.17346 39 A13 -0.01003 -0.01003 0.00971 0.20060 40 A14 -0.00729 -0.00729 0.02422 0.22841 41 A15 0.08690 0.08690 0.00173 0.24456 42 A16 0.05839 0.05839 0.01302 0.30056 43 A17 0.00195 0.00195 -0.01034 0.31330 44 A18 -0.00232 -0.00232 -0.00103 0.32073 45 A19 0.05698 0.05698 0.00926 0.32686 46 A20 -0.00131 -0.00131 -0.01399 0.33339 47 A21 -0.02648 -0.02648 -0.00909 0.34071 48 A22 -0.02994 -0.02994 -0.00089 0.34542 49 A23 0.00426 0.00426 0.00036 0.34773 50 A24 -0.00864 -0.00864 -0.00247 0.34794 51 A25 0.00758 0.00758 -0.00040 0.35726 52 A26 0.00770 0.00770 -0.00349 0.36529 53 A27 -0.00316 -0.00316 0.00077 0.36883 54 A28 -0.00702 -0.00702 -0.02236 0.37905 55 A29 -0.13273 -0.13273 0.01516 0.41127 56 A30 -0.00385 -0.00385 0.01567 0.42672 57 A31 0.00408 0.00408 0.00212 0.45226 58 A32 -0.01363 -0.01363 0.00306 0.49156 59 A33 0.00739 0.00739 -0.04218 0.51580 60 A34 -0.00029 -0.00029 -0.00622 0.55003 61 A35 0.00668 0.00668 0.02120 0.65391 62 A36 0.07674 0.07674 0.00309 1.17759 63 A37 0.00247 0.00247 0.00794 1.18709 64 A38 0.07314 0.07314 0.000001000.00000 65 A39 -0.02413 -0.02413 0.000001000.00000 66 A40 -0.03869 -0.03869 0.000001000.00000 67 A41 -0.01558 -0.01558 0.000001000.00000 68 A42 -0.00750 -0.00750 0.000001000.00000 69 A43 -0.01850 -0.01850 0.000001000.00000 70 A44 0.02571 0.02571 0.000001000.00000 71 A45 0.02338 0.02338 0.000001000.00000 72 A46 -0.01625 -0.01625 0.000001000.00000 73 A47 -0.00831 -0.00831 0.000001000.00000 74 A48 0.09833 0.09833 0.000001000.00000 75 A49 0.06099 0.06099 0.000001000.00000 76 A50 -0.00851 -0.00851 0.000001000.00000 77 A51 -0.03478 -0.03478 0.000001000.00000 78 A52 -0.01288 -0.01288 0.000001000.00000 79 A53 -0.01505 -0.01505 0.000001000.00000 80 D1 0.01213 0.01213 0.000001000.00000 81 D2 -0.00435 -0.00435 0.000001000.00000 82 D3 0.00479 0.00479 0.000001000.00000 83 D4 -0.00953 -0.00953 0.000001000.00000 84 D5 -0.00467 -0.00467 0.000001000.00000 85 D6 -0.15133 -0.15133 0.000001000.00000 86 D7 0.00181 0.00181 0.000001000.00000 87 D8 -0.01882 -0.01882 0.000001000.00000 88 D9 -0.17185 -0.17185 0.000001000.00000 89 D10 -0.01871 -0.01871 0.000001000.00000 90 D11 -0.03934 -0.03934 0.000001000.00000 91 D12 -0.15422 -0.15422 0.000001000.00000 92 D13 0.00089 0.00089 0.000001000.00000 93 D14 -0.05861 -0.05861 0.000001000.00000 94 D15 0.00391 0.00391 0.000001000.00000 95 D16 0.15902 0.15902 0.000001000.00000 96 D17 0.09951 0.09951 0.000001000.00000 97 D18 -0.09176 -0.09176 0.000001000.00000 98 D19 0.06336 0.06336 0.000001000.00000 99 D20 0.00385 0.00385 0.000001000.00000 100 D21 0.02685 0.02685 0.000001000.00000 101 D22 0.01647 0.01647 0.000001000.00000 102 D23 0.00186 0.00186 0.000001000.00000 103 D24 0.01700 0.01700 0.000001000.00000 104 D25 0.00662 0.00662 0.000001000.00000 105 D26 -0.00799 -0.00799 0.000001000.00000 106 D27 0.01235 0.01235 0.000001000.00000 107 D28 0.00197 0.00197 0.000001000.00000 108 D29 -0.01264 -0.01264 0.000001000.00000 109 D30 -0.00330 -0.00330 0.000001000.00000 110 D31 0.01466 0.01466 0.000001000.00000 111 D32 -0.05431 -0.05431 0.000001000.00000 112 D33 0.14570 0.14570 0.000001000.00000 113 D34 0.16366 0.16366 0.000001000.00000 114 D35 0.09469 0.09469 0.000001000.00000 115 D36 0.00685 0.00685 0.000001000.00000 116 D37 0.02481 0.02481 0.000001000.00000 117 D38 -0.02697 -0.02697 0.000001000.00000 118 D39 0.00515 0.00515 0.000001000.00000 119 D40 -0.00358 -0.00358 0.000001000.00000 120 D41 -0.03201 -0.03201 0.000001000.00000 121 D42 0.00010 0.00010 0.000001000.00000 122 D43 -0.00862 -0.00862 0.000001000.00000 123 D44 -0.04244 -0.04244 0.000001000.00000 124 D45 -0.01033 -0.01033 0.000001000.00000 125 D46 -0.01905 -0.01905 0.000001000.00000 126 D47 0.11054 0.11054 0.000001000.00000 127 D48 0.11564 0.11564 0.000001000.00000 128 D49 0.10633 0.10633 0.000001000.00000 129 D50 -0.08115 -0.08115 0.000001000.00000 130 D51 -0.08761 -0.08761 0.000001000.00000 131 D52 -0.07833 -0.07833 0.000001000.00000 132 D53 -0.07046 -0.07046 0.000001000.00000 133 D54 -0.06161 -0.06161 0.000001000.00000 134 D55 -0.05937 -0.05937 0.000001000.00000 135 D56 -0.07451 -0.07451 0.000001000.00000 136 D57 -0.06566 -0.06566 0.000001000.00000 137 D58 -0.06342 -0.06342 0.000001000.00000 138 D59 -0.07128 -0.07128 0.000001000.00000 139 D60 -0.06244 -0.06244 0.000001000.00000 140 D61 -0.06019 -0.06019 0.000001000.00000 141 D62 0.06914 0.06914 0.000001000.00000 142 D63 0.19798 0.19798 0.000001000.00000 143 D64 0.03528 0.03528 0.000001000.00000 144 D65 0.07658 0.07658 0.000001000.00000 145 D66 0.20542 0.20542 0.000001000.00000 146 D67 0.04272 0.04272 0.000001000.00000 147 D68 0.07918 0.07918 0.000001000.00000 148 D69 0.20803 0.20803 0.000001000.00000 149 D70 0.04532 0.04532 0.000001000.00000 150 D71 0.00061 0.00061 0.000001000.00000 151 D72 0.03199 0.03199 0.000001000.00000 152 D73 -0.12332 -0.12332 0.000001000.00000 153 D74 0.01400 0.01400 0.000001000.00000 154 D75 0.04537 0.04537 0.000001000.00000 155 D76 -0.10993 -0.10993 0.000001000.00000 156 D77 0.00125 0.00125 0.000001000.00000 157 D78 0.03263 0.03263 0.000001000.00000 158 D79 -0.12268 -0.12268 0.000001000.00000 159 D80 0.03054 0.03054 0.000001000.00000 160 D81 0.03513 0.03513 0.000001000.00000 161 D82 0.15988 0.15988 0.000001000.00000 162 D83 0.16447 0.16447 0.000001000.00000 163 D84 -0.01915 -0.01915 0.000001000.00000 164 D85 -0.01455 -0.01455 0.000001000.00000 165 D86 -0.02838 -0.02838 0.000001000.00000 166 D87 -0.01488 -0.01488 0.000001000.00000 167 D88 -0.02256 -0.02256 0.000001000.00000 168 D89 -0.00906 -0.00906 0.000001000.00000 169 D90 -0.02652 -0.02652 0.000001000.00000 170 D91 -0.17600 -0.17600 0.000001000.00000 171 D92 0.00066 0.00066 0.000001000.00000 172 D93 -0.01503 -0.01503 0.000001000.00000 173 D94 -0.16451 -0.16451 0.000001000.00000 174 D95 0.01215 0.01215 0.000001000.00000 RFO step: Lambda0=1.202850215D-01 Lambda=-2.49836176D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.02848378 RMS(Int)= 0.00223076 Iteration 2 RMS(Cart)= 0.00216439 RMS(Int)= 0.00083834 Iteration 3 RMS(Cart)= 0.00001234 RMS(Int)= 0.00083828 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00083828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68649 -0.00563 0.00000 -0.01068 -0.01164 2.67484 R2 2.67204 0.01479 0.00000 0.00573 0.00566 2.67770 R3 2.30181 0.00660 0.00000 -0.00036 -0.00036 2.30145 R4 2.85653 -0.00400 0.00000 -0.00091 -0.00149 2.85504 R5 2.08930 -0.00066 0.00000 -0.00094 -0.00094 2.08836 R6 2.75174 0.01907 0.00000 -0.01873 -0.01871 2.73303 R7 3.47823 0.05232 0.00000 0.00105 -0.00006 3.47818 R8 2.08329 0.00144 0.00000 -0.00884 -0.00884 2.07445 R9 2.89004 -0.00618 0.00000 -0.02107 -0.02282 2.86722 R10 3.45855 0.03928 0.00000 0.14125 0.14150 3.60005 R11 2.30260 0.01161 0.00000 0.00059 0.00059 2.30319 R12 2.96189 0.08835 0.00000 -0.21528 -0.21454 2.74735 R13 2.04418 0.04736 0.00000 0.02229 0.02441 2.06859 R14 2.11712 0.00471 0.00000 -0.00108 -0.00108 2.11605 R15 2.81524 0.01321 0.00000 0.01034 0.01099 2.82623 R16 2.82389 0.00759 0.00000 -0.00999 -0.00900 2.81489 R17 2.12417 0.00081 0.00000 0.00304 0.00304 2.12721 R18 2.12042 0.00202 0.00000 -0.00056 -0.00056 2.11986 R19 2.80282 0.02787 0.00000 0.00867 0.00903 2.81185 R20 2.09363 -0.00042 0.00000 -0.00211 -0.00211 2.09153 R21 2.68833 0.03667 0.00000 -0.00525 -0.00526 2.68308 R22 2.07283 0.00045 0.00000 0.00081 0.00081 2.07364 R23 2.63775 -0.04651 0.00000 -0.00335 -0.00329 2.63446 R24 2.07391 0.00027 0.00000 0.00203 0.00203 2.07594 R25 2.68823 0.03334 0.00000 -0.01907 -0.01899 2.66924 R26 2.09170 -0.00139 0.00000 -0.00505 -0.00505 2.08665 A1 1.90322 -0.00076 0.00000 -0.00764 -0.00753 1.89569 A2 2.01842 -0.00269 0.00000 0.00698 0.00703 2.02544 A3 1.91977 0.00280 0.00000 -0.00025 -0.00083 1.91894 A4 2.33713 0.00069 0.00000 -0.00277 -0.00276 2.33437 A5 2.14691 -0.00334 0.00000 -0.00323 -0.00347 2.14345 A6 1.84085 0.00094 0.00000 0.00201 0.00253 1.84338 A7 1.69504 0.02683 0.00000 -0.00369 -0.00450 1.69054 A8 2.24475 -0.00659 0.00000 0.00021 0.00001 2.24476 A9 1.40123 0.01361 0.00000 0.00217 0.00233 1.40356 A10 1.94788 -0.01439 0.00000 0.00330 0.00350 1.95138 A11 2.23672 -0.00216 0.00000 0.01978 0.01829 2.25501 A12 1.86928 -0.00451 0.00000 0.00140 0.00077 1.87005 A13 1.91301 -0.00505 0.00000 -0.00985 -0.01049 1.90252 A14 2.13470 0.00111 0.00000 0.00242 0.00122 2.13591 A15 1.40469 0.00796 0.00000 -0.04201 -0.04056 1.36413 A16 1.69654 0.01568 0.00000 -0.02060 -0.02097 1.67557 A17 1.89089 0.00180 0.00000 0.00493 0.00528 1.89617 A18 2.03877 0.00419 0.00000 0.00092 0.00007 2.03883 A19 1.29747 0.02579 0.00000 -0.01456 -0.01199 1.28548 A20 2.34775 -0.00382 0.00000 -0.00074 -0.00138 2.34637 A21 1.58387 -0.00068 0.00000 0.00393 0.00253 1.58640 A22 1.67569 -0.00143 0.00000 0.04608 0.04542 1.72111 A23 1.90072 0.00554 0.00000 -0.00567 -0.00724 1.89348 A24 1.83778 -0.00202 0.00000 -0.01168 -0.00896 1.82882 A25 1.89404 -0.00642 0.00000 -0.00673 -0.00760 1.88644 A26 1.92110 0.00423 0.00000 0.01565 0.01553 1.93663 A27 1.88399 0.00336 0.00000 0.01880 0.02007 1.90406 A28 2.02313 -0.00438 0.00000 -0.01168 -0.01359 2.00955 A29 2.20438 -0.00913 0.00000 0.08546 0.08625 2.29064 A30 1.87798 0.00183 0.00000 -0.00067 -0.00069 1.87729 A31 1.90327 0.00832 0.00000 0.01163 0.01168 1.91496 A32 1.96455 -0.01115 0.00000 0.00019 0.00014 1.96468 A33 1.90014 -0.00691 0.00000 -0.00494 -0.00497 1.89517 A34 1.89559 0.00440 0.00000 -0.00294 -0.00259 1.89300 A35 1.92091 0.00338 0.00000 -0.00352 -0.00388 1.91704 A36 1.71362 0.01755 0.00000 -0.00397 -0.00391 1.70971 A37 1.92381 -0.01151 0.00000 -0.01684 -0.01712 1.90669 A38 1.53701 0.01344 0.00000 -0.00173 -0.00147 1.53553 A39 1.92601 0.00065 0.00000 0.01753 0.01785 1.94386 A40 2.09630 -0.00674 0.00000 0.00121 0.00066 2.09696 A41 2.14538 -0.00407 0.00000 -0.00787 -0.00797 2.13741 A42 2.10328 -0.00032 0.00000 0.00226 0.00232 2.10560 A43 2.05892 0.00130 0.00000 0.00290 0.00244 2.06135 A44 2.11948 -0.00131 0.00000 -0.00668 -0.00662 2.11286 A45 2.10777 0.00008 0.00000 -0.00785 -0.00774 2.10002 A46 2.07015 -0.00050 0.00000 0.00822 0.00815 2.07831 A47 2.10054 0.00000 0.00000 -0.00008 -0.00008 2.10046 A48 1.56431 0.01886 0.00000 -0.04830 -0.04792 1.51639 A49 1.59414 0.01145 0.00000 -0.03561 -0.03528 1.55886 A50 1.91546 -0.01198 0.00000 -0.00218 -0.00127 1.91419 A51 2.10534 0.00171 0.00000 0.02845 0.02639 2.13174 A52 1.97813 -0.00479 0.00000 0.01238 0.01103 1.98915 A53 2.12560 -0.00405 0.00000 -0.00401 -0.00537 2.12023 D1 -3.06168 -0.00333 0.00000 -0.02513 -0.02540 -3.08708 D2 -0.03562 0.00255 0.00000 0.00347 0.00314 -0.03248 D3 0.03749 -0.00830 0.00000 -0.01457 -0.01426 0.02323 D4 3.08053 0.00984 0.00000 0.02870 0.02901 3.10953 D5 1.52958 -0.00046 0.00000 -0.01693 -0.01744 1.51214 D6 2.84929 -0.02318 0.00000 0.00704 0.00749 2.85678 D7 0.01872 0.00461 0.00000 0.00984 0.01003 0.02876 D8 -1.98507 0.01005 0.00000 0.00711 0.00725 -1.97782 D9 -0.43704 -0.01608 0.00000 0.04384 0.04396 -0.39308 D10 3.01558 0.01172 0.00000 0.04665 0.04651 3.06209 D11 1.01179 0.01716 0.00000 0.04392 0.04372 1.05551 D12 2.83742 -0.02865 0.00000 0.06504 0.06556 2.90298 D13 0.00404 -0.00921 0.00000 -0.01783 -0.01788 -0.01384 D14 -1.81829 -0.02297 0.00000 0.00901 0.00976 -1.80853 D15 0.03049 0.00034 0.00000 0.06886 0.06910 0.09959 D16 -2.80289 0.01979 0.00000 -0.01400 -0.01434 -2.81723 D17 1.65797 0.00602 0.00000 0.01283 0.01330 1.67127 D18 -1.62443 -0.00311 0.00000 0.06306 0.06299 -1.56144 D19 1.82538 0.01633 0.00000 -0.01981 -0.02045 1.80493 D20 0.00305 0.00257 0.00000 0.00703 0.00719 0.01024 D21 0.86972 0.00640 0.00000 -0.00490 -0.00442 0.86530 D22 -1.14274 0.00116 0.00000 -0.01698 -0.01681 -1.15955 D23 2.96670 0.00233 0.00000 -0.00411 -0.00413 2.96257 D24 3.00575 0.00023 0.00000 -0.00765 -0.00730 2.99845 D25 0.99329 -0.00501 0.00000 -0.01972 -0.01969 0.97360 D26 -1.18046 -0.00384 0.00000 -0.00686 -0.00701 -1.18747 D27 -1.04654 -0.00318 0.00000 -0.00632 -0.00609 -1.05262 D28 -3.05899 -0.00841 0.00000 -0.01840 -0.01848 -3.07747 D29 1.05044 -0.00724 0.00000 -0.00553 -0.00580 1.04465 D30 -0.02551 0.01125 0.00000 0.02061 0.02049 -0.00501 D31 -3.04363 -0.01225 0.00000 -0.03384 -0.03385 -3.07747 D32 -1.31244 -0.01562 0.00000 0.03507 0.03276 -1.27968 D33 -2.88097 0.02993 0.00000 -0.06009 -0.05967 -2.94063 D34 0.38410 0.00643 0.00000 -0.11454 -0.11401 0.27009 D35 2.11529 0.00306 0.00000 -0.04563 -0.04740 2.06788 D36 1.94894 0.01068 0.00000 0.00234 0.00139 1.95034 D37 -1.06918 -0.01282 0.00000 -0.05211 -0.05295 -1.12213 D38 1.07627 0.00228 0.00000 0.01542 0.01607 1.09234 D39 -1.02907 0.00006 0.00000 -0.01169 -0.01207 -1.04114 D40 3.07896 0.00263 0.00000 0.00942 0.00950 3.08846 D41 -2.98605 0.00223 0.00000 0.02241 0.02311 -2.96295 D42 1.19179 0.00001 0.00000 -0.00469 -0.00503 1.18676 D43 -0.98336 0.00258 0.00000 0.01642 0.01653 -0.96683 D44 -0.86247 0.00184 0.00000 0.02543 0.02671 -0.83576 D45 -2.96781 -0.00038 0.00000 -0.00168 -0.00143 -2.96924 D46 1.14023 0.00219 0.00000 0.01944 0.02013 1.16036 D47 -2.23903 0.01020 0.00000 -0.08968 -0.09089 -2.32992 D48 -0.33918 0.01016 0.00000 -0.08450 -0.08513 -0.42431 D49 2.01605 0.00601 0.00000 -0.07892 -0.07927 1.93678 D50 -2.37823 -0.00164 0.00000 0.05388 0.05601 -2.32221 D51 1.84518 -0.00822 0.00000 0.04466 0.04622 1.89140 D52 -0.33151 0.00185 0.00000 0.06942 0.07170 -0.25981 D53 0.32287 0.01084 0.00000 0.08751 0.08711 0.40998 D54 2.38125 0.00816 0.00000 0.08757 0.08717 2.46842 D55 -1.76497 0.01088 0.00000 0.09149 0.09068 -1.67429 D56 -1.72313 0.00334 0.00000 0.09286 0.09296 -1.63017 D57 0.33526 0.00067 0.00000 0.09292 0.09302 0.42828 D58 2.47222 0.00339 0.00000 0.09683 0.09653 2.56875 D59 2.41616 -0.00133 0.00000 0.06367 0.06355 2.47971 D60 -1.80864 -0.00400 0.00000 0.06373 0.06361 -1.74504 D61 0.32832 -0.00128 0.00000 0.06765 0.06712 0.39544 D62 0.69737 -0.01432 0.00000 -0.06910 -0.06576 0.63161 D63 2.29146 0.01017 0.00000 -0.13888 -0.13741 2.15405 D64 -1.24727 -0.00904 0.00000 -0.04644 -0.04394 -1.29121 D65 2.75476 -0.00938 0.00000 -0.06914 -0.06753 2.68724 D66 -1.93434 0.01511 0.00000 -0.13892 -0.13917 -2.07351 D67 0.81012 -0.00411 0.00000 -0.04649 -0.04570 0.76441 D68 -1.36513 -0.00423 0.00000 -0.04171 -0.04056 -1.40568 D69 0.22896 0.02026 0.00000 -0.11148 -0.11220 0.11676 D70 2.97341 0.00105 0.00000 -0.01905 -0.01873 2.95468 D71 0.90961 0.00344 0.00000 -0.00769 -0.00739 0.90222 D72 2.92035 -0.00083 0.00000 -0.02256 -0.02255 2.89780 D73 -0.70514 -0.02142 0.00000 -0.00354 -0.00349 -0.70863 D74 -1.16798 0.00511 0.00000 -0.00502 -0.00491 -1.17290 D75 0.84275 0.00085 0.00000 -0.01989 -0.02007 0.82269 D76 -2.78273 -0.01974 0.00000 -0.00087 -0.00101 -2.78374 D77 3.03661 0.00886 0.00000 0.00484 0.00492 3.04152 D78 -1.23584 0.00459 0.00000 -0.01002 -0.01024 -1.24608 D79 1.42186 -0.01600 0.00000 0.00899 0.00882 1.43068 D80 1.85908 -0.00914 0.00000 -0.04598 -0.04607 1.81301 D81 -1.22446 -0.00280 0.00000 -0.01632 -0.01687 -1.24133 D82 -2.70777 0.01864 0.00000 -0.05153 -0.05142 -2.75919 D83 0.49188 0.02497 0.00000 -0.02186 -0.02221 0.46966 D84 -0.11259 -0.00344 0.00000 -0.02247 -0.02256 -0.13515 D85 3.08706 0.00289 0.00000 0.00720 0.00664 3.09370 D86 -3.12916 -0.00738 0.00000 -0.02001 -0.01920 3.13482 D87 0.11637 -0.00276 0.00000 -0.02322 -0.02285 0.09352 D88 0.07105 -0.00102 0.00000 0.00963 0.00981 0.08086 D89 -2.96660 0.00360 0.00000 0.00642 0.00617 -2.96044 D90 1.09883 0.00514 0.00000 0.01106 0.01075 1.10958 D91 -0.47825 -0.02361 0.00000 0.08753 0.08883 -0.38943 D92 3.09437 -0.00275 0.00000 -0.01742 -0.01606 3.07831 D93 -1.93927 0.00974 0.00000 0.00834 0.00758 -1.93169 D94 2.76683 -0.01902 0.00000 0.08481 0.08565 2.85249 D95 0.05627 0.00185 0.00000 -0.02014 -0.01923 0.03704 Item Value Threshold Converged? Maximum Force 0.088351 0.000450 NO RMS Force 0.014358 0.000300 NO Maximum Displacement 0.163941 0.001800 NO RMS Displacement 0.029264 0.001200 NO Predicted change in Energy= 2.808382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.175184 -1.208107 1.212476 2 6 0 -2.519473 0.143739 0.972640 3 8 0 -3.038656 0.736279 1.901382 4 6 0 -2.030368 0.565673 -0.393130 5 1 0 -2.398454 1.471946 -0.907383 6 6 0 -1.415242 -0.610749 -0.966992 7 1 0 -1.117210 -0.800957 -2.006252 8 6 0 -1.522316 -1.719284 0.063437 9 8 0 -1.127921 -2.871023 0.121848 10 6 0 0.319121 -0.408011 0.611094 11 1 0 -0.491223 -1.094612 0.876008 12 1 0 1.264366 -0.773853 1.087057 13 6 0 -0.093967 0.909600 1.185557 14 1 0 -0.812187 0.702934 2.027329 15 1 0 0.803025 1.438586 1.602656 16 6 0 -0.774577 1.779212 0.188266 17 1 0 -1.287688 2.629054 0.677621 18 6 0 -0.293941 1.845205 -1.146101 19 1 0 -0.529065 2.707103 -1.783260 20 6 0 0.390551 0.741550 -1.652976 21 1 0 0.772568 0.750925 -2.682911 22 6 0 0.478787 -0.430583 -0.869729 23 1 0 0.959673 -1.346804 -1.255158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.415466 0.000000 3 O 2.236250 1.217874 0.000000 4 C 2.396922 1.510820 2.512078 0.000000 5 H 3.424374 2.305052 2.973252 1.105113 0.000000 6 C 2.384204 2.356003 3.560552 1.446259 2.303883 7 H 3.412520 3.425287 4.617863 2.302976 2.831110 8 C 1.416979 2.300397 3.421567 2.384868 3.448776 9 O 2.247557 3.427689 4.453120 3.590332 4.640576 10 C 2.687632 2.914233 3.774773 2.734341 3.636650 11 H 1.720992 2.378370 3.300450 2.595423 3.661315 12 H 3.469122 3.895189 4.632453 3.852343 4.736840 13 C 2.969322 2.552442 3.035398 2.521941 3.163431 14 H 2.484718 2.083241 2.230278 2.713194 3.423471 15 H 4.003368 3.621125 3.916757 3.573969 4.068277 16 C 3.454675 2.516878 3.024654 1.840573 1.982886 17 H 3.974610 2.789467 2.854134 2.440414 2.254981 18 C 4.292397 3.512413 4.248568 2.284589 2.150648 19 H 5.197403 4.257645 4.874298 2.961772 2.405699 20 C 4.312189 3.964779 4.938922 2.734775 2.977908 21 H 5.263182 4.956739 5.961660 3.624068 3.705099 22 C 3.461745 3.565631 4.627421 2.741446 3.449572 23 H 3.991965 4.391954 5.503601 3.652534 4.398104 6 7 8 9 10 6 C 0.000000 7 H 1.097754 0.000000 8 C 1.517267 2.300228 0.000000 9 O 2.525265 2.968855 1.218794 0.000000 10 C 2.353609 3.011305 2.325995 2.898227 0.000000 11 H 2.117684 2.964038 1.453836 2.032186 1.094650 12 H 3.380240 3.903998 3.115643 3.324573 1.119763 13 C 2.947999 3.763068 3.195366 4.061237 1.495575 14 H 3.324966 4.315612 3.198171 4.062477 2.125977 15 H 3.965297 4.661231 4.212903 4.949149 2.151111 16 C 2.730748 3.404494 3.579689 4.664113 2.481714 17 H 3.635567 4.358579 4.397763 5.530393 3.436571 18 C 2.705755 2.901690 3.959479 4.954394 2.922423 19 H 3.529836 3.564003 4.897932 5.924824 4.019487 20 C 2.358003 2.185744 3.558207 4.301911 2.540198 21 H 3.095973 2.537216 4.348661 4.959540 3.521252 22 C 1.905063 1.994008 2.556552 3.085528 1.489577 23 H 2.503006 2.274980 2.835084 2.928727 2.185072 11 12 13 14 15 11 H 0.000000 12 H 1.797087 0.000000 13 C 2.066518 2.165360 0.000000 14 H 2.158640 2.716079 1.125669 0.000000 15 H 2.936016 2.318095 1.121781 1.824949 0.000000 16 C 2.968525 3.388695 1.487968 2.131183 2.146009 17 H 3.813056 4.273218 2.153948 2.399531 2.577593 18 C 3.573565 3.778198 2.520313 3.412333 2.987363 19 H 4.639630 4.855117 3.497742 4.314792 3.853313 20 C 3.247272 3.250812 2.884487 3.872042 3.354867 21 H 4.203461 4.096276 3.967507 4.969921 4.340495 22 C 2.104626 2.136347 2.519590 3.368147 3.116346 23 H 2.590477 2.430449 3.486919 4.256247 3.993750 16 17 18 19 20 16 C 0.000000 17 H 1.106789 0.000000 18 C 1.419824 2.219890 0.000000 19 H 2.192754 2.576340 1.097325 0.000000 20 C 2.413387 3.436689 1.394097 2.173951 0.000000 21 H 3.419750 4.366371 2.167182 2.516000 1.098541 22 C 2.751993 3.856954 2.419235 3.419850 1.412500 23 H 3.855266 4.959204 3.431087 4.350792 2.200768 21 22 23 21 H 0.000000 22 C 2.184010 0.000000 23 H 2.544396 1.104205 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -1.949845 0.114034 0.057851 2 6 0 -1.157139 1.204896 -0.372476 3 8 0 -1.549132 2.311517 -0.048515 4 6 0 0.091772 0.697134 -1.054367 5 1 0 0.725486 1.335826 -1.696048 6 6 0 -0.017327 -0.744960 -1.043027 7 1 0 0.562728 -1.489108 -1.604136 8 6 0 -1.316534 -1.089732 -0.339256 9 8 0 -1.859455 -2.130625 -0.011786 10 6 0 0.297427 -0.696860 1.288944 11 1 0 -0.741852 -0.729965 0.946803 12 1 0 0.359969 -1.206000 2.284300 13 6 0 0.612315 0.759963 1.412468 14 1 0 -0.361557 1.307460 1.550133 15 1 0 1.251222 0.933649 2.318019 16 6 0 1.290852 1.301990 0.204229 17 1 0 1.292087 2.408779 0.204656 18 6 0 2.290592 0.539000 -0.454758 19 1 0 3.034760 1.027512 -1.096392 20 6 0 2.233567 -0.849855 -0.348297 21 1 0 2.984878 -1.475782 -0.848836 22 6 0 1.131712 -1.443496 0.306426 23 1 0 1.016320 -2.540259 0.361791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2716672 1.0541120 0.7476920 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 486.1904715559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.003558 0.001797 -0.017524 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.706538207251E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0015 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 -0.052881354 0.001421230 0.003768774 2 6 -0.017441672 -0.013557460 -0.020130005 3 8 -0.010347077 0.001081617 0.003738960 4 6 -0.006341581 0.026287396 0.040895283 5 1 -0.037475241 -0.021955741 -0.011459291 6 6 0.018243159 -0.032406864 -0.017287431 7 1 -0.040768128 -0.011725891 -0.011586413 8 6 -0.059137425 -0.011440547 -0.041511270 9 8 -0.009210076 -0.021540511 -0.006918938 10 6 0.085154072 0.029537181 0.015515884 11 1 0.065755216 -0.002655861 0.044038524 12 1 0.002602753 0.000229880 0.003638008 13 6 0.025712014 0.018591647 0.012803384 14 1 0.010734955 0.006038566 0.010363750 15 1 -0.000002392 0.002045981 0.001957001 16 6 -0.020912616 -0.029959546 0.002851248 17 1 -0.001598214 0.002943492 -0.006531941 18 6 0.064684690 -0.001251887 -0.032805260 19 1 0.001837603 0.001487782 0.000521196 20 6 0.014773554 0.062744381 -0.001717191 21 1 -0.000040469 -0.000905461 -0.000269468 22 6 -0.033460630 -0.006613088 0.013218993 23 1 0.000118860 0.001603704 -0.003093796 ------------------------------------------------------------------- Cartesian Forces: Max 0.085154072 RMS 0.025842195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112543352 RMS 0.015920988 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 --- -0.00575 0.00476 0.01051 0.01102 0.01255 Eigenvalues --- 0.01529 0.01853 0.01953 0.02208 0.02508 Eigenvalues --- 0.02556 0.02903 0.03285 0.03412 0.03696 Eigenvalues --- 0.03843 0.04027 0.04203 0.04505 0.04750 Eigenvalues --- 0.04819 0.05014 0.05346 0.05787 0.06725 Eigenvalues --- 0.08115 0.08341 0.09123 0.09438 0.10235 Eigenvalues --- 0.10639 0.10925 0.11088 0.12186 0.13486 Eigenvalues --- 0.14762 0.16529 0.17265 0.20041 0.22751 Eigenvalues --- 0.24386 0.30034 0.31314 0.32072 0.32681 Eigenvalues --- 0.33320 0.34057 0.34539 0.34769 0.34791 Eigenvalues --- 0.35715 0.36527 0.36874 0.37862 0.40982 Eigenvalues --- 0.42655 0.45196 0.49127 0.51478 0.55030 Eigenvalues --- 0.65343 1.17760 1.187111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D15 R10 D17 D18 1 0.38693 -0.33068 -0.30159 -0.18229 -0.18098 D34 D58 D16 D63 D73 1 0.14539 -0.14524 -0.14175 0.14087 0.13963 QST in optimization variable space. Eigenvectors 1 and 18 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00207 0.00207 0.11645 0.04203 2 R2 0.00354 0.00354 0.00006 0.00476 3 R3 0.00114 0.00114 -0.00044 0.01051 4 R4 0.00760 0.00760 -0.00339 0.01102 5 R5 0.01139 0.01139 -0.00036 0.01255 6 R6 0.07403 0.07403 -0.00232 0.01529 7 R7 -0.20687 -0.20687 -0.00014 0.01853 8 R8 0.00775 0.00775 0.00055 0.01953 9 R9 0.00755 0.00755 0.00089 0.02208 10 R10 -0.11668 -0.11668 -0.00328 0.02508 11 R11 0.00159 0.00159 0.00392 0.02556 12 R12 0.51628 0.51628 -0.00190 0.02903 13 R13 -0.01385 -0.01385 0.00242 0.03285 14 R14 -0.00240 -0.00240 0.00468 0.03412 15 R15 -0.00971 -0.00971 0.00349 0.03696 16 R16 0.01296 0.01296 -0.00461 0.03843 17 R17 0.00072 0.00072 -0.00133 0.04027 18 R18 -0.00306 -0.00306 -0.00212 -0.00575 19 R19 0.01196 0.01196 -0.01216 0.04505 20 R20 0.00566 0.00566 -0.00469 0.04750 21 R21 0.06014 0.06014 -0.00043 0.04819 22 R22 -0.00210 -0.00210 0.00197 0.05014 23 R23 -0.04268 -0.04268 0.00104 0.05346 24 R24 -0.00150 -0.00150 -0.00887 0.05787 25 R25 0.05581 0.05581 0.00768 0.06725 26 R26 0.00438 0.00438 -0.00320 0.08115 27 A1 0.00918 0.00918 0.00691 0.08341 28 A2 -0.00598 -0.00598 0.00471 0.09123 29 A3 0.00981 0.00981 0.00416 0.09438 30 A4 -0.00603 -0.00603 0.01513 0.10235 31 A5 -0.00593 -0.00593 0.02417 0.10639 32 A6 -0.01617 -0.01617 -0.00476 0.10925 33 A7 0.06345 0.06345 -0.00198 0.11088 34 A8 -0.03086 -0.03086 -0.01065 0.12186 35 A9 0.08225 0.08225 -0.00781 0.13486 36 A10 0.00435 0.00435 -0.00315 0.14762 37 A11 -0.02127 -0.02127 0.00269 0.16529 38 A12 -0.00549 -0.00549 0.02894 0.17265 39 A13 -0.01466 -0.01466 0.01594 0.20041 40 A14 -0.00147 -0.00147 0.02724 0.22751 41 A15 0.07705 0.07705 0.00470 0.24386 42 A16 0.05742 0.05742 0.01123 0.30034 43 A17 0.00243 0.00243 -0.01096 0.31314 44 A18 -0.00242 -0.00242 -0.00031 0.32072 45 A19 0.04591 0.04591 0.00832 0.32681 46 A20 -0.00093 -0.00093 -0.01369 0.33320 47 A21 -0.02141 -0.02141 -0.01001 0.34057 48 A22 -0.02577 -0.02577 0.00038 0.34539 49 A23 0.00739 0.00739 0.00054 0.34769 50 A24 -0.02071 -0.02071 -0.00288 0.34791 51 A25 0.00706 0.00706 -0.00148 0.35715 52 A26 0.01377 0.01377 -0.00320 0.36527 53 A27 -0.00172 -0.00172 0.00180 0.36874 54 A28 -0.00567 -0.00567 -0.02234 0.37862 55 A29 -0.13094 -0.13094 0.01675 0.40982 56 A30 -0.00664 -0.00664 0.01126 0.42655 57 A31 0.00569 0.00569 0.00379 0.45196 58 A32 -0.01576 -0.01576 0.00322 0.49127 59 A33 0.00983 0.00983 -0.04402 0.51478 60 A34 -0.00301 -0.00301 -0.00020 0.55030 61 A35 0.01030 0.01030 0.02394 0.65343 62 A36 0.09162 0.09162 0.00533 1.17760 63 A37 -0.00126 -0.00126 0.01120 1.18711 64 A38 0.08085 0.08085 0.000001000.00000 65 A39 -0.02946 -0.02946 0.000001000.00000 66 A40 -0.04161 -0.04161 0.000001000.00000 67 A41 -0.01271 -0.01271 0.000001000.00000 68 A42 -0.00906 -0.00906 0.000001000.00000 69 A43 -0.02012 -0.02012 0.000001000.00000 70 A44 0.02760 0.02760 0.000001000.00000 71 A45 0.02389 0.02389 0.000001000.00000 72 A46 -0.01566 -0.01566 0.000001000.00000 73 A47 -0.01030 -0.01030 0.000001000.00000 74 A48 0.09989 0.09989 0.000001000.00000 75 A49 0.05762 0.05762 0.000001000.00000 76 A50 -0.01376 -0.01376 0.000001000.00000 77 A51 -0.02417 -0.02417 0.000001000.00000 78 A52 -0.01128 -0.01128 0.000001000.00000 79 A53 -0.01038 -0.01038 0.000001000.00000 80 D1 0.01446 0.01446 0.000001000.00000 81 D2 -0.00737 -0.00737 0.000001000.00000 82 D3 0.00485 0.00485 0.000001000.00000 83 D4 -0.00914 -0.00914 0.000001000.00000 84 D5 -0.00291 -0.00291 0.000001000.00000 85 D6 -0.15515 -0.15515 0.000001000.00000 86 D7 0.00633 0.00633 0.000001000.00000 87 D8 -0.01719 -0.01719 0.000001000.00000 88 D9 -0.18204 -0.18204 0.000001000.00000 89 D10 -0.02056 -0.02056 0.000001000.00000 90 D11 -0.04409 -0.04409 0.000001000.00000 91 D12 -0.14355 -0.14355 0.000001000.00000 92 D13 -0.00321 -0.00321 0.000001000.00000 93 D14 -0.05993 -0.05993 0.000001000.00000 94 D15 0.02428 0.02428 0.000001000.00000 95 D16 0.16461 0.16461 0.000001000.00000 96 D17 0.10790 0.10790 0.000001000.00000 97 D18 -0.07700 -0.07700 0.000001000.00000 98 D19 0.06334 0.06334 0.000001000.00000 99 D20 0.00663 0.00663 0.000001000.00000 100 D21 0.02631 0.02631 0.000001000.00000 101 D22 0.01753 0.01753 0.000001000.00000 102 D23 -0.00061 -0.00061 0.000001000.00000 103 D24 0.01540 0.01540 0.000001000.00000 104 D25 0.00661 0.00661 0.000001000.00000 105 D26 -0.01153 -0.01153 0.000001000.00000 106 D27 0.01334 0.01334 0.000001000.00000 107 D28 0.00455 0.00455 0.000001000.00000 108 D29 -0.01359 -0.01359 0.000001000.00000 109 D30 -0.00070 -0.00070 0.000001000.00000 110 D31 0.01682 0.01682 0.000001000.00000 111 D32 -0.04166 -0.04166 0.000001000.00000 112 D33 0.13096 0.13096 0.000001000.00000 113 D34 0.14849 0.14849 0.000001000.00000 114 D35 0.09001 0.09001 0.000001000.00000 115 D36 0.00381 0.00381 0.000001000.00000 116 D37 0.02134 0.02134 0.000001000.00000 117 D38 -0.03062 -0.03062 0.000001000.00000 118 D39 0.00260 0.00260 0.000001000.00000 119 D40 -0.00731 -0.00731 0.000001000.00000 120 D41 -0.03207 -0.03207 0.000001000.00000 121 D42 0.00115 0.00115 0.000001000.00000 122 D43 -0.00876 -0.00876 0.000001000.00000 123 D44 -0.04450 -0.04450 0.000001000.00000 124 D45 -0.01128 -0.01128 0.000001000.00000 125 D46 -0.02119 -0.02119 0.000001000.00000 126 D47 0.10305 0.10305 0.000001000.00000 127 D48 0.10819 0.10819 0.000001000.00000 128 D49 0.09778 0.09778 0.000001000.00000 129 D50 -0.07973 -0.07973 0.000001000.00000 130 D51 -0.08840 -0.08840 0.000001000.00000 131 D52 -0.07380 -0.07380 0.000001000.00000 132 D53 -0.05175 -0.05175 0.000001000.00000 133 D54 -0.04070 -0.04070 0.000001000.00000 134 D55 -0.03425 -0.03425 0.000001000.00000 135 D56 -0.05554 -0.05554 0.000001000.00000 136 D57 -0.04448 -0.04448 0.000001000.00000 137 D58 -0.03804 -0.03804 0.000001000.00000 138 D59 -0.06021 -0.06021 0.000001000.00000 139 D60 -0.04916 -0.04916 0.000001000.00000 140 D61 -0.04272 -0.04272 0.000001000.00000 141 D62 0.04974 0.04974 0.000001000.00000 142 D63 0.18311 0.18311 0.000001000.00000 143 D64 0.02075 0.02075 0.000001000.00000 144 D65 0.06160 0.06160 0.000001000.00000 145 D66 0.19496 0.19496 0.000001000.00000 146 D67 0.03260 0.03260 0.000001000.00000 147 D68 0.07433 0.07433 0.000001000.00000 148 D69 0.20770 0.20770 0.000001000.00000 149 D70 0.04534 0.04534 0.000001000.00000 150 D71 -0.00809 -0.00809 0.000001000.00000 151 D72 0.02592 0.02592 0.000001000.00000 152 D73 -0.14949 -0.14949 0.000001000.00000 153 D74 0.01178 0.01178 0.000001000.00000 154 D75 0.04578 0.04578 0.000001000.00000 155 D76 -0.12962 -0.12962 0.000001000.00000 156 D77 -0.00425 -0.00425 0.000001000.00000 157 D78 0.02975 0.02975 0.000001000.00000 158 D79 -0.14565 -0.14565 0.000001000.00000 159 D80 0.01393 0.01393 0.000001000.00000 160 D81 0.03302 0.03302 0.000001000.00000 161 D82 0.16506 0.16506 0.000001000.00000 162 D83 0.18415 0.18415 0.000001000.00000 163 D84 -0.03603 -0.03603 0.000001000.00000 164 D85 -0.01694 -0.01694 0.000001000.00000 165 D86 -0.04466 -0.04466 0.000001000.00000 166 D87 -0.02047 -0.02047 0.000001000.00000 167 D88 -0.02355 -0.02355 0.000001000.00000 168 D89 0.00064 0.00064 0.000001000.00000 169 D90 -0.02828 -0.02828 0.000001000.00000 170 D91 -0.18411 -0.18411 0.000001000.00000 171 D92 -0.00932 -0.00932 0.000001000.00000 172 D93 -0.00610 -0.00610 0.000001000.00000 173 D94 -0.16193 -0.16193 0.000001000.00000 174 D95 0.01286 0.01286 0.000001000.00000 RFO step: Lambda0=1.393447454D-01 Lambda=-3.07050523D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.02624072 RMS(Int)= 0.00141132 Iteration 2 RMS(Cart)= 0.00113723 RMS(Int)= 0.00071983 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00071983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67484 -0.00125 0.00000 -0.00663 -0.00724 2.66761 R2 2.67770 0.02423 0.00000 0.00767 0.00761 2.68531 R3 2.30145 0.00779 0.00000 -0.00018 -0.00018 2.30127 R4 2.85504 0.00069 0.00000 -0.00222 -0.00257 2.85247 R5 2.08836 -0.00019 0.00000 -0.00370 -0.00370 2.08466 R6 2.73303 0.02326 0.00000 -0.03466 -0.03470 2.69833 R7 3.47818 0.06140 0.00000 0.05970 0.05910 3.53728 R8 2.07445 0.00193 0.00000 -0.01156 -0.01156 2.06290 R9 2.86722 0.00326 0.00000 -0.02321 -0.02446 2.84276 R10 3.60005 0.05212 0.00000 0.19994 0.19948 3.79953 R11 2.30319 0.01704 0.00000 0.00080 0.00080 2.30399 R12 2.74735 0.11254 0.00000 -0.15142 -0.15076 2.59659 R13 2.06859 0.04551 0.00000 0.01784 0.01948 2.08806 R14 2.11605 0.00367 0.00000 0.00101 0.00101 2.11706 R15 2.82623 0.01008 0.00000 0.01024 0.01055 2.83678 R16 2.81489 0.00721 0.00000 -0.01340 -0.01238 2.80251 R17 2.12721 -0.00021 0.00000 0.00138 0.00138 2.12858 R18 2.11986 0.00169 0.00000 0.00061 0.00061 2.12047 R19 2.81185 0.02724 0.00000 0.00305 0.00317 2.81502 R20 2.09153 0.00011 0.00000 -0.00215 -0.00215 2.08938 R21 2.68308 0.03453 0.00000 -0.01819 -0.01821 2.66486 R22 2.07364 0.00047 0.00000 0.00093 0.00093 2.07457 R23 2.63446 -0.04059 0.00000 0.00997 0.01017 2.64464 R24 2.07594 0.00023 0.00000 0.00196 0.00196 2.07790 R25 2.66924 0.03110 0.00000 -0.03137 -0.03115 2.63809 R26 2.08665 -0.00020 0.00000 -0.00520 -0.00520 2.08144 A1 1.89569 -0.00156 0.00000 -0.00772 -0.00779 1.88789 A2 2.02544 -0.00353 0.00000 0.00647 0.00650 2.03194 A3 1.91894 0.00445 0.00000 -0.00351 -0.00394 1.91500 A4 2.33437 -0.00040 0.00000 -0.00037 -0.00036 2.33401 A5 2.14345 -0.00518 0.00000 -0.00322 -0.00340 2.14005 A6 1.84338 0.00144 0.00000 0.00405 0.00449 1.84787 A7 1.69054 0.02894 0.00000 -0.00952 -0.01019 1.68035 A8 2.24476 -0.00558 0.00000 0.00269 0.00245 2.24721 A9 1.40356 0.01362 0.00000 -0.00424 -0.00413 1.39943 A10 1.95138 -0.01595 0.00000 0.00238 0.00258 1.95395 A11 2.25501 -0.00100 0.00000 0.01774 0.01566 2.27066 A12 1.87005 -0.00452 0.00000 0.00705 0.00651 1.87656 A13 1.90252 -0.00600 0.00000 -0.01264 -0.01327 1.88925 A14 2.13591 0.00169 0.00000 -0.00389 -0.00622 2.12970 A15 1.36413 0.00687 0.00000 -0.05059 -0.04930 1.31483 A16 1.67557 0.01709 0.00000 -0.02613 -0.02651 1.64906 A17 1.89617 0.00024 0.00000 0.00027 0.00064 1.89681 A18 2.03883 0.00455 0.00000 -0.00045 -0.00099 2.03784 A19 1.28548 0.03106 0.00000 -0.00688 -0.00480 1.28068 A20 2.34637 -0.00347 0.00000 0.00234 0.00187 2.34824 A21 1.58640 -0.00615 0.00000 0.00423 0.00350 1.58990 A22 1.72111 0.00115 0.00000 0.02964 0.02879 1.74989 A23 1.89348 0.00635 0.00000 -0.00902 -0.01018 1.88329 A24 1.82882 -0.00417 0.00000 -0.00784 -0.00624 1.82258 A25 1.88644 -0.00587 0.00000 0.00862 0.00859 1.89504 A26 1.93663 0.00416 0.00000 0.00561 0.00568 1.94231 A27 1.90406 0.00238 0.00000 0.00893 0.00982 1.91387 A28 2.00955 -0.00281 0.00000 -0.00733 -0.00873 2.00082 A29 2.29064 -0.00734 0.00000 0.07016 0.07096 2.36159 A30 1.87729 0.00162 0.00000 0.00280 0.00282 1.88011 A31 1.91496 0.00712 0.00000 0.00551 0.00571 1.92067 A32 1.96468 -0.01054 0.00000 0.00321 0.00283 1.96752 A33 1.89517 -0.00655 0.00000 -0.00513 -0.00521 1.88996 A34 1.89300 0.00481 0.00000 0.00125 0.00164 1.89464 A35 1.91704 0.00345 0.00000 -0.00778 -0.00797 1.90907 A36 1.70971 0.02069 0.00000 -0.01512 -0.01488 1.69483 A37 1.90669 -0.01240 0.00000 -0.01487 -0.01510 1.89159 A38 1.53553 0.01254 0.00000 -0.01187 -0.01160 1.52393 A39 1.94386 0.00039 0.00000 0.01804 0.01810 1.96196 A40 2.09696 -0.00674 0.00000 0.00606 0.00509 2.10205 A41 2.13741 -0.00393 0.00000 -0.00420 -0.00437 2.13304 A42 2.10560 -0.00086 0.00000 0.00321 0.00350 2.10910 A43 2.06135 0.00130 0.00000 0.00608 0.00543 2.06678 A44 2.11286 -0.00087 0.00000 -0.01046 -0.01016 2.10270 A45 2.10002 0.00088 0.00000 -0.01111 -0.01096 2.08907 A46 2.07831 -0.00140 0.00000 0.01036 0.01006 2.08837 A47 2.10046 0.00016 0.00000 0.00199 0.00207 2.10252 A48 1.51639 0.02083 0.00000 -0.05376 -0.05325 1.46314 A49 1.55886 0.01012 0.00000 -0.04440 -0.04385 1.51501 A50 1.91419 -0.01266 0.00000 -0.00736 -0.00685 1.90734 A51 2.13174 0.00242 0.00000 0.02195 0.01834 2.15007 A52 1.98915 -0.00421 0.00000 0.01388 0.01225 2.00140 A53 2.12023 -0.00370 0.00000 -0.00165 -0.00348 2.11675 D1 -3.08708 -0.00170 0.00000 -0.01770 -0.01784 -3.10492 D2 -0.03248 0.00332 0.00000 0.00757 0.00733 -0.02515 D3 0.02323 -0.01020 0.00000 -0.01731 -0.01709 0.00614 D4 3.10953 0.00971 0.00000 0.01571 0.01594 3.12547 D5 1.51214 -0.00580 0.00000 -0.01523 -0.01517 1.49697 D6 2.85678 -0.02305 0.00000 0.01702 0.01738 2.87416 D7 0.02876 0.00516 0.00000 0.00594 0.00611 0.03487 D8 -1.97782 0.01132 0.00000 0.00580 0.00591 -1.97191 D9 -0.39308 -0.01694 0.00000 0.04890 0.04901 -0.34407 D10 3.06209 0.01127 0.00000 0.03783 0.03774 3.09982 D11 1.05551 0.01743 0.00000 0.03768 0.03754 1.09305 D12 2.90298 -0.02974 0.00000 0.08744 0.08816 2.99113 D13 -0.01384 -0.01080 0.00000 -0.01584 -0.01601 -0.02985 D14 -1.80853 -0.02580 0.00000 0.01567 0.01631 -1.79222 D15 0.09959 0.00046 0.00000 0.07691 0.07734 0.17693 D16 -2.81723 0.01940 0.00000 -0.02636 -0.02683 -2.84405 D17 1.67127 0.00440 0.00000 0.00514 0.00549 1.67676 D18 -1.56144 -0.00211 0.00000 0.07942 0.07965 -1.48179 D19 1.80493 0.01683 0.00000 -0.02385 -0.02452 1.78042 D20 0.01024 0.00182 0.00000 0.00765 0.00781 0.01805 D21 0.86530 0.00937 0.00000 -0.00898 -0.00861 0.85669 D22 -1.15955 0.00353 0.00000 -0.01721 -0.01718 -1.17673 D23 2.96257 0.00517 0.00000 -0.00514 -0.00541 2.95716 D24 2.99845 0.00102 0.00000 -0.01122 -0.01086 2.98759 D25 0.97360 -0.00482 0.00000 -0.01945 -0.01943 0.95418 D26 -1.18747 -0.00318 0.00000 -0.00738 -0.00766 -1.19513 D27 -1.05262 -0.00145 0.00000 -0.00966 -0.00951 -1.06213 D28 -3.07747 -0.00729 0.00000 -0.01790 -0.01808 -3.09555 D29 1.04465 -0.00565 0.00000 -0.00582 -0.00631 1.03834 D30 -0.00501 0.01338 0.00000 0.02099 0.02102 0.01600 D31 -3.07747 -0.01192 0.00000 -0.02013 -0.02022 -3.09769 D32 -1.27968 -0.01735 0.00000 0.02683 0.02493 -1.25475 D33 -2.94063 0.03108 0.00000 -0.07692 -0.07619 -3.01682 D34 0.27009 0.00578 0.00000 -0.11804 -0.11742 0.15267 D35 2.06788 0.00036 0.00000 -0.07108 -0.07227 1.99561 D36 1.95034 0.01227 0.00000 -0.00071 -0.00159 1.94875 D37 -1.12213 -0.01303 0.00000 -0.04183 -0.04282 -1.16495 D38 1.09234 0.00003 0.00000 0.01363 0.01401 1.10635 D39 -1.04114 -0.00066 0.00000 -0.01418 -0.01468 -1.05582 D40 3.08846 0.00191 0.00000 0.00790 0.00784 3.09630 D41 -2.96295 0.00084 0.00000 0.01855 0.01901 -2.94394 D42 1.18676 0.00016 0.00000 -0.00926 -0.00968 1.17708 D43 -0.96683 0.00272 0.00000 0.01283 0.01285 -0.95398 D44 -0.83576 -0.00058 0.00000 0.01965 0.02036 -0.81540 D45 -2.96924 -0.00126 0.00000 -0.00815 -0.00833 -2.97757 D46 1.16036 0.00130 0.00000 0.01393 0.01420 1.17456 D47 -2.32992 0.01195 0.00000 -0.07318 -0.07370 -2.40362 D48 -0.42431 0.01142 0.00000 -0.07360 -0.07370 -0.49801 D49 1.93678 0.00664 0.00000 -0.06503 -0.06529 1.87149 D50 -2.32221 -0.00239 0.00000 0.03495 0.03631 -2.28590 D51 1.89140 -0.00809 0.00000 0.03690 0.03782 1.92921 D52 -0.25981 0.00068 0.00000 0.04539 0.04710 -0.21271 D53 0.40998 0.01064 0.00000 0.05953 0.05912 0.46909 D54 2.46842 0.00764 0.00000 0.05802 0.05766 2.52608 D55 -1.67429 0.00993 0.00000 0.05423 0.05351 -1.62078 D56 -1.63017 0.00347 0.00000 0.07182 0.07185 -1.55831 D57 0.42828 0.00047 0.00000 0.07031 0.07040 0.49867 D58 2.56875 0.00276 0.00000 0.06652 0.06625 2.63500 D59 2.47971 -0.00101 0.00000 0.06080 0.06071 2.54042 D60 -1.74504 -0.00401 0.00000 0.05929 0.05926 -1.68578 D61 0.39544 -0.00172 0.00000 0.05550 0.05511 0.45055 D62 0.63161 -0.01445 0.00000 -0.04553 -0.04360 0.58801 D63 2.15405 0.01048 0.00000 -0.13392 -0.13339 2.02066 D64 -1.29121 -0.00954 0.00000 -0.01451 -0.01295 -1.30416 D65 2.68724 -0.00886 0.00000 -0.04651 -0.04540 2.64183 D66 -2.07351 0.01607 0.00000 -0.13490 -0.13520 -2.20871 D67 0.76441 -0.00395 0.00000 -0.01549 -0.01475 0.74966 D68 -1.40568 -0.00346 0.00000 -0.03720 -0.03638 -1.44206 D69 0.11676 0.02147 0.00000 -0.12559 -0.12618 -0.00942 D70 2.95468 0.00145 0.00000 -0.00618 -0.00573 2.94895 D71 0.90222 0.00401 0.00000 0.00706 0.00727 0.90949 D72 2.89780 0.00040 0.00000 -0.01114 -0.01130 2.88650 D73 -0.70863 -0.02167 0.00000 0.02880 0.02881 -0.67981 D74 -1.17290 0.00527 0.00000 0.00079 0.00092 -1.17197 D75 0.82269 0.00165 0.00000 -0.01741 -0.01764 0.80504 D76 -2.78374 -0.02042 0.00000 0.02253 0.02246 -2.76127 D77 3.04152 0.00835 0.00000 0.01074 0.01080 3.05232 D78 -1.24608 0.00474 0.00000 -0.00746 -0.00777 -1.25385 D79 1.43068 -0.01733 0.00000 0.03248 0.03234 1.46302 D80 1.81301 -0.01100 0.00000 -0.03972 -0.03980 1.77320 D81 -1.24133 -0.00553 0.00000 -0.02410 -0.02461 -1.26594 D82 -2.75919 0.01993 0.00000 -0.06384 -0.06364 -2.82283 D83 0.46966 0.02539 0.00000 -0.04821 -0.04844 0.42122 D84 -0.13515 -0.00362 0.00000 -0.01295 -0.01314 -0.14828 D85 3.09370 0.00184 0.00000 0.00268 0.00206 3.09576 D86 3.13482 -0.00700 0.00000 -0.00730 -0.00664 3.12818 D87 0.09352 -0.00298 0.00000 -0.02155 -0.02115 0.07237 D88 0.08086 -0.00151 0.00000 0.00768 0.00778 0.08865 D89 -2.96044 0.00251 0.00000 -0.00657 -0.00672 -2.96715 D90 1.10958 0.00688 0.00000 0.01755 0.01728 1.12686 D91 -0.38943 -0.02399 0.00000 0.11037 0.11138 -0.27805 D92 3.07831 -0.00252 0.00000 -0.02094 -0.01980 3.05851 D93 -1.93169 0.01086 0.00000 0.00407 0.00342 -1.92827 D94 2.85249 -0.02001 0.00000 0.09688 0.09752 2.95001 D95 0.03704 0.00146 0.00000 -0.03443 -0.03366 0.00338 Item Value Threshold Converged? Maximum Force 0.112543 0.000450 NO RMS Force 0.015921 0.000300 NO Maximum Displacement 0.131487 0.001800 NO RMS Displacement 0.026510 0.001200 NO Predicted change in Energy= 2.719884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.156329 -1.197536 1.227017 2 6 0 -2.509276 0.147981 0.986745 3 8 0 -3.039538 0.741938 1.908167 4 6 0 -2.044419 0.558566 -0.389411 5 1 0 -2.412854 1.467200 -0.894968 6 6 0 -1.449877 -0.605444 -0.964292 7 1 0 -1.101494 -0.787033 -1.982785 8 6 0 -1.512677 -1.701141 0.064542 9 8 0 -1.123877 -2.855848 0.109017 10 6 0 0.314009 -0.420014 0.602704 11 1 0 -0.540901 -1.086508 0.816813 12 1 0 1.213869 -0.835505 1.124899 13 6 0 -0.089724 0.904277 1.182989 14 1 0 -0.810332 0.704188 2.025281 15 1 0 0.807915 1.429120 1.604776 16 6 0 -0.757526 1.789155 0.187966 17 1 0 -1.278146 2.640735 0.663602 18 6 0 -0.301065 1.836941 -1.145444 19 1 0 -0.569849 2.674191 -1.802687 20 6 0 0.397564 0.734340 -1.650159 21 1 0 0.751972 0.743975 -2.691011 22 6 0 0.548367 -0.407744 -0.861634 23 1 0 1.024805 -1.318010 -1.258648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.411637 0.000000 3 O 2.237316 1.217777 0.000000 4 C 2.389406 1.509462 2.510528 0.000000 5 H 3.416057 2.300104 2.962483 1.103153 0.000000 6 C 2.377285 2.344466 3.548730 1.427897 2.286478 7 H 3.403530 3.416754 4.607958 2.288796 2.825700 8 C 1.421005 2.294106 3.420365 2.365397 3.430651 9 O 2.250750 3.422386 4.455419 3.571282 4.621492 10 C 2.663997 2.905347 3.781620 2.739361 3.638733 11 H 1.670390 2.329665 3.282904 2.534130 3.599421 12 H 3.391124 3.853328 4.603619 3.853960 4.747149 13 C 2.947951 2.542583 3.041980 2.532349 3.167289 14 H 2.462821 2.067446 2.232600 2.715679 3.417326 15 H 3.978538 3.609298 3.920097 3.587542 4.077195 16 C 3.457832 2.529847 3.043572 1.871846 2.004124 17 H 3.977557 2.798914 2.873477 2.455898 2.256964 18 C 4.275351 3.503571 4.245328 2.290221 2.158495 19 H 5.165878 4.233680 4.858333 2.940676 2.382740 20 C 4.304957 3.968223 4.947263 2.753846 3.000974 21 H 5.251535 4.951448 5.960536 3.626506 3.710114 22 C 3.507366 3.615870 4.676177 2.807007 3.505047 23 H 4.038893 4.436288 5.548963 3.700980 4.439275 6 7 8 9 10 6 C 0.000000 7 H 1.091637 0.000000 8 C 1.504326 2.279520 0.000000 9 O 2.514475 2.942130 1.219217 0.000000 10 C 2.366676 2.970371 2.295145 2.871329 0.000000 11 H 2.056696 2.870836 1.374058 1.992837 1.104956 12 H 3.393109 3.875687 3.050858 3.252515 1.120298 13 C 2.956365 3.729120 3.172369 4.044926 1.501159 14 H 3.325914 4.286387 3.181729 4.055149 2.133471 15 H 3.979597 4.629014 4.189989 4.932552 2.160414 16 C 2.746116 3.386329 3.573186 4.660096 2.490105 17 H 3.635548 4.334070 4.389278 5.526643 3.450630 18 C 2.705149 2.868286 3.930661 4.926759 2.920305 19 H 3.497623 3.506445 4.849640 5.877320 4.017613 20 C 2.382955 2.161572 3.538473 4.277725 2.532766 21 H 3.106546 2.506174 4.324384 4.931297 3.520687 22 C 2.010622 2.030488 2.603571 3.119580 1.483023 23 H 2.591997 2.308129 2.887289 2.975280 2.185465 11 12 13 14 15 11 H 0.000000 12 H 1.799204 0.000000 13 C 2.073855 2.174757 0.000000 14 H 2.177058 2.697912 1.126396 0.000000 15 H 2.961178 2.350236 1.122105 1.822381 0.000000 16 C 2.951579 3.413660 1.489644 2.134402 2.141864 17 H 3.802544 4.301996 2.167347 2.413138 2.589492 18 C 3.529098 3.819875 2.517166 3.405288 2.993304 19 H 4.583174 4.906156 3.503908 4.311854 3.880623 20 C 3.206580 3.291156 2.879766 3.868951 3.353462 21 H 4.162574 4.155631 3.967622 4.968480 4.350442 22 C 2.112915 2.138266 2.511780 3.378866 3.086197 23 H 2.610089 2.439231 3.484584 4.270972 3.974036 16 17 18 19 20 16 C 0.000000 17 H 1.105650 0.000000 18 C 1.410186 2.207583 0.000000 19 H 2.186598 2.566200 1.097817 0.000000 20 C 2.413622 3.434506 1.399481 2.173057 0.000000 21 H 3.414600 4.355744 2.166157 2.502412 1.099578 22 C 2.762857 3.867262 2.416752 3.410910 1.396018 23 H 3.863143 4.966919 3.424100 4.333195 2.181480 21 22 23 21 H 0.000000 22 C 2.171297 0.000000 23 H 2.525448 1.101453 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -1.946581 0.049478 0.078460 2 6 0 -1.201958 1.168458 -0.352978 3 8 0 -1.634322 2.261929 -0.036172 4 6 0 0.047807 0.706012 -1.061996 5 1 0 0.654756 1.375524 -1.694699 6 6 0 -0.014266 -0.720497 -1.072532 7 1 0 0.615260 -1.447904 -1.588524 8 6 0 -1.265179 -1.124746 -0.341236 9 8 0 -1.768547 -2.191467 -0.032661 10 6 0 0.312965 -0.704397 1.271357 11 1 0 -0.711909 -0.758029 0.861863 12 1 0 0.312692 -1.215384 2.268332 13 6 0 0.582865 0.765542 1.412466 14 1 0 -0.407265 1.284104 1.552126 15 1 0 1.211305 0.955600 2.322444 16 6 0 1.256633 1.344438 0.216659 17 1 0 1.222663 2.449527 0.207374 18 6 0 2.256275 0.617337 -0.462064 19 1 0 2.957874 1.122148 -1.138914 20 6 0 2.256225 -0.777759 -0.351377 21 1 0 3.018438 -1.366317 -0.882134 22 6 0 1.229001 -1.415218 0.346711 23 1 0 1.159575 -2.513812 0.385057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2685248 1.0549469 0.7485470 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 486.3111939060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.003087 -0.000835 -0.017743 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.972334584173E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.060008388 -0.000925195 0.010285414 2 6 -0.020859303 -0.010468406 -0.018314861 3 8 -0.009965460 0.001520053 0.004602307 4 6 -0.015989874 0.016421086 0.030369198 5 1 -0.035192814 -0.019530136 -0.009491712 6 6 -0.004912467 -0.025903544 -0.020303430 7 1 -0.035874716 -0.011798374 -0.013232106 8 6 -0.068240166 -0.025276433 -0.046645928 9 8 -0.009518298 -0.026562301 -0.007010256 10 6 0.083296019 0.034435398 0.020891893 11 1 0.084680558 0.007723119 0.047597440 12 1 0.002300612 0.001086222 0.002870281 13 6 0.024372246 0.016572224 0.011552019 14 1 0.011487744 0.005563208 0.009826635 15 1 0.000378428 0.001328487 0.001538766 16 6 -0.007779834 -0.019644660 0.003130424 17 1 -0.001417882 0.002304014 -0.004877037 18 6 0.057398440 0.003874779 -0.025512290 19 1 0.001432842 0.001526412 0.000503332 20 6 0.017794750 0.054636896 -0.002266728 21 1 -0.000179332 -0.000964998 -0.000305319 22 6 -0.013801879 -0.005725456 0.007401343 23 1 0.000598773 -0.000192394 -0.002609384 ------------------------------------------------------------------- Cartesian Forces: Max 0.084680558 RMS 0.025897349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132347102 RMS 0.017418052 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 --- -0.00897 0.00677 0.01051 0.01119 0.01256 Eigenvalues --- 0.01522 0.01856 0.01966 0.02206 0.02492 Eigenvalues --- 0.02569 0.02900 0.03241 0.03313 0.03685 Eigenvalues --- 0.03853 0.04028 0.04438 0.04722 0.04749 Eigenvalues --- 0.04924 0.04990 0.05324 0.05700 0.06656 Eigenvalues --- 0.08111 0.08283 0.09034 0.09368 0.09963 Eigenvalues --- 0.10469 0.10902 0.11079 0.12076 0.13329 Eigenvalues --- 0.14705 0.16395 0.16946 0.19930 0.22631 Eigenvalues --- 0.24286 0.29983 0.31292 0.32069 0.32663 Eigenvalues --- 0.33291 0.34039 0.34528 0.34761 0.34786 Eigenvalues --- 0.35693 0.36520 0.36854 0.37791 0.40733 Eigenvalues --- 0.42613 0.45127 0.49057 0.51361 0.54978 Eigenvalues --- 0.65273 1.17752 1.187021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 D15 D18 D12 D33 1 0.47588 0.33019 0.23217 0.21121 -0.19458 D35 D34 D69 R12 D60 1 -0.18573 -0.17086 -0.16386 0.14634 0.14105 QST in optimization variable space. Eigenvectors 1 and 21 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00074 0.00074 0.12846 0.04924 2 R2 0.00798 0.00798 -0.00086 0.00677 3 R3 0.00128 0.00128 0.00392 0.01051 4 R4 0.01002 0.01002 0.00774 0.01119 5 R5 0.01252 0.01252 -0.00117 0.01256 6 R6 0.07776 0.07776 -0.00189 0.01522 7 R7 -0.22901 -0.22901 -0.00095 0.01856 8 R8 0.00397 0.00397 -0.00077 0.01966 9 R9 0.00343 0.00343 0.00192 0.02206 10 R10 -0.04756 -0.04756 -0.00143 0.02492 11 R11 0.00235 0.00235 0.00275 0.02569 12 R12 0.54317 0.54317 -0.00160 0.02900 13 R13 -0.01530 -0.01530 0.00767 0.03241 14 R14 -0.00277 -0.00277 0.00883 0.03313 15 R15 -0.01150 -0.01150 0.00365 0.03685 16 R16 0.00554 0.00554 -0.00402 0.03853 17 R17 0.00191 0.00191 -0.00090 0.04028 18 R18 -0.00365 -0.00365 -0.01568 0.04438 19 R19 0.01349 0.01349 0.00221 0.04722 20 R20 0.00582 0.00582 -0.00373 0.04749 21 R21 0.06703 0.06703 0.00949 -0.00897 22 R22 -0.00211 -0.00211 0.00274 0.04990 23 R23 -0.04855 -0.04855 0.00188 0.05324 24 R24 -0.00081 -0.00081 -0.01306 0.05700 25 R25 0.05520 0.05520 0.01117 0.06656 26 R26 0.00270 0.00270 -0.00345 0.08111 27 A1 0.00748 0.00748 0.01013 0.08283 28 A2 -0.00570 -0.00570 0.01006 0.09034 29 A3 0.01228 0.01228 0.00835 0.09368 30 A4 -0.00826 -0.00826 0.02613 0.09963 31 A5 -0.00612 -0.00612 0.02111 0.10469 32 A6 -0.01964 -0.01964 -0.00322 0.10902 33 A7 0.06961 0.06961 -0.00159 0.11079 34 A8 -0.03101 -0.03101 -0.01118 0.12076 35 A9 0.08961 0.08961 -0.00949 0.13329 36 A10 0.00763 0.00763 -0.00367 0.14705 37 A11 -0.01085 -0.01085 0.00631 0.16395 38 A12 -0.00353 -0.00353 0.02964 0.16946 39 A13 -0.02377 -0.02377 0.02012 0.19930 40 A14 0.00294 0.00294 -0.02779 0.22631 41 A15 0.06081 0.06081 0.00647 0.24286 42 A16 0.05456 0.05456 0.00947 0.29983 43 A17 0.00293 0.00293 -0.01123 0.31292 44 A18 -0.00302 -0.00302 0.00023 0.32069 45 A19 0.03881 0.03881 0.00701 0.32663 46 A20 -0.00013 -0.00013 -0.01299 0.33291 47 A21 -0.01779 -0.01779 -0.01062 0.34039 48 A22 -0.01904 -0.01904 0.00163 0.34528 49 A23 0.00802 0.00802 0.00079 0.34761 50 A24 -0.03406 -0.03406 -0.00302 0.34786 51 A25 0.01009 0.01009 -0.00252 0.35693 52 A26 0.02039 0.02039 -0.00277 0.36520 53 A27 0.00087 0.00087 0.00252 0.36854 54 A28 -0.00601 -0.00601 -0.02167 0.37791 55 A29 -0.12620 -0.12620 0.01875 0.40733 56 A30 -0.00882 -0.00882 0.00771 0.42613 57 A31 0.00780 0.00780 0.00549 0.45127 58 A32 -0.01722 -0.01722 0.00318 0.49057 59 A33 0.01197 0.01197 -0.04385 0.51361 60 A34 -0.00518 -0.00518 0.00518 0.54978 61 A35 0.01207 0.01207 0.02567 0.65273 62 A36 0.10851 0.10851 0.00746 1.17752 63 A37 -0.00857 -0.00857 0.01373 1.18702 64 A38 0.09073 0.09073 0.000001000.00000 65 A39 -0.03192 -0.03192 0.000001000.00000 66 A40 -0.04280 -0.04280 0.000001000.00000 67 A41 -0.01009 -0.01009 0.000001000.00000 68 A42 -0.01092 -0.01092 0.000001000.00000 69 A43 -0.02085 -0.02085 0.000001000.00000 70 A44 0.02828 0.02828 0.000001000.00000 71 A45 0.02321 0.02321 0.000001000.00000 72 A46 -0.01299 -0.01299 0.000001000.00000 73 A47 -0.01259 -0.01259 0.000001000.00000 74 A48 0.09606 0.09606 0.000001000.00000 75 A49 0.04718 0.04718 0.000001000.00000 76 A50 -0.02170 -0.02170 0.000001000.00000 77 A51 -0.00844 -0.00844 0.000001000.00000 78 A52 -0.00770 -0.00770 0.000001000.00000 79 A53 -0.00726 -0.00726 0.000001000.00000 80 D1 0.01480 0.01480 0.000001000.00000 81 D2 -0.00890 -0.00890 0.000001000.00000 82 D3 0.00115 0.00115 0.000001000.00000 83 D4 -0.00756 -0.00756 0.000001000.00000 84 D5 -0.00537 -0.00537 0.000001000.00000 85 D6 -0.16629 -0.16629 0.000001000.00000 86 D7 0.01246 0.01246 0.000001000.00000 87 D8 -0.01612 -0.01612 0.000001000.00000 88 D9 -0.19530 -0.19530 0.000001000.00000 89 D10 -0.01654 -0.01654 0.000001000.00000 90 D11 -0.04513 -0.04513 0.000001000.00000 91 D12 -0.12051 -0.12051 0.000001000.00000 92 D13 -0.01115 -0.01115 0.000001000.00000 93 D14 -0.06177 -0.06177 0.000001000.00000 94 D15 0.06703 0.06703 0.000001000.00000 95 D16 0.17639 0.17639 0.000001000.00000 96 D17 0.12577 0.12577 0.000001000.00000 97 D18 -0.04720 -0.04720 0.000001000.00000 98 D19 0.06217 0.06217 0.000001000.00000 99 D20 0.01155 0.01155 0.000001000.00000 100 D21 0.02576 0.02576 0.000001000.00000 101 D22 0.01636 0.01636 0.000001000.00000 102 D23 -0.00474 -0.00474 0.000001000.00000 103 D24 0.01205 0.01205 0.000001000.00000 104 D25 0.00264 0.00264 0.000001000.00000 105 D26 -0.01845 -0.01845 0.000001000.00000 106 D27 0.01292 0.01292 0.000001000.00000 107 D28 0.00352 0.00352 0.000001000.00000 108 D29 -0.01758 -0.01758 0.000001000.00000 109 D30 0.00675 0.00675 0.000001000.00000 110 D31 0.01771 0.01771 0.000001000.00000 111 D32 -0.02790 -0.02790 0.000001000.00000 112 D33 0.10649 0.10649 0.000001000.00000 113 D34 0.11745 0.11745 0.000001000.00000 114 D35 0.07183 0.07183 0.000001000.00000 115 D36 0.00069 0.00069 0.000001000.00000 116 D37 0.01164 0.01164 0.000001000.00000 117 D38 -0.03337 -0.03337 0.000001000.00000 118 D39 -0.00346 -0.00346 0.000001000.00000 119 D40 -0.01018 -0.01018 0.000001000.00000 120 D41 -0.03004 -0.03004 0.000001000.00000 121 D42 -0.00012 -0.00012 0.000001000.00000 122 D43 -0.00685 -0.00685 0.000001000.00000 123 D44 -0.04546 -0.04546 0.000001000.00000 124 D45 -0.01555 -0.01555 0.000001000.00000 125 D46 -0.02227 -0.02227 0.000001000.00000 126 D47 0.08866 0.08866 0.000001000.00000 127 D48 0.09398 0.09398 0.000001000.00000 128 D49 0.08482 0.08482 0.000001000.00000 129 D50 -0.07809 -0.07809 0.000001000.00000 130 D51 -0.08802 -0.08802 0.000001000.00000 131 D52 -0.06698 -0.06698 0.000001000.00000 132 D53 -0.02708 -0.02708 0.000001000.00000 133 D54 -0.01353 -0.01353 0.000001000.00000 134 D55 -0.00431 -0.00431 0.000001000.00000 135 D56 -0.02715 -0.02715 0.000001000.00000 136 D57 -0.01360 -0.01360 0.000001000.00000 137 D58 -0.00439 -0.00439 0.000001000.00000 138 D59 -0.04056 -0.04056 0.000001000.00000 139 D60 -0.02701 -0.02701 0.000001000.00000 140 D61 -0.01780 -0.01780 0.000001000.00000 141 D62 0.02943 0.02943 0.000001000.00000 142 D63 0.15317 0.15317 0.000001000.00000 143 D64 0.01058 0.01058 0.000001000.00000 144 D65 0.04542 0.04542 0.000001000.00000 145 D66 0.16916 0.16916 0.000001000.00000 146 D67 0.02658 0.02658 0.000001000.00000 147 D68 0.06892 0.06892 0.000001000.00000 148 D69 0.19265 0.19265 0.000001000.00000 149 D70 0.05007 0.05007 0.000001000.00000 150 D71 -0.01326 -0.01326 0.000001000.00000 151 D72 0.02163 0.02163 0.000001000.00000 152 D73 -0.17743 -0.17743 0.000001000.00000 153 D74 0.01188 0.01188 0.000001000.00000 154 D75 0.04678 0.04678 0.000001000.00000 155 D76 -0.15228 -0.15228 0.000001000.00000 156 D77 -0.00635 -0.00635 0.000001000.00000 157 D78 0.02854 0.02854 0.000001000.00000 158 D79 -0.17052 -0.17052 0.000001000.00000 159 D80 -0.01034 -0.01034 0.000001000.00000 160 D81 0.02677 0.02677 0.000001000.00000 161 D82 0.16780 0.16780 0.000001000.00000 162 D83 0.20491 0.20491 0.000001000.00000 163 D84 -0.05760 -0.05760 0.000001000.00000 164 D85 -0.02048 -0.02048 0.000001000.00000 165 D86 -0.06421 -0.06421 0.000001000.00000 166 D87 -0.03223 -0.03223 0.000001000.00000 167 D88 -0.02486 -0.02486 0.000001000.00000 168 D89 0.00712 0.00712 0.000001000.00000 169 D90 -0.02855 -0.02855 0.000001000.00000 170 D91 -0.17757 -0.17757 0.000001000.00000 171 D92 -0.02580 -0.02580 0.000001000.00000 172 D93 0.00190 0.00190 0.000001000.00000 173 D94 -0.14712 -0.14712 0.000001000.00000 174 D95 0.00465 0.00465 0.000001000.00000 RFO step: Lambda0=1.554181130D-01 Lambda=-4.17372983D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.02251495 RMS(Int)= 0.00083033 Iteration 2 RMS(Cart)= 0.00072452 RMS(Int)= 0.00045962 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00045962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66761 0.00194 0.00000 -0.00130 -0.00174 2.66586 R2 2.68531 0.03145 0.00000 0.00462 0.00441 2.68972 R3 2.30127 0.00856 0.00000 0.00023 0.00023 2.30149 R4 2.85247 0.00463 0.00000 -0.00740 -0.00748 2.84499 R5 2.08466 0.00002 0.00000 -0.00857 -0.00857 2.07609 R6 2.69833 0.02392 0.00000 -0.04975 -0.04975 2.64858 R7 3.53728 0.07532 0.00000 0.15624 0.15586 3.69313 R8 2.06290 0.00286 0.00000 -0.00978 -0.00978 2.05311 R9 2.84276 0.01199 0.00000 -0.01661 -0.01712 2.82565 R10 3.79953 0.06872 0.00000 0.18828 0.18798 3.98751 R11 2.30399 0.02187 0.00000 0.00050 0.00050 2.30449 R12 2.59659 0.13235 0.00000 -0.09062 -0.09029 2.50630 R13 2.08806 0.04498 0.00000 0.01080 0.01157 2.09964 R14 2.11706 0.00278 0.00000 0.00238 0.00238 2.11944 R15 2.83678 0.00769 0.00000 0.00961 0.00996 2.84674 R16 2.80251 0.00714 0.00000 -0.01095 -0.01045 2.79206 R17 2.12858 -0.00099 0.00000 -0.00030 -0.00030 2.12828 R18 2.12047 0.00150 0.00000 0.00215 0.00215 2.12262 R19 2.81502 0.02636 0.00000 -0.00555 -0.00532 2.80969 R20 2.08938 0.00034 0.00000 -0.00293 -0.00293 2.08644 R21 2.66486 0.02917 0.00000 -0.03612 -0.03611 2.62876 R22 2.07457 0.00051 0.00000 0.00120 0.00120 2.07578 R23 2.64464 -0.03212 0.00000 0.02495 0.02505 2.66969 R24 2.07790 0.00022 0.00000 0.00137 0.00137 2.07927 R25 2.63809 0.02603 0.00000 -0.03949 -0.03939 2.59870 R26 2.08144 0.00136 0.00000 -0.00315 -0.00315 2.07829 A1 1.88789 -0.00237 0.00000 -0.00726 -0.00745 1.88044 A2 2.03194 -0.00428 0.00000 0.00383 0.00378 2.03572 A3 1.91500 0.00591 0.00000 -0.00635 -0.00640 1.90859 A4 2.33401 -0.00132 0.00000 0.00367 0.00362 2.33763 A5 2.14005 -0.00623 0.00000 -0.00133 -0.00226 2.13779 A6 1.84787 0.00197 0.00000 0.00880 0.00893 1.85680 A7 1.68035 0.02972 0.00000 -0.02341 -0.02375 1.65660 A8 2.24721 -0.00445 0.00000 0.00871 0.00816 2.25538 A9 1.39943 0.01293 0.00000 -0.02167 -0.02142 1.37801 A10 1.95395 -0.01703 0.00000 -0.00399 -0.00402 1.94993 A11 2.27066 0.00006 0.00000 0.01027 0.00897 2.27963 A12 1.87656 -0.00419 0.00000 0.00878 0.00850 1.88506 A13 1.88925 -0.00655 0.00000 -0.00749 -0.00779 1.88146 A14 2.12970 0.00230 0.00000 -0.00985 -0.01165 2.11805 A15 1.31483 0.00555 0.00000 -0.04123 -0.04075 1.27408 A16 1.64906 0.01749 0.00000 -0.02649 -0.02668 1.62239 A17 1.89681 -0.00158 0.00000 -0.00376 -0.00345 1.89335 A18 2.03784 0.00488 0.00000 -0.00003 -0.00026 2.03758 A19 1.28068 0.03490 0.00000 -0.00688 -0.00596 1.27473 A20 2.34824 -0.00274 0.00000 0.00416 0.00397 2.35221 A21 1.58990 -0.01013 0.00000 0.00762 0.00734 1.59724 A22 1.74989 0.00288 0.00000 0.00905 0.00865 1.75855 A23 1.88329 0.00697 0.00000 -0.00982 -0.01040 1.87290 A24 1.82258 -0.00571 0.00000 0.00171 0.00236 1.82494 A25 1.89504 -0.00504 0.00000 0.01749 0.01776 1.91279 A26 1.94231 0.00391 0.00000 -0.00568 -0.00548 1.93683 A27 1.91387 0.00152 0.00000 -0.00143 -0.00099 1.91289 A28 2.00082 -0.00165 0.00000 -0.00196 -0.00305 1.99776 A29 2.36159 -0.00519 0.00000 0.04534 0.04585 2.40744 A30 1.88011 0.00138 0.00000 0.00657 0.00662 1.88673 A31 1.92067 0.00603 0.00000 -0.00261 -0.00239 1.91828 A32 1.96752 -0.00972 0.00000 0.00705 0.00649 1.97400 A33 1.88996 -0.00627 0.00000 -0.00460 -0.00466 1.88531 A34 1.89464 0.00520 0.00000 0.00528 0.00548 1.90012 A35 1.90907 0.00334 0.00000 -0.01171 -0.01167 1.89740 A36 1.69483 0.02239 0.00000 -0.03177 -0.03141 1.66342 A37 1.89159 -0.01319 0.00000 -0.01244 -0.01248 1.87911 A38 1.52393 0.01129 0.00000 -0.02858 -0.02829 1.49565 A39 1.96196 0.00016 0.00000 0.01730 0.01674 1.97870 A40 2.10205 -0.00576 0.00000 0.01213 0.01038 2.11243 A41 2.13304 -0.00356 0.00000 0.00260 0.00179 2.13483 A42 2.10910 -0.00126 0.00000 0.00536 0.00567 2.11477 A43 2.06678 0.00160 0.00000 0.00904 0.00838 2.07516 A44 2.10270 -0.00075 0.00000 -0.01410 -0.01375 2.08895 A45 2.08907 0.00148 0.00000 -0.01314 -0.01292 2.07615 A46 2.08837 -0.00231 0.00000 0.00916 0.00863 2.09700 A47 2.10252 0.00056 0.00000 0.00520 0.00541 2.10794 A48 1.46314 0.02154 0.00000 -0.04535 -0.04515 1.41798 A49 1.51501 0.00880 0.00000 -0.03623 -0.03591 1.47910 A50 1.90734 -0.01295 0.00000 -0.00868 -0.00859 1.89876 A51 2.15007 0.00392 0.00000 0.00799 0.00508 2.15515 A52 2.00140 -0.00371 0.00000 0.00906 0.00803 2.00943 A53 2.11675 -0.00338 0.00000 0.00037 -0.00078 2.11596 D1 -3.10492 -0.00027 0.00000 -0.00255 -0.00257 -3.10749 D2 -0.02515 0.00397 0.00000 0.01348 0.01333 -0.01181 D3 0.00614 -0.01148 0.00000 -0.01344 -0.01335 -0.00720 D4 3.12547 0.00955 0.00000 0.00079 0.00090 3.12637 D5 1.49697 -0.00948 0.00000 -0.00629 -0.00625 1.49073 D6 2.87416 -0.02169 0.00000 0.04347 0.04358 2.91774 D7 0.03487 0.00537 0.00000 -0.00764 -0.00760 0.02727 D8 -1.97191 0.01226 0.00000 0.00294 0.00318 -1.96873 D9 -0.34407 -0.01649 0.00000 0.06324 0.06321 -0.28085 D10 3.09982 0.01057 0.00000 0.01212 0.01203 3.11186 D11 1.09305 0.01745 0.00000 0.02271 0.02281 1.11586 D12 2.99113 -0.02929 0.00000 0.08668 0.08728 3.07842 D13 -0.02985 -0.01182 0.00000 -0.00083 -0.00088 -0.03073 D14 -1.79222 -0.02724 0.00000 0.02827 0.02867 -1.76354 D15 0.17693 0.00032 0.00000 0.03368 0.03388 0.21081 D16 -2.84405 0.01779 0.00000 -0.05383 -0.05429 -2.89834 D17 1.67676 0.00237 0.00000 -0.02473 -0.02473 1.65203 D18 -1.48179 -0.00091 0.00000 0.06254 0.06278 -1.41901 D19 1.78042 0.01655 0.00000 -0.02498 -0.02539 1.75503 D20 0.01805 0.00114 0.00000 0.00413 0.00417 0.02222 D21 0.85669 0.01121 0.00000 -0.01250 -0.01235 0.84434 D22 -1.17673 0.00536 0.00000 -0.01392 -0.01390 -1.19063 D23 2.95716 0.00715 0.00000 -0.00422 -0.00425 2.95291 D24 2.98759 0.00115 0.00000 -0.01115 -0.01094 2.97665 D25 0.95418 -0.00471 0.00000 -0.01256 -0.01250 0.94168 D26 -1.19513 -0.00292 0.00000 -0.00286 -0.00284 -1.19797 D27 -1.06213 -0.00042 0.00000 -0.01025 -0.01025 -1.07239 D28 -3.09555 -0.00628 0.00000 -0.01167 -0.01181 -3.10736 D29 1.03834 -0.00449 0.00000 -0.00197 -0.00216 1.03618 D30 0.01600 0.01477 0.00000 0.00873 0.00875 0.02476 D31 -3.09769 -0.01173 0.00000 -0.00898 -0.00906 -3.10675 D32 -1.25475 -0.01880 0.00000 0.01305 0.01224 -1.24251 D33 -3.01682 0.03066 0.00000 -0.07174 -0.07117 -3.08799 D34 0.15267 0.00416 0.00000 -0.08945 -0.08898 0.06369 D35 1.99561 -0.00291 0.00000 -0.06742 -0.06768 1.92793 D36 1.94875 0.01334 0.00000 -0.00721 -0.00771 1.94103 D37 -1.16495 -0.01316 0.00000 -0.02492 -0.02552 -1.19047 D38 1.10635 -0.00169 0.00000 0.01080 0.01089 1.11724 D39 -1.05582 -0.00118 0.00000 -0.00973 -0.00996 -1.06578 D40 3.09630 0.00111 0.00000 0.00490 0.00489 3.10119 D41 -2.94394 0.00005 0.00000 0.01339 0.01340 -2.93054 D42 1.17708 0.00056 0.00000 -0.00715 -0.00745 1.16963 D43 -0.95398 0.00285 0.00000 0.00748 0.00740 -0.94658 D44 -0.81540 -0.00249 0.00000 0.01297 0.01314 -0.80225 D45 -2.97757 -0.00198 0.00000 -0.00756 -0.00770 -2.98527 D46 1.17456 0.00030 0.00000 0.00707 0.00714 1.18170 D47 -2.40362 0.01317 0.00000 -0.04289 -0.04316 -2.44678 D48 -0.49801 0.01173 0.00000 -0.04861 -0.04859 -0.54660 D49 1.87149 0.00667 0.00000 -0.04023 -0.04037 1.83111 D50 -2.28590 -0.00274 0.00000 0.01640 0.01689 -2.26901 D51 1.92921 -0.00761 0.00000 0.02666 0.02682 1.95603 D52 -0.21271 0.00020 0.00000 0.01887 0.01961 -0.19310 D53 0.46909 0.01047 0.00000 0.02128 0.02107 0.49016 D54 2.52608 0.00709 0.00000 0.01814 0.01799 2.54407 D55 -1.62078 0.00899 0.00000 0.00607 0.00572 -1.61506 D56 -1.55831 0.00361 0.00000 0.03457 0.03454 -1.52377 D57 0.49867 0.00023 0.00000 0.03143 0.03146 0.53013 D58 2.63500 0.00213 0.00000 0.01936 0.01919 2.65419 D59 2.54042 -0.00041 0.00000 0.04282 0.04282 2.58323 D60 -1.68578 -0.00379 0.00000 0.03968 0.03974 -1.64604 D61 0.45055 -0.00189 0.00000 0.02761 0.02746 0.47801 D62 0.58801 -0.01483 0.00000 -0.02172 -0.02107 0.56694 D63 2.02066 0.00960 0.00000 -0.09784 -0.09751 1.92315 D64 -1.30416 -0.01008 0.00000 0.00781 0.00844 -1.29572 D65 2.64183 -0.00849 0.00000 -0.02421 -0.02384 2.61799 D66 -2.20871 0.01593 0.00000 -0.10033 -0.10028 -2.30899 D67 0.74966 -0.00374 0.00000 0.00532 0.00567 0.75533 D68 -1.44206 -0.00325 0.00000 -0.03455 -0.03434 -1.47640 D69 -0.00942 0.02118 0.00000 -0.11067 -0.11078 -0.12019 D70 2.94895 0.00150 0.00000 -0.00502 -0.00483 2.94413 D71 0.90949 0.00456 0.00000 0.01445 0.01453 0.92402 D72 2.88650 0.00100 0.00000 -0.01011 -0.01038 2.87613 D73 -0.67981 -0.02105 0.00000 0.06492 0.06516 -0.61466 D74 -1.17197 0.00538 0.00000 -0.00165 -0.00160 -1.17357 D75 0.80504 0.00183 0.00000 -0.02621 -0.02651 0.77853 D76 -2.76127 -0.02023 0.00000 0.04882 0.04902 -2.71225 D77 3.05232 0.00803 0.00000 0.00747 0.00745 3.05977 D78 -1.25385 0.00447 0.00000 -0.01709 -0.01746 -1.27131 D79 1.46302 -0.01758 0.00000 0.05794 0.05807 1.52109 D80 1.77320 -0.01253 0.00000 -0.02211 -0.02215 1.75106 D81 -1.26594 -0.00791 0.00000 -0.02448 -0.02478 -1.29071 D82 -2.82283 0.01994 0.00000 -0.07545 -0.07552 -2.89835 D83 0.42122 0.02456 0.00000 -0.07782 -0.07815 0.34307 D84 -0.14828 -0.00349 0.00000 0.01098 0.01077 -0.13752 D85 3.09576 0.00114 0.00000 0.00861 0.00814 3.10390 D86 3.12818 -0.00634 0.00000 0.01208 0.01224 3.14041 D87 0.07237 -0.00278 0.00000 -0.00437 -0.00439 0.06798 D88 0.08865 -0.00170 0.00000 0.00855 0.00849 0.09714 D89 -2.96715 0.00186 0.00000 -0.00790 -0.00814 -2.97529 D90 1.12686 0.00805 0.00000 0.02326 0.02339 1.15025 D91 -0.27805 -0.02320 0.00000 0.10366 0.10409 -0.17396 D92 3.05851 -0.00231 0.00000 -0.00970 -0.00905 3.04946 D93 -1.92827 0.01160 0.00000 0.00760 0.00737 -1.92090 D94 2.95001 -0.01966 0.00000 0.08800 0.08806 3.03807 D95 0.00338 0.00124 0.00000 -0.02537 -0.02507 -0.02169 Item Value Threshold Converged? Maximum Force 0.132347 0.000450 NO RMS Force 0.017418 0.000300 NO Maximum Displacement 0.104972 0.001800 NO RMS Displacement 0.022654 0.001200 NO Predicted change in Energy= 1.644139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.139532 -1.193165 1.235537 2 6 0 -2.502756 0.147785 0.990518 3 8 0 -3.026247 0.748720 1.911446 4 6 0 -2.073472 0.534965 -0.399571 5 1 0 -2.423931 1.452803 -0.891213 6 6 0 -1.491656 -0.607282 -0.966281 7 1 0 -1.100393 -0.780298 -1.964968 8 6 0 -1.509721 -1.693423 0.061238 9 8 0 -1.111967 -2.845556 0.100205 10 6 0 0.304440 -0.424966 0.591656 11 1 0 -0.571782 -1.083507 0.773475 12 1 0 1.174464 -0.866948 1.144465 13 6 0 -0.091043 0.903282 1.182150 14 1 0 -0.820755 0.711189 2.018233 15 1 0 0.810692 1.411845 1.617940 16 6 0 -0.722394 1.816579 0.193243 17 1 0 -1.249499 2.668258 0.657826 18 6 0 -0.307173 1.833654 -1.134311 19 1 0 -0.600656 2.647351 -1.811337 20 6 0 0.402319 0.722514 -1.642073 21 1 0 0.730209 0.734558 -2.692315 22 6 0 0.603916 -0.386741 -0.854665 23 1 0 1.077553 -1.293794 -1.257720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410714 0.000000 3 O 2.239204 1.217897 0.000000 4 C 2.379995 1.505503 2.508839 0.000000 5 H 3.406625 2.291330 2.951849 1.098617 0.000000 6 C 2.368757 2.328414 3.532000 1.401570 2.262459 7 H 3.390207 3.400420 4.590577 2.264347 2.809171 8 C 1.423341 2.289045 3.418652 2.344328 3.411990 9 O 2.252834 3.418631 4.456891 3.549956 4.602178 10 C 2.641536 2.892660 3.769994 2.749265 3.628901 11 H 1.638099 2.300402 3.267481 2.500112 3.554505 12 H 3.331259 3.817765 4.565591 3.859857 4.740641 13 C 2.931596 2.534533 3.028396 2.562718 3.169096 14 H 2.445067 2.050061 2.208395 2.728760 3.403681 15 H 3.954255 3.601450 3.904866 3.627350 4.093936 16 C 3.486147 2.567140 3.065988 1.954322 2.050270 17 H 4.004560 2.834453 2.900521 2.519515 2.292628 18 C 4.258562 3.489647 4.224580 2.312195 2.164442 19 H 5.138205 4.209062 4.831915 2.936740 2.365990 20 C 4.290860 3.962361 4.937940 2.776423 3.014100 21 H 5.232548 4.935547 5.941867 3.627277 3.702492 22 C 3.542001 3.652647 4.703055 2.867936 3.543037 23 H 4.071375 4.466691 5.572849 3.742958 4.465256 6 7 8 9 10 6 C 0.000000 7 H 1.086460 0.000000 8 C 1.495267 2.259835 0.000000 9 O 2.508271 2.920678 1.219482 0.000000 10 C 2.384611 2.938731 2.276292 2.847278 0.000000 11 H 2.024774 2.805429 1.326276 1.962119 1.111080 12 H 3.410407 3.853707 3.010198 3.198927 1.121557 13 C 2.976454 3.709121 3.164170 4.033197 1.506430 14 H 3.331036 4.262467 3.175951 4.051429 2.142903 15 H 4.006979 4.614647 4.177359 4.911782 2.164122 16 C 2.794882 3.397724 3.599642 4.679308 2.497527 17 H 3.664086 4.335184 4.409977 5.543645 3.462245 18 C 2.718345 2.855159 3.913531 4.905785 2.907644 19 H 3.478597 3.467292 4.814068 5.838446 4.004086 20 C 2.410849 2.149616 3.520500 4.249673 2.513133 21 H 3.117116 2.484940 4.300516 4.899898 3.508596 22 C 2.110099 2.071793 2.648349 3.146712 1.477495 23 H 2.675270 2.346769 2.931439 3.007644 2.184665 11 12 13 14 15 11 H 0.000000 12 H 1.798307 0.000000 13 C 2.084576 2.176384 0.000000 14 H 2.198260 2.689775 1.126239 0.000000 15 H 2.975086 2.355718 1.123243 1.820102 0.000000 16 C 2.961394 3.421143 1.486826 2.135920 2.131648 17 H 3.814239 4.313943 2.175334 2.421704 2.597072 18 C 3.495639 3.831621 2.505652 3.385591 3.000405 19 H 4.538875 4.923222 3.501777 4.296833 3.908749 20 C 3.169457 3.299606 2.872685 3.859259 3.357027 21 H 4.124590 4.181276 3.964140 4.959365 4.363885 22 C 2.125697 2.133693 2.509132 3.389496 3.064547 23 H 2.624934 2.441738 3.485072 4.284320 3.957413 16 17 18 19 20 16 C 0.000000 17 H 1.104099 0.000000 18 C 1.391078 2.190045 0.000000 19 H 2.173325 2.553076 1.098453 0.000000 20 C 2.414610 3.435689 1.412739 2.177063 0.000000 21 H 3.406944 4.345329 2.170610 2.491204 1.100302 22 C 2.777018 3.880180 2.416286 3.401754 1.375173 23 H 3.875503 4.978187 3.422517 4.319201 2.160826 21 22 23 21 H 0.000000 22 C 2.156437 0.000000 23 H 2.508570 1.099786 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -1.941724 0.033133 0.101465 2 6 0 -1.214518 1.156994 -0.343757 3 8 0 -1.645802 2.249311 -0.021093 4 6 0 0.007749 0.695939 -1.092110 5 1 0 0.615393 1.375404 -1.705343 6 6 0 -0.041451 -0.704708 -1.105001 7 1 0 0.611959 -1.430984 -1.580370 8 6 0 -1.252667 -1.131729 -0.339212 9 8 0 -1.736197 -2.206661 -0.026391 10 6 0 0.318085 -0.706082 1.252349 11 1 0 -0.698984 -0.765787 0.809060 12 1 0 0.276427 -1.211997 2.252451 13 6 0 0.578613 0.769762 1.405126 14 1 0 -0.412355 1.288091 1.538289 15 1 0 1.194704 0.956140 2.325653 16 6 0 1.278078 1.362909 0.234836 17 1 0 1.237121 2.466032 0.213022 18 6 0 2.234288 0.640127 -0.471101 19 1 0 2.910167 1.134491 -1.182009 20 6 0 2.248932 -0.767764 -0.355092 21 1 0 3.004157 -1.340464 -0.913944 22 6 0 1.280775 -1.410291 0.380391 23 1 0 1.223900 -2.508128 0.412771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2636901 1.0548068 0.7496351 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 486.2574522198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000365 -0.002704 -0.004298 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112028303369 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.066058994 -0.002217245 0.016366914 2 6 -0.021485767 -0.007747424 -0.014048753 3 8 -0.010521529 0.001447264 0.004622240 4 6 -0.034656165 -0.008500343 0.011836701 5 1 -0.029828283 -0.014589616 -0.006822232 6 6 -0.035460384 -0.017229776 -0.022095978 7 1 -0.028701709 -0.011212426 -0.014061858 8 6 -0.071283056 -0.036465652 -0.047488906 9 8 -0.010552528 -0.030979202 -0.007775496 10 6 0.080837476 0.037610050 0.024440447 11 1 0.097343291 0.016275105 0.048824484 12 1 0.001949937 0.001153100 0.002170106 13 6 0.021929565 0.012666344 0.009725775 14 1 0.012491109 0.004849822 0.009727402 15 1 0.000399584 0.001099521 0.001368050 16 6 0.016794735 0.004647497 0.003724034 17 1 -0.002333160 0.001213204 -0.003720089 18 6 0.043243543 0.011288941 -0.011519506 19 1 0.000833687 0.001179936 0.000093664 20 6 0.022319489 0.037162134 -0.003166880 21 1 -0.000172054 -0.000580928 -0.000360108 22 6 0.011345368 0.000400980 0.000142520 23 1 0.001565846 -0.001471286 -0.001982529 ------------------------------------------------------------------- Cartesian Forces: Max 0.097343291 RMS 0.026163275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147714025 RMS 0.018987624 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 --- -0.07205 -0.00124 0.00717 0.01058 0.01257 Eigenvalues --- 0.01527 0.01646 0.01869 0.01993 0.02216 Eigenvalues --- 0.02498 0.02616 0.02895 0.03227 0.03624 Eigenvalues --- 0.03692 0.03869 0.04033 0.04605 0.04707 Eigenvalues --- 0.04743 0.05024 0.05301 0.06012 0.06949 Eigenvalues --- 0.08110 0.08334 0.09068 0.09397 0.10143 Eigenvalues --- 0.10884 0.11073 0.11584 0.12625 0.13773 Eigenvalues --- 0.14696 0.16291 0.17483 0.20772 0.23393 Eigenvalues --- 0.24563 0.29926 0.31338 0.32069 0.32635 Eigenvalues --- 0.33303 0.34088 0.34531 0.34758 0.34787 Eigenvalues --- 0.35676 0.36510 0.36836 0.37857 0.40751 Eigenvalues --- 0.42561 0.45060 0.48944 0.51575 0.55000 Eigenvalues --- 0.65437 1.17768 1.187431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D69 D91 1 0.52101 0.41073 -0.18112 -0.17445 0.17026 D73 D12 D82 D16 R6 1 0.16135 0.16119 -0.14922 -0.14902 -0.14408 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00042 0.00242 0.02575 -0.07205 2 R2 0.01402 0.01397 0.01168 -0.00124 3 R3 0.00169 0.00035 -0.00342 0.00717 4 R4 0.00897 -0.01426 -0.00219 0.01058 5 R5 0.01079 -0.02289 -0.00101 0.01257 6 R6 0.06958 -0.14408 -0.00282 0.01527 7 R7 -0.19646 0.52101 -0.00664 0.01646 8 R8 -0.00181 -0.01241 0.00209 0.01869 9 R9 -0.00402 0.00159 -0.00152 0.01993 10 R10 0.06778 0.41073 0.00283 0.02216 11 R11 0.00333 0.00071 -0.00364 0.02498 12 R12 0.59959 0.00432 0.00991 0.02616 13 R13 -0.01544 0.00974 -0.00422 0.02895 14 R14 -0.00229 0.00212 0.00346 0.03227 15 R15 -0.01232 0.01698 -0.00306 0.03624 16 R16 -0.00338 -0.01320 -0.00761 0.03692 17 R17 0.00268 -0.00228 -0.00746 0.03869 18 R18 -0.00347 0.00521 -0.00328 0.04033 19 R19 0.01134 -0.02958 0.00948 0.04605 20 R20 0.00535 -0.00531 -0.01452 0.04707 21 R21 0.06317 -0.12774 -0.01117 0.04743 22 R22 -0.00186 0.00196 -0.00550 0.05024 23 R23 -0.04694 0.11204 0.00028 0.05301 24 R24 0.00006 0.00078 -0.01731 0.06012 25 R25 0.04521 -0.11048 0.01890 0.06949 26 R26 0.00088 -0.00079 -0.00360 0.08110 27 A1 0.00469 -0.01705 -0.01305 0.08334 28 A2 -0.00492 0.00519 -0.00551 0.09068 29 A3 0.01209 -0.01265 0.00402 0.09397 30 A4 -0.00849 0.00795 0.01463 0.10143 31 A5 -0.00221 -0.01395 0.00336 0.10884 32 A6 -0.01929 0.02744 -0.00064 0.11073 33 A7 0.06942 -0.06729 0.03797 0.11584 34 A8 -0.02701 0.02892 0.04325 0.12625 35 A9 0.09175 -0.06973 0.05591 0.13773 36 A10 0.00966 -0.01793 -0.01442 0.14696 37 A11 -0.00288 0.01330 0.00624 0.16291 38 A12 -0.00010 0.02242 0.07821 0.17483 39 A13 -0.03510 -0.00953 -0.06665 0.20772 40 A14 0.00118 -0.03181 -0.09147 0.23393 41 A15 0.04106 -0.06576 0.07703 0.24563 42 A16 0.04804 -0.04823 0.01860 0.29926 43 A17 0.00204 -0.01938 -0.03090 0.31338 44 A18 -0.00381 0.00404 0.00294 0.32069 45 A19 0.03477 0.00161 0.01192 0.32635 46 A20 0.00172 0.01543 -0.02926 0.33303 47 A21 -0.01285 0.00198 -0.03002 0.34088 48 A22 -0.01737 -0.00002 0.01268 0.34531 49 A23 0.00540 -0.01660 0.00350 0.34758 50 A24 -0.04540 0.01079 -0.01037 0.34787 51 A25 0.02065 0.03854 -0.01247 0.35676 52 A26 0.02324 -0.02092 -0.00509 0.36510 53 A27 0.00110 -0.01243 0.00815 0.36836 54 A28 -0.00575 0.00177 -0.05210 0.37857 55 A29 -0.12388 0.06886 0.06061 0.40751 56 A30 -0.00861 0.01375 0.00697 0.42561 57 A31 0.00760 -0.02184 0.01994 0.45060 58 A32 -0.01670 0.02342 0.00651 0.48944 59 A33 0.01366 0.00132 -0.09971 0.51575 60 A34 -0.00468 0.01152 0.04154 0.55000 61 A35 0.00988 -0.02831 0.06751 0.65437 62 A36 0.11848 -0.07288 0.01972 1.17768 63 A37 -0.01946 -0.01020 0.03509 1.18743 64 A38 0.09377 -0.07947 0.000001000.00000 65 A39 -0.02978 0.01791 0.000001000.00000 66 A40 -0.03715 0.02323 0.000001000.00000 67 A41 -0.00365 0.01835 0.000001000.00000 68 A42 -0.01112 0.02038 0.000001000.00000 69 A43 -0.01966 0.01845 0.000001000.00000 70 A44 0.02614 -0.03590 0.000001000.00000 71 A45 0.01985 -0.03252 0.000001000.00000 72 A46 -0.00845 0.01380 0.000001000.00000 73 A47 -0.01361 0.02093 0.000001000.00000 74 A48 0.08859 -0.06464 0.000001000.00000 75 A49 0.03248 -0.05290 0.000001000.00000 76 A50 -0.03266 -0.01418 0.000001000.00000 77 A51 0.00425 -0.00958 0.000001000.00000 78 A52 -0.00511 0.00735 0.000001000.00000 79 A53 -0.00631 0.01265 0.000001000.00000 80 D1 0.01905 0.03261 0.000001000.00000 81 D2 -0.00577 0.04195 0.000001000.00000 82 D3 -0.00493 -0.02848 0.000001000.00000 83 D4 -0.00949 -0.01967 0.000001000.00000 84 D5 -0.00738 -0.01932 0.000001000.00000 85 D6 -0.16968 0.12371 0.000001000.00000 86 D7 0.01403 -0.03834 0.000001000.00000 87 D8 -0.01700 -0.00111 0.000001000.00000 88 D9 -0.20018 0.13503 0.000001000.00000 89 D10 -0.01647 -0.02701 0.000001000.00000 90 D11 -0.04750 0.01021 0.000001000.00000 91 D12 -0.08198 0.16119 0.000001000.00000 92 D13 -0.01645 0.01938 0.000001000.00000 93 D14 -0.05669 0.06843 0.000001000.00000 94 D15 0.11349 -0.00721 0.000001000.00000 95 D16 0.17901 -0.14902 0.000001000.00000 96 D17 0.13877 -0.09997 0.000001000.00000 97 D18 -0.00790 0.09020 0.000001000.00000 98 D19 0.05763 -0.05162 0.000001000.00000 99 D20 0.01739 -0.00257 0.000001000.00000 100 D21 0.02384 -0.01467 0.000001000.00000 101 D22 0.01348 -0.00201 0.000001000.00000 102 D23 -0.01138 0.00600 0.000001000.00000 103 D24 0.00739 -0.01554 0.000001000.00000 104 D25 -0.00297 -0.00288 0.000001000.00000 105 D26 -0.02783 0.00513 0.000001000.00000 106 D27 0.01127 -0.01011 0.000001000.00000 107 D28 0.00091 0.00254 0.000001000.00000 108 D29 -0.02395 0.01055 0.000001000.00000 109 D30 0.01393 0.00476 0.000001000.00000 110 D31 0.01970 -0.00619 0.000001000.00000 111 D32 -0.01828 0.00089 0.000001000.00000 112 D33 0.07226 -0.12218 0.000001000.00000 113 D34 0.07803 -0.13313 0.000001000.00000 114 D35 0.04005 -0.12605 0.000001000.00000 115 D36 -0.00600 -0.01910 0.000001000.00000 116 D37 -0.00023 -0.03005 0.000001000.00000 117 D38 -0.03532 0.01221 0.000001000.00000 118 D39 -0.01198 -0.00550 0.000001000.00000 119 D40 -0.01317 0.00059 0.000001000.00000 120 D41 -0.02666 0.01653 0.000001000.00000 121 D42 -0.00332 -0.00118 0.000001000.00000 122 D43 -0.00451 0.00491 0.000001000.00000 123 D44 -0.04650 0.00737 0.000001000.00000 124 D45 -0.02316 -0.01034 0.000001000.00000 125 D46 -0.02435 -0.00425 0.000001000.00000 126 D47 0.07627 -0.05021 0.000001000.00000 127 D48 0.07978 -0.07126 0.000001000.00000 128 D49 0.07359 -0.05455 0.000001000.00000 129 D50 -0.08091 0.01473 0.000001000.00000 130 D51 -0.08771 0.04098 0.000001000.00000 131 D52 -0.06505 0.01154 0.000001000.00000 132 D53 -0.00881 0.00010 0.000001000.00000 133 D54 0.00685 -0.00255 0.000001000.00000 134 D55 0.01356 -0.03868 0.000001000.00000 135 D56 -0.00117 0.02342 0.000001000.00000 136 D57 0.01449 0.02077 0.000001000.00000 137 D58 0.02121 -0.01536 0.000001000.00000 138 D59 -0.01719 0.05591 0.000001000.00000 139 D60 -0.00153 0.05327 0.000001000.00000 140 D61 0.00519 0.01714 0.000001000.00000 141 D62 0.01411 -0.02451 0.000001000.00000 142 D63 0.11593 -0.13295 0.000001000.00000 143 D64 0.01079 0.01998 0.000001000.00000 144 D65 0.03342 -0.02932 0.000001000.00000 145 D66 0.13524 -0.13776 0.000001000.00000 146 D67 0.03010 0.01516 0.000001000.00000 147 D68 0.06099 -0.06601 0.000001000.00000 148 D69 0.16281 -0.17445 0.000001000.00000 149 D70 0.05767 -0.02152 0.000001000.00000 150 D71 -0.01261 0.02649 0.000001000.00000 151 D72 0.01696 -0.01672 0.000001000.00000 152 D73 -0.19050 0.16135 0.000001000.00000 153 D74 0.01225 -0.01393 0.000001000.00000 154 D75 0.04182 -0.05714 0.000001000.00000 155 D76 -0.16563 0.12094 0.000001000.00000 156 D77 -0.00700 -0.00606 0.000001000.00000 157 D78 0.02257 -0.04927 0.000001000.00000 158 D79 -0.18489 0.12880 0.000001000.00000 159 D80 -0.03682 -0.01573 0.000001000.00000 160 D81 0.01537 -0.04762 0.000001000.00000 161 D82 0.15900 -0.14922 0.000001000.00000 162 D83 0.21119 -0.18112 0.000001000.00000 163 D84 -0.07330 0.04500 0.000001000.00000 164 D85 -0.02112 0.01311 0.000001000.00000 165 D86 -0.07862 0.05610 0.000001000.00000 166 D87 -0.04182 0.01890 0.000001000.00000 167 D88 -0.02509 0.02146 0.000001000.00000 168 D89 0.01170 -0.01574 0.000001000.00000 169 D90 -0.02447 0.05614 0.000001000.00000 170 D91 -0.15498 0.17026 0.000001000.00000 171 D92 -0.04373 0.00863 0.000001000.00000 172 D93 0.01166 0.02040 0.000001000.00000 173 D94 -0.11885 0.13452 0.000001000.00000 174 D95 -0.00760 -0.02711 0.000001000.00000 RFO step: Lambda0=8.259054009D-03 Lambda=-1.47660665D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.03478144 RMS(Int)= 0.00105230 Iteration 2 RMS(Cart)= 0.00076975 RMS(Int)= 0.00059058 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00059058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66586 0.00356 0.00000 -0.00514 -0.00575 2.66012 R2 2.68972 0.03747 0.00000 0.01590 0.01537 2.70510 R3 2.30149 0.00873 0.00000 0.00069 0.00069 2.30218 R4 2.84499 0.00882 0.00000 0.01067 0.01081 2.85580 R5 2.07609 0.00038 0.00000 0.00673 0.00673 2.08282 R6 2.64858 0.02000 0.00000 0.01224 0.01197 2.66056 R7 3.69313 0.09786 0.00000 -0.10482 -0.10547 3.58766 R8 2.05311 0.00438 0.00000 -0.00596 -0.00596 2.04715 R9 2.82565 0.02020 0.00000 -0.01231 -0.01260 2.81304 R10 3.98751 0.08759 0.00000 0.15706 0.15721 4.14472 R11 2.30449 0.02558 0.00000 0.00372 0.00372 2.30821 R12 2.50630 0.14771 0.00000 0.18980 0.19026 2.69656 R13 2.09964 0.04673 0.00000 0.01277 0.01313 2.11277 R14 2.11944 0.00213 0.00000 0.00067 0.00067 2.12011 R15 2.84674 0.00675 0.00000 0.00115 0.00179 2.84853 R16 2.79206 0.00745 0.00000 -0.00532 -0.00593 2.78613 R17 2.12828 -0.00170 0.00000 0.00110 0.00110 2.12939 R18 2.12262 0.00135 0.00000 -0.00210 -0.00210 2.12052 R19 2.80969 0.02531 0.00000 0.01501 0.01573 2.82543 R20 2.08644 0.00048 0.00000 0.00229 0.00229 2.08873 R21 2.62876 0.01790 0.00000 0.02210 0.02242 2.65118 R22 2.07578 0.00059 0.00000 -0.00071 -0.00071 2.07507 R23 2.66969 -0.01764 0.00000 -0.01406 -0.01374 2.65595 R24 2.07927 0.00029 0.00000 0.00092 0.00092 2.08019 R25 2.59870 0.01724 0.00000 0.00213 0.00215 2.60085 R26 2.07829 0.00261 0.00000 -0.00178 -0.00178 2.07651 A1 1.88044 -0.00365 0.00000 -0.00156 -0.00194 1.87850 A2 2.03572 -0.00484 0.00000 0.00285 0.00265 2.03837 A3 1.90859 0.00715 0.00000 0.00392 0.00430 1.91290 A4 2.33763 -0.00209 0.00000 -0.00664 -0.00684 2.33080 A5 2.13779 -0.00638 0.00000 -0.00346 -0.00764 2.13015 A6 1.85680 0.00297 0.00000 -0.00878 -0.00942 1.84737 A7 1.65660 0.02973 0.00000 0.04254 0.04261 1.69921 A8 2.25538 -0.00314 0.00000 -0.01850 -0.02090 2.23447 A9 1.37801 0.01108 0.00000 0.05720 0.05835 1.43636 A10 1.94993 -0.01785 0.00000 0.00785 0.00722 1.95715 A11 2.27963 0.00088 0.00000 0.00142 0.00074 2.28037 A12 1.88506 -0.00369 0.00000 0.00625 0.00617 1.89123 A13 1.88146 -0.00612 0.00000 -0.02188 -0.02194 1.85952 A14 2.11805 0.00238 0.00000 -0.00657 -0.00648 2.11156 A15 1.27408 0.00371 0.00000 -0.01637 -0.01654 1.25754 A16 1.62239 0.01702 0.00000 0.00507 0.00520 1.62759 A17 1.89335 -0.00319 0.00000 -0.00092 -0.00077 1.89258 A18 2.03758 0.00552 0.00000 -0.00114 -0.00141 2.03617 A19 1.27473 0.03872 0.00000 0.02613 0.02575 1.30048 A20 2.35221 -0.00212 0.00000 0.00223 0.00217 2.35438 A21 1.59724 -0.01286 0.00000 -0.00350 -0.00368 1.59357 A22 1.75855 0.00389 0.00000 -0.00103 -0.00062 1.75793 A23 1.87290 0.00731 0.00000 0.00317 0.00274 1.87564 A24 1.82494 -0.00629 0.00000 -0.02286 -0.02175 1.80319 A25 1.91279 -0.00449 0.00000 0.01782 0.01750 1.93029 A26 1.93683 0.00341 0.00000 0.00904 0.00923 1.94606 A27 1.91289 0.00090 0.00000 -0.00059 -0.00046 1.91242 A28 1.99776 -0.00069 0.00000 -0.00641 -0.00710 1.99066 A29 2.40744 -0.00274 0.00000 -0.01880 -0.01863 2.38881 A30 1.88673 0.00097 0.00000 -0.00283 -0.00278 1.88395 A31 1.91828 0.00527 0.00000 0.00964 0.00939 1.92767 A32 1.97400 -0.00868 0.00000 -0.01078 -0.01049 1.96351 A33 1.88531 -0.00612 0.00000 0.00139 0.00144 1.88675 A34 1.90012 0.00576 0.00000 -0.00051 -0.00082 1.89930 A35 1.89740 0.00279 0.00000 0.00343 0.00354 1.90093 A36 1.66342 0.02225 0.00000 0.05235 0.05319 1.71661 A37 1.87911 -0.01314 0.00000 -0.00940 -0.00958 1.86953 A38 1.49565 0.00884 0.00000 0.05043 0.05127 1.54692 A39 1.97870 0.00036 0.00000 -0.00618 -0.00737 1.97132 A40 2.11243 -0.00362 0.00000 -0.02203 -0.02507 2.08735 A41 2.13483 -0.00331 0.00000 -0.00647 -0.00775 2.12708 A42 2.11477 -0.00127 0.00000 -0.00237 -0.00257 2.11220 A43 2.07516 0.00196 0.00000 -0.00523 -0.00512 2.07005 A44 2.08895 -0.00099 0.00000 0.00576 0.00564 2.09459 A45 2.07615 0.00172 0.00000 0.00196 0.00201 2.07816 A46 2.09700 -0.00317 0.00000 0.00109 0.00098 2.09798 A47 2.10794 0.00127 0.00000 -0.00276 -0.00269 2.10524 A48 1.41798 0.02162 0.00000 0.00507 0.00511 1.42310 A49 1.47910 0.00732 0.00000 -0.00898 -0.00896 1.47014 A50 1.89876 -0.01292 0.00000 -0.01568 -0.01563 1.88313 A51 2.15515 0.00508 0.00000 0.00430 0.00407 2.15922 A52 2.00943 -0.00322 0.00000 0.00188 0.00179 2.01123 A53 2.11596 -0.00310 0.00000 -0.00453 -0.00448 2.11148 D1 -3.10749 0.00096 0.00000 -0.01133 -0.01132 -3.11881 D2 -0.01181 0.00499 0.00000 -0.00927 -0.00928 -0.02109 D3 -0.00720 -0.01269 0.00000 -0.01055 -0.01056 -0.01776 D4 3.12637 0.00976 0.00000 0.00703 0.00689 3.13326 D5 1.49073 -0.01201 0.00000 -0.00478 -0.00522 1.48551 D6 2.91774 -0.01934 0.00000 -0.09017 -0.09030 2.82745 D7 0.02727 0.00512 0.00000 0.02637 0.02616 0.05343 D8 -1.96873 0.01273 0.00000 0.00460 0.00510 -1.96363 D9 -0.28085 -0.01436 0.00000 -0.08717 -0.08734 -0.36820 D10 3.11186 0.01010 0.00000 0.02937 0.02912 3.14098 D11 1.11586 0.01771 0.00000 0.00761 0.00805 1.12391 D12 3.07842 -0.02789 0.00000 0.00792 0.00841 3.08683 D13 -0.03073 -0.01249 0.00000 -0.03196 -0.03184 -0.06257 D14 -1.76354 -0.02778 0.00000 -0.03163 -0.03149 -1.79503 D15 0.21081 -0.00067 0.00000 0.13197 0.13144 0.34225 D16 -2.89834 0.01473 0.00000 0.09209 0.09119 -2.80715 D17 1.65203 -0.00056 0.00000 0.09241 0.09154 1.74357 D18 -1.41901 0.00061 0.00000 0.05550 0.05562 -1.36338 D19 1.75503 0.01600 0.00000 0.01562 0.01538 1.77041 D20 0.02222 0.00072 0.00000 0.01595 0.01572 0.03794 D21 0.84434 0.01304 0.00000 0.00864 0.00763 0.85197 D22 -1.19063 0.00715 0.00000 -0.00327 -0.00346 -1.19409 D23 2.95291 0.00924 0.00000 -0.01200 -0.01136 2.94155 D24 2.97665 0.00106 0.00000 -0.00361 -0.00416 2.97249 D25 0.94168 -0.00483 0.00000 -0.01552 -0.01525 0.92643 D26 -1.19797 -0.00275 0.00000 -0.02424 -0.02315 -1.22112 D27 -1.07239 0.00045 0.00000 -0.00286 -0.00376 -1.07615 D28 -3.10736 -0.00544 0.00000 -0.01477 -0.01485 -3.12221 D29 1.03618 -0.00335 0.00000 -0.02350 -0.02275 1.01343 D30 0.02476 0.01597 0.00000 0.02770 0.02772 0.05248 D31 -3.10675 -0.01232 0.00000 0.00562 0.00574 -3.10101 D32 -1.24251 -0.02081 0.00000 0.00121 0.00170 -1.24080 D33 -3.08799 0.02968 0.00000 -0.00789 -0.00803 -3.09602 D34 0.06369 0.00138 0.00000 -0.02998 -0.03001 0.03368 D35 1.92793 -0.00711 0.00000 -0.03439 -0.03404 1.89388 D36 1.94103 0.01502 0.00000 0.00731 0.00729 1.94832 D37 -1.19047 -0.01328 0.00000 -0.01478 -0.01470 -1.20517 D38 1.11724 -0.00293 0.00000 -0.00995 -0.00985 1.10739 D39 -1.06578 -0.00157 0.00000 -0.01556 -0.01518 -1.08096 D40 3.10119 0.00049 0.00000 -0.00613 -0.00614 3.09505 D41 -2.93054 -0.00054 0.00000 -0.00821 -0.00802 -2.93855 D42 1.16963 0.00082 0.00000 -0.01381 -0.01335 1.15628 D43 -0.94658 0.00288 0.00000 -0.00438 -0.00431 -0.95089 D44 -0.80225 -0.00409 0.00000 -0.01467 -0.01445 -0.81671 D45 -2.98527 -0.00273 0.00000 -0.02028 -0.01979 -3.00506 D46 1.18170 -0.00067 0.00000 -0.01085 -0.01075 1.17095 D47 -2.44678 0.01354 0.00000 0.00764 0.00726 -2.43952 D48 -0.54660 0.01127 0.00000 0.00578 0.00567 -0.54093 D49 1.83111 0.00609 0.00000 0.00681 0.00669 1.83781 D50 -2.26901 -0.00276 0.00000 -0.03188 -0.03158 -2.30059 D51 1.95603 -0.00693 0.00000 -0.03245 -0.03275 1.92328 D52 -0.19310 0.00006 0.00000 -0.02089 -0.02064 -0.21374 D53 0.49016 0.01052 0.00000 0.02691 0.02703 0.51719 D54 2.54407 0.00667 0.00000 0.03234 0.03240 2.57647 D55 -1.61506 0.00809 0.00000 0.03631 0.03647 -1.57859 D56 -1.52377 0.00381 0.00000 0.03148 0.03150 -1.49228 D57 0.53013 -0.00003 0.00000 0.03691 0.03688 0.56701 D58 2.65419 0.00139 0.00000 0.04088 0.04094 2.69513 D59 2.58323 0.00035 0.00000 0.02988 0.03015 2.61339 D60 -1.64604 -0.00350 0.00000 0.03531 0.03553 -1.61051 D61 0.47801 -0.00207 0.00000 0.03928 0.03960 0.51761 D62 0.56694 -0.01509 0.00000 -0.00441 -0.00374 0.56320 D63 1.92315 0.00778 0.00000 -0.01321 -0.01242 1.91073 D64 -1.29572 -0.01047 0.00000 0.01070 0.01128 -1.28443 D65 2.61799 -0.00834 0.00000 0.00955 0.00976 2.62775 D66 -2.30899 0.01454 0.00000 0.00075 0.00108 -2.30790 D67 0.75533 -0.00372 0.00000 0.02466 0.02479 0.78012 D68 -1.47640 -0.00358 0.00000 0.01628 0.01630 -1.46010 D69 -0.12019 0.01930 0.00000 0.00747 0.00762 -0.11257 D70 2.94413 0.00105 0.00000 0.03139 0.03133 2.97545 D71 0.92402 0.00436 0.00000 0.00303 0.00292 0.92695 D72 2.87613 0.00088 0.00000 0.01710 0.01706 2.89318 D73 -0.61466 -0.01903 0.00000 -0.08567 -0.08488 -0.69954 D74 -1.17357 0.00474 0.00000 0.01388 0.01364 -1.15993 D75 0.77853 0.00126 0.00000 0.02795 0.02777 0.80630 D76 -2.71225 -0.01865 0.00000 -0.07481 -0.07417 -2.78642 D77 3.05977 0.00727 0.00000 0.01058 0.01039 3.07016 D78 -1.27131 0.00379 0.00000 0.02465 0.02452 -1.24679 D79 1.52109 -0.01612 0.00000 -0.07812 -0.07742 1.44367 D80 1.75106 -0.01301 0.00000 -0.02909 -0.02893 1.72213 D81 -1.29071 -0.00952 0.00000 -0.00809 -0.00796 -1.29867 D82 -2.89835 0.01838 0.00000 0.06301 0.06228 -2.83607 D83 0.34307 0.02188 0.00000 0.08402 0.08325 0.42632 D84 -0.13752 -0.00261 0.00000 -0.04940 -0.04937 -0.18689 D85 3.10390 0.00089 0.00000 -0.02839 -0.02840 3.07550 D86 3.14041 -0.00473 0.00000 -0.02979 -0.02995 3.11046 D87 0.06798 -0.00184 0.00000 -0.03443 -0.03497 0.03302 D88 0.09714 -0.00126 0.00000 -0.00863 -0.00873 0.08841 D89 -2.97529 0.00162 0.00000 -0.01328 -0.01374 -2.98904 D90 1.15025 0.00924 0.00000 -0.01524 -0.01502 1.13523 D91 -0.17396 -0.02112 0.00000 -0.01400 -0.01386 -0.18782 D92 3.04946 -0.00182 0.00000 -0.03963 -0.03917 3.01029 D93 -1.92090 0.01216 0.00000 -0.02016 -0.02030 -1.94120 D94 3.03807 -0.01820 0.00000 -0.01893 -0.01915 3.01892 D95 -0.02169 0.00110 0.00000 -0.04455 -0.04445 -0.06615 Item Value Threshold Converged? Maximum Force 0.147714 0.000450 NO RMS Force 0.018988 0.000300 NO Maximum Displacement 0.128104 0.001800 NO RMS Displacement 0.034863 0.001200 NO Predicted change in Energy=-5.082003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.201173 -1.212247 1.226793 2 6 0 -2.546515 0.133764 1.001991 3 8 0 -3.086215 0.723126 1.921524 4 6 0 -2.085327 0.552316 -0.374934 5 1 0 -2.488189 1.445067 -0.880402 6 6 0 -1.532317 -0.601497 -0.962385 7 1 0 -1.126584 -0.763537 -1.953686 8 6 0 -1.559070 -1.698554 0.043436 9 8 0 -1.179757 -2.859447 0.063267 10 6 0 0.354532 -0.416271 0.599018 11 1 0 -0.529041 -1.069665 0.804848 12 1 0 1.230543 -0.851660 1.148316 13 6 0 -0.054952 0.913884 1.177975 14 1 0 -0.755161 0.717107 2.038624 15 1 0 0.840657 1.460937 1.575205 16 6 0 -0.750171 1.782889 0.179487 17 1 0 -1.270719 2.640659 0.643134 18 6 0 -0.286894 1.824881 -1.144092 19 1 0 -0.576283 2.641039 -1.819310 20 6 0 0.436770 0.726323 -1.638893 21 1 0 0.778329 0.738354 -2.685281 22 6 0 0.646500 -0.378668 -0.845650 23 1 0 1.101655 -1.290976 -1.255507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407673 0.000000 3 O 2.238665 1.218263 0.000000 4 C 2.385923 1.511225 2.510910 0.000000 5 H 3.403523 2.294847 2.954594 1.102181 0.000000 6 C 2.369153 2.329802 3.533575 1.407907 2.260274 7 H 3.386964 3.399614 4.589942 2.267844 2.807817 8 C 1.431476 2.291564 3.424021 2.349126 3.405744 9 O 2.260608 3.421775 4.463466 3.556993 4.596885 10 C 2.749419 2.980100 3.858236 2.799938 3.705985 11 H 1.730432 2.357395 3.316655 2.538648 3.605858 12 H 3.451500 3.906230 4.659634 3.909786 4.818674 13 C 3.021437 2.616762 3.126948 2.581604 3.231055 14 H 2.544097 2.150314 2.334001 2.760753 3.471891 15 H 4.064485 3.682784 4.010564 3.631806 4.136602 16 C 3.488997 2.573515 3.100789 1.898509 2.063540 17 H 4.006406 2.835658 2.933810 2.461956 2.287539 18 C 4.302290 3.545622 4.295120 2.333535 2.249331 19 H 5.173666 4.257696 4.896119 2.954014 2.442801 20 C 4.350742 4.028075 5.008792 2.826455 3.106008 21 H 5.290236 5.001609 6.013118 3.684134 3.798311 22 C 3.619270 3.724474 4.775391 2.924241 3.626774 23 H 4.132394 4.520545 5.629244 3.785497 4.529196 6 7 8 9 10 6 C 0.000000 7 H 1.083306 0.000000 8 C 1.488599 2.247175 0.000000 9 O 2.504915 2.909255 1.221452 0.000000 10 C 2.456112 2.971631 2.369555 2.934311 0.000000 11 H 2.085392 2.839063 1.426958 2.043696 1.118030 12 H 3.485833 3.896951 3.117680 3.319350 1.121912 13 C 3.010005 3.710719 3.220929 4.092162 1.507376 14 H 3.368790 4.274202 3.234573 4.107804 2.142062 15 H 4.040298 4.612092 4.252927 5.003373 2.170983 16 C 2.756977 3.343112 3.576769 4.663618 2.496533 17 H 3.627354 4.284017 4.389938 5.531337 3.462399 18 C 2.733387 2.839089 3.929790 4.919131 2.910776 19 H 3.487457 3.451380 4.823667 5.844966 4.007726 20 C 2.469428 2.182397 3.562814 4.285821 2.514066 21 H 3.178467 2.533693 4.341412 4.932828 3.507047 22 C 2.193291 2.125958 2.719764 3.211792 1.474355 23 H 2.738451 2.393887 2.988784 3.066611 2.182330 11 12 13 14 15 11 H 0.000000 12 H 1.805998 0.000000 13 C 2.073271 2.184153 0.000000 14 H 2.183092 2.682666 1.126823 0.000000 15 H 2.978837 2.383768 1.122129 1.820625 0.000000 16 C 2.928658 3.435506 1.495151 2.142967 2.140658 17 H 3.787181 4.325252 2.178508 2.431716 2.591990 18 C 3.497913 3.836876 2.505136 3.402369 2.966210 19 H 4.545081 4.926496 3.498366 4.314761 3.863042 20 C 3.182803 3.299793 2.865609 3.865865 3.321627 21 H 4.142360 4.174818 3.955998 4.966621 4.321776 22 C 2.140915 2.130898 2.501556 3.388866 3.046700 23 H 2.636894 2.447034 3.481521 4.281526 3.956523 16 17 18 19 20 16 C 0.000000 17 H 1.105309 0.000000 18 C 1.402943 2.197176 0.000000 19 H 2.182166 2.558490 1.098080 0.000000 20 C 2.414884 3.433343 1.405470 2.173698 0.000000 21 H 3.410903 4.346919 2.165758 2.491002 1.100789 22 C 2.770185 3.874086 2.411622 3.400271 1.376309 23 H 3.864856 4.968979 3.413070 4.312088 2.158369 21 22 23 21 H 0.000000 22 C 2.156238 0.000000 23 H 2.503393 1.098843 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -1.971592 -0.068418 0.127464 2 6 0 -1.317951 1.099532 -0.308645 3 8 0 -1.813933 2.162171 0.021452 4 6 0 -0.065780 0.726258 -1.067944 5 1 0 0.443416 1.435299 -1.740835 6 6 0 -0.052697 -0.680629 -1.119904 7 1 0 0.635445 -1.362627 -1.604559 8 6 0 -1.213860 -1.189456 -0.339696 9 8 0 -1.634244 -2.297213 -0.042886 10 6 0 0.439674 -0.702708 1.286249 11 1 0 -0.600696 -0.800303 0.888636 12 1 0 0.467242 -1.211413 2.285822 13 6 0 0.621979 0.787649 1.419605 14 1 0 -0.387728 1.243907 1.624666 15 1 0 1.294094 1.024356 2.286441 16 6 0 1.189310 1.407630 0.182982 17 1 0 1.095477 2.508884 0.170988 18 6 0 2.203163 0.742800 -0.522958 19 1 0 2.830878 1.276600 -1.248777 20 6 0 2.307886 -0.652944 -0.395368 21 1 0 3.081718 -1.185882 -0.968862 22 6 0 1.404973 -1.347311 0.377179 23 1 0 1.398119 -2.446067 0.389227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2555156 1.0222585 0.7359622 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 483.4615280616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 -0.003673 -0.011855 -0.027275 Ang= -3.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.635462405015E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.044276570 -0.002706835 0.003970093 2 6 -0.013607085 -0.006019226 -0.012112368 3 8 -0.006735850 0.000872234 0.003356871 4 6 -0.024516038 -0.000630290 0.014019511 5 1 -0.025524832 -0.014732208 -0.005218923 6 6 -0.017117012 -0.013696926 -0.011821995 7 1 -0.024912175 -0.008782991 -0.014151173 8 6 -0.056316213 -0.023396709 -0.031945087 9 8 -0.009236073 -0.015922533 -0.003843002 10 6 0.054805074 0.025749168 0.021661905 11 1 0.076761015 0.006437501 0.035621555 12 1 0.001317818 0.001744831 0.002056071 13 6 0.013780456 0.012490217 0.007345322 14 1 0.008580935 0.004394849 0.006641707 15 1 0.000366488 0.000957089 0.000879063 16 6 0.013746525 -0.003657406 0.000631179 17 1 -0.002298680 0.000804979 -0.004030782 18 6 0.033964272 0.010720436 -0.006160986 19 1 0.000574721 0.001235851 0.000279887 20 6 0.018594301 0.031296871 -0.003165793 21 1 -0.000324424 -0.000785169 -0.000366593 22 6 0.000103636 -0.004532852 -0.001555392 23 1 0.002269710 -0.001840880 -0.002091068 ------------------------------------------------------------------- Cartesian Forces: Max 0.076761015 RMS 0.019226217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106031737 RMS 0.013511153 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07731 0.00069 0.00771 0.01060 0.01258 Eigenvalues --- 0.01531 0.01657 0.01873 0.01993 0.02216 Eigenvalues --- 0.02498 0.02662 0.02905 0.03209 0.03627 Eigenvalues --- 0.03746 0.03882 0.04051 0.04558 0.04744 Eigenvalues --- 0.04821 0.05038 0.05302 0.06063 0.07087 Eigenvalues --- 0.08121 0.08335 0.09047 0.09389 0.10126 Eigenvalues --- 0.10866 0.11063 0.11710 0.12991 0.14247 Eigenvalues --- 0.14851 0.16283 0.17473 0.21115 0.23663 Eigenvalues --- 0.24694 0.29933 0.31501 0.32073 0.32633 Eigenvalues --- 0.33291 0.34126 0.34534 0.34761 0.34858 Eigenvalues --- 0.35690 0.36514 0.36916 0.37985 0.40822 Eigenvalues --- 0.42584 0.45041 0.48996 0.51720 0.55409 Eigenvalues --- 0.65373 1.17874 1.188461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D69 1 0.54754 0.36522 -0.18910 0.17187 -0.16295 D16 D91 D82 D9 D12 1 -0.16295 0.16104 -0.15448 0.15364 0.14329 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00272 0.00528 0.01034 -0.07731 2 R2 0.01494 0.01747 -0.00326 0.00069 3 R3 0.00165 0.00053 0.00054 0.00771 4 R4 0.01196 -0.01768 -0.00169 0.01060 5 R5 0.01183 -0.02405 -0.00055 0.01258 6 R6 0.06308 -0.13953 -0.00202 0.01531 7 R7 -0.21015 0.54754 -0.00891 0.01657 8 R8 -0.00225 -0.01210 0.00398 0.01873 9 R9 -0.00735 0.00643 -0.00288 0.01993 10 R10 0.09053 0.36522 0.00233 0.02216 11 R11 0.00403 0.00134 -0.00453 0.02498 12 R12 0.58472 -0.00479 0.00347 0.02662 13 R13 -0.00730 0.01046 -0.00182 0.02905 14 R14 -0.00158 0.00166 0.00224 0.03209 15 R15 -0.00627 0.01285 0.00015 0.03627 16 R16 -0.00535 -0.01350 -0.00015 0.03746 17 R17 0.00224 -0.00198 -0.00419 0.03882 18 R18 -0.00365 0.00555 0.00031 0.04051 19 R19 0.01936 -0.03426 0.00534 0.04558 20 R20 0.00558 -0.00560 0.00216 0.04744 21 R21 0.06254 -0.12873 -0.00987 0.04821 22 R22 -0.00192 0.00199 -0.00371 0.05038 23 R23 -0.04416 0.10806 -0.00175 0.05302 24 R24 0.00010 0.00059 -0.01002 0.06063 25 R25 0.04012 -0.10657 0.00878 0.07087 26 R26 0.00076 -0.00124 -0.00012 0.08121 27 A1 0.00330 -0.01675 -0.01053 0.08335 28 A2 -0.00358 0.00504 -0.00676 0.09047 29 A3 0.01269 -0.01315 0.00125 0.09389 30 A4 -0.00995 0.00864 0.01358 0.10126 31 A5 -0.01781 0.00004 0.00074 0.10866 32 A6 -0.02140 0.03188 -0.00087 0.11063 33 A7 0.07804 -0.07219 0.01546 0.11710 34 A8 -0.04046 0.03939 0.01300 0.12991 35 A9 0.10681 -0.08636 0.03362 0.14247 36 A10 0.00776 -0.01861 -0.01985 0.14851 37 A11 -0.00431 0.01145 0.00415 0.16283 38 A12 0.00251 0.01872 0.06122 0.17473 39 A13 -0.03412 -0.00499 -0.04099 0.21115 40 A14 0.00219 -0.03094 -0.06397 0.23663 41 A15 0.03565 -0.05583 0.07118 0.24694 42 A16 0.04735 -0.04136 0.01423 0.29933 43 A17 0.00120 -0.01875 -0.02216 0.31501 44 A18 -0.00374 0.00630 0.00277 0.32073 45 A19 0.04228 0.00076 0.00909 0.32633 46 A20 0.00250 0.01234 -0.02234 0.33291 47 A21 -0.01571 -0.00059 -0.02081 0.34126 48 A22 -0.01325 0.00533 0.00939 0.34534 49 A23 0.00534 -0.01495 0.00456 0.34761 50 A24 -0.04045 0.00896 -0.00734 0.34858 51 A25 0.02201 0.03225 -0.00908 0.35690 52 A26 0.02199 -0.01979 -0.00389 0.36514 53 A27 -0.00035 -0.01097 0.00193 0.36916 54 A28 -0.00893 0.00543 -0.03760 0.37985 55 A29 -0.11683 0.06789 0.04451 0.40822 56 A30 -0.00743 0.01394 0.00511 0.42584 57 A31 0.00951 -0.02199 0.01437 0.45041 58 A32 -0.01685 0.02480 0.00667 0.48996 59 A33 0.01102 0.00029 -0.06849 0.51720 60 A34 -0.00471 0.01184 0.03317 0.55409 61 A35 0.00916 -0.02867 0.04776 0.65373 62 A36 0.11889 -0.08144 -0.00787 1.17874 63 A37 -0.01741 -0.01001 0.02192 1.18846 64 A38 0.10122 -0.09185 0.000001000.00000 65 A39 -0.02995 0.02353 0.000001000.00000 66 A40 -0.05159 0.03918 0.000001000.00000 67 A41 -0.01373 0.02365 0.000001000.00000 68 A42 -0.01107 0.02024 0.000001000.00000 69 A43 -0.01793 0.01834 0.000001000.00000 70 A44 0.02405 -0.03467 0.000001000.00000 71 A45 0.01895 -0.03151 0.000001000.00000 72 A46 -0.00868 0.01345 0.000001000.00000 73 A47 -0.01155 0.01981 0.000001000.00000 74 A48 0.07957 -0.05772 0.000001000.00000 75 A49 0.02845 -0.04747 0.000001000.00000 76 A50 -0.03091 -0.01136 0.000001000.00000 77 A51 0.00397 -0.00693 0.000001000.00000 78 A52 -0.00155 0.00477 0.000001000.00000 79 A53 -0.00677 0.00859 0.000001000.00000 80 D1 0.00949 0.03469 0.000001000.00000 81 D2 -0.00717 0.04535 0.000001000.00000 82 D3 -0.00863 -0.02665 0.000001000.00000 83 D4 -0.00517 -0.01644 0.000001000.00000 84 D5 -0.01129 -0.02140 0.000001000.00000 85 D6 -0.18548 0.14081 0.000001000.00000 86 D7 0.01937 -0.04422 0.000001000.00000 87 D8 -0.01239 -0.00591 0.000001000.00000 88 D9 -0.20560 0.15364 0.000001000.00000 89 D10 -0.00075 -0.03140 0.000001000.00000 90 D11 -0.03251 0.00692 0.000001000.00000 91 D12 -0.08295 0.14329 0.000001000.00000 92 D13 -0.02388 0.02561 0.000001000.00000 93 D14 -0.06429 0.06688 0.000001000.00000 94 D15 0.13151 -0.04527 0.000001000.00000 95 D16 0.19057 -0.16295 0.000001000.00000 96 D17 0.15016 -0.12168 0.000001000.00000 97 D18 -0.00053 0.06846 0.000001000.00000 98 D19 0.05853 -0.04922 0.000001000.00000 99 D20 0.01812 -0.00795 0.000001000.00000 100 D21 0.02081 -0.01040 0.000001000.00000 101 D22 0.00909 0.00143 0.000001000.00000 102 D23 -0.00898 0.01039 0.000001000.00000 103 D24 0.00391 -0.01054 0.000001000.00000 104 D25 -0.00781 0.00129 0.000001000.00000 105 D26 -0.02587 0.01025 0.000001000.00000 106 D27 0.00484 -0.00581 0.000001000.00000 107 D28 -0.00689 0.00601 0.000001000.00000 108 D29 -0.02495 0.01497 0.000001000.00000 109 D30 0.02129 -0.00070 0.000001000.00000 110 D31 0.01687 -0.01370 0.000001000.00000 111 D32 -0.01795 -0.00264 0.000001000.00000 112 D33 0.07352 -0.10464 0.000001000.00000 113 D34 0.06910 -0.11764 0.000001000.00000 114 D35 0.03428 -0.10658 0.000001000.00000 115 D36 0.00278 -0.01809 0.000001000.00000 116 D37 -0.00164 -0.03109 0.000001000.00000 117 D38 -0.03301 0.01452 0.000001000.00000 118 D39 -0.01163 -0.00361 0.000001000.00000 119 D40 -0.01117 0.00317 0.000001000.00000 120 D41 -0.02710 0.02066 0.000001000.00000 121 D42 -0.00571 0.00253 0.000001000.00000 122 D43 -0.00526 0.00931 0.000001000.00000 123 D44 -0.04585 0.00955 0.000001000.00000 124 D45 -0.02446 -0.00858 0.000001000.00000 125 D46 -0.02400 -0.00180 0.000001000.00000 126 D47 0.07439 -0.04905 0.000001000.00000 127 D48 0.07715 -0.06843 0.000001000.00000 128 D49 0.07202 -0.05450 0.000001000.00000 129 D50 -0.08437 0.02446 0.000001000.00000 130 D51 -0.09215 0.04911 0.000001000.00000 131 D52 -0.06888 0.02057 0.000001000.00000 132 D53 -0.00699 -0.00685 0.000001000.00000 133 D54 0.00727 -0.01064 0.000001000.00000 134 D55 0.01417 -0.04611 0.000001000.00000 135 D56 -0.00093 0.01448 0.000001000.00000 136 D57 0.01333 0.01069 0.000001000.00000 137 D58 0.02023 -0.02477 0.000001000.00000 138 D59 -0.01136 0.04116 0.000001000.00000 139 D60 0.00290 0.03737 0.000001000.00000 140 D61 0.00979 0.00191 0.000001000.00000 141 D62 0.02006 -0.02805 0.000001000.00000 142 D63 0.11126 -0.12626 0.000001000.00000 143 D64 0.01858 0.01045 0.000001000.00000 144 D65 0.03974 -0.03365 0.000001000.00000 145 D66 0.13094 -0.13186 0.000001000.00000 146 D67 0.03827 0.00484 0.000001000.00000 147 D68 0.06198 -0.06474 0.000001000.00000 148 D69 0.15319 -0.16295 0.000001000.00000 149 D70 0.06051 -0.02625 0.000001000.00000 150 D71 -0.00731 0.02497 0.000001000.00000 151 D72 0.02468 -0.02087 0.000001000.00000 152 D73 -0.18450 0.17187 0.000001000.00000 153 D74 0.01569 -0.01594 0.000001000.00000 154 D75 0.04768 -0.06177 0.000001000.00000 155 D76 -0.16149 0.13096 0.000001000.00000 156 D77 -0.00001 -0.00680 0.000001000.00000 157 D78 0.03197 -0.05264 0.000001000.00000 158 D79 -0.17720 0.14009 0.000001000.00000 159 D80 -0.03021 -0.01073 0.000001000.00000 160 D81 0.01510 -0.04535 0.000001000.00000 161 D82 0.16122 -0.15448 0.000001000.00000 162 D83 0.20653 -0.18910 0.000001000.00000 163 D84 -0.07265 0.05642 0.000001000.00000 164 D85 -0.02734 0.02180 0.000001000.00000 165 D86 -0.07263 0.06011 0.000001000.00000 166 D87 -0.04954 0.02846 0.000001000.00000 167 D88 -0.02532 0.02198 0.000001000.00000 168 D89 -0.00223 -0.00967 0.000001000.00000 169 D90 -0.02585 0.05789 0.000001000.00000 170 D91 -0.14317 0.16104 0.000001000.00000 171 D92 -0.04556 0.01695 0.000001000.00000 172 D93 -0.00353 0.02765 0.000001000.00000 173 D94 -0.12084 0.13081 0.000001000.00000 174 D95 -0.02323 -0.01328 0.000001000.00000 RFO step: Lambda0=1.358693802D-03 Lambda=-8.74549623D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.03749336 RMS(Int)= 0.00330686 Iteration 2 RMS(Cart)= 0.00407939 RMS(Int)= 0.00031560 Iteration 3 RMS(Cart)= 0.00000750 RMS(Int)= 0.00031545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66012 0.00113 0.00000 -0.00444 -0.00490 2.65521 R2 2.70510 0.01955 0.00000 -0.00093 -0.00110 2.70399 R3 2.30218 0.00594 0.00000 0.00248 0.00248 2.30466 R4 2.85580 0.00314 0.00000 -0.01808 -0.01821 2.83759 R5 2.08282 -0.00021 0.00000 -0.00524 -0.00524 2.07758 R6 2.66056 0.01489 0.00000 0.01984 0.02002 2.68058 R7 3.58766 0.07005 0.00000 0.08061 0.08037 3.66804 R8 2.04715 0.00493 0.00000 0.00347 0.00347 2.05062 R9 2.81304 0.01146 0.00000 -0.00925 -0.00959 2.80345 R10 4.14472 0.06204 0.00000 0.07966 0.08003 4.22474 R11 2.30821 0.01220 0.00000 0.00030 0.00030 2.30851 R12 2.69656 0.10603 0.00000 0.24735 0.24753 2.94409 R13 2.11277 0.02896 0.00000 0.01052 0.01079 2.12356 R14 2.12011 0.00136 0.00000 -0.00164 -0.00164 2.11847 R15 2.84853 0.00651 0.00000 0.01062 0.01099 2.85952 R16 2.78613 0.00772 0.00000 0.01071 0.01063 2.79676 R17 2.12939 -0.00103 0.00000 0.00197 0.00197 2.13136 R18 2.12052 0.00107 0.00000 0.00039 0.00039 2.12090 R19 2.82543 0.01823 0.00000 0.00873 0.00899 2.83441 R20 2.08873 0.00002 0.00000 -0.00183 -0.00183 2.08690 R21 2.65118 0.01333 0.00000 0.01084 0.01070 2.66188 R22 2.07507 0.00059 0.00000 0.00140 0.00140 2.07647 R23 2.65595 -0.01303 0.00000 -0.02631 -0.02647 2.62948 R24 2.08019 0.00024 0.00000 0.00040 0.00040 2.08059 R25 2.60085 0.01502 0.00000 0.01572 0.01571 2.61655 R26 2.07651 0.00325 0.00000 0.00368 0.00368 2.08019 A1 1.87850 -0.00114 0.00000 0.00087 0.00080 1.87930 A2 2.03837 -0.00324 0.00000 -0.00319 -0.00325 2.03512 A3 1.91290 0.00414 0.00000 0.00231 0.00227 1.91517 A4 2.33080 -0.00073 0.00000 0.00170 0.00165 2.33244 A5 2.13015 -0.00606 0.00000 -0.01033 -0.01184 2.11831 A6 1.84737 0.00160 0.00000 0.00157 0.00165 1.84902 A7 1.69921 0.02067 0.00000 0.02666 0.02663 1.72584 A8 2.23447 -0.00300 0.00000 -0.01391 -0.01424 2.22023 A9 1.43636 0.01029 0.00000 0.04042 0.04082 1.47717 A10 1.95715 -0.01296 0.00000 -0.01437 -0.01454 1.94261 A11 2.28037 0.00052 0.00000 -0.00332 -0.00348 2.27689 A12 1.89123 -0.00355 0.00000 -0.00717 -0.00751 1.88372 A13 1.85952 -0.00385 0.00000 -0.01320 -0.01281 1.84671 A14 2.11156 0.00311 0.00000 0.01086 0.01004 2.12160 A15 1.25754 0.00407 0.00000 0.03507 0.03477 1.29231 A16 1.62759 0.01201 0.00000 0.02553 0.02546 1.65305 A17 1.89258 -0.00162 0.00000 0.00231 0.00256 1.89514 A18 2.03617 0.00235 0.00000 -0.00389 -0.00437 2.03180 A19 1.30048 0.02656 0.00000 0.03642 0.03627 1.33675 A20 2.35438 -0.00090 0.00000 0.00128 0.00111 2.35549 A21 1.59357 -0.00793 0.00000 -0.00860 -0.00902 1.58455 A22 1.75793 0.00201 0.00000 0.00438 0.00491 1.76284 A23 1.87564 0.00462 0.00000 0.00135 0.00096 1.87660 A24 1.80319 -0.00333 0.00000 -0.01022 -0.00935 1.79384 A25 1.93029 -0.00363 0.00000 -0.00355 -0.00392 1.92637 A26 1.94606 0.00283 0.00000 0.01370 0.01378 1.95983 A27 1.91242 0.00142 0.00000 0.00972 0.00994 1.92236 A28 1.99066 -0.00186 0.00000 -0.01168 -0.01227 1.97839 A29 2.38881 -0.00189 0.00000 -0.02157 -0.02141 2.36740 A30 1.88395 0.00054 0.00000 -0.00010 0.00009 1.88404 A31 1.92767 0.00401 0.00000 0.01052 0.01032 1.93799 A32 1.96351 -0.00560 0.00000 -0.00390 -0.00388 1.95963 A33 1.88675 -0.00426 0.00000 -0.00412 -0.00413 1.88261 A34 1.89930 0.00375 0.00000 0.00292 0.00286 1.90216 A35 1.90093 0.00155 0.00000 -0.00539 -0.00533 1.89561 A36 1.71661 0.01542 0.00000 0.03170 0.03189 1.74850 A37 1.86953 -0.00972 0.00000 -0.02465 -0.02472 1.84481 A38 1.54692 0.00852 0.00000 0.02977 0.02984 1.57676 A39 1.97132 0.00003 0.00000 0.00594 0.00604 1.97737 A40 2.08735 -0.00364 0.00000 -0.01001 -0.01097 2.07638 A41 2.12708 -0.00305 0.00000 -0.01360 -0.01357 2.11350 A42 2.11220 -0.00145 0.00000 -0.00660 -0.00659 2.10562 A43 2.07005 0.00181 0.00000 -0.00045 -0.00073 2.06932 A44 2.09459 -0.00074 0.00000 0.00474 0.00477 2.09936 A45 2.07816 0.00178 0.00000 0.00929 0.00929 2.08746 A46 2.09798 -0.00290 0.00000 -0.00540 -0.00550 2.09248 A47 2.10524 0.00098 0.00000 -0.00454 -0.00450 2.10074 A48 1.42310 0.01491 0.00000 0.03682 0.03691 1.46001 A49 1.47014 0.00681 0.00000 0.02211 0.02181 1.49195 A50 1.88313 -0.00895 0.00000 -0.01764 -0.01738 1.86574 A51 2.15922 0.00358 0.00000 0.00734 0.00664 2.16586 A52 2.01123 -0.00222 0.00000 -0.00049 -0.00076 2.01047 A53 2.11148 -0.00206 0.00000 -0.00913 -0.00919 2.10229 D1 -3.11881 0.00051 0.00000 -0.00242 -0.00234 -3.12115 D2 -0.02109 0.00373 0.00000 0.01382 0.01374 -0.00735 D3 -0.01776 -0.00896 0.00000 -0.01527 -0.01521 -0.03297 D4 3.13326 0.00676 0.00000 0.01096 0.01090 -3.13902 D5 1.48551 -0.00779 0.00000 -0.01254 -0.01298 1.47253 D6 2.82745 -0.01559 0.00000 -0.06584 -0.06550 2.76195 D7 0.05343 0.00314 0.00000 -0.00740 -0.00736 0.04607 D8 -1.96363 0.00886 0.00000 -0.00241 -0.00234 -1.96597 D9 -0.36820 -0.01166 0.00000 -0.04600 -0.04579 -0.41399 D10 3.14098 0.00707 0.00000 0.01243 0.01235 -3.12986 D11 1.12391 0.01279 0.00000 0.01743 0.01737 1.14128 D12 3.08683 -0.02126 0.00000 -0.05789 -0.05763 3.02920 D13 -0.06257 -0.00832 0.00000 -0.00193 -0.00190 -0.06447 D14 -1.79503 -0.01894 0.00000 -0.02269 -0.02260 -1.81763 D15 0.34225 -0.00026 0.00000 0.00389 0.00400 0.34625 D16 -2.80715 0.01268 0.00000 0.05985 0.05973 -2.74742 D17 1.74357 0.00206 0.00000 0.03909 0.03903 1.78261 D18 -1.36338 -0.00187 0.00000 -0.03219 -0.03210 -1.39548 D19 1.77041 0.01107 0.00000 0.02378 0.02363 1.79404 D20 0.03794 0.00045 0.00000 0.00302 0.00293 0.04088 D21 0.85197 0.00701 0.00000 0.00674 0.00631 0.85828 D22 -1.19409 0.00362 0.00000 -0.00516 -0.00527 -1.19936 D23 2.94155 0.00552 0.00000 0.00302 0.00323 2.94478 D24 2.97249 -0.00005 0.00000 -0.00305 -0.00296 2.96953 D25 0.92643 -0.00345 0.00000 -0.01495 -0.01454 0.91189 D26 -1.22112 -0.00155 0.00000 -0.00677 -0.00604 -1.22715 D27 -1.07615 -0.00099 0.00000 -0.00371 -0.00390 -1.08005 D28 -3.12221 -0.00438 0.00000 -0.01561 -0.01549 -3.13770 D29 1.01343 -0.00248 0.00000 -0.00743 -0.00698 1.00645 D30 0.05248 0.01087 0.00000 0.01032 0.01024 0.06271 D31 -3.10101 -0.00893 0.00000 -0.02281 -0.02286 -3.12387 D32 -1.24080 -0.01461 0.00000 -0.02506 -0.02484 -1.26564 D33 -3.09602 0.02231 0.00000 0.05978 0.05993 -3.03609 D34 0.03368 0.00251 0.00000 0.02665 0.02684 0.06052 D35 1.89388 -0.00317 0.00000 0.02440 0.02486 1.91875 D36 1.94832 0.01059 0.00000 0.00443 0.00457 1.95289 D37 -1.20517 -0.00922 0.00000 -0.02870 -0.02852 -1.23369 D38 1.10739 -0.00193 0.00000 -0.00506 -0.00442 1.10296 D39 -1.08096 -0.00049 0.00000 0.00140 0.00105 -1.07991 D40 3.09505 0.00020 0.00000 0.00535 0.00534 3.10039 D41 -2.93855 -0.00019 0.00000 -0.00190 -0.00157 -2.94012 D42 1.15628 0.00125 0.00000 0.00456 0.00391 1.16019 D43 -0.95089 0.00194 0.00000 0.00851 0.00820 -0.94270 D44 -0.81671 -0.00158 0.00000 -0.00385 -0.00269 -0.81940 D45 -3.00506 -0.00014 0.00000 0.00261 0.00278 -3.00227 D46 1.17095 0.00055 0.00000 0.00656 0.00707 1.17802 D47 -2.43952 0.01023 0.00000 0.02833 0.02806 -2.41145 D48 -0.54093 0.00893 0.00000 0.03062 0.03062 -0.51031 D49 1.83781 0.00609 0.00000 0.03041 0.03022 1.86802 D50 -2.30059 -0.00286 0.00000 -0.02269 -0.02230 -2.32290 D51 1.92328 -0.00648 0.00000 -0.03391 -0.03384 1.88945 D52 -0.21374 -0.00040 0.00000 -0.01210 -0.01191 -0.22566 D53 0.51719 0.00732 0.00000 0.00527 0.00525 0.52244 D54 2.57647 0.00475 0.00000 0.00617 0.00616 2.58263 D55 -1.57859 0.00573 0.00000 0.00410 0.00401 -1.57458 D56 -1.49228 0.00250 0.00000 0.00315 0.00317 -1.48911 D57 0.56701 -0.00007 0.00000 0.00406 0.00408 0.57109 D58 2.69513 0.00091 0.00000 0.00198 0.00192 2.69706 D59 2.61339 -0.00027 0.00000 -0.01195 -0.01177 2.60161 D60 -1.61051 -0.00283 0.00000 -0.01104 -0.01086 -1.62137 D61 0.51761 -0.00186 0.00000 -0.01312 -0.01301 0.50460 D62 0.56320 -0.01022 0.00000 -0.01484 -0.01384 0.54936 D63 1.91073 0.00784 0.00000 0.03679 0.03758 1.94831 D64 -1.28443 -0.00705 0.00000 -0.01183 -0.01133 -1.29577 D65 2.62775 -0.00587 0.00000 -0.00931 -0.00889 2.61886 D66 -2.30790 0.01219 0.00000 0.04231 0.04253 -2.26538 D67 0.78012 -0.00270 0.00000 -0.00630 -0.00638 0.77374 D68 -1.46010 -0.00236 0.00000 0.00792 0.00812 -1.45198 D69 -0.11257 0.01570 0.00000 0.05955 0.05953 -0.05303 D70 2.97545 0.00081 0.00000 0.01093 0.01063 2.98608 D71 0.92695 0.00328 0.00000 0.00465 0.00475 0.93170 D72 2.89318 0.00026 0.00000 -0.00488 -0.00451 2.88867 D73 -0.69954 -0.01489 0.00000 -0.04650 -0.04611 -0.74565 D74 -1.15993 0.00360 0.00000 0.00527 0.00516 -1.15477 D75 0.80630 0.00059 0.00000 -0.00427 -0.00410 0.80220 D76 -2.78642 -0.01457 0.00000 -0.04588 -0.04570 -2.83212 D77 3.07016 0.00572 0.00000 0.01160 0.01150 3.08165 D78 -1.24679 0.00270 0.00000 0.00206 0.00224 -1.24456 D79 1.44367 -0.01245 0.00000 -0.03955 -0.03936 1.40431 D80 1.72213 -0.00868 0.00000 -0.01558 -0.01561 1.70652 D81 -1.29867 -0.00508 0.00000 0.00604 0.00611 -1.29255 D82 -2.83607 0.01372 0.00000 0.03730 0.03702 -2.79905 D83 0.42632 0.01732 0.00000 0.05891 0.05875 0.48507 D84 -0.18689 -0.00204 0.00000 -0.00291 -0.00269 -0.18958 D85 3.07550 0.00156 0.00000 0.01870 0.01903 3.09453 D86 3.11046 -0.00449 0.00000 -0.02392 -0.02424 3.08622 D87 0.03302 -0.00193 0.00000 -0.01231 -0.01261 0.02041 D88 0.08841 -0.00087 0.00000 -0.00173 -0.00179 0.08662 D89 -2.98904 0.00168 0.00000 0.00988 0.00984 -2.97919 D90 1.13523 0.00573 0.00000 0.00894 0.00888 1.14412 D91 -0.18782 -0.01654 0.00000 -0.05023 -0.05033 -0.23815 D92 3.01029 -0.00083 0.00000 0.00077 0.00074 3.01103 D93 -1.94120 0.00830 0.00000 0.02022 0.02010 -1.92111 D94 3.01892 -0.01397 0.00000 -0.03896 -0.03912 2.97980 D95 -0.06615 0.00174 0.00000 0.01205 0.01195 -0.05420 Item Value Threshold Converged? Maximum Force 0.106032 0.000450 NO RMS Force 0.013511 0.000300 NO Maximum Displacement 0.157045 0.001800 NO RMS Displacement 0.040397 0.001200 NO Predicted change in Energy=-4.496151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.279509 -1.240406 1.204261 2 6 0 -2.599913 0.110585 0.988834 3 8 0 -3.158622 0.691996 1.903801 4 6 0 -2.118064 0.535689 -0.368322 5 1 0 -2.551095 1.405419 -0.882860 6 6 0 -1.561259 -0.624478 -0.965083 7 1 0 -1.185718 -0.788279 -1.969907 8 6 0 -1.612963 -1.720977 0.032842 9 8 0 -1.262862 -2.891244 0.048354 10 6 0 0.413833 -0.400620 0.617855 11 1 0 -0.467311 -1.056953 0.853663 12 1 0 1.304469 -0.828096 1.147735 13 6 0 -0.004267 0.937993 1.186240 14 1 0 -0.683846 0.745266 2.065507 15 1 0 0.884826 1.513360 1.557860 16 6 0 -0.733244 1.779768 0.181387 17 1 0 -1.263568 2.637045 0.632382 18 6 0 -0.248787 1.837489 -1.140027 19 1 0 -0.539243 2.660550 -1.807568 20 6 0 0.461425 0.748735 -1.636399 21 1 0 0.802567 0.753431 -2.683204 22 6 0 0.656231 -0.368318 -0.841783 23 1 0 1.107537 -1.280131 -1.262088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405078 0.000000 3 O 2.235258 1.219573 0.000000 4 C 2.377729 1.501588 2.503944 0.000000 5 H 3.380861 2.276448 2.939989 1.099406 0.000000 6 C 2.366707 2.331718 3.537678 1.418500 2.259871 7 H 3.387645 3.400302 4.592296 2.277550 2.803254 8 C 1.430892 2.289675 3.422278 2.347041 3.390126 9 O 2.257201 3.418068 4.458274 3.556524 4.581268 10 C 2.881527 3.079224 3.950936 2.873973 3.782158 11 H 1.854894 2.435038 3.377094 2.598989 3.663461 12 H 3.608059 4.018778 4.775091 3.983977 4.896660 13 C 3.149996 2.731475 3.244282 2.654554 3.314513 14 H 2.689011 2.287654 2.480625 2.832743 3.551801 15 H 4.209665 3.799339 4.140505 3.699104 4.215960 16 C 3.543820 2.631083 3.167398 1.941041 2.139472 17 H 4.048927 2.880257 2.998491 2.479369 2.338929 18 C 4.369549 3.611377 4.363964 2.405080 2.356574 19 H 5.226576 4.309124 4.950819 3.013161 2.545189 20 C 4.420266 4.082999 5.063692 2.882217 3.174008 21 H 5.346677 5.047176 6.060973 3.733118 3.861784 22 C 3.683123 3.766030 4.818256 2.956029 3.665347 23 H 4.190052 4.554770 5.666767 3.807955 4.554292 6 7 8 9 10 6 C 0.000000 7 H 1.085142 0.000000 8 C 1.483523 2.250216 0.000000 9 O 2.500865 2.915784 1.221612 0.000000 10 C 2.541022 3.066815 2.488672 3.055952 0.000000 11 H 2.166009 2.925892 1.557946 2.155469 1.123741 12 H 3.566211 3.990277 3.248329 3.472234 1.121045 13 C 3.081190 3.786438 3.314869 4.188306 1.513193 14 H 3.439554 4.346056 3.328265 4.198616 2.147941 15 H 4.113262 4.693595 4.361831 5.127545 2.183750 16 C 2.789337 3.380483 3.612643 4.702824 2.502076 17 H 3.643905 4.302420 4.412923 5.559054 3.470057 18 C 2.795437 2.908814 3.987391 4.980112 2.922045 19 H 3.541991 3.512648 4.872142 5.898346 4.020173 20 C 2.535277 2.277437 3.631657 4.365892 2.530800 21 H 3.230827 2.615136 4.397088 5.001106 3.518514 22 C 2.235638 2.200410 2.782786 3.292478 1.479981 23 H 2.764157 2.449887 3.045047 3.151466 2.188367 11 12 13 14 15 11 H 0.000000 12 H 1.810541 0.000000 13 C 2.074809 2.198487 0.000000 14 H 2.182533 2.696511 1.127866 0.000000 15 H 2.988424 2.413860 1.122334 1.818902 0.000000 16 C 2.927399 3.447762 1.499908 2.150010 2.140982 17 H 3.785316 4.343686 2.186178 2.443103 2.595145 18 C 3.521413 3.840808 2.506073 3.414334 2.944271 19 H 4.572434 4.929882 3.495181 4.323186 3.830160 20 C 3.213017 3.308856 2.867051 3.875019 3.311678 21 H 4.171272 4.174832 3.956974 4.975916 4.309395 22 C 2.147348 2.142380 2.501117 3.389426 3.057982 23 H 2.646953 2.459749 3.485756 4.287677 3.975588 16 17 18 19 20 16 C 0.000000 17 H 1.104338 0.000000 18 C 1.408605 2.193286 0.000000 19 H 2.183886 2.545301 1.098819 0.000000 20 C 2.407200 3.418872 1.391464 2.164640 0.000000 21 H 3.408514 4.337052 2.159148 2.490841 1.100999 22 C 2.755321 3.858886 2.402830 3.396460 1.384620 23 H 3.851633 4.955343 3.402068 4.305624 2.161913 21 22 23 21 H 0.000000 22 C 2.161149 0.000000 23 H 2.499590 1.100789 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.009004 -0.050793 0.156862 2 6 0 -1.349852 1.107822 -0.287407 3 8 0 -1.837799 2.175071 0.044629 4 6 0 -0.125820 0.726484 -1.069129 5 1 0 0.331997 1.419325 -1.789593 6 6 0 -0.122948 -0.691047 -1.121484 7 1 0 0.524369 -1.374384 -1.661453 8 6 0 -1.267004 -1.180203 -0.313584 9 8 0 -1.706231 -2.280836 -0.016898 10 6 0 0.539118 -0.706518 1.331722 11 1 0 -0.532422 -0.788343 1.003241 12 1 0 0.627913 -1.219639 2.324478 13 6 0 0.743256 0.789046 1.438349 14 1 0 -0.246381 1.256333 1.711007 15 1 0 1.477147 1.038672 2.249968 16 6 0 1.228805 1.389774 0.152623 17 1 0 1.142980 2.490425 0.124993 18 6 0 2.228738 0.719464 -0.578804 19 1 0 2.829396 1.255007 -1.327006 20 6 0 2.324702 -0.663702 -0.461265 21 1 0 3.065304 -1.210752 -1.064957 22 6 0 1.431783 -1.351457 0.343012 23 1 0 1.419301 -2.452162 0.348382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2451361 0.9777618 0.7176879 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.6384665996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.001136 -0.015483 0.004368 Ang= 1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.160144010376E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 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 -0.022988711 -0.003722118 -0.001898787 2 6 -0.008423712 -0.003198003 -0.005473881 3 8 -0.003462422 0.000351374 0.001925585 4 6 -0.010030615 -0.005496370 0.003013353 5 1 -0.017178583 -0.010802847 -0.004167767 6 6 -0.006483437 -0.000053748 -0.002910275 7 1 -0.019779492 -0.005489962 -0.009332882 8 6 -0.040845749 -0.013898747 -0.019854440 9 8 -0.005449503 -0.006923484 -0.000795370 10 6 0.028747550 0.019243710 0.011998828 11 1 0.052930370 -0.000425791 0.024162879 12 1 0.001101596 0.002891151 0.001134467 13 6 0.005919776 0.008813603 0.003256239 14 1 0.005126624 0.003489284 0.002989782 15 1 0.000337342 0.000041498 0.000142438 16 6 0.014017109 -0.004313811 -0.001776603 17 1 -0.002733850 0.000029739 -0.003262759 18 6 0.013139481 0.014108362 0.005122380 19 1 0.000596726 0.001293736 0.000575500 20 6 0.019408791 0.008743978 -0.000793393 21 1 -0.000228230 -0.000995626 -0.000204064 22 6 -0.004311591 -0.002814875 -0.002386517 23 1 0.000590531 -0.000871053 -0.001464711 ------------------------------------------------------------------- Cartesian Forces: Max 0.052930370 RMS 0.012140514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065462435 RMS 0.008025934 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07509 0.00074 0.00762 0.01063 0.01256 Eigenvalues --- 0.01509 0.01635 0.01894 0.01993 0.02211 Eigenvalues --- 0.02523 0.02674 0.02908 0.03235 0.03620 Eigenvalues --- 0.03743 0.03897 0.04050 0.04651 0.04753 Eigenvalues --- 0.04869 0.05057 0.05316 0.06106 0.07139 Eigenvalues --- 0.08019 0.08255 0.08807 0.09361 0.10143 Eigenvalues --- 0.10847 0.11057 0.11761 0.13105 0.13645 Eigenvalues --- 0.14856 0.15932 0.16339 0.19990 0.22743 Eigenvalues --- 0.24514 0.29988 0.31518 0.32071 0.32627 Eigenvalues --- 0.33293 0.34079 0.34499 0.34758 0.34849 Eigenvalues --- 0.35599 0.36517 0.36896 0.37657 0.40198 Eigenvalues --- 0.42594 0.44823 0.49046 0.51642 0.55081 Eigenvalues --- 0.65154 1.17875 1.187721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D91 1 0.56681 0.37473 -0.18277 0.16747 0.15729 D69 D82 D16 D9 R6 1 -0.15678 -0.15294 -0.15272 0.14850 -0.13797 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00434 0.00699 0.01154 -0.07509 2 R2 0.01038 0.01581 0.00002 0.00074 3 R3 0.00217 0.00060 0.00307 0.00762 4 R4 0.00430 -0.02027 0.00118 0.01063 5 R5 0.00888 -0.02539 0.00122 0.01256 6 R6 0.06298 -0.13797 0.00648 0.01509 7 R7 -0.16302 0.56681 0.01049 0.01635 8 R8 0.00073 -0.01226 0.00306 0.01894 9 R9 -0.00867 0.00458 -0.00370 0.01993 10 R10 0.07301 0.37473 0.00320 0.02211 11 R11 0.00333 0.00093 -0.00246 0.02523 12 R12 0.60022 0.02671 0.00320 0.02674 13 R13 -0.00305 0.00702 0.00041 0.02908 14 R14 -0.00190 0.00140 -0.00023 0.03235 15 R15 0.00019 0.01187 -0.00182 0.03620 16 R16 0.00049 -0.01481 0.00247 0.03743 17 R17 0.00218 -0.00185 -0.00125 0.03897 18 R18 -0.00299 0.00578 0.00216 0.04050 19 R19 0.02154 -0.03694 0.00190 0.04651 20 R20 0.00454 -0.00595 0.00061 0.04753 21 R21 0.05839 -0.13149 -0.00735 0.04869 22 R22 -0.00136 0.00218 -0.00119 0.05057 23 R23 -0.04719 0.10607 -0.00194 0.05316 24 R24 -0.00011 0.00068 -0.00788 0.06106 25 R25 0.04264 -0.10808 -0.00304 0.07139 26 R26 0.00251 -0.00108 -0.01721 0.08019 27 A1 0.00374 -0.01654 -0.01459 0.08255 28 A2 -0.00437 0.00499 -0.01638 0.08807 29 A3 0.01197 -0.01445 0.00273 0.09361 30 A4 -0.00784 0.00995 0.01240 0.10143 31 A5 -0.02754 0.00692 0.00155 0.10847 32 A6 -0.01844 0.03307 -0.00027 0.11057 33 A7 0.07866 -0.07341 0.01150 0.11761 34 A8 -0.04475 0.04063 0.00122 0.13105 35 A9 0.11116 -0.08297 0.04969 0.13645 36 A10 0.00010 -0.01776 -0.01724 0.14856 37 A11 -0.00742 0.01268 0.04480 0.15932 38 A12 -0.00102 0.01797 0.01185 0.16339 39 A13 -0.02981 -0.00481 0.02795 0.19990 40 A14 0.00478 -0.02627 -0.02983 0.22743 41 A15 0.05072 -0.04972 0.01931 0.24514 42 A16 0.05429 -0.03924 0.00697 0.29988 43 A17 0.00229 -0.01842 -0.01028 0.31518 44 A18 -0.00508 0.00572 0.00127 0.32071 45 A19 0.05141 0.00003 0.00318 0.32627 46 A20 0.00234 0.01217 -0.01163 0.33293 47 A21 -0.02042 0.00161 -0.01081 0.34079 48 A22 -0.00911 0.00582 0.00424 0.34499 49 A23 0.00431 -0.01609 -0.00225 0.34758 50 A24 -0.03246 0.00719 -0.00314 0.34849 51 A25 0.01605 0.03229 -0.00536 0.35599 52 A26 0.02234 -0.01898 -0.00193 0.36517 53 A27 0.00211 -0.00952 0.00309 0.36896 54 A28 -0.01306 0.00657 -0.01938 0.37657 55 A29 -0.11606 0.06198 0.01693 0.40198 56 A30 -0.00505 0.01338 0.00196 0.42594 57 A31 0.01029 -0.02012 0.00599 0.44823 58 A32 -0.01508 0.02522 0.00262 0.49046 59 A33 0.00771 -0.00005 -0.02866 0.51642 60 A34 -0.00336 0.01328 0.01308 0.55081 61 A35 0.00605 -0.03152 0.01954 0.65154 62 A36 0.11214 -0.08188 -0.00290 1.17875 63 A37 -0.02062 -0.01393 0.00969 1.18772 64 A38 0.09889 -0.09191 0.000001000.00000 65 A39 -0.02373 0.02785 0.000001000.00000 66 A40 -0.05438 0.04588 0.000001000.00000 67 A41 -0.01887 0.02187 0.000001000.00000 68 A42 -0.01194 0.01972 0.000001000.00000 69 A43 -0.01678 0.01906 0.000001000.00000 70 A44 0.02333 -0.03467 0.000001000.00000 71 A45 0.02083 -0.03095 0.000001000.00000 72 A46 -0.01102 0.01397 0.000001000.00000 73 A47 -0.01114 0.01884 0.000001000.00000 74 A48 0.08659 -0.05416 0.000001000.00000 75 A49 0.03642 -0.04595 0.000001000.00000 76 A50 -0.02991 -0.01284 0.000001000.00000 77 A51 0.00058 -0.00080 0.000001000.00000 78 A52 -0.00123 0.00624 0.000001000.00000 79 A53 -0.00934 0.00645 0.000001000.00000 80 D1 0.00686 0.03409 0.000001000.00000 81 D2 -0.00067 0.04919 0.000001000.00000 82 D3 -0.01191 -0.02795 0.000001000.00000 83 D4 -0.00151 -0.01586 0.000001000.00000 84 D5 -0.01658 -0.02139 0.000001000.00000 85 D6 -0.18805 0.13008 0.000001000.00000 86 D7 0.01198 -0.04911 0.000001000.00000 87 D8 -0.01311 -0.01142 0.000001000.00000 88 D9 -0.19717 0.14850 0.000001000.00000 89 D10 0.00285 -0.03069 0.000001000.00000 90 D11 -0.02223 0.00700 0.000001000.00000 91 D12 -0.10838 0.13595 0.000001000.00000 92 D13 -0.01857 0.02925 0.000001000.00000 93 D14 -0.06694 0.06828 0.000001000.00000 94 D15 0.10094 -0.04602 0.000001000.00000 95 D16 0.19076 -0.15272 0.000001000.00000 96 D17 0.14238 -0.11369 0.000001000.00000 97 D18 -0.02693 0.06042 0.000001000.00000 98 D19 0.06289 -0.04628 0.000001000.00000 99 D20 0.01451 -0.00725 0.000001000.00000 100 D21 0.01906 -0.00939 0.000001000.00000 101 D22 0.00603 -0.00121 0.000001000.00000 102 D23 -0.00356 0.00931 0.000001000.00000 103 D24 0.00395 -0.01168 0.000001000.00000 104 D25 -0.00909 -0.00350 0.000001000.00000 105 D26 -0.01868 0.00702 0.000001000.00000 106 D27 0.00207 -0.00567 0.000001000.00000 107 D28 -0.01097 0.00251 0.000001000.00000 108 D29 -0.02056 0.01303 0.000001000.00000 109 D30 0.01948 -0.00213 0.000001000.00000 110 D31 0.00609 -0.01786 0.000001000.00000 111 D32 -0.02771 -0.00399 0.000001000.00000 112 D33 0.10006 -0.09855 0.000001000.00000 113 D34 0.08667 -0.11427 0.000001000.00000 114 D35 0.05287 -0.10040 0.000001000.00000 115 D36 0.00740 -0.01823 0.000001000.00000 116 D37 -0.00599 -0.03395 0.000001000.00000 117 D38 -0.02883 0.01355 0.000001000.00000 118 D39 -0.00733 -0.00388 0.000001000.00000 119 D40 -0.00607 0.00453 0.000001000.00000 120 D41 -0.02558 0.02081 0.000001000.00000 121 D42 -0.00408 0.00338 0.000001000.00000 122 D43 -0.00283 0.01179 0.000001000.00000 123 D44 -0.04005 0.00850 0.000001000.00000 124 D45 -0.01855 -0.00893 0.000001000.00000 125 D46 -0.01729 -0.00052 0.000001000.00000 126 D47 0.08212 -0.04293 0.000001000.00000 127 D48 0.08608 -0.06231 0.000001000.00000 128 D49 0.08045 -0.04784 0.000001000.00000 129 D50 -0.08431 0.01935 0.000001000.00000 130 D51 -0.09579 0.04432 0.000001000.00000 131 D52 -0.06978 0.01668 0.000001000.00000 132 D53 -0.01542 -0.00785 0.000001000.00000 133 D54 -0.00324 -0.01127 0.000001000.00000 134 D55 0.00133 -0.04865 0.000001000.00000 135 D56 -0.01219 0.01536 0.000001000.00000 136 D57 -0.00001 0.01193 0.000001000.00000 137 D58 0.00455 -0.02545 0.000001000.00000 138 D59 -0.02286 0.03861 0.000001000.00000 139 D60 -0.01068 0.03518 0.000001000.00000 140 D61 -0.00611 -0.00220 0.000001000.00000 141 D62 0.02375 -0.02842 0.000001000.00000 142 D63 0.12955 -0.12298 0.000001000.00000 143 D64 0.01723 0.01043 0.000001000.00000 144 D65 0.04034 -0.03418 0.000001000.00000 145 D66 0.14613 -0.12873 0.000001000.00000 146 D67 0.03381 0.00467 0.000001000.00000 147 D68 0.06179 -0.06222 0.000001000.00000 148 D69 0.16759 -0.15678 0.000001000.00000 149 D70 0.05527 -0.02337 0.000001000.00000 150 D71 -0.00257 0.02397 0.000001000.00000 151 D72 0.02527 -0.02580 0.000001000.00000 152 D73 -0.16961 0.16747 0.000001000.00000 153 D74 0.01544 -0.01742 0.000001000.00000 154 D75 0.04328 -0.06719 0.000001000.00000 155 D76 -0.15160 0.12608 0.000001000.00000 156 D77 0.00470 -0.00708 0.000001000.00000 157 D78 0.03254 -0.05685 0.000001000.00000 158 D79 -0.16234 0.13642 0.000001000.00000 159 D80 -0.02090 -0.01232 0.000001000.00000 160 D81 0.02014 -0.04216 0.000001000.00000 161 D82 0.15742 -0.15294 0.000001000.00000 162 D83 0.19846 -0.18277 0.000001000.00000 163 D84 -0.05561 0.05830 0.000001000.00000 164 D85 -0.01458 0.02847 0.000001000.00000 165 D86 -0.06741 0.05658 0.000001000.00000 166 D87 -0.04674 0.02765 0.000001000.00000 167 D88 -0.02357 0.02230 0.000001000.00000 168 D89 -0.00289 -0.00663 0.000001000.00000 169 D90 -0.01983 0.05873 0.000001000.00000 170 D91 -0.15148 0.15729 0.000001000.00000 171 D92 -0.03404 0.01727 0.000001000.00000 172 D93 -0.00040 0.03176 0.000001000.00000 173 D94 -0.13205 0.13033 0.000001000.00000 174 D95 -0.01461 -0.00969 0.000001000.00000 RFO step: Lambda0=1.733437768D-03 Lambda=-5.01637548D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.03771966 RMS(Int)= 0.00364905 Iteration 2 RMS(Cart)= 0.00440646 RMS(Int)= 0.00039759 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00039742 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65521 0.00042 0.00000 0.00126 0.00066 2.65587 R2 2.70399 0.00652 0.00000 -0.01739 -0.01765 2.68635 R3 2.30466 0.00320 0.00000 0.00059 0.00059 2.30525 R4 2.83759 0.00308 0.00000 -0.00401 -0.00414 2.83344 R5 2.07758 0.00017 0.00000 -0.00204 -0.00204 2.07554 R6 2.68058 0.00214 0.00000 -0.00924 -0.00924 2.67133 R7 3.66804 0.04308 0.00000 0.07361 0.07317 3.74120 R8 2.05062 0.00263 0.00000 0.00318 0.00318 2.05380 R9 2.80345 0.00660 0.00000 -0.00374 -0.00423 2.79922 R10 4.22474 0.03777 0.00000 0.07095 0.07111 4.29585 R11 2.30851 0.00506 0.00000 -0.00096 -0.00096 2.30755 R12 2.94409 0.06546 0.00000 0.25156 0.25190 3.19599 R13 2.12356 0.01502 0.00000 0.00448 0.00506 2.12862 R14 2.11847 0.00031 0.00000 -0.00146 -0.00146 2.11701 R15 2.85952 0.00356 0.00000 0.00884 0.00937 2.86889 R16 2.79676 0.00406 0.00000 0.01052 0.01058 2.80734 R17 2.13136 -0.00135 0.00000 -0.00198 -0.00198 2.12938 R18 2.12090 0.00034 0.00000 -0.00056 -0.00056 2.12035 R19 2.83441 0.00846 0.00000 0.00387 0.00414 2.83856 R20 2.08690 0.00000 0.00000 -0.00049 -0.00049 2.08640 R21 2.66188 0.00111 0.00000 -0.00557 -0.00563 2.65625 R22 2.07647 0.00046 0.00000 0.00068 0.00068 2.07715 R23 2.62948 0.00006 0.00000 0.00147 0.00152 2.63100 R24 2.08059 0.00012 0.00000 -0.00019 -0.00019 2.08039 R25 2.61655 0.00312 0.00000 0.00302 0.00313 2.61968 R26 2.08019 0.00152 0.00000 0.00121 0.00121 2.08140 A1 1.87930 -0.00118 0.00000 0.00048 0.00035 1.87965 A2 2.03512 -0.00158 0.00000 -0.00241 -0.00247 2.03265 A3 1.91517 0.00150 0.00000 -0.00439 -0.00437 1.91080 A4 2.33244 0.00015 0.00000 0.00721 0.00715 2.33960 A5 2.11831 -0.00414 0.00000 -0.01169 -0.01360 2.10471 A6 1.84902 0.00112 0.00000 0.00269 0.00278 1.85180 A7 1.72584 0.01063 0.00000 0.01924 0.01900 1.74484 A8 2.22023 -0.00240 0.00000 -0.02316 -0.02398 2.19625 A9 1.47717 0.00714 0.00000 0.05352 0.05421 1.53138 A10 1.94261 -0.00652 0.00000 -0.00824 -0.00840 1.93421 A11 2.27689 -0.00001 0.00000 -0.00896 -0.00966 2.26722 A12 1.88372 -0.00176 0.00000 -0.00314 -0.00349 1.88023 A13 1.84671 -0.00152 0.00000 -0.00558 -0.00560 1.84111 A14 2.12160 0.00140 0.00000 0.00935 0.00846 2.13006 A15 1.29231 0.00374 0.00000 0.04732 0.04743 1.33974 A16 1.65305 0.00599 0.00000 0.01248 0.01242 1.66546 A17 1.89514 -0.00004 0.00000 0.00418 0.00454 1.89969 A18 2.03180 -0.00013 0.00000 -0.00648 -0.00680 2.02500 A19 1.33675 0.01462 0.00000 0.02219 0.02252 1.35927 A20 2.35549 -0.00019 0.00000 0.00193 0.00184 2.35733 A21 1.58455 -0.00440 0.00000 -0.00004 -0.00054 1.58401 A22 1.76284 0.00102 0.00000 -0.00867 -0.00844 1.75440 A23 1.87660 0.00217 0.00000 -0.00092 -0.00160 1.87499 A24 1.79384 -0.00145 0.00000 0.00183 0.00333 1.79717 A25 1.92637 -0.00228 0.00000 -0.00495 -0.00535 1.92102 A26 1.95983 0.00179 0.00000 0.00565 0.00560 1.96543 A27 1.92236 0.00062 0.00000 0.00142 0.00192 1.92429 A28 1.97839 -0.00092 0.00000 -0.00324 -0.00410 1.97429 A29 2.36740 -0.00184 0.00000 -0.03663 -0.03632 2.33108 A30 1.88404 0.00009 0.00000 0.00020 0.00041 1.88445 A31 1.93799 0.00252 0.00000 0.00866 0.00846 1.94645 A32 1.95963 -0.00298 0.00000 -0.00564 -0.00565 1.95399 A33 1.88261 -0.00233 0.00000 -0.00307 -0.00308 1.87953 A34 1.90216 0.00211 0.00000 0.00334 0.00339 1.90556 A35 1.89561 0.00060 0.00000 -0.00343 -0.00346 1.89215 A36 1.74850 0.00898 0.00000 0.03404 0.03432 1.78282 A37 1.84481 -0.00555 0.00000 -0.02525 -0.02550 1.81930 A38 1.57676 0.00506 0.00000 0.03178 0.03218 1.60894 A39 1.97737 0.00028 0.00000 0.00756 0.00774 1.98510 A40 2.07638 -0.00209 0.00000 -0.01529 -0.01666 2.05972 A41 2.11350 -0.00249 0.00000 -0.01347 -0.01335 2.10015 A42 2.10562 -0.00082 0.00000 -0.00104 -0.00092 2.10470 A43 2.06932 0.00023 0.00000 -0.00426 -0.00471 2.06461 A44 2.09936 0.00025 0.00000 0.00291 0.00308 2.10244 A45 2.08746 0.00155 0.00000 0.00444 0.00449 2.09195 A46 2.09248 -0.00186 0.00000 -0.00167 -0.00196 2.09052 A47 2.10074 0.00016 0.00000 -0.00414 -0.00407 2.09667 A48 1.46001 0.00887 0.00000 0.03834 0.03856 1.49857 A49 1.49195 0.00408 0.00000 0.02377 0.02392 1.51587 A50 1.86574 -0.00467 0.00000 -0.01841 -0.01822 1.84752 A51 2.16586 0.00112 0.00000 -0.00804 -0.00918 2.15668 A52 2.01047 -0.00063 0.00000 0.00510 0.00491 2.01538 A53 2.10229 -0.00137 0.00000 -0.00202 -0.00206 2.10023 D1 -3.12115 -0.00020 0.00000 -0.01239 -0.01227 -3.13342 D2 -0.00735 0.00191 0.00000 0.00032 0.00024 -0.00711 D3 -0.03297 -0.00458 0.00000 -0.00171 -0.00162 -0.03459 D4 -3.13902 0.00394 0.00000 0.00694 0.00694 -3.13209 D5 1.47253 -0.00419 0.00000 0.00499 0.00463 1.47716 D6 2.76195 -0.01003 0.00000 -0.07123 -0.07094 2.69101 D7 0.04607 0.00167 0.00000 0.00130 0.00135 0.04743 D8 -1.96597 0.00425 0.00000 0.00191 0.00208 -1.96389 D9 -0.41399 -0.00745 0.00000 -0.05580 -0.05564 -0.46963 D10 -3.12986 0.00424 0.00000 0.01674 0.01665 -3.11321 D11 1.14128 0.00682 0.00000 0.01734 0.01738 1.15866 D12 3.02920 -0.01345 0.00000 -0.06937 -0.06884 2.96036 D13 -0.06447 -0.00429 0.00000 -0.00217 -0.00214 -0.06661 D14 -1.81763 -0.00973 0.00000 -0.01277 -0.01254 -1.83017 D15 0.34625 -0.00037 0.00000 0.00445 0.00447 0.35072 D16 -2.74742 0.00879 0.00000 0.07166 0.07116 -2.67625 D17 1.78261 0.00335 0.00000 0.06105 0.06077 1.84337 D18 -1.39548 -0.00336 0.00000 -0.04933 -0.04913 -1.44460 D19 1.79404 0.00580 0.00000 0.01788 0.01757 1.81161 D20 0.04088 0.00035 0.00000 0.00727 0.00717 0.04805 D21 0.85828 0.00364 0.00000 0.00539 0.00507 0.86335 D22 -1.19936 0.00158 0.00000 -0.00808 -0.00811 -1.20747 D23 2.94478 0.00354 0.00000 0.00013 0.00030 2.94508 D24 2.96953 0.00019 0.00000 -0.00001 0.00001 2.96954 D25 0.91189 -0.00187 0.00000 -0.01348 -0.01317 0.89872 D26 -1.22715 0.00009 0.00000 -0.00527 -0.00476 -1.23191 D27 -1.08005 -0.00062 0.00000 -0.00421 -0.00438 -1.08443 D28 -3.13770 -0.00269 0.00000 -0.01767 -0.01756 3.12793 D29 1.00645 -0.00072 0.00000 -0.00946 -0.00914 0.99730 D30 0.06271 0.00561 0.00000 0.00253 0.00246 0.06517 D31 -3.12387 -0.00516 0.00000 -0.00865 -0.00866 -3.13253 D32 -1.26564 -0.00834 0.00000 -0.02063 -0.02088 -1.28652 D33 -3.03609 0.01382 0.00000 0.06310 0.06336 -2.97273 D34 0.06052 0.00305 0.00000 0.05192 0.05224 0.11275 D35 1.91875 -0.00013 0.00000 0.03994 0.04002 1.95877 D36 1.95289 0.00585 0.00000 0.00055 0.00035 1.95324 D37 -1.23369 -0.00492 0.00000 -0.01062 -0.01078 -1.24447 D38 1.10296 -0.00166 0.00000 -0.01670 -0.01620 1.08676 D39 -1.07991 -0.00047 0.00000 0.00276 0.00246 -1.07745 D40 3.10039 0.00012 0.00000 -0.00080 -0.00086 3.09952 D41 -2.94012 -0.00095 0.00000 -0.01893 -0.01850 -2.95862 D42 1.16019 0.00023 0.00000 0.00052 0.00016 1.16035 D43 -0.94270 0.00083 0.00000 -0.00303 -0.00316 -0.94586 D44 -0.81940 -0.00149 0.00000 -0.01646 -0.01552 -0.83492 D45 -3.00227 -0.00031 0.00000 0.00300 0.00314 -2.99914 D46 1.17802 0.00029 0.00000 -0.00056 -0.00018 1.17784 D47 -2.41145 0.00562 0.00000 0.03978 0.03921 -2.37224 D48 -0.51031 0.00569 0.00000 0.04260 0.04257 -0.46774 D49 1.86802 0.00441 0.00000 0.04267 0.04249 1.91051 D50 -2.32290 -0.00281 0.00000 -0.03973 -0.03901 -2.36191 D51 1.88945 -0.00508 0.00000 -0.04663 -0.04629 1.84316 D52 -0.22566 -0.00205 0.00000 -0.04144 -0.04075 -0.26641 D53 0.52244 0.00354 0.00000 -0.00333 -0.00329 0.51914 D54 2.58263 0.00221 0.00000 -0.00198 -0.00193 2.58071 D55 -1.57458 0.00269 0.00000 -0.00415 -0.00432 -1.57890 D56 -1.48911 0.00102 0.00000 -0.00578 -0.00581 -1.49492 D57 0.57109 -0.00031 0.00000 -0.00443 -0.00444 0.56665 D58 2.69706 0.00017 0.00000 -0.00661 -0.00684 2.69022 D59 2.60161 -0.00055 0.00000 -0.00974 -0.00970 2.59192 D60 -1.62137 -0.00189 0.00000 -0.00839 -0.00833 -1.62970 D61 0.50460 -0.00141 0.00000 -0.01057 -0.01072 0.49387 D62 0.54936 -0.00402 0.00000 0.01236 0.01383 0.56318 D63 1.94831 0.00701 0.00000 0.07052 0.07135 2.01965 D64 -1.29577 -0.00290 0.00000 0.01509 0.01585 -1.27992 D65 2.61886 -0.00237 0.00000 0.00905 0.00973 2.62858 D66 -2.26538 0.00866 0.00000 0.06720 0.06725 -2.19813 D67 0.77374 -0.00125 0.00000 0.01177 0.01175 0.78549 D68 -1.45198 -0.00018 0.00000 0.01525 0.01559 -1.43639 D69 -0.05303 0.01085 0.00000 0.07341 0.07311 0.02008 D70 2.98608 0.00094 0.00000 0.01798 0.01761 3.00369 D71 0.93170 0.00103 0.00000 -0.00410 -0.00390 0.92779 D72 2.88867 -0.00042 0.00000 -0.01203 -0.01160 2.87707 D73 -0.74565 -0.00955 0.00000 -0.05715 -0.05673 -0.80238 D74 -1.15477 0.00138 0.00000 -0.00304 -0.00312 -1.15789 D75 0.80220 -0.00007 0.00000 -0.01097 -0.01082 0.79138 D76 -2.83212 -0.00920 0.00000 -0.05609 -0.05595 -2.88806 D77 3.08165 0.00266 0.00000 0.00070 0.00062 3.08227 D78 -1.24456 0.00120 0.00000 -0.00723 -0.00708 -1.25164 D79 1.40431 -0.00792 0.00000 -0.05235 -0.05221 1.35210 D80 1.70652 -0.00446 0.00000 -0.00709 -0.00716 1.69936 D81 -1.29255 -0.00181 0.00000 0.01164 0.01156 -1.28100 D82 -2.79905 0.00847 0.00000 0.04819 0.04783 -2.75121 D83 0.48507 0.01113 0.00000 0.06692 0.06655 0.55162 D84 -0.18958 -0.00058 0.00000 0.00540 0.00559 -0.18399 D85 3.09453 0.00207 0.00000 0.02414 0.02431 3.11884 D86 3.08622 -0.00332 0.00000 -0.02574 -0.02585 3.06037 D87 0.02041 -0.00105 0.00000 -0.00499 -0.00516 0.01525 D88 0.08662 -0.00059 0.00000 -0.00674 -0.00682 0.07980 D89 -2.97919 0.00168 0.00000 0.01401 0.01387 -2.96532 D90 1.14412 0.00245 0.00000 -0.00401 -0.00415 1.13997 D91 -0.23815 -0.01106 0.00000 -0.06942 -0.06914 -0.30729 D92 3.01103 -0.00071 0.00000 -0.01159 -0.01142 2.99961 D93 -1.92111 0.00468 0.00000 0.01653 0.01622 -1.90489 D94 2.97980 -0.00884 0.00000 -0.04888 -0.04877 2.93104 D95 -0.05420 0.00151 0.00000 0.00894 0.00895 -0.04525 Item Value Threshold Converged? Maximum Force 0.065462 0.000450 NO RMS Force 0.008026 0.000300 NO Maximum Displacement 0.151098 0.001800 NO RMS Displacement 0.040648 0.001200 NO Predicted change in Energy=-2.698758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.336195 -1.269447 1.181004 2 6 0 -2.646811 0.086199 0.978613 3 8 0 -3.223252 0.653974 1.891556 4 6 0 -2.147717 0.517944 -0.367748 5 1 0 -2.621574 1.355394 -0.897335 6 6 0 -1.595771 -0.635862 -0.969726 7 1 0 -1.265675 -0.798582 -1.992346 8 6 0 -1.665091 -1.737220 0.018410 9 8 0 -1.332047 -2.911989 0.028237 10 6 0 0.465059 -0.381930 0.635200 11 1 0 -0.400197 -1.050235 0.906335 12 1 0 1.376467 -0.790533 1.142536 13 6 0 0.042077 0.965762 1.191616 14 1 0 -0.612812 0.781034 2.089790 15 1 0 0.926473 1.566409 1.532266 16 6 0 -0.721108 1.775482 0.182555 17 1 0 -1.266358 2.630403 0.619360 18 6 0 -0.210340 1.852492 -1.124720 19 1 0 -0.490350 2.684199 -1.786580 20 6 0 0.494125 0.760035 -1.623393 21 1 0 0.839052 0.761149 -2.668857 22 6 0 0.658068 -0.370290 -0.837741 23 1 0 1.094597 -1.286567 -1.265554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405426 0.000000 3 O 2.234123 1.219885 0.000000 4 C 2.372535 1.499394 2.505939 0.000000 5 H 3.360167 2.265098 2.938013 1.098329 0.000000 6 C 2.361206 2.328536 3.535435 1.413609 2.241118 7 H 3.381992 3.393666 4.585490 2.269484 2.770762 8 C 1.421554 2.282678 3.413847 2.338334 3.364180 9 O 2.243909 3.408951 4.445752 3.547754 4.553034 10 C 2.988747 3.165566 4.031769 2.939774 3.859308 11 H 1.967634 2.518726 3.441603 2.671386 3.738288 12 H 3.743621 4.120958 4.879042 4.051289 4.974978 13 C 3.263809 2.837097 3.354028 2.725318 3.407428 14 H 2.828500 2.419640 2.621037 2.909406 3.645261 15 H 4.337103 3.907161 4.264017 3.762975 4.305360 16 C 3.588453 2.682482 3.230973 1.979760 2.225849 17 H 4.082747 2.916793 3.058461 2.492721 2.400546 18 C 4.425170 3.671537 4.428544 2.471327 2.472419 19 H 5.276837 4.364196 5.011910 3.074510 2.664318 20 C 4.471481 4.134000 5.117128 2.935061 3.254103 21 H 5.387666 5.090269 6.108287 3.778233 3.932855 22 C 3.721481 3.798650 4.854155 2.980316 3.706424 23 H 4.213818 4.573718 5.690066 3.817710 4.574436 6 7 8 9 10 6 C 0.000000 7 H 1.086827 0.000000 8 C 1.481286 2.254709 0.000000 9 O 2.499247 2.924662 1.221105 0.000000 10 C 2.624364 3.173804 2.598996 3.162149 0.000000 11 H 2.262899 3.035578 1.691248 2.259541 1.126416 12 H 3.649627 4.099813 3.378010 3.616391 1.120273 13 C 3.149468 3.867912 3.405430 4.275350 1.518152 14 H 3.512043 4.425523 3.426297 4.290189 2.151773 15 H 4.179914 4.777194 4.463399 5.236321 2.194005 16 C 2.812004 3.413583 3.641033 4.729634 2.503259 17 H 3.647217 4.310330 4.426766 5.574213 3.474508 18 C 2.852253 2.982398 4.038450 5.028699 2.923375 19 H 3.593328 3.573965 4.918022 5.943006 4.022309 20 C 2.596820 2.379561 3.687006 4.421147 2.531041 21 H 3.281319 2.705606 4.442295 5.047765 3.516148 22 C 2.273266 2.284148 2.828172 3.342261 1.485578 23 H 2.783705 2.517387 3.076935 3.194447 2.197168 11 12 13 14 15 11 H 0.000000 12 H 1.811014 0.000000 13 C 2.083564 2.206259 0.000000 14 H 2.190735 2.706353 1.126819 0.000000 15 H 2.999778 2.430958 1.122040 1.815777 0.000000 16 C 2.934539 3.450481 1.502099 2.153648 2.140083 17 H 3.792056 4.354428 2.193287 2.451418 2.602689 18 C 3.547825 3.826747 2.493074 3.412197 2.904094 19 H 4.604988 4.913093 3.479390 4.320102 3.777774 20 C 3.236729 3.291375 2.858487 3.874723 3.285627 21 H 4.195099 4.150091 3.947188 4.975242 4.278496 22 C 2.150361 2.148069 2.506546 3.392805 3.072422 23 H 2.647142 2.474752 3.495492 4.295178 3.999441 16 17 18 19 20 16 C 0.000000 17 H 1.104077 0.000000 18 C 1.405626 2.182232 0.000000 19 H 2.180942 2.528563 1.099181 0.000000 20 C 2.401952 3.409914 1.392267 2.167539 0.000000 21 H 3.404927 4.328884 2.162548 2.498769 1.100896 22 C 2.747265 3.851067 2.403591 3.398390 1.386275 23 H 3.843169 4.946682 3.402409 4.307029 2.162682 21 22 23 21 H 0.000000 22 C 2.160068 0.000000 23 H 2.495537 1.101428 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.034795 -0.047320 0.193804 2 6 0 -1.383667 1.110574 -0.265039 3 8 0 -1.871663 2.177370 0.069512 4 6 0 -0.182129 0.721568 -1.073225 5 1 0 0.211835 1.393242 -1.847803 6 6 0 -0.186219 -0.691023 -1.126691 7 1 0 0.413746 -1.367622 -1.729558 8 6 0 -1.311207 -1.170806 -0.290977 9 8 0 -1.756201 -2.266524 0.013128 10 6 0 0.635656 -0.701618 1.365636 11 1 0 -0.460250 -0.781305 1.117739 12 1 0 0.795172 -1.212983 2.349543 13 6 0 0.859076 0.797948 1.444198 14 1 0 -0.103967 1.275716 1.781850 15 1 0 1.650372 1.057409 2.196199 16 6 0 1.258150 1.376606 0.116720 17 1 0 1.172161 2.476219 0.067283 18 6 0 2.248020 0.708013 -0.624174 19 1 0 2.831700 1.241905 -1.387375 20 6 0 2.336028 -0.676688 -0.509005 21 1 0 3.049775 -1.234466 -1.134643 22 6 0 1.446555 -1.357527 0.307728 23 1 0 1.419153 -2.458609 0.304193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2388007 0.9416011 0.7026449 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5605975915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.001600 -0.014367 0.002414 Ang= 1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.130551512916E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.012947397 -0.001099437 -0.000296004 2 6 -0.004152730 -0.000777652 -0.001575879 3 8 -0.001509299 0.000158750 0.000616910 4 6 -0.008432861 -0.003349032 -0.000604680 5 1 -0.009070518 -0.006106436 -0.001756250 6 6 0.002677760 0.000803389 -0.001177926 7 1 -0.013912908 -0.003173570 -0.005142638 8 6 -0.027803895 -0.010055889 -0.015599358 9 8 -0.002043926 -0.004752286 -0.000268541 10 6 0.012915695 0.014207699 0.005164899 11 1 0.035361430 -0.003519499 0.015827451 12 1 0.001137145 0.003435625 0.000610030 13 6 0.000197495 0.003762151 0.000301967 14 1 0.002680737 0.002594521 0.001435427 15 1 0.000564578 -0.000536683 -0.000435772 16 6 0.014833888 0.000048290 0.000284457 17 1 -0.003300457 -0.000963305 -0.002244063 18 6 0.003592568 0.009094273 0.005142815 19 1 0.000787629 0.000823025 0.000341116 20 6 0.014297729 0.000088871 0.000180488 21 1 -0.000334809 -0.000506946 -0.000194595 22 6 -0.004802909 0.000424474 0.000204149 23 1 -0.000734944 -0.000600334 -0.000814003 ------------------------------------------------------------------- Cartesian Forces: Max 0.035361430 RMS 0.007916522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039605236 RMS 0.004643521 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 --- -0.07250 0.00015 0.00767 0.01066 0.01256 Eigenvalues --- 0.01512 0.01694 0.01904 0.02019 0.02224 Eigenvalues --- 0.02529 0.02693 0.02910 0.03254 0.03612 Eigenvalues --- 0.03746 0.03898 0.04032 0.04721 0.04767 Eigenvalues --- 0.04881 0.05053 0.05330 0.06089 0.07140 Eigenvalues --- 0.07935 0.08218 0.08747 0.09336 0.10126 Eigenvalues --- 0.10810 0.11043 0.11701 0.11967 0.13179 Eigenvalues --- 0.14693 0.15545 0.16359 0.19642 0.22511 Eigenvalues --- 0.24410 0.29996 0.31432 0.32068 0.32602 Eigenvalues --- 0.33263 0.34016 0.34490 0.34760 0.34844 Eigenvalues --- 0.35585 0.36515 0.36892 0.37482 0.40179 Eigenvalues --- 0.42567 0.44806 0.49084 0.51373 0.54761 Eigenvalues --- 0.65045 1.17835 1.186741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.59183 0.38747 -0.17513 0.16114 -0.14827 D91 D69 D9 R6 D16 1 0.14760 -0.14666 0.14205 -0.14059 -0.13969 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00425 0.00967 0.01122 -0.07250 2 R2 0.00258 0.01311 -0.00484 0.00015 3 R3 0.00190 0.00047 0.00322 0.00767 4 R4 0.00303 -0.02141 -0.00012 0.01066 5 R5 0.00788 -0.02654 0.00152 0.01256 6 R6 0.05519 -0.14059 0.00564 0.01512 7 R7 -0.13795 0.59183 0.01058 0.01694 8 R8 0.00316 -0.01239 0.00344 0.01904 9 R9 -0.00742 0.00405 -0.00447 0.02019 10 R10 0.03858 0.38747 0.00370 0.02224 11 R11 0.00240 0.00067 -0.00276 0.02529 12 R12 0.59327 0.06812 0.00287 0.02693 13 R13 -0.00129 0.00358 0.00041 0.02910 14 R14 -0.00195 0.00160 -0.00014 0.03254 15 R15 0.00446 0.01098 -0.00268 0.03612 16 R16 0.00522 -0.01553 0.00272 0.03746 17 R17 0.00096 -0.00228 -0.00102 0.03898 18 R18 -0.00271 0.00602 0.00382 0.04032 19 R19 0.02139 -0.03977 0.00138 0.04721 20 R20 0.00429 -0.00622 0.00048 0.04767 21 R21 0.05075 -0.13632 -0.00574 0.04881 22 R22 -0.00125 0.00226 -0.00257 0.05053 23 R23 -0.04072 0.10732 -0.00107 0.05330 24 R24 -0.00055 0.00070 -0.00805 0.06089 25 R25 0.04145 -0.11046 0.00367 0.07140 26 R26 0.00321 -0.00130 -0.01980 0.07935 27 A1 0.00413 -0.01589 -0.01102 0.08218 28 A2 -0.00462 0.00477 -0.01338 0.08747 29 A3 0.00969 -0.01665 0.00319 0.09336 30 A4 -0.00512 0.01222 0.01176 0.10126 31 A5 -0.03651 0.01436 0.00430 0.10810 32 A6 -0.01601 0.03491 0.00320 0.11043 33 A7 0.07503 -0.07456 0.02502 0.11701 34 A8 -0.05109 0.04112 0.02566 0.11967 35 A9 0.11528 -0.07728 -0.00386 0.13179 36 A10 -0.00326 -0.01725 -0.00688 0.14693 37 A11 -0.01331 0.01281 0.01380 0.15545 38 A12 -0.00254 0.01792 0.00247 0.16359 39 A13 -0.02322 -0.00366 0.01089 0.19642 40 A14 0.00420 -0.02138 -0.01130 0.22511 41 A15 0.06565 -0.04096 0.00635 0.24410 42 A16 0.05582 -0.03913 0.00288 0.29996 43 A17 0.00363 -0.01839 -0.00508 0.31432 44 A18 -0.00625 0.00553 0.00065 0.32068 45 A19 0.05467 -0.00314 0.00195 0.32602 46 A20 0.00212 0.01232 -0.00499 0.33263 47 A21 -0.02252 0.00583 -0.00472 0.34016 48 A22 -0.01023 0.00228 0.00168 0.34490 49 A23 0.00218 -0.01704 -0.00088 0.34760 50 A24 -0.01980 0.00826 -0.00134 0.34844 51 A25 0.01082 0.03246 -0.00229 0.35585 52 A26 0.01857 -0.02083 -0.00114 0.36515 53 A27 0.00181 -0.01117 0.00178 0.36892 54 A28 -0.01386 0.01009 -0.00849 0.37482 55 A29 -0.11912 0.05116 0.00676 0.40179 56 A30 -0.00274 0.01350 -0.00040 0.42567 57 A31 0.00932 -0.01964 0.00261 0.44806 58 A32 -0.01377 0.02583 0.00049 0.49084 59 A33 0.00553 -0.00009 -0.01230 0.51373 60 A34 -0.00209 0.01483 0.00741 0.54761 61 A35 0.00423 -0.03420 0.00792 0.65045 62 A36 0.10349 -0.08142 0.00308 1.17835 63 A37 -0.02031 -0.01950 0.00546 1.18674 64 A38 0.09560 -0.09247 0.000001000.00000 65 A39 -0.01874 0.03316 0.000001000.00000 66 A40 -0.05784 0.05206 0.000001000.00000 67 A41 -0.02203 0.02114 0.000001000.00000 68 A42 -0.01032 0.02023 0.000001000.00000 69 A43 -0.01739 0.02029 0.000001000.00000 70 A44 0.02270 -0.03619 0.000001000.00000 71 A45 0.02092 -0.03242 0.000001000.00000 72 A46 -0.01242 0.01631 0.000001000.00000 73 A47 -0.01001 0.01803 0.000001000.00000 74 A48 0.09073 -0.04927 0.000001000.00000 75 A49 0.04366 -0.04414 0.000001000.00000 76 A50 -0.02677 -0.01685 0.000001000.00000 77 A51 -0.00891 0.00239 0.000001000.00000 78 A52 0.00036 0.00866 0.000001000.00000 79 A53 -0.00923 0.00672 0.000001000.00000 80 D1 0.00256 0.03105 0.000001000.00000 81 D2 0.00042 0.04962 0.000001000.00000 82 D3 -0.00970 -0.02649 0.000001000.00000 83 D4 -0.00040 -0.01678 0.000001000.00000 84 D5 -0.01554 -0.01696 0.000001000.00000 85 D6 -0.18690 0.11911 0.000001000.00000 86 D7 0.00801 -0.05129 0.000001000.00000 87 D8 -0.01330 -0.01401 0.000001000.00000 88 D9 -0.18952 0.14205 0.000001000.00000 89 D10 0.00540 -0.02835 0.000001000.00000 90 D11 -0.01592 0.00893 0.000001000.00000 91 D12 -0.13019 0.12509 0.000001000.00000 92 D13 -0.01328 0.03227 0.000001000.00000 93 D14 -0.06528 0.07072 0.000001000.00000 94 D15 0.07179 -0.04687 0.000001000.00000 95 D16 0.18869 -0.13969 0.000001000.00000 96 D17 0.13670 -0.10124 0.000001000.00000 97 D18 -0.05309 0.04912 0.000001000.00000 98 D19 0.06381 -0.04370 0.000001000.00000 99 D20 0.01182 -0.00525 0.000001000.00000 100 D21 0.01748 -0.00850 0.000001000.00000 101 D22 0.00380 -0.00440 0.000001000.00000 102 D23 0.00020 0.00725 0.000001000.00000 103 D24 0.00559 -0.01225 0.000001000.00000 104 D25 -0.00808 -0.00815 0.000001000.00000 105 D26 -0.01168 0.00350 0.000001000.00000 106 D27 0.00064 -0.00615 0.000001000.00000 107 D28 -0.01303 -0.00204 0.000001000.00000 108 D29 -0.01663 0.00961 0.000001000.00000 109 D30 0.01468 -0.00501 0.000001000.00000 110 D31 0.00255 -0.01791 0.000001000.00000 111 D32 -0.03516 -0.00486 0.000001000.00000 112 D33 0.12179 -0.09142 0.000001000.00000 113 D34 0.10965 -0.10433 0.000001000.00000 114 D35 0.07195 -0.09127 0.000001000.00000 115 D36 0.00985 -0.01965 0.000001000.00000 116 D37 -0.00228 -0.03255 0.000001000.00000 117 D38 -0.02758 0.00924 0.000001000.00000 118 D39 -0.00271 -0.00433 0.000001000.00000 119 D40 -0.00326 0.00355 0.000001000.00000 120 D41 -0.02856 0.01601 0.000001000.00000 121 D42 -0.00369 0.00244 0.000001000.00000 122 D43 -0.00424 0.01032 0.000001000.00000 123 D44 -0.03861 0.00394 0.000001000.00000 124 D45 -0.01374 -0.00963 0.000001000.00000 125 D46 -0.01429 -0.00175 0.000001000.00000 126 D47 0.09022 -0.03159 0.000001000.00000 127 D48 0.09564 -0.05153 0.000001000.00000 128 D49 0.08931 -0.03659 0.000001000.00000 129 D50 -0.08608 0.00772 0.000001000.00000 130 D51 -0.09849 0.03482 0.000001000.00000 131 D52 -0.07637 0.00256 0.000001000.00000 132 D53 -0.02776 -0.01117 0.000001000.00000 133 D54 -0.01732 -0.01427 0.000001000.00000 134 D55 -0.01497 -0.05414 0.000001000.00000 135 D56 -0.02743 0.01355 0.000001000.00000 136 D57 -0.01699 0.01045 0.000001000.00000 137 D58 -0.01465 -0.02942 0.000001000.00000 138 D59 -0.03386 0.03772 0.000001000.00000 139 D60 -0.02342 0.03462 0.000001000.00000 140 D61 -0.02108 -0.00526 0.000001000.00000 141 D62 0.03870 -0.02268 0.000001000.00000 142 D63 0.15418 -0.10974 0.000001000.00000 143 D64 0.02532 0.01888 0.000001000.00000 144 D65 0.04916 -0.03049 0.000001000.00000 145 D66 0.16464 -0.11755 0.000001000.00000 146 D67 0.03578 0.01107 0.000001000.00000 147 D68 0.06464 -0.05960 0.000001000.00000 148 D69 0.18013 -0.14666 0.000001000.00000 149 D70 0.05127 -0.01804 0.000001000.00000 150 D71 -0.00030 0.02181 0.000001000.00000 151 D72 0.02624 -0.03294 0.000001000.00000 152 D73 -0.15420 0.16114 0.000001000.00000 153 D74 0.01314 -0.02103 0.000001000.00000 154 D75 0.03968 -0.07578 0.000001000.00000 155 D76 -0.14076 0.11830 0.000001000.00000 156 D77 0.00532 -0.00992 0.000001000.00000 157 D78 0.03186 -0.06467 0.000001000.00000 158 D79 -0.14858 0.12940 0.000001000.00000 159 D80 -0.00685 -0.01246 0.000001000.00000 160 D81 0.02607 -0.03932 0.000001000.00000 161 D82 0.15498 -0.14827 0.000001000.00000 162 D83 0.18790 -0.17513 0.000001000.00000 163 D84 -0.03777 0.06372 0.000001000.00000 164 D85 -0.00485 0.03686 0.000001000.00000 165 D86 -0.05949 0.05341 0.000001000.00000 166 D87 -0.04097 0.02950 0.000001000.00000 167 D88 -0.02345 0.02119 0.000001000.00000 168 D89 -0.00493 -0.00272 0.000001000.00000 169 D90 -0.01939 0.05794 0.000001000.00000 170 D91 -0.15971 0.14760 0.000001000.00000 171 D92 -0.02569 0.01288 0.000001000.00000 172 D93 -0.00255 0.03678 0.000001000.00000 173 D94 -0.14287 0.12644 0.000001000.00000 174 D95 -0.00886 -0.00828 0.000001000.00000 RFO step: Lambda0=1.695369877D-03 Lambda=-2.77380775D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.03425963 RMS(Int)= 0.00414480 Iteration 2 RMS(Cart)= 0.00493180 RMS(Int)= 0.00051398 Iteration 3 RMS(Cart)= 0.00001155 RMS(Int)= 0.00051380 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65587 0.00084 0.00000 0.00220 0.00160 2.65747 R2 2.68635 0.00518 0.00000 -0.01033 -0.01050 2.67584 R3 2.30525 0.00125 0.00000 0.00020 0.00020 2.30545 R4 2.83344 0.00208 0.00000 -0.00376 -0.00397 2.82947 R5 2.07554 0.00010 0.00000 -0.00201 -0.00201 2.07353 R6 2.67133 0.00202 0.00000 0.00811 0.00799 2.67932 R7 3.74120 0.02501 0.00000 0.06879 0.06809 3.80929 R8 2.05380 0.00109 0.00000 0.00385 0.00385 2.05765 R9 2.79922 0.00374 0.00000 -0.00197 -0.00266 2.79657 R10 4.29585 0.02052 0.00000 -0.01324 -0.01298 4.28287 R11 2.30755 0.00401 0.00000 -0.00032 -0.00032 2.30724 R12 3.19599 0.03961 0.00000 0.25831 0.25858 3.45458 R13 2.12862 0.00799 0.00000 0.00381 0.00463 2.13325 R14 2.11701 -0.00005 0.00000 -0.00052 -0.00052 2.11649 R15 2.86889 0.00114 0.00000 0.00187 0.00238 2.87128 R16 2.80734 0.00091 0.00000 0.00552 0.00613 2.81346 R17 2.12938 -0.00084 0.00000 -0.00234 -0.00234 2.12704 R18 2.12035 0.00003 0.00000 0.00050 0.00050 2.12085 R19 2.83856 0.00274 0.00000 -0.00252 -0.00257 2.83598 R20 2.08640 0.00000 0.00000 -0.00018 -0.00018 2.08623 R21 2.65625 -0.00151 0.00000 -0.00105 -0.00114 2.65511 R22 2.07715 0.00022 0.00000 0.00012 0.00012 2.07727 R23 2.63100 0.00227 0.00000 -0.00088 -0.00074 2.63026 R24 2.08039 0.00008 0.00000 -0.00055 -0.00055 2.07984 R25 2.61968 -0.00123 0.00000 0.00774 0.00796 2.62764 R26 2.08140 0.00052 0.00000 0.00102 0.00102 2.08242 A1 1.87965 -0.00040 0.00000 0.00299 0.00284 1.88249 A2 2.03265 -0.00056 0.00000 -0.00176 -0.00173 2.03092 A3 1.91080 0.00069 0.00000 -0.00159 -0.00175 1.90905 A4 2.33960 -0.00011 0.00000 0.00359 0.00362 2.34321 A5 2.10471 -0.00276 0.00000 -0.01086 -0.01177 2.09294 A6 1.85180 0.00064 0.00000 -0.00041 -0.00012 1.85168 A7 1.74484 0.00527 0.00000 0.01696 0.01659 1.76143 A8 2.19625 -0.00110 0.00000 -0.01337 -0.01377 2.18248 A9 1.53138 0.00399 0.00000 0.03570 0.03605 1.56743 A10 1.93421 -0.00353 0.00000 -0.00936 -0.00944 1.92477 A11 2.26722 -0.00029 0.00000 -0.01393 -0.01543 2.25179 A12 1.88023 -0.00052 0.00000 -0.00210 -0.00263 1.87760 A13 1.84111 -0.00126 0.00000 -0.00417 -0.00441 1.83670 A14 2.13006 0.00022 0.00000 0.00627 0.00407 2.13413 A15 1.33974 0.00300 0.00000 0.06365 0.06429 1.40403 A16 1.66546 0.00334 0.00000 0.02016 0.02007 1.68554 A17 1.89969 -0.00057 0.00000 0.00226 0.00268 1.90237 A18 2.02500 0.00050 0.00000 -0.00099 -0.00133 2.02367 A19 1.35927 0.00716 0.00000 0.00642 0.00762 1.36689 A20 2.35733 -0.00014 0.00000 -0.00092 -0.00103 2.35630 A21 1.58401 -0.00295 0.00000 -0.00556 -0.00626 1.57774 A22 1.75440 0.00104 0.00000 -0.00490 -0.00510 1.74930 A23 1.87499 0.00082 0.00000 -0.00399 -0.00486 1.87013 A24 1.79717 0.00016 0.00000 0.01885 0.02058 1.81775 A25 1.92102 -0.00144 0.00000 -0.01157 -0.01199 1.90903 A26 1.96543 0.00056 0.00000 -0.00257 -0.00283 1.96261 A27 1.92429 0.00043 0.00000 0.00267 0.00332 1.92760 A28 1.97429 -0.00056 0.00000 -0.00315 -0.00398 1.97031 A29 2.33108 -0.00162 0.00000 -0.05322 -0.05259 2.27850 A30 1.88445 0.00019 0.00000 0.00430 0.00450 1.88895 A31 1.94645 0.00082 0.00000 0.00136 0.00113 1.94758 A32 1.95399 -0.00099 0.00000 -0.00382 -0.00384 1.95015 A33 1.87953 -0.00105 0.00000 -0.00240 -0.00240 1.87713 A34 1.90556 0.00110 0.00000 0.00632 0.00643 1.91198 A35 1.89215 -0.00005 0.00000 -0.00548 -0.00558 1.88657 A36 1.78282 0.00483 0.00000 0.02577 0.02588 1.80870 A37 1.81930 -0.00348 0.00000 -0.02701 -0.02731 1.79199 A38 1.60894 0.00246 0.00000 0.02103 0.02137 1.63030 A39 1.98510 0.00060 0.00000 0.00821 0.00864 1.99374 A40 2.05972 -0.00147 0.00000 -0.01078 -0.01172 2.04799 A41 2.10015 -0.00125 0.00000 -0.00870 -0.00846 2.09169 A42 2.10470 -0.00001 0.00000 0.00245 0.00261 2.10731 A43 2.06461 -0.00030 0.00000 -0.00741 -0.00782 2.05678 A44 2.10244 0.00013 0.00000 0.00337 0.00358 2.10602 A45 2.09195 0.00067 0.00000 0.00515 0.00510 2.09704 A46 2.09052 -0.00095 0.00000 -0.00665 -0.00683 2.08369 A47 2.09667 0.00017 0.00000 -0.00067 -0.00072 2.09595 A48 1.49857 0.00548 0.00000 0.05144 0.05180 1.55037 A49 1.51587 0.00243 0.00000 0.03181 0.03196 1.54783 A50 1.84752 -0.00292 0.00000 -0.02326 -0.02310 1.82442 A51 2.15668 0.00030 0.00000 -0.00761 -0.00961 2.14707 A52 2.01538 -0.00010 0.00000 0.00359 0.00334 2.01872 A53 2.10023 -0.00102 0.00000 -0.00608 -0.00623 2.09400 D1 -3.13342 -0.00012 0.00000 -0.01410 -0.01401 3.13576 D2 -0.00711 0.00116 0.00000 -0.00101 -0.00114 -0.00826 D3 -0.03459 -0.00217 0.00000 0.00971 0.00989 -0.02471 D4 -3.13209 0.00176 0.00000 0.00309 0.00325 -3.12884 D5 1.47716 -0.00268 0.00000 0.00544 0.00520 1.48236 D6 2.69101 -0.00541 0.00000 -0.05511 -0.05464 2.63637 D7 0.04743 0.00036 0.00000 -0.00858 -0.00849 0.03894 D8 -1.96389 0.00189 0.00000 -0.00503 -0.00484 -1.96873 D9 -0.46963 -0.00382 0.00000 -0.03888 -0.03863 -0.50827 D10 -3.11321 0.00196 0.00000 0.00765 0.00751 -3.10570 D11 1.15866 0.00349 0.00000 0.01120 0.01116 1.16982 D12 2.96036 -0.00755 0.00000 -0.08344 -0.08276 2.87760 D13 -0.06661 -0.00164 0.00000 0.01422 0.01423 -0.05238 D14 -1.83017 -0.00467 0.00000 -0.00575 -0.00536 -1.83553 D15 0.35072 -0.00080 0.00000 -0.03498 -0.03463 0.31609 D16 -2.67625 0.00511 0.00000 0.06269 0.06236 -2.61389 D17 1.84337 0.00207 0.00000 0.04272 0.04278 1.88615 D18 -1.44460 -0.00266 0.00000 -0.06810 -0.06776 -1.51237 D19 1.81161 0.00325 0.00000 0.02957 0.02922 1.84083 D20 0.04805 0.00021 0.00000 0.00960 0.00964 0.05769 D21 0.86335 0.00195 0.00000 -0.00098 -0.00099 0.86236 D22 -1.20747 0.00066 0.00000 -0.01014 -0.01010 -1.21757 D23 2.94508 0.00188 0.00000 -0.00228 -0.00226 2.94282 D24 2.96954 0.00017 0.00000 -0.00457 -0.00434 2.96520 D25 0.89872 -0.00112 0.00000 -0.01373 -0.01345 0.88527 D26 -1.23191 0.00011 0.00000 -0.00586 -0.00561 -1.23752 D27 -1.08443 -0.00010 0.00000 -0.00546 -0.00549 -1.08992 D28 3.12793 -0.00139 0.00000 -0.01461 -0.01459 3.11334 D29 0.99730 -0.00016 0.00000 -0.00675 -0.00676 0.99055 D30 0.06517 0.00238 0.00000 -0.01540 -0.01550 0.04967 D31 -3.13253 -0.00260 0.00000 -0.00695 -0.00704 -3.13957 D32 -1.28652 -0.00421 0.00000 -0.02012 -0.02121 -1.30773 D33 -2.97273 0.00776 0.00000 0.07451 0.07503 -2.89769 D34 0.11275 0.00278 0.00000 0.08296 0.08350 0.19625 D35 1.95877 0.00117 0.00000 0.06978 0.06932 2.02809 D36 1.95324 0.00216 0.00000 -0.01288 -0.01338 1.93986 D37 -1.24447 -0.00282 0.00000 -0.00443 -0.00491 -1.24938 D38 1.08676 -0.00122 0.00000 -0.02031 -0.01968 1.06709 D39 -1.07745 -0.00059 0.00000 -0.00275 -0.00340 -1.08085 D40 3.09952 0.00006 0.00000 -0.00343 -0.00358 3.09594 D41 -2.95862 -0.00091 0.00000 -0.02381 -0.02324 -2.98186 D42 1.16035 -0.00028 0.00000 -0.00625 -0.00696 1.15339 D43 -0.94586 0.00036 0.00000 -0.00694 -0.00714 -0.95300 D44 -0.83492 -0.00151 0.00000 -0.02390 -0.02260 -0.85752 D45 -2.99914 -0.00088 0.00000 -0.00634 -0.00632 -3.00546 D46 1.17784 -0.00024 0.00000 -0.00702 -0.00650 1.17134 D47 -2.37224 0.00409 0.00000 0.05297 0.05249 -2.31975 D48 -0.46774 0.00373 0.00000 0.05613 0.05614 -0.41160 D49 1.91051 0.00297 0.00000 0.05256 0.05230 1.96281 D50 -2.36191 -0.00233 0.00000 -0.04325 -0.04206 -2.40397 D51 1.84316 -0.00341 0.00000 -0.04777 -0.04676 1.79640 D52 -0.26641 -0.00214 0.00000 -0.04907 -0.04773 -0.31414 D53 0.51914 0.00153 0.00000 -0.01344 -0.01351 0.50563 D54 2.58071 0.00084 0.00000 -0.01292 -0.01298 2.56772 D55 -1.57890 0.00065 0.00000 -0.02175 -0.02209 -1.60099 D56 -1.49492 0.00022 0.00000 -0.01834 -0.01830 -1.51322 D57 0.56665 -0.00048 0.00000 -0.01782 -0.01777 0.54887 D58 2.69022 -0.00066 0.00000 -0.02665 -0.02688 2.66335 D59 2.59192 -0.00037 0.00000 -0.01727 -0.01723 2.57469 D60 -1.62970 -0.00106 0.00000 -0.01675 -0.01670 -1.64641 D61 0.49387 -0.00124 0.00000 -0.02558 -0.02581 0.46807 D62 0.56318 -0.00105 0.00000 0.02852 0.03026 0.59344 D63 2.01965 0.00555 0.00000 0.10291 0.10391 2.12356 D64 -1.27992 -0.00040 0.00000 0.02971 0.03060 -1.24932 D65 2.62858 -0.00066 0.00000 0.01812 0.01898 2.64757 D66 -2.19813 0.00594 0.00000 0.09251 0.09263 -2.10550 D67 0.78549 -0.00001 0.00000 0.01931 0.01932 0.80481 D68 -1.43639 -0.00001 0.00000 0.01438 0.01476 -1.42163 D69 0.02008 0.00660 0.00000 0.08877 0.08841 0.10849 D70 3.00369 0.00064 0.00000 0.01557 0.01510 3.01880 D71 0.92779 0.00056 0.00000 -0.00756 -0.00720 0.92059 D72 2.87707 -0.00055 0.00000 -0.02130 -0.02093 2.85613 D73 -0.80238 -0.00465 0.00000 -0.04373 -0.04335 -0.84573 D74 -1.15789 0.00022 0.00000 -0.01470 -0.01466 -1.17255 D75 0.79138 -0.00089 0.00000 -0.02844 -0.02838 0.76300 D76 -2.88806 -0.00499 0.00000 -0.05086 -0.05080 -2.93887 D77 3.08227 0.00090 0.00000 -0.01224 -0.01218 3.07009 D78 -1.25164 -0.00021 0.00000 -0.02598 -0.02591 -1.27755 D79 1.35210 -0.00431 0.00000 -0.04841 -0.04833 1.30377 D80 1.69936 -0.00232 0.00000 0.00384 0.00374 1.70309 D81 -1.28100 -0.00105 0.00000 0.01466 0.01442 -1.26657 D82 -2.75121 0.00434 0.00000 0.04324 0.04302 -2.70819 D83 0.55162 0.00560 0.00000 0.05406 0.05371 0.60533 D84 -0.18399 0.00053 0.00000 0.02454 0.02460 -0.15939 D85 3.11884 0.00179 0.00000 0.03536 0.03529 -3.12906 D86 3.06037 -0.00165 0.00000 -0.01867 -0.01859 3.04177 D87 0.01525 -0.00040 0.00000 0.00723 0.00715 0.02239 D88 0.07980 -0.00038 0.00000 -0.00778 -0.00782 0.07198 D89 -2.96532 0.00087 0.00000 0.01812 0.01792 -2.94741 D90 1.13997 0.00187 0.00000 0.00141 0.00145 1.14142 D91 -0.30729 -0.00635 0.00000 -0.08327 -0.08279 -0.39008 D92 2.99961 -0.00021 0.00000 -0.00749 -0.00725 2.99236 D93 -1.90489 0.00309 0.00000 0.02705 0.02685 -1.87804 D94 2.93104 -0.00512 0.00000 -0.05762 -0.05739 2.87365 D95 -0.04525 0.00102 0.00000 0.01815 0.01815 -0.02710 Item Value Threshold Converged? Maximum Force 0.039605 0.000450 NO RMS Force 0.004644 0.000300 NO Maximum Displacement 0.135672 0.001800 NO RMS Displacement 0.037572 0.001200 NO Predicted change in Energy=-1.522486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.382015 -1.300564 1.153259 2 6 0 -2.679827 0.061150 0.967118 3 8 0 -3.270307 0.616150 1.879089 4 6 0 -2.167310 0.503818 -0.368266 5 1 0 -2.669346 1.319056 -0.904301 6 6 0 -1.609623 -0.648860 -0.977017 7 1 0 -1.337469 -0.810149 -2.018909 8 6 0 -1.710351 -1.760504 -0.005347 9 8 0 -1.392762 -2.939413 -0.006142 10 6 0 0.502919 -0.359588 0.656636 11 1 0 -0.332044 -1.053687 0.965512 12 1 0 1.441399 -0.737612 1.137001 13 6 0 0.079084 0.995313 1.198138 14 1 0 -0.551039 0.826459 2.115400 15 1 0 0.964633 1.612820 1.504832 16 6 0 -0.706389 1.777236 0.186288 17 1 0 -1.272226 2.625664 0.609108 18 6 0 -0.176957 1.867523 -1.112035 19 1 0 -0.441809 2.707590 -1.769664 20 6 0 0.516083 0.767711 -1.609454 21 1 0 0.865047 0.760060 -2.653243 22 6 0 0.635110 -0.375021 -0.826225 23 1 0 1.055819 -1.297327 -1.258299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406274 0.000000 3 O 2.233761 1.219993 0.000000 4 C 2.370006 1.497291 2.505959 0.000000 5 H 3.343430 2.254917 2.933001 1.097264 0.000000 6 C 2.357834 2.330046 3.537720 1.417836 2.236290 7 H 3.375534 3.387838 4.578709 2.267105 2.747682 8 C 1.415995 2.281227 3.410725 2.338306 3.348355 9 O 2.238003 3.406927 4.440867 3.547801 4.535517 10 C 3.074884 3.225414 4.084568 2.987644 3.913775 11 H 2.073301 2.599029 3.500909 2.751906 3.819567 12 H 3.864669 4.201355 4.958180 4.102409 5.029415 13 C 3.366017 2.921921 3.438878 2.782351 3.475475 14 H 2.966886 2.536925 2.737607 2.980776 3.721354 15 H 4.451007 3.997362 4.366708 3.814112 4.369899 16 C 3.635328 2.729305 3.284414 2.015791 2.291836 17 H 4.116187 2.947243 3.105371 2.501732 2.439174 18 C 4.475557 3.721588 4.481247 2.524755 2.560463 19 H 5.326648 4.416146 5.068326 3.130157 2.763838 20 C 4.506585 4.165548 5.150695 2.968296 3.308803 21 H 5.411010 5.114843 6.137092 3.805518 3.982864 22 C 3.725322 3.794092 4.853187 2.972481 3.714219 23 H 4.199324 4.555546 5.676264 3.798005 4.565920 6 7 8 9 10 6 C 0.000000 7 H 1.088862 0.000000 8 C 1.479879 2.257576 0.000000 9 O 2.497250 2.930538 1.220938 0.000000 10 C 2.686137 3.278502 2.701731 3.269308 0.000000 11 H 2.359981 3.158633 1.828083 2.371749 1.128868 12 H 3.712907 4.205608 3.504967 3.766585 1.119999 13 C 3.207232 3.951672 3.499283 4.370205 1.519414 14 H 3.586113 4.515470 3.540332 4.403547 2.155349 15 H 4.231024 4.856666 4.562400 5.344453 2.196135 16 C 2.838142 3.457703 3.682427 4.770211 2.499934 17 H 3.654057 4.326145 4.450615 5.600280 3.473489 18 C 2.898783 3.056000 4.091288 5.080138 2.924115 19 H 3.641131 3.638519 4.968489 5.991908 4.023310 20 C 2.631591 2.468390 3.731225 4.467332 2.531035 21 H 3.304358 2.778311 4.471831 5.078478 3.512840 22 C 2.266396 2.345827 2.845100 3.370594 1.488821 23 H 2.757573 2.558066 3.071826 3.203106 2.202732 11 12 13 14 15 11 H 0.000000 12 H 1.809534 0.000000 13 C 2.102747 2.205147 0.000000 14 H 2.214757 2.715399 1.125583 0.000000 15 H 3.013718 2.426343 1.122307 1.813400 0.000000 16 C 2.959974 3.441120 1.500737 2.156290 2.134925 17 H 3.814261 4.353626 2.197962 2.454825 2.613755 18 C 3.587997 3.803152 2.482580 3.411757 2.866372 19 H 4.651929 4.885140 3.465699 4.317906 3.728126 20 C 3.266077 3.265765 2.850499 3.875144 3.257942 21 H 4.221149 4.115963 3.937794 4.974903 4.245786 22 C 2.146229 2.153097 2.506995 3.391704 3.081220 23 H 2.632653 2.489862 3.499185 4.298175 4.013996 16 17 18 19 20 16 C 0.000000 17 H 1.103983 0.000000 18 C 1.405024 2.176402 0.000000 19 H 2.182042 2.520885 1.099243 0.000000 20 C 2.395468 3.401772 1.391875 2.169414 0.000000 21 H 3.401028 4.323349 2.165079 2.506283 1.100604 22 C 2.730752 3.834347 2.402112 3.398870 1.390486 23 H 3.826898 4.929185 3.399618 4.306245 2.163101 21 22 23 21 H 0.000000 22 C 2.163163 0.000000 23 H 2.493011 1.101968 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.056183 -0.011453 0.222622 2 6 0 -1.388137 1.131513 -0.251668 3 8 0 -1.857196 2.208665 0.077132 4 6 0 -0.211500 0.712468 -1.077383 5 1 0 0.142817 1.356789 -1.891814 6 6 0 -0.242332 -0.704536 -1.114900 7 1 0 0.290917 -1.384512 -1.777393 8 6 0 -1.371374 -1.149594 -0.268005 9 8 0 -1.840090 -2.232067 0.047027 10 6 0 0.703478 -0.685972 1.399147 11 1 0 -0.411373 -0.760769 1.238348 12 1 0 0.930849 -1.187241 2.374559 13 6 0 0.973676 0.808717 1.438083 14 1 0 0.051694 1.323147 1.828272 15 1 0 1.819543 1.057478 2.132490 16 6 0 1.312400 1.347833 0.079102 17 1 0 1.238013 2.446159 -0.004120 18 6 0 2.279133 0.653888 -0.667864 19 1 0 2.863638 1.166818 -1.444776 20 6 0 2.326166 -0.731554 -0.542745 21 1 0 3.003298 -1.321422 -1.179045 22 6 0 1.410692 -1.373455 0.283889 23 1 0 1.345155 -2.473472 0.283298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2337237 0.9143836 0.6903833 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.1421919811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.005243 -0.011499 0.010690 Ang= 1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.295474396365E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.006963776 0.000025816 0.000839751 2 6 -0.001869362 -0.000091965 -0.000787439 3 8 -0.000403906 0.000102513 0.000351043 4 6 -0.002933916 -0.003445565 -0.001690045 5 1 -0.004374157 -0.003238147 -0.000769170 6 6 0.007546229 0.004434918 0.000247717 7 1 -0.010025195 -0.001754460 -0.002094852 8 6 -0.018894137 -0.006918925 -0.012246262 9 8 -0.000460913 -0.002970801 0.000249089 10 6 0.003807169 0.008816277 0.001615156 11 1 0.023872869 -0.003388309 0.010753830 12 1 0.001279245 0.003425024 -0.000064549 13 6 -0.002613881 0.000520488 -0.000223696 14 1 0.001264733 0.001903118 0.000633345 15 1 0.000742338 -0.000904099 -0.000427988 16 6 0.009544201 0.001862492 0.001160599 17 1 -0.003122775 -0.001396661 -0.001475715 18 6 0.000395004 0.003997517 0.002092055 19 1 0.000925321 0.000597722 0.000386722 20 6 0.008813817 -0.001756660 0.000537575 21 1 -0.000221202 -0.000249466 -0.000088128 22 6 -0.004480631 0.001091342 0.001301652 23 1 -0.001827075 -0.000662169 -0.000300691 ------------------------------------------------------------------- Cartesian Forces: Max 0.023872869 RMS 0.005268145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023229897 RMS 0.002523228 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 --- -0.07092 0.00123 0.00777 0.01066 0.01258 Eigenvalues --- 0.01503 0.01721 0.01919 0.02001 0.02217 Eigenvalues --- 0.02540 0.02681 0.02913 0.03276 0.03590 Eigenvalues --- 0.03736 0.03896 0.04010 0.04735 0.04826 Eigenvalues --- 0.04833 0.05050 0.05343 0.06000 0.07033 Eigenvalues --- 0.07544 0.08164 0.08644 0.09333 0.10088 Eigenvalues --- 0.10711 0.10900 0.11071 0.11879 0.13229 Eigenvalues --- 0.14653 0.15553 0.16403 0.19502 0.22495 Eigenvalues --- 0.24407 0.30017 0.31397 0.32068 0.32598 Eigenvalues --- 0.33268 0.34005 0.34486 0.34762 0.34833 Eigenvalues --- 0.35571 0.36515 0.36863 0.37486 0.40282 Eigenvalues --- 0.42550 0.44805 0.49103 0.51265 0.54687 Eigenvalues --- 0.65071 1.17803 1.186301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.60732 0.38175 -0.17262 0.15955 -0.14640 D9 D91 D69 R6 R21 1 0.14199 0.13979 -0.13874 -0.13872 -0.13825 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00405 0.01148 0.00568 -0.07092 2 R2 -0.00086 0.01234 -0.00296 0.00123 3 R3 0.00158 0.00048 -0.00355 0.00777 4 R4 0.00238 -0.02266 0.00013 0.01066 5 R5 0.00755 -0.02731 0.00125 0.01258 6 R6 0.05374 -0.13872 0.00631 0.01503 7 R7 -0.13158 0.60732 0.01054 0.01721 8 R8 0.00529 -0.01203 0.00463 0.01919 9 R9 -0.00579 0.00441 -0.00390 0.02001 10 R10 -0.01659 0.38175 0.00332 0.02217 11 R11 0.00183 0.00049 -0.00272 0.02540 12 R12 0.57422 0.08760 0.00249 0.02681 13 R13 0.00012 0.00161 0.00027 0.02913 14 R14 -0.00173 0.00187 -0.00014 0.03276 15 R15 0.00591 0.00938 0.00326 0.03590 16 R16 0.00927 -0.01664 0.00269 0.03736 17 R17 0.00005 -0.00250 -0.00106 0.03896 18 R18 -0.00231 0.00632 0.00348 0.04010 19 R19 0.01934 -0.04155 -0.00206 0.04735 20 R20 0.00436 -0.00639 -0.00474 0.04826 21 R21 0.04686 -0.13825 0.00207 0.04833 22 R22 -0.00138 0.00231 -0.00211 0.05050 23 R23 -0.03644 0.10591 0.00003 0.05343 24 R24 -0.00102 0.00063 -0.00778 0.06000 25 R25 0.04264 -0.11020 0.00868 0.07033 26 R26 0.00381 -0.00130 0.01416 0.07544 27 A1 0.00508 -0.01503 -0.00323 0.08164 28 A2 -0.00436 0.00459 0.00550 0.08644 29 A3 0.00843 -0.01758 0.00181 0.09333 30 A4 -0.00407 0.01305 0.00759 0.10088 31 A5 -0.04035 0.02027 0.00837 0.10711 32 A6 -0.01437 0.03554 0.00812 0.10900 33 A7 0.07112 -0.07530 -0.00490 0.11071 34 A8 -0.05246 0.04376 -0.00241 0.11879 35 A9 0.11206 -0.07832 -0.00113 0.13229 36 A10 -0.00502 -0.01750 -0.00240 0.14653 37 A11 -0.02135 0.01380 0.00440 0.15553 38 A12 -0.00387 0.01742 0.00093 0.16403 39 A13 -0.01719 -0.00170 0.00479 0.19502 40 A14 -0.00166 -0.01582 0.00381 0.22495 41 A15 0.07990 -0.03498 0.00246 0.24407 42 A16 0.05879 -0.03760 0.00043 0.30017 43 A17 0.00431 -0.01850 -0.00263 0.31397 44 A18 -0.00572 0.00612 0.00037 0.32068 45 A19 0.05680 -0.00738 0.00025 0.32598 46 A20 0.00116 0.01204 -0.00159 0.33268 47 A21 -0.02640 0.00775 -0.00205 0.34005 48 A22 -0.01140 0.00148 0.00083 0.34486 49 A23 -0.00021 -0.01717 -0.00041 0.34762 50 A24 -0.00627 0.00996 -0.00114 0.34833 51 A25 0.00607 0.03075 -0.00125 0.35571 52 A26 0.01294 -0.02241 -0.00021 0.36515 53 A27 0.00186 -0.01237 0.00193 0.36863 54 A28 -0.01416 0.01298 -0.00273 0.37486 55 A29 -0.12371 0.04352 0.00251 0.40282 56 A30 0.00005 0.01330 -0.00038 0.42550 57 A31 0.00652 -0.01993 0.00148 0.44805 58 A32 -0.01225 0.02684 -0.00068 0.49103 59 A33 0.00414 0.00012 -0.00538 0.51265 60 A34 -0.00070 0.01556 0.00380 0.54687 61 A35 0.00274 -0.03604 0.00182 0.65071 62 A36 0.09217 -0.08320 0.00242 1.17803 63 A37 -0.01749 -0.02180 0.00296 1.18630 64 A38 0.08958 -0.09559 0.000001000.00000 65 A39 -0.01429 0.03511 0.000001000.00000 66 A40 -0.05771 0.05877 0.000001000.00000 67 A41 -0.02184 0.02022 0.000001000.00000 68 A42 -0.00825 0.02015 0.000001000.00000 69 A43 -0.01839 0.02162 0.000001000.00000 70 A44 0.02288 -0.03717 0.000001000.00000 71 A45 0.02117 -0.03292 0.000001000.00000 72 A46 -0.01429 0.01741 0.000001000.00000 73 A47 -0.00840 0.01754 0.000001000.00000 74 A48 0.09494 -0.04531 0.000001000.00000 75 A49 0.05045 -0.04232 0.000001000.00000 76 A50 -0.02275 -0.01913 0.000001000.00000 77 A51 -0.01939 0.00806 0.000001000.00000 78 A52 0.00034 0.01023 0.000001000.00000 79 A53 -0.01040 0.00678 0.000001000.00000 80 D1 0.00016 0.02917 0.000001000.00000 81 D2 0.00121 0.04982 0.000001000.00000 82 D3 -0.00582 -0.02472 0.000001000.00000 83 D4 -0.00034 -0.01750 0.000001000.00000 84 D5 -0.01503 -0.01474 0.000001000.00000 85 D6 -0.18029 0.11619 0.000001000.00000 86 D7 0.00300 -0.05393 0.000001000.00000 87 D8 -0.01555 -0.01632 0.000001000.00000 88 D9 -0.17897 0.14199 0.000001000.00000 89 D10 0.00432 -0.02813 0.000001000.00000 90 D11 -0.01423 0.00948 0.000001000.00000 91 D12 -0.14852 0.11610 0.000001000.00000 92 D13 -0.00611 0.03630 0.000001000.00000 93 D14 -0.06315 0.07245 0.000001000.00000 94 D15 0.04108 -0.05566 0.000001000.00000 95 D16 0.18349 -0.13546 0.000001000.00000 96 D17 0.12646 -0.09931 0.000001000.00000 97 D18 -0.07595 0.03939 0.000001000.00000 98 D19 0.06645 -0.04041 0.000001000.00000 99 D20 0.00942 -0.00425 0.000001000.00000 100 D21 0.01651 -0.00874 0.000001000.00000 101 D22 0.00309 -0.00593 0.000001000.00000 102 D23 0.00263 0.00622 0.000001000.00000 103 D24 0.00785 -0.01362 0.000001000.00000 104 D25 -0.00557 -0.01081 0.000001000.00000 105 D26 -0.00603 0.00134 0.000001000.00000 106 D27 0.00062 -0.00664 0.000001000.00000 107 D28 -0.01280 -0.00383 0.000001000.00000 108 D29 -0.01325 0.00831 0.000001000.00000 109 D30 0.00756 -0.00880 0.000001000.00000 110 D31 0.00041 -0.01842 0.000001000.00000 111 D32 -0.04308 -0.00495 0.000001000.00000 112 D33 0.14115 -0.08604 0.000001000.00000 113 D34 0.13400 -0.09566 0.000001000.00000 114 D35 0.09051 -0.08219 0.000001000.00000 115 D36 0.01010 -0.02067 0.000001000.00000 116 D37 0.00294 -0.03029 0.000001000.00000 117 D38 -0.02545 0.00664 0.000001000.00000 118 D39 -0.00019 -0.00494 0.000001000.00000 119 D40 -0.00100 0.00261 0.000001000.00000 120 D41 -0.03045 0.01345 0.000001000.00000 121 D42 -0.00520 0.00187 0.000001000.00000 122 D43 -0.00600 0.00943 0.000001000.00000 123 D44 -0.03707 0.00107 0.000001000.00000 124 D45 -0.01182 -0.01051 0.000001000.00000 125 D46 -0.01262 -0.00296 0.000001000.00000 126 D47 0.09842 -0.02465 0.000001000.00000 127 D48 0.10485 -0.04478 0.000001000.00000 128 D49 0.09675 -0.02996 0.000001000.00000 129 D50 -0.08499 0.00200 0.000001000.00000 130 D51 -0.09659 0.03064 0.000001000.00000 131 D52 -0.07951 -0.00569 0.000001000.00000 132 D53 -0.04210 -0.01434 0.000001000.00000 133 D54 -0.03318 -0.01755 0.000001000.00000 134 D55 -0.03368 -0.05907 0.000001000.00000 135 D56 -0.04440 0.01091 0.000001000.00000 136 D57 -0.03548 0.00770 0.000001000.00000 137 D58 -0.03598 -0.03382 0.000001000.00000 138 D59 -0.04600 0.03548 0.000001000.00000 139 D60 -0.03708 0.03227 0.000001000.00000 140 D61 -0.03757 -0.00925 0.000001000.00000 141 D62 0.05553 -0.01885 0.000001000.00000 142 D63 0.17849 -0.09924 0.000001000.00000 143 D64 0.03404 0.02368 0.000001000.00000 144 D65 0.06005 -0.02852 0.000001000.00000 145 D66 0.18301 -0.10892 0.000001000.00000 146 D67 0.03856 0.01400 0.000001000.00000 147 D68 0.06779 -0.05834 0.000001000.00000 148 D69 0.19075 -0.13874 0.000001000.00000 149 D70 0.04630 -0.01581 0.000001000.00000 150 D71 0.00266 0.01957 0.000001000.00000 151 D72 0.02883 -0.03876 0.000001000.00000 152 D73 -0.13578 0.15955 0.000001000.00000 153 D74 0.01089 -0.02458 0.000001000.00000 154 D75 0.03706 -0.08291 0.000001000.00000 155 D76 -0.12755 0.11540 0.000001000.00000 156 D77 0.00478 -0.01289 0.000001000.00000 157 D78 0.03095 -0.07122 0.000001000.00000 158 D79 -0.13366 0.12709 0.000001000.00000 159 D80 0.00907 -0.01050 0.000001000.00000 160 D81 0.03123 -0.03672 0.000001000.00000 161 D82 0.15215 -0.14640 0.000001000.00000 162 D83 0.17430 -0.17262 0.000001000.00000 163 D84 -0.02050 0.06938 0.000001000.00000 164 D85 0.00166 0.04315 0.000001000.00000 165 D86 -0.04865 0.05308 0.000001000.00000 166 D87 -0.03387 0.03295 0.000001000.00000 167 D88 -0.02330 0.02098 0.000001000.00000 168 D89 -0.00853 0.00085 0.000001000.00000 169 D90 -0.01830 0.05775 0.000001000.00000 170 D91 -0.16542 0.13979 0.000001000.00000 171 D92 -0.01628 0.01134 0.000001000.00000 172 D93 -0.00564 0.04123 0.000001000.00000 173 D94 -0.15276 0.12327 0.000001000.00000 174 D95 -0.00362 -0.00518 0.000001000.00000 RFO step: Lambda0=4.516431375D-04 Lambda=-1.53717929D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.03037395 RMS(Int)= 0.00397211 Iteration 2 RMS(Cart)= 0.00460393 RMS(Int)= 0.00057233 Iteration 3 RMS(Cart)= 0.00001087 RMS(Int)= 0.00057221 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65747 0.00042 0.00000 0.00255 0.00190 2.65937 R2 2.67584 0.00350 0.00000 -0.00456 -0.00467 2.67117 R3 2.30545 0.00050 0.00000 0.00039 0.00039 2.30584 R4 2.82947 0.00116 0.00000 -0.00365 -0.00394 2.82553 R5 2.07353 -0.00003 0.00000 -0.00204 -0.00204 2.07148 R6 2.67932 -0.00083 0.00000 -0.00115 -0.00124 2.67808 R7 3.80929 0.01134 0.00000 0.07095 0.07001 3.87930 R8 2.05765 -0.00024 0.00000 0.00092 0.00092 2.05857 R9 2.79657 0.00225 0.00000 -0.00032 -0.00110 2.79547 R10 4.28287 0.00893 0.00000 -0.04017 -0.03968 4.24319 R11 2.30724 0.00275 0.00000 -0.00019 -0.00019 2.30705 R12 3.45458 0.02323 0.00000 0.25559 0.25587 3.71044 R13 2.13325 0.00312 0.00000 0.00025 0.00127 2.13453 R14 2.11649 -0.00011 0.00000 0.00122 0.00122 2.11771 R15 2.87128 0.00006 0.00000 -0.00007 0.00046 2.87174 R16 2.81346 -0.00024 0.00000 0.00169 0.00239 2.81585 R17 2.12704 -0.00048 0.00000 -0.00325 -0.00325 2.12379 R18 2.12085 -0.00003 0.00000 0.00212 0.00212 2.12297 R19 2.83598 0.00082 0.00000 -0.00556 -0.00569 2.83029 R20 2.08623 -0.00004 0.00000 -0.00088 -0.00088 2.08534 R21 2.65511 -0.00096 0.00000 0.00079 0.00073 2.65584 R22 2.07727 0.00000 0.00000 -0.00038 -0.00038 2.07689 R23 2.63026 0.00115 0.00000 -0.00080 -0.00071 2.62956 R24 2.07984 0.00002 0.00000 -0.00052 -0.00052 2.07932 R25 2.62764 -0.00207 0.00000 0.00687 0.00702 2.63466 R26 2.08242 -0.00003 0.00000 -0.00014 -0.00014 2.08228 A1 1.88249 -0.00078 0.00000 0.00065 0.00051 1.88301 A2 2.03092 -0.00040 0.00000 -0.00186 -0.00176 2.02916 A3 1.90905 0.00059 0.00000 -0.00115 -0.00142 1.90763 A4 2.34321 -0.00018 0.00000 0.00304 0.00313 2.34635 A5 2.09294 -0.00159 0.00000 -0.00769 -0.00796 2.08498 A6 1.85168 0.00055 0.00000 0.00150 0.00187 1.85356 A7 1.76143 0.00215 0.00000 0.01137 0.01094 1.77238 A8 2.18248 -0.00062 0.00000 -0.00533 -0.00550 2.17698 A9 1.56743 0.00178 0.00000 0.01500 0.01519 1.58262 A10 1.92477 -0.00124 0.00000 -0.00766 -0.00767 1.91710 A11 2.25179 -0.00037 0.00000 -0.01371 -0.01557 2.23622 A12 1.87760 0.00010 0.00000 -0.00010 -0.00082 1.87678 A13 1.83670 -0.00068 0.00000 -0.00025 -0.00055 1.83615 A14 2.13413 -0.00049 0.00000 -0.00547 -0.00771 2.12642 A15 1.40403 0.00224 0.00000 0.06482 0.06585 1.46988 A16 1.68554 0.00177 0.00000 0.01942 0.01937 1.70491 A17 1.90237 -0.00047 0.00000 0.00061 0.00098 1.90335 A18 2.02367 0.00037 0.00000 0.00041 -0.00002 2.02366 A19 1.36689 0.00317 0.00000 -0.00312 -0.00152 1.36537 A20 2.35630 0.00004 0.00000 -0.00031 -0.00041 2.35589 A21 1.57774 -0.00188 0.00000 -0.00606 -0.00697 1.57078 A22 1.74930 0.00076 0.00000 -0.00555 -0.00592 1.74338 A23 1.87013 0.00019 0.00000 -0.00625 -0.00718 1.86296 A24 1.81775 0.00033 0.00000 0.02420 0.02624 1.84399 A25 1.90903 -0.00053 0.00000 -0.00411 -0.00481 1.90422 A26 1.96261 0.00018 0.00000 -0.00912 -0.00953 1.95307 A27 1.92760 0.00008 0.00000 -0.00278 -0.00202 1.92558 A28 1.97031 -0.00025 0.00000 -0.00078 -0.00168 1.96863 A29 2.27850 -0.00183 0.00000 -0.06736 -0.06639 2.21210 A30 1.88895 0.00029 0.00000 0.00987 0.00990 1.89886 A31 1.94758 0.00002 0.00000 -0.00863 -0.00892 1.93866 A32 1.95015 -0.00039 0.00000 -0.00024 -0.00005 1.95010 A33 1.87713 -0.00047 0.00000 -0.00386 -0.00376 1.87338 A34 1.91198 0.00077 0.00000 0.01126 0.01123 1.92321 A35 1.88657 -0.00020 0.00000 -0.00816 -0.00837 1.87820 A36 1.80870 0.00243 0.00000 0.01156 0.01144 1.82014 A37 1.79199 -0.00194 0.00000 -0.03067 -0.03087 1.76112 A38 1.63030 0.00073 0.00000 0.00711 0.00737 1.63768 A39 1.99374 0.00064 0.00000 0.01233 0.01265 2.00639 A40 2.04799 -0.00090 0.00000 -0.00470 -0.00504 2.04295 A41 2.09169 -0.00045 0.00000 -0.00109 -0.00109 2.09060 A42 2.10731 0.00020 0.00000 0.00300 0.00309 2.11040 A43 2.05678 -0.00040 0.00000 -0.00616 -0.00635 2.05043 A44 2.10602 0.00012 0.00000 0.00276 0.00289 2.10891 A45 2.09704 0.00020 0.00000 0.00324 0.00314 2.10018 A46 2.08369 -0.00033 0.00000 -0.00629 -0.00633 2.07735 A47 2.09595 0.00004 0.00000 0.00033 0.00020 2.09616 A48 1.55037 0.00330 0.00000 0.04968 0.04988 1.60026 A49 1.54783 0.00098 0.00000 0.02478 0.02479 1.57262 A50 1.82442 -0.00160 0.00000 -0.03045 -0.03013 1.79430 A51 2.14707 0.00006 0.00000 -0.00914 -0.01050 2.13657 A52 2.01872 0.00003 0.00000 0.00363 0.00368 2.02240 A53 2.09400 -0.00072 0.00000 -0.00533 -0.00533 2.08867 D1 3.13576 -0.00024 0.00000 -0.01501 -0.01500 3.12076 D2 -0.00826 0.00055 0.00000 -0.00328 -0.00347 -0.01172 D3 -0.02471 -0.00068 0.00000 0.01827 0.01846 -0.00625 D4 -3.12884 0.00081 0.00000 0.00269 0.00277 -3.12606 D5 1.48236 -0.00147 0.00000 0.01045 0.01014 1.49250 D6 2.63637 -0.00286 0.00000 -0.03271 -0.03236 2.60400 D7 0.03894 -0.00016 0.00000 -0.01337 -0.01327 0.02567 D8 -1.96873 0.00013 0.00000 -0.01013 -0.01000 -1.97873 D9 -0.50827 -0.00186 0.00000 -0.01804 -0.01789 -0.52616 D10 -3.10570 0.00084 0.00000 0.00129 0.00121 -3.10449 D11 1.16982 0.00113 0.00000 0.00453 0.00447 1.17430 D12 2.87760 -0.00429 0.00000 -0.07884 -0.07848 2.79912 D13 -0.05238 -0.00026 0.00000 0.02383 0.02384 -0.02854 D14 -1.83553 -0.00199 0.00000 0.00250 0.00292 -1.83260 D15 0.31609 -0.00105 0.00000 -0.05746 -0.05729 0.25880 D16 -2.61389 0.00299 0.00000 0.04522 0.04503 -2.56886 D17 1.88615 0.00126 0.00000 0.02389 0.02411 1.91026 D18 -1.51237 -0.00208 0.00000 -0.06833 -0.06830 -1.58067 D19 1.84083 0.00195 0.00000 0.03434 0.03402 1.87485 D20 0.05769 0.00022 0.00000 0.01301 0.01310 0.07079 D21 0.86236 0.00124 0.00000 -0.00400 -0.00379 0.85856 D22 -1.21757 0.00037 0.00000 -0.00976 -0.00960 -1.22717 D23 2.94282 0.00102 0.00000 -0.00436 -0.00432 2.93851 D24 2.96520 0.00025 0.00000 -0.00729 -0.00710 2.95809 D25 0.88527 -0.00063 0.00000 -0.01305 -0.01291 0.87236 D26 -1.23752 0.00003 0.00000 -0.00765 -0.00763 -1.24515 D27 -1.08992 0.00004 0.00000 -0.00836 -0.00831 -1.09823 D28 3.11334 -0.00083 0.00000 -0.01412 -0.01412 3.09921 D29 0.99055 -0.00017 0.00000 -0.00872 -0.00884 0.98171 D30 0.04967 0.00059 0.00000 -0.02693 -0.02706 0.02262 D31 -3.13957 -0.00130 0.00000 -0.00709 -0.00709 3.13652 D32 -1.30773 -0.00215 0.00000 -0.02146 -0.02292 -1.33065 D33 -2.89769 0.00428 0.00000 0.06859 0.06870 -2.82900 D34 0.19625 0.00239 0.00000 0.08843 0.08866 0.28491 D35 2.02809 0.00154 0.00000 0.07406 0.07283 2.10092 D36 1.93986 0.00054 0.00000 -0.02000 -0.02057 1.91929 D37 -1.24938 -0.00135 0.00000 -0.00016 -0.00061 -1.25000 D38 1.06709 -0.00081 0.00000 -0.02166 -0.02111 1.04597 D39 -1.08085 -0.00070 0.00000 -0.00952 -0.01008 -1.09094 D40 3.09594 -0.00003 0.00000 -0.00724 -0.00743 3.08851 D41 -2.98186 -0.00071 0.00000 -0.02199 -0.02148 -3.00334 D42 1.15339 -0.00060 0.00000 -0.00985 -0.01045 1.14293 D43 -0.95300 0.00007 0.00000 -0.00756 -0.00780 -0.96081 D44 -0.85752 -0.00136 0.00000 -0.02797 -0.02664 -0.88416 D45 -3.00546 -0.00124 0.00000 -0.01582 -0.01561 -3.02106 D46 1.17134 -0.00057 0.00000 -0.01354 -0.01296 1.15838 D47 -2.31975 0.00269 0.00000 0.05748 0.05690 -2.26285 D48 -0.41160 0.00241 0.00000 0.05962 0.05953 -0.35207 D49 1.96281 0.00210 0.00000 0.05658 0.05620 2.01901 D50 -2.40397 -0.00176 0.00000 -0.04635 -0.04469 -2.44866 D51 1.79640 -0.00223 0.00000 -0.04502 -0.04340 1.75300 D52 -0.31414 -0.00185 0.00000 -0.05561 -0.05384 -0.36798 D53 0.50563 0.00026 0.00000 -0.02521 -0.02529 0.48034 D54 2.56772 -0.00012 0.00000 -0.02882 -0.02898 2.53874 D55 -1.60099 -0.00064 0.00000 -0.04556 -0.04592 -1.64691 D56 -1.51322 -0.00024 0.00000 -0.02748 -0.02732 -1.54054 D57 0.54887 -0.00062 0.00000 -0.03108 -0.03101 0.51786 D58 2.66335 -0.00114 0.00000 -0.04782 -0.04796 2.61539 D59 2.57469 -0.00030 0.00000 -0.01560 -0.01556 2.55913 D60 -1.64641 -0.00068 0.00000 -0.01921 -0.01924 -1.66565 D61 0.46807 -0.00120 0.00000 -0.03595 -0.03619 0.43188 D62 0.59344 0.00061 0.00000 0.04479 0.04679 0.64023 D63 2.12356 0.00392 0.00000 0.10714 0.10834 2.23191 D64 -1.24932 0.00076 0.00000 0.05384 0.05496 -1.19435 D65 2.64757 0.00056 0.00000 0.03301 0.03400 2.68156 D66 -2.10550 0.00388 0.00000 0.09537 0.09555 -2.00995 D67 0.80481 0.00072 0.00000 0.04206 0.04217 0.84698 D68 -1.42163 0.00068 0.00000 0.01795 0.01838 -1.40325 D69 0.10849 0.00400 0.00000 0.08031 0.07994 0.18843 D70 3.01880 0.00083 0.00000 0.02700 0.02656 3.04535 D71 0.92059 0.00009 0.00000 -0.00304 -0.00260 0.91799 D72 2.85613 -0.00052 0.00000 -0.02722 -0.02698 2.82915 D73 -0.84573 -0.00185 0.00000 -0.01643 -0.01608 -0.86180 D74 -1.17255 -0.00053 0.00000 -0.02272 -0.02263 -1.19518 D75 0.76300 -0.00114 0.00000 -0.04691 -0.04701 0.71599 D76 -2.93887 -0.00248 0.00000 -0.03611 -0.03610 -2.97497 D77 3.07009 -0.00028 0.00000 -0.01967 -0.01949 3.05060 D78 -1.27755 -0.00089 0.00000 -0.04385 -0.04387 -1.32143 D79 1.30377 -0.00222 0.00000 -0.03306 -0.03297 1.27081 D80 1.70309 -0.00093 0.00000 0.01066 0.01061 1.71371 D81 -1.26657 -0.00037 0.00000 0.01297 0.01277 -1.25380 D82 -2.70819 0.00207 0.00000 0.02686 0.02670 -2.68148 D83 0.60533 0.00263 0.00000 0.02917 0.02886 0.63419 D84 -0.15939 0.00100 0.00000 0.04262 0.04261 -0.11679 D85 -3.12906 0.00156 0.00000 0.04493 0.04476 -3.08430 D86 3.04177 -0.00091 0.00000 -0.01257 -0.01242 3.02936 D87 0.02239 -0.00012 0.00000 0.01288 0.01282 0.03521 D88 0.07198 -0.00036 0.00000 -0.01029 -0.01028 0.06169 D89 -2.94741 0.00043 0.00000 0.01516 0.01495 -2.93246 D90 1.14142 0.00098 0.00000 0.00497 0.00500 1.14642 D91 -0.39008 -0.00360 0.00000 -0.07091 -0.07036 -0.46044 D92 2.99236 -0.00040 0.00000 -0.01650 -0.01613 2.97624 D93 -1.87804 0.00176 0.00000 0.03020 0.02996 -1.84808 D94 2.87365 -0.00282 0.00000 -0.04568 -0.04540 2.82825 D95 -0.02710 0.00038 0.00000 0.00873 0.00884 -0.01826 Item Value Threshold Converged? Maximum Force 0.023230 0.000450 NO RMS Force 0.002523 0.000300 NO Maximum Displacement 0.134973 0.001800 NO RMS Displacement 0.033446 0.001200 NO Predicted change in Energy=-8.803617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.414992 -1.328737 1.126295 2 6 0 -2.700345 0.038685 0.955506 3 8 0 -3.300394 0.583081 1.867900 4 6 0 -2.179096 0.490328 -0.371127 5 1 0 -2.694815 1.295412 -0.907306 6 6 0 -1.613443 -0.655188 -0.984505 7 1 0 -1.399676 -0.816268 -2.040458 8 6 0 -1.748401 -1.781518 -0.035039 9 8 0 -1.444695 -2.963881 -0.049898 10 6 0 0.530585 -0.338116 0.677383 11 1 0 -0.260620 -1.064544 1.026900 12 1 0 1.499875 -0.675406 1.127448 13 6 0 0.102271 1.020532 1.206522 14 1 0 -0.505101 0.870479 2.140144 15 1 0 0.993710 1.645417 1.483907 16 6 0 -0.689888 1.786228 0.191938 17 1 0 -1.283747 2.622381 0.599279 18 6 0 -0.151061 1.878370 -1.102801 19 1 0 -0.401170 2.723242 -1.759709 20 6 0 0.530059 0.769392 -1.595263 21 1 0 0.878808 0.749702 -2.638676 22 6 0 0.608196 -0.380042 -0.810089 23 1 0 1.004557 -1.311725 -1.244873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407280 0.000000 3 O 2.233598 1.220200 0.000000 4 C 2.367892 1.495204 2.505823 0.000000 5 H 3.331665 2.247101 2.928465 1.096182 0.000000 6 C 2.356189 2.329476 3.537700 1.417181 2.231628 7 H 3.364790 3.376164 4.565760 2.258618 2.724080 8 C 1.413524 2.280463 3.408985 2.336607 3.335273 9 O 2.235756 3.406302 4.438751 3.545997 4.521010 10 C 3.139948 3.264695 4.116106 3.021268 3.947513 11 H 2.172786 2.678520 3.558395 2.837720 3.903313 12 H 3.969009 4.263958 5.017434 4.139987 5.061598 13 C 3.444142 2.980216 3.493839 2.823955 3.516748 14 H 3.084173 2.629514 2.823185 3.041916 3.776555 15 H 4.537921 4.062861 4.440195 3.852542 4.409719 16 C 3.681306 2.771079 3.327334 2.052837 2.338583 17 H 4.143524 2.968018 3.136082 2.507785 2.453927 18 C 4.514397 3.757647 4.518974 2.564163 2.617010 19 H 5.366846 4.457067 5.113251 3.174128 2.833037 20 C 4.525743 4.180415 5.167260 2.985952 3.339131 21 H 5.417014 5.121917 6.148391 3.815735 4.008270 22 C 3.713391 3.773473 4.834905 2.952834 3.704927 23 H 4.161255 4.515703 5.640235 3.761180 4.538333 6 7 8 9 10 6 C 0.000000 7 H 1.089348 0.000000 8 C 1.479297 2.252781 0.000000 9 O 2.496404 2.928583 1.220837 0.000000 10 C 2.731166 3.367669 2.790113 3.365310 0.000000 11 H 2.458344 3.281428 1.963481 2.483749 1.129542 12 H 3.762115 4.296844 3.623005 3.910724 1.120646 13 C 3.248432 4.021512 3.580216 4.455025 1.519660 14 H 3.649591 4.595956 3.648329 4.514581 2.161716 15 H 4.264164 4.920299 4.644379 5.435440 2.190746 16 C 2.863125 3.501482 3.728375 4.815782 2.497608 17 H 3.655069 4.336583 4.473543 5.626159 3.473102 18 C 2.927707 3.114372 4.133568 5.121473 2.923440 19 H 3.672102 3.688356 5.008231 6.029575 4.022374 20 C 2.645195 2.537005 3.759365 4.497237 2.528140 21 H 3.304741 2.828713 4.481990 5.088334 3.507258 22 C 2.245398 2.394922 2.849279 3.386515 1.490085 23 H 2.711597 2.580459 3.043548 3.186914 2.206272 11 12 13 14 15 11 H 0.000000 12 H 1.805791 0.000000 13 C 2.124029 2.199036 0.000000 14 H 2.245752 2.726764 1.123862 0.000000 15 H 3.020942 2.401975 1.123427 1.810417 0.000000 16 C 3.001389 3.424892 1.497727 2.160613 2.126856 17 H 3.850074 4.347748 2.203567 2.459617 2.631319 18 C 3.634332 3.771123 2.476496 3.414363 2.838279 19 H 4.704494 4.847727 3.457050 4.318841 3.691672 20 C 3.296094 3.231275 2.845360 3.877505 3.234761 21 H 4.245731 4.074353 3.932163 4.976637 4.220332 22 C 2.144274 2.153226 2.506848 3.392213 3.084400 23 H 2.612034 2.505624 3.501840 4.301096 4.023810 16 17 18 19 20 16 C 0.000000 17 H 1.103515 0.000000 18 C 1.405408 2.175685 0.000000 19 H 2.184097 2.520702 1.099041 0.000000 20 C 2.390882 3.396980 1.391501 2.170659 0.000000 21 H 3.398172 4.320639 2.166434 2.511133 1.100329 22 C 2.716948 3.818417 2.400536 3.398671 1.394203 23 H 3.812202 4.910644 3.395930 4.303729 2.163093 21 22 23 21 H 0.000000 22 C 2.166399 0.000000 23 H 2.491582 1.101895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.071036 0.030115 0.246707 2 6 0 -1.380017 1.153437 -0.244289 3 8 0 -1.825391 2.243545 0.075392 4 6 0 -0.228589 0.697897 -1.082341 5 1 0 0.105309 1.317847 -1.922454 6 6 0 -0.285525 -0.718070 -1.096348 7 1 0 0.177250 -1.402793 -1.806047 8 6 0 -1.427263 -1.126531 -0.249050 9 8 0 -1.921823 -2.194158 0.076567 10 6 0 0.753635 -0.664913 1.428843 11 1 0 -0.371382 -0.739201 1.360406 12 1 0 1.051157 -1.151536 2.393480 13 6 0 1.067439 0.821985 1.423579 14 1 0 0.190479 1.378677 1.852650 15 1 0 1.957318 1.049380 2.070491 16 6 0 1.370997 1.319819 0.044015 17 1 0 1.302108 2.413970 -0.081818 18 6 0 2.305768 0.588101 -0.708291 19 1 0 2.895756 1.071057 -1.499846 20 6 0 2.304297 -0.795856 -0.563592 21 1 0 2.941445 -1.422365 -1.205661 22 6 0 1.361109 -1.387210 0.275752 23 1 0 1.245459 -2.483012 0.279816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2303620 0.8952621 0.6816248 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4229995842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.006720 -0.008886 0.011935 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.390504379446E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003711091 0.000351146 0.000778491 2 6 -0.001216326 -0.000002845 -0.000068547 3 8 0.000411884 0.000080490 0.000146125 4 6 -0.000767614 -0.000645439 -0.000406469 5 1 -0.001820725 -0.001245784 -0.000369875 6 6 0.009674161 0.003748431 -0.000530458 7 1 -0.006389800 -0.000818516 -0.001276584 8 6 -0.011982378 -0.005209534 -0.007715582 9 8 -0.000084674 -0.001753322 0.000362544 10 6 -0.000339439 0.004343801 0.000515956 11 1 0.016063037 -0.002244514 0.007161799 12 1 0.001224138 0.003095536 -0.000579937 13 6 -0.002604757 -0.000749110 -0.000444727 14 1 0.000077402 0.001128727 0.000107589 15 1 0.000667817 -0.000925588 -0.000029005 16 6 0.004588781 0.002672723 0.000006911 17 1 -0.002254583 -0.001310298 -0.000822485 18 6 -0.000816954 0.000934461 0.001395968 19 1 0.000865334 0.000478504 0.000431907 20 6 0.004696168 -0.002121599 0.000312266 21 1 0.000037619 -0.000073407 0.000015284 22 6 -0.004399719 0.001134903 0.000887201 23 1 -0.001918282 -0.000868767 0.000121629 ------------------------------------------------------------------- Cartesian Forces: Max 0.016063037 RMS 0.003519917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013378738 RMS 0.001375380 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 --- -0.07104 0.00161 0.00761 0.01065 0.01260 Eigenvalues --- 0.01424 0.01653 0.01892 0.01988 0.02210 Eigenvalues --- 0.02541 0.02688 0.02917 0.03288 0.03567 Eigenvalues --- 0.03722 0.03896 0.03990 0.04714 0.04792 Eigenvalues --- 0.04874 0.05040 0.05347 0.05902 0.06904 Eigenvalues --- 0.07470 0.08154 0.08627 0.09350 0.10082 Eigenvalues --- 0.10595 0.10847 0.11042 0.11898 0.13244 Eigenvalues --- 0.14627 0.15572 0.16448 0.19444 0.22503 Eigenvalues --- 0.24361 0.30027 0.31394 0.32068 0.32594 Eigenvalues --- 0.33273 0.34010 0.34481 0.34762 0.34834 Eigenvalues --- 0.35563 0.36514 0.36859 0.37503 0.40375 Eigenvalues --- 0.42524 0.44811 0.49109 0.51255 0.54545 Eigenvalues --- 0.65090 1.17777 1.186151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.60803 0.38115 -0.17210 0.15873 -0.14621 D9 D91 D69 R21 R6 1 0.14245 0.13902 -0.13870 -0.13831 -0.13759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00436 0.01242 0.00071 -0.07104 2 R2 -0.00211 0.01251 -0.00262 0.00161 3 R3 0.00133 0.00051 -0.00435 0.00761 4 R4 0.00203 -0.02291 0.00062 0.01065 5 R5 0.00777 -0.02745 0.00103 0.01260 6 R6 0.05301 -0.13759 0.00828 0.01424 7 R7 -0.13881 0.60803 0.00681 0.01653 8 R8 0.00673 -0.01210 -0.00160 0.01892 9 R9 -0.00413 0.00408 -0.00102 0.01988 10 R10 -0.06742 0.38115 0.00165 0.02210 11 R11 0.00143 0.00045 -0.00157 0.02541 12 R12 0.54850 0.07952 0.00147 0.02688 13 R13 0.00117 0.00088 0.00021 0.02917 14 R14 -0.00139 0.00194 -0.00014 0.03288 15 R15 0.00673 0.00842 0.00224 0.03567 16 R16 0.01288 -0.01799 0.00158 0.03722 17 R17 -0.00057 -0.00250 -0.00057 0.03896 18 R18 -0.00197 0.00629 0.00194 0.03990 19 R19 0.01767 -0.04162 -0.00224 0.04714 20 R20 0.00454 -0.00633 -0.00243 0.04792 21 R21 0.04542 -0.13831 -0.00009 0.04874 22 R22 -0.00161 0.00234 -0.00119 0.05040 23 R23 -0.03382 0.10428 0.00030 0.05347 24 R24 -0.00142 0.00062 -0.00445 0.05902 25 R25 0.04429 -0.10988 0.00499 0.06904 26 R26 0.00429 -0.00136 0.00496 0.07470 27 A1 0.00572 -0.01463 -0.00116 0.08154 28 A2 -0.00392 0.00461 0.00207 0.08627 29 A3 0.00743 -0.01802 0.00090 0.09350 30 A4 -0.00354 0.01319 0.00325 0.10082 31 A5 -0.04032 0.02326 0.00415 0.10595 32 A6 -0.01257 0.03530 -0.00196 0.10847 33 A7 0.06755 -0.07540 -0.00119 0.11042 34 A8 -0.05194 0.04499 -0.00058 0.11898 35 A9 0.10661 -0.07927 0.00031 0.13244 36 A10 -0.00526 -0.01737 -0.00103 0.14627 37 A11 -0.02980 0.01652 0.00067 0.15572 38 A12 -0.00549 0.01740 0.00049 0.16448 39 A13 -0.01171 -0.00023 0.00258 0.19444 40 A14 -0.01046 -0.01066 0.00112 0.22503 41 A15 0.09007 -0.03698 0.00218 0.24361 42 A16 0.06121 -0.03766 -0.00008 0.30027 43 A17 0.00489 -0.01873 -0.00113 0.31394 44 A18 -0.00532 0.00649 0.00013 0.32068 45 A19 0.06080 -0.01025 -0.00024 0.32594 46 A20 0.00037 0.01205 -0.00039 0.33273 47 A21 -0.03066 0.00958 -0.00070 0.34010 48 A22 -0.01312 0.00167 0.00061 0.34481 49 A23 -0.00219 -0.01592 -0.00030 0.34762 50 A24 0.00452 0.00834 -0.00030 0.34834 51 A25 0.00344 0.02912 -0.00048 0.35563 52 A26 0.00756 -0.02231 0.00002 0.36514 53 A27 0.00155 -0.01332 0.00089 0.36859 54 A28 -0.01418 0.01506 -0.00047 0.37503 55 A29 -0.12692 0.04382 0.00095 0.40375 56 A30 0.00250 0.01173 -0.00064 0.42524 57 A31 0.00320 -0.01928 0.00121 0.44811 58 A32 -0.01041 0.02736 -0.00046 0.49109 59 A33 0.00326 0.00053 -0.00182 0.51255 60 A34 0.00025 0.01467 0.00353 0.54545 61 A35 0.00171 -0.03618 0.00005 0.65090 62 A36 0.08041 -0.08413 0.00178 1.17777 63 A37 -0.01310 -0.02024 0.00150 1.18615 64 A38 0.08355 -0.09717 0.000001000.00000 65 A39 -0.00998 0.03285 0.000001000.00000 66 A40 -0.05481 0.06210 0.000001000.00000 67 A41 -0.01943 0.01700 0.000001000.00000 68 A42 -0.00693 0.01949 0.000001000.00000 69 A43 -0.01851 0.02288 0.000001000.00000 70 A44 0.02332 -0.03773 0.000001000.00000 71 A45 0.02141 -0.03323 0.000001000.00000 72 A46 -0.01530 0.01871 0.000001000.00000 73 A47 -0.00720 0.01686 0.000001000.00000 74 A48 0.09596 -0.04684 0.000001000.00000 75 A49 0.05430 -0.04295 0.000001000.00000 76 A50 -0.01751 -0.01858 0.000001000.00000 77 A51 -0.02797 0.01346 0.000001000.00000 78 A52 0.00003 0.01105 0.000001000.00000 79 A53 -0.01095 0.00671 0.000001000.00000 80 D1 -0.00069 0.02833 0.000001000.00000 81 D2 0.00173 0.04908 0.000001000.00000 82 D3 -0.00272 -0.02489 0.000001000.00000 83 D4 -0.00047 -0.01784 0.000001000.00000 84 D5 -0.01512 -0.01384 0.000001000.00000 85 D6 -0.17331 0.11628 0.000001000.00000 86 D7 -0.00060 -0.05359 0.000001000.00000 87 D8 -0.01829 -0.01587 0.000001000.00000 88 D9 -0.17029 0.14245 0.000001000.00000 89 D10 0.00242 -0.02741 0.000001000.00000 90 D11 -0.01527 0.01030 0.000001000.00000 91 D12 -0.16110 0.11533 0.000001000.00000 92 D13 -0.00090 0.03645 0.000001000.00000 93 D14 -0.06215 0.07207 0.000001000.00000 94 D15 0.01744 -0.05682 0.000001000.00000 95 D16 0.17764 -0.13570 0.000001000.00000 96 D17 0.11639 -0.10008 0.000001000.00000 97 D18 -0.09192 0.03833 0.000001000.00000 98 D19 0.06828 -0.04055 0.000001000.00000 99 D20 0.00702 -0.00494 0.000001000.00000 100 D21 0.01750 -0.00898 0.000001000.00000 101 D22 0.00430 -0.00606 0.000001000.00000 102 D23 0.00476 0.00614 0.000001000.00000 103 D24 0.01095 -0.01438 0.000001000.00000 104 D25 -0.00224 -0.01146 0.000001000.00000 105 D26 -0.00178 0.00075 0.000001000.00000 106 D27 0.00165 -0.00667 0.000001000.00000 107 D28 -0.01154 -0.00376 0.000001000.00000 108 D29 -0.01108 0.00845 0.000001000.00000 109 D30 0.00225 -0.00882 0.000001000.00000 110 D31 -0.00069 -0.01804 0.000001000.00000 111 D32 -0.05102 -0.00276 0.000001000.00000 112 D33 0.15452 -0.08716 0.000001000.00000 113 D34 0.15158 -0.09638 0.000001000.00000 114 D35 0.10126 -0.08110 0.000001000.00000 115 D36 0.01147 -0.01901 0.000001000.00000 116 D37 0.00852 -0.02823 0.000001000.00000 117 D38 -0.02234 0.00663 0.000001000.00000 118 D39 0.00169 -0.00432 0.000001000.00000 119 D40 0.00101 0.00265 0.000001000.00000 120 D41 -0.03036 0.01395 0.000001000.00000 121 D42 -0.00634 0.00301 0.000001000.00000 122 D43 -0.00702 0.00998 0.000001000.00000 123 D44 -0.03448 0.00099 0.000001000.00000 124 D45 -0.01045 -0.00995 0.000001000.00000 125 D46 -0.01113 -0.00298 0.000001000.00000 126 D47 0.10358 -0.02483 0.000001000.00000 127 D48 0.11089 -0.04537 0.000001000.00000 128 D49 0.10124 -0.03025 0.000001000.00000 129 D50 -0.08137 0.00152 0.000001000.00000 130 D51 -0.09129 0.03086 0.000001000.00000 131 D52 -0.07892 -0.00762 0.000001000.00000 132 D53 -0.05599 -0.01363 0.000001000.00000 133 D54 -0.04857 -0.01711 0.000001000.00000 134 D55 -0.05126 -0.05781 0.000001000.00000 135 D56 -0.05983 0.01174 0.000001000.00000 136 D57 -0.05241 0.00826 0.000001000.00000 137 D58 -0.05510 -0.03243 0.000001000.00000 138 D59 -0.05678 0.03551 0.000001000.00000 139 D60 -0.04936 0.03203 0.000001000.00000 140 D61 -0.05205 -0.00866 0.000001000.00000 141 D62 0.07134 -0.02024 0.000001000.00000 142 D63 0.19552 -0.10035 0.000001000.00000 143 D64 0.04203 0.02276 0.000001000.00000 144 D65 0.07162 -0.02999 0.000001000.00000 145 D66 0.19580 -0.11011 0.000001000.00000 146 D67 0.04231 0.01300 0.000001000.00000 147 D68 0.07206 -0.05859 0.000001000.00000 148 D69 0.19624 -0.13870 0.000001000.00000 149 D70 0.04275 -0.01559 0.000001000.00000 150 D71 0.00723 0.01832 0.000001000.00000 151 D72 0.03431 -0.04051 0.000001000.00000 152 D73 -0.11763 0.15873 0.000001000.00000 153 D74 0.01086 -0.02495 0.000001000.00000 154 D75 0.03793 -0.08378 0.000001000.00000 155 D76 -0.11400 0.11546 0.000001000.00000 156 D77 0.00584 -0.01283 0.000001000.00000 157 D78 0.03292 -0.07166 0.000001000.00000 158 D79 -0.11902 0.12758 0.000001000.00000 159 D80 0.02386 -0.01006 0.000001000.00000 160 D81 0.03512 -0.03595 0.000001000.00000 161 D82 0.14986 -0.14621 0.000001000.00000 162 D83 0.16112 -0.17210 0.000001000.00000 163 D84 -0.00743 0.06919 0.000001000.00000 164 D85 0.00383 0.04329 0.000001000.00000 165 D86 -0.03758 0.05318 0.000001000.00000 166 D87 -0.02856 0.03368 0.000001000.00000 167 D88 -0.02316 0.02130 0.000001000.00000 168 D89 -0.01414 0.00180 0.000001000.00000 169 D90 -0.01821 0.05657 0.000001000.00000 170 D91 -0.16572 0.13902 0.000001000.00000 171 D92 -0.00819 0.01068 0.000001000.00000 172 D93 -0.01169 0.04144 0.000001000.00000 173 D94 -0.15920 0.12390 0.000001000.00000 174 D95 -0.00166 -0.00445 0.000001000.00000 RFO step: Lambda0=7.028949818D-06 Lambda=-8.86833548D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.02754154 RMS(Int)= 0.00285491 Iteration 2 RMS(Cart)= 0.00315206 RMS(Int)= 0.00054827 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00054823 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65937 0.00045 0.00000 0.00301 0.00243 2.66180 R2 2.67117 0.00227 0.00000 -0.00249 -0.00257 2.66860 R3 2.30584 -0.00006 0.00000 0.00046 0.00046 2.30630 R4 2.82553 0.00085 0.00000 -0.00717 -0.00747 2.81806 R5 2.07148 0.00012 0.00000 -0.00299 -0.00299 2.06850 R6 2.67808 0.00036 0.00000 0.00170 0.00158 2.67966 R7 3.87930 0.00333 0.00000 0.09395 0.09302 3.97232 R8 2.05857 0.00010 0.00000 0.00266 0.00266 2.06123 R9 2.79547 0.00221 0.00000 0.00617 0.00545 2.80091 R10 4.24319 0.00205 0.00000 -0.07342 -0.07294 4.17025 R11 2.30705 0.00167 0.00000 -0.00048 -0.00048 2.30657 R12 3.71044 0.01338 0.00000 0.23898 0.23919 3.94963 R13 2.13453 0.00057 0.00000 -0.00214 -0.00112 2.13341 R14 2.11771 -0.00011 0.00000 0.00193 0.00193 2.11964 R15 2.87174 -0.00010 0.00000 -0.00063 -0.00018 2.87156 R16 2.81585 -0.00034 0.00000 0.00154 0.00222 2.81808 R17 2.12379 -0.00010 0.00000 -0.00268 -0.00268 2.12111 R18 2.12297 0.00001 0.00000 0.00315 0.00315 2.12612 R19 2.83029 0.00034 0.00000 -0.00826 -0.00839 2.82190 R20 2.08534 -0.00008 0.00000 -0.00201 -0.00201 2.08333 R21 2.65584 -0.00118 0.00000 -0.00368 -0.00366 2.65218 R22 2.07689 -0.00009 0.00000 -0.00018 -0.00018 2.07671 R23 2.62956 0.00085 0.00000 -0.00092 -0.00078 2.62878 R24 2.07932 0.00000 0.00000 -0.00057 -0.00057 2.07875 R25 2.63466 -0.00184 0.00000 0.00634 0.00646 2.64112 R26 2.08228 0.00000 0.00000 0.00036 0.00036 2.08264 A1 1.88301 -0.00027 0.00000 0.00100 0.00085 1.88385 A2 2.02916 -0.00027 0.00000 -0.00223 -0.00210 2.02707 A3 1.90763 0.00052 0.00000 -0.00070 -0.00101 1.90661 A4 2.34635 -0.00026 0.00000 0.00283 0.00296 2.34931 A5 2.08498 -0.00069 0.00000 0.00047 0.00033 2.08531 A6 1.85356 0.00022 0.00000 0.00443 0.00473 1.85829 A7 1.77238 0.00091 0.00000 0.00389 0.00355 1.77593 A8 2.17698 -0.00019 0.00000 0.00572 0.00550 2.18247 A9 1.58262 0.00054 0.00000 -0.01133 -0.01116 1.57146 A10 1.91710 -0.00038 0.00000 -0.00925 -0.00931 1.90779 A11 2.23622 -0.00032 0.00000 -0.01454 -0.01655 2.21967 A12 1.87678 -0.00002 0.00000 -0.00369 -0.00444 1.87234 A13 1.83615 -0.00035 0.00000 0.00352 0.00324 1.83939 A14 2.12642 -0.00038 0.00000 -0.01059 -0.01272 2.11370 A15 1.46988 0.00153 0.00000 0.06241 0.06355 1.53343 A16 1.70491 0.00098 0.00000 0.01967 0.01958 1.72449 A17 1.90335 -0.00044 0.00000 -0.00003 0.00027 1.90362 A18 2.02366 0.00030 0.00000 0.00250 0.00214 2.02580 A19 1.36537 0.00136 0.00000 -0.00451 -0.00290 1.36246 A20 2.35589 0.00013 0.00000 -0.00218 -0.00219 2.35370 A21 1.57078 -0.00128 0.00000 -0.00720 -0.00823 1.56255 A22 1.74338 0.00059 0.00000 0.00050 0.00019 1.74357 A23 1.86296 -0.00005 0.00000 -0.00632 -0.00708 1.85588 A24 1.84399 0.00029 0.00000 0.02453 0.02624 1.87023 A25 1.90422 0.00002 0.00000 0.00097 0.00037 1.90459 A26 1.95307 0.00000 0.00000 -0.01239 -0.01279 1.94028 A27 1.92558 -0.00001 0.00000 -0.00563 -0.00497 1.92061 A28 1.96863 -0.00023 0.00000 0.00009 -0.00078 1.96785 A29 2.21210 -0.00172 0.00000 -0.07348 -0.07227 2.13983 A30 1.89886 0.00020 0.00000 0.01093 0.01084 1.90970 A31 1.93866 -0.00039 0.00000 -0.01361 -0.01386 1.92480 A32 1.95010 0.00017 0.00000 0.00572 0.00593 1.95603 A33 1.87338 -0.00008 0.00000 -0.00495 -0.00481 1.86857 A34 1.92321 0.00034 0.00000 0.01083 0.01064 1.93385 A35 1.87820 -0.00025 0.00000 -0.00942 -0.00958 1.86862 A36 1.82014 0.00115 0.00000 -0.00593 -0.00611 1.81402 A37 1.76112 -0.00099 0.00000 -0.02771 -0.02773 1.73339 A38 1.63768 -0.00004 0.00000 -0.00957 -0.00930 1.62838 A39 2.00639 0.00053 0.00000 0.01374 0.01357 2.01997 A40 2.04295 -0.00071 0.00000 0.00440 0.00406 2.04702 A41 2.09060 0.00011 0.00000 0.00581 0.00533 2.09593 A42 2.11040 0.00001 0.00000 0.00173 0.00171 2.11211 A43 2.05043 -0.00006 0.00000 -0.00185 -0.00183 2.04860 A44 2.10891 0.00004 0.00000 0.00083 0.00084 2.10974 A45 2.10018 0.00003 0.00000 0.00262 0.00253 2.10271 A46 2.07735 -0.00004 0.00000 -0.00610 -0.00599 2.07137 A47 2.09616 -0.00003 0.00000 0.00107 0.00093 2.09709 A48 1.60026 0.00214 0.00000 0.05030 0.05045 1.65071 A49 1.57262 0.00009 0.00000 0.01944 0.01936 1.59199 A50 1.79430 -0.00087 0.00000 -0.03254 -0.03219 1.76211 A51 2.13657 -0.00011 0.00000 -0.00872 -0.00983 2.12674 A52 2.02240 -0.00006 0.00000 0.00024 0.00040 2.02280 A53 2.08867 -0.00022 0.00000 -0.00264 -0.00263 2.08603 D1 3.12076 -0.00005 0.00000 -0.00635 -0.00640 3.11436 D2 -0.01172 0.00030 0.00000 0.00285 0.00263 -0.00910 D3 -0.00625 -0.00014 0.00000 0.01744 0.01767 0.01142 D4 -3.12606 0.00033 0.00000 0.00606 0.00612 -3.11994 D5 1.49250 -0.00093 0.00000 0.00802 0.00763 1.50012 D6 2.60400 -0.00137 0.00000 -0.00463 -0.00442 2.59959 D7 0.02567 -0.00035 0.00000 -0.02256 -0.02248 0.00319 D8 -1.97873 -0.00038 0.00000 -0.01557 -0.01540 -1.99413 D9 -0.52616 -0.00092 0.00000 0.00697 0.00702 -0.51914 D10 -3.10449 0.00009 0.00000 -0.01096 -0.01105 -3.11553 D11 1.17430 0.00006 0.00000 -0.00397 -0.00397 1.17033 D12 2.79912 -0.00231 0.00000 -0.06960 -0.06926 2.72986 D13 -0.02854 0.00026 0.00000 0.03226 0.03225 0.00371 D14 -1.83260 -0.00068 0.00000 0.01043 0.01089 -1.82172 D15 0.25880 -0.00103 0.00000 -0.08654 -0.08646 0.17234 D16 -2.56886 0.00155 0.00000 0.01532 0.01505 -2.55381 D17 1.91026 0.00060 0.00000 -0.00651 -0.00631 1.90395 D18 -1.58067 -0.00133 0.00000 -0.06700 -0.06697 -1.64764 D19 1.87485 0.00124 0.00000 0.03486 0.03455 1.90940 D20 0.07079 0.00030 0.00000 0.01303 0.01318 0.08397 D21 0.85856 0.00075 0.00000 -0.00494 -0.00469 0.85387 D22 -1.22717 0.00015 0.00000 -0.00668 -0.00652 -1.23369 D23 2.93851 0.00024 0.00000 -0.00474 -0.00471 2.93380 D24 2.95809 0.00029 0.00000 -0.00670 -0.00660 2.95149 D25 0.87236 -0.00031 0.00000 -0.00845 -0.00843 0.86393 D26 -1.24515 -0.00022 0.00000 -0.00651 -0.00662 -1.25177 D27 -1.09823 0.00022 0.00000 -0.00836 -0.00824 -1.10648 D28 3.09921 -0.00038 0.00000 -0.01011 -0.01007 3.08914 D29 0.98171 -0.00029 0.00000 -0.00817 -0.00826 0.97345 D30 0.02262 -0.00009 0.00000 -0.03201 -0.03206 -0.00944 D31 3.13652 -0.00068 0.00000 -0.01744 -0.01733 3.11919 D32 -1.33065 -0.00111 0.00000 -0.02468 -0.02604 -1.35669 D33 -2.82900 0.00228 0.00000 0.06305 0.06298 -2.76602 D34 0.28491 0.00169 0.00000 0.07762 0.07771 0.36261 D35 2.10092 0.00126 0.00000 0.07038 0.06900 2.16993 D36 1.91929 -0.00010 0.00000 -0.02168 -0.02225 1.89703 D37 -1.25000 -0.00069 0.00000 -0.00711 -0.00753 -1.25752 D38 1.04597 -0.00060 0.00000 -0.01955 -0.01907 1.02690 D39 -1.09094 -0.00054 0.00000 -0.01257 -0.01304 -1.10397 D40 3.08851 -0.00021 0.00000 -0.01056 -0.01076 3.07774 D41 -3.00334 -0.00055 0.00000 -0.01778 -0.01733 -3.02067 D42 1.14293 -0.00049 0.00000 -0.01081 -0.01130 1.13164 D43 -0.96081 -0.00017 0.00000 -0.00879 -0.00902 -0.96983 D44 -0.88416 -0.00083 0.00000 -0.02318 -0.02196 -0.90611 D45 -3.02106 -0.00077 0.00000 -0.01621 -0.01592 -3.03699 D46 1.15838 -0.00044 0.00000 -0.01420 -0.01365 1.14473 D47 -2.26285 0.00191 0.00000 0.05509 0.05454 -2.20831 D48 -0.35207 0.00165 0.00000 0.05699 0.05689 -0.29518 D49 2.01901 0.00157 0.00000 0.05303 0.05264 2.07165 D50 -2.44866 -0.00113 0.00000 -0.03678 -0.03515 -2.48381 D51 1.75300 -0.00126 0.00000 -0.03170 -0.03001 1.72299 D52 -0.36798 -0.00117 0.00000 -0.04651 -0.04481 -0.41279 D53 0.48034 -0.00045 0.00000 -0.04367 -0.04377 0.43657 D54 2.53874 -0.00065 0.00000 -0.05101 -0.05122 2.48752 D55 -1.64691 -0.00112 0.00000 -0.06844 -0.06880 -1.71571 D56 -1.54054 -0.00057 0.00000 -0.04416 -0.04394 -1.58448 D57 0.51786 -0.00077 0.00000 -0.05150 -0.05139 0.46647 D58 2.61539 -0.00123 0.00000 -0.06893 -0.06897 2.54642 D59 2.55913 -0.00037 0.00000 -0.02682 -0.02671 2.53242 D60 -1.66565 -0.00057 0.00000 -0.03416 -0.03416 -1.69981 D61 0.43188 -0.00104 0.00000 -0.05159 -0.05174 0.38014 D62 0.64023 0.00113 0.00000 0.05008 0.05180 0.69203 D63 2.23191 0.00259 0.00000 0.10473 0.10577 2.33768 D64 -1.19435 0.00103 0.00000 0.06092 0.06194 -1.13241 D65 2.68156 0.00108 0.00000 0.03974 0.04061 2.72217 D66 -2.00995 0.00254 0.00000 0.09439 0.09458 -1.91537 D67 0.84698 0.00098 0.00000 0.05058 0.05075 0.89773 D68 -1.40325 0.00089 0.00000 0.01895 0.01931 -1.38394 D69 0.18843 0.00235 0.00000 0.07360 0.07328 0.26171 D70 3.04535 0.00079 0.00000 0.02979 0.02945 3.07481 D71 0.91799 -0.00005 0.00000 0.00267 0.00312 0.92110 D72 2.82915 -0.00033 0.00000 -0.02766 -0.02756 2.80160 D73 -0.86180 -0.00040 0.00000 0.01578 0.01614 -0.84566 D74 -1.19518 -0.00065 0.00000 -0.02246 -0.02234 -1.21752 D75 0.71599 -0.00093 0.00000 -0.05279 -0.05301 0.66297 D76 -2.97497 -0.00100 0.00000 -0.00935 -0.00931 -2.98428 D77 3.05060 -0.00059 0.00000 -0.01702 -0.01679 3.03380 D78 -1.32143 -0.00087 0.00000 -0.04735 -0.04747 -1.36889 D79 1.27081 -0.00095 0.00000 -0.00391 -0.00377 1.26704 D80 1.71371 -0.00021 0.00000 0.01876 0.01878 1.73248 D81 -1.25380 -0.00010 0.00000 0.01412 0.01400 -1.23980 D82 -2.68148 0.00091 0.00000 0.00765 0.00750 -2.67399 D83 0.63419 0.00103 0.00000 0.00301 0.00272 0.63691 D84 -0.11679 0.00095 0.00000 0.05582 0.05584 -0.06095 D85 -3.08430 0.00107 0.00000 0.05118 0.05106 -3.03324 D86 3.02936 -0.00038 0.00000 -0.00206 -0.00189 3.02747 D87 0.03521 -0.00012 0.00000 0.01641 0.01637 0.05158 D88 0.06169 -0.00026 0.00000 -0.00679 -0.00675 0.05494 D89 -2.93246 0.00000 0.00000 0.01168 0.01151 -2.92095 D90 1.14642 0.00072 0.00000 0.01540 0.01543 1.16185 D91 -0.46044 -0.00187 0.00000 -0.05633 -0.05588 -0.51632 D92 2.97624 -0.00028 0.00000 -0.01131 -0.01093 2.96531 D93 -1.84808 0.00097 0.00000 0.03369 0.03349 -1.81459 D94 2.82825 -0.00162 0.00000 -0.03805 -0.03782 2.79043 D95 -0.01826 -0.00002 0.00000 0.00697 0.00713 -0.01113 Item Value Threshold Converged? Maximum Force 0.013379 0.000450 NO RMS Force 0.001375 0.000300 NO Maximum Displacement 0.136469 0.001800 NO RMS Displacement 0.029541 0.001200 NO Predicted change in Energy=-5.197678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.439055 -1.353288 1.100399 2 6 0 -2.711044 0.019634 0.941756 3 8 0 -3.313427 0.557709 1.856683 4 6 0 -2.187548 0.475000 -0.378252 5 1 0 -2.696704 1.285642 -0.909075 6 6 0 -1.605487 -0.662076 -0.993910 7 1 0 -1.445561 -0.824678 -2.060554 8 6 0 -1.775733 -1.802451 -0.062556 9 8 0 -1.488885 -2.988477 -0.092223 10 6 0 0.549857 -0.318580 0.695984 11 1 0 -0.188404 -1.077537 1.087758 12 1 0 1.550846 -0.609095 1.110423 13 6 0 0.113975 1.040878 1.216513 14 1 0 -0.481244 0.906418 2.158595 15 1 0 1.012835 1.664112 1.480089 16 6 0 -0.667471 1.806676 0.200245 17 1 0 -1.289477 2.627494 0.593645 18 6 0 -0.133369 1.887234 -1.095122 19 1 0 -0.370514 2.734407 -1.753718 20 6 0 0.530789 0.766957 -1.583998 21 1 0 0.875126 0.734002 -2.628226 22 6 0 0.574650 -0.384860 -0.793599 23 1 0 0.946462 -1.327298 -1.227377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408566 0.000000 3 O 2.233473 1.220443 0.000000 4 C 2.364805 1.491251 2.503873 0.000000 5 H 3.326908 2.242444 2.925688 1.094601 0.000000 6 C 2.357698 2.331049 3.539889 1.418017 2.234179 7 H 3.355307 3.365735 4.554631 2.251632 2.710113 8 C 1.412164 2.281106 3.408568 2.335817 3.331831 9 O 2.235848 3.407568 4.438764 3.544802 4.515990 10 C 3.188693 3.287592 4.127961 3.045839 3.961047 11 H 2.267516 2.754780 3.609854 2.925087 3.982904 12 H 4.058723 4.311316 5.057616 4.167374 5.070511 13 C 3.501925 3.016482 3.519993 2.856660 3.532415 14 H 3.171605 2.690556 2.869496 3.087587 3.802983 15 H 4.600479 4.106261 4.481349 3.887142 4.428547 16 C 3.732848 2.814169 3.362259 2.102059 2.370623 17 H 4.174320 2.990479 3.158424 2.526726 2.457442 18 C 4.542850 3.779049 4.538012 2.593831 2.639548 19 H 5.397601 4.484824 5.141375 3.209118 2.867665 20 C 4.530055 4.177009 5.163339 2.988046 3.337854 21 H 5.407700 5.110353 6.139174 3.809125 4.002219 22 C 3.688834 3.737761 4.798913 2.922603 3.675006 23 H 4.108642 4.460573 5.586710 3.713665 4.494600 6 7 8 9 10 6 C 0.000000 7 H 1.090754 0.000000 8 C 1.482180 2.248788 0.000000 9 O 2.497754 2.925446 1.220582 0.000000 10 C 2.760296 3.440396 2.861053 3.450521 0.000000 11 H 2.552268 3.399449 2.090057 2.595246 1.128951 12 H 3.793872 4.368069 3.723722 4.043239 1.121668 13 C 3.277587 4.080640 3.645756 4.529642 1.519562 14 H 3.696267 4.661311 3.734593 4.609961 2.168645 15 H 4.288057 4.977342 4.708813 5.511566 2.181796 16 C 2.898382 3.555370 3.784587 4.873782 2.498870 17 H 3.666260 4.357364 4.504604 5.661211 3.474618 18 C 2.945566 3.163601 4.168612 5.159050 2.922409 19 H 3.693043 3.730544 5.041602 6.063227 4.021051 20 C 2.637047 2.581931 3.773154 4.517496 2.525287 21 H 3.282295 2.852599 4.476975 5.086916 3.502013 22 C 2.206801 2.424844 2.840473 3.395427 1.491262 23 H 2.647540 2.582360 2.998820 3.158956 2.207742 11 12 13 14 15 11 H 0.000000 12 H 1.801372 0.000000 13 C 2.143757 2.190494 0.000000 14 H 2.273439 2.743142 1.122445 0.000000 15 H 3.018863 2.365074 1.125096 1.807413 0.000000 16 C 3.055465 3.403719 1.493287 2.163395 2.117015 17 H 3.896635 4.337050 2.207938 2.462602 2.648496 18 C 3.682100 3.732649 2.474097 3.416093 2.827593 19 H 4.757948 4.803533 3.453265 4.319722 3.676506 20 C 3.325309 3.192795 2.844579 3.879519 3.228914 21 H 4.268642 4.029640 3.931353 4.978265 4.214537 22 C 2.145123 2.151404 2.507090 3.390835 3.091917 23 H 2.590396 2.519208 3.503411 4.300307 4.035258 16 17 18 19 20 16 C 0.000000 17 H 1.102451 0.000000 18 C 1.403471 2.176352 0.000000 19 H 2.183309 2.523101 1.098949 0.000000 20 C 2.387544 3.393685 1.391088 2.170717 0.000000 21 H 3.395656 4.318712 2.167352 2.513564 1.100029 22 C 2.708029 3.804431 2.398879 3.397793 1.397619 23 H 3.803245 4.894479 3.393633 4.302198 2.164686 21 22 23 21 H 0.000000 22 C 2.169791 0.000000 23 H 2.493275 1.102087 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.080568 0.086109 0.262213 2 6 0 -1.355009 1.181389 -0.245712 3 8 0 -1.764821 2.288301 0.064582 4 6 0 -0.234335 0.678788 -1.091471 5 1 0 0.108843 1.276587 -1.941775 6 6 0 -0.319967 -0.736519 -1.072819 7 1 0 0.071677 -1.430429 -1.817700 8 6 0 -1.484061 -1.096000 -0.228711 9 8 0 -2.015105 -2.143220 0.104669 10 6 0 0.784664 -0.645376 1.455168 11 1 0 -0.342027 -0.712605 1.479242 12 1 0 1.149330 -1.119728 2.403929 13 6 0 1.144710 0.830086 1.405697 14 1 0 0.310110 1.433043 1.852654 15 1 0 2.063243 1.028368 2.024424 16 6 0 1.444884 1.288171 0.016468 17 1 0 1.384923 2.375967 -0.152360 18 6 0 2.330005 0.506208 -0.741704 19 1 0 2.930540 0.950924 -1.547479 20 6 0 2.266403 -0.873623 -0.576930 21 1 0 2.858953 -1.540287 -1.220753 22 6 0 1.294248 -1.403160 0.276207 23 1 0 1.119103 -2.491142 0.290942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277199 0.8822940 0.6755934 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2124392074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.007784 -0.006462 0.015184 Ang= 2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.444602022642E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001642125 -0.000015528 0.000219379 2 6 -0.001446481 -0.000428362 0.000116263 3 8 0.000904210 0.000052089 0.000172186 4 6 0.001801107 0.000072391 -0.000293147 5 1 -0.000738230 -0.000410124 -0.000460938 6 6 0.007105530 0.003828168 0.000175072 7 1 -0.003550399 -0.000138297 -0.000508961 8 6 -0.006697209 -0.002657241 -0.004022876 9 8 -0.000072802 -0.000943564 0.000445128 10 6 -0.001865143 0.001364003 -0.000184689 11 1 0.010219532 -0.001115648 0.004424502 12 1 0.001063762 0.002557126 -0.000996058 13 6 -0.000938832 -0.000784253 0.000079066 14 1 -0.000902203 0.000377699 -0.000258530 15 1 0.000446679 -0.000751200 0.000502452 16 6 0.000311527 0.001970839 -0.001141857 17 1 -0.001371549 -0.000815890 -0.000303898 18 6 -0.000786623 0.000240425 0.001006837 19 1 0.000688258 0.000388301 0.000374475 20 6 0.002531067 -0.002612502 0.000231379 21 1 0.000181276 -0.000013047 0.000061244 22 6 -0.003770505 0.000584908 -0.000004902 23 1 -0.001470848 -0.000750292 0.000367874 ------------------------------------------------------------------- Cartesian Forces: Max 0.010219532 RMS 0.002224218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006894412 RMS 0.000789402 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 --- -0.07156 0.00278 0.00693 0.01064 0.01260 Eigenvalues --- 0.01295 0.01624 0.01887 0.01987 0.02203 Eigenvalues --- 0.02550 0.02699 0.02922 0.03295 0.03556 Eigenvalues --- 0.03720 0.03898 0.03989 0.04705 0.04793 Eigenvalues --- 0.04888 0.05040 0.05349 0.05871 0.06861 Eigenvalues --- 0.07474 0.08151 0.08622 0.09362 0.10106 Eigenvalues --- 0.10574 0.10853 0.11024 0.11907 0.13252 Eigenvalues --- 0.14607 0.15576 0.16491 0.19426 0.22506 Eigenvalues --- 0.24351 0.30018 0.31397 0.32068 0.32585 Eigenvalues --- 0.33275 0.34016 0.34478 0.34763 0.34834 Eigenvalues --- 0.35555 0.36514 0.36856 0.37512 0.40428 Eigenvalues --- 0.42510 0.44827 0.49104 0.51251 0.54517 Eigenvalues --- 0.65102 1.17772 1.186141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.60036 0.38851 -0.17179 0.15640 -0.14666 D69 D91 D9 R21 R6 1 -0.14397 0.14243 0.14134 -0.13782 -0.13651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00494 0.01277 -0.00189 -0.07156 2 R2 -0.00243 0.01314 -0.00035 0.00278 3 R3 0.00113 0.00053 -0.00470 0.00693 4 R4 0.00170 -0.02238 0.00067 0.01064 5 R5 0.00833 -0.02732 -0.00174 0.01260 6 R6 0.05433 -0.13651 0.00538 0.01295 7 R7 -0.15435 0.60036 -0.00267 0.01624 8 R8 0.00811 -0.01231 -0.00013 0.01887 9 R9 -0.00233 0.00377 -0.00011 0.01987 10 R10 -0.10970 0.38851 0.00060 0.02203 11 R11 0.00113 0.00048 -0.00067 0.02550 12 R12 0.51823 0.05812 0.00065 0.02699 13 R13 0.00216 0.00054 0.00004 0.02922 14 R14 -0.00124 0.00171 -0.00011 0.03295 15 R15 0.00709 0.00788 0.00109 0.03556 16 R16 0.01668 -0.01992 0.00071 0.03720 17 R17 -0.00079 -0.00236 -0.00010 0.03898 18 R18 -0.00189 0.00600 0.00077 0.03989 19 R19 0.01671 -0.04076 -0.00109 0.04705 20 R20 0.00487 -0.00615 -0.00094 0.04793 21 R21 0.04530 -0.13782 -0.00011 0.04888 22 R22 -0.00181 0.00236 -0.00049 0.05040 23 R23 -0.03251 0.10333 0.00042 0.05349 24 R24 -0.00175 0.00066 -0.00204 0.05871 25 R25 0.04625 -0.11020 0.00230 0.06861 26 R26 0.00485 -0.00141 0.00155 0.07474 27 A1 0.00653 -0.01453 -0.00061 0.08151 28 A2 -0.00325 0.00467 0.00084 0.08622 29 A3 0.00641 -0.01777 0.00041 0.09362 30 A4 -0.00322 0.01266 0.00067 0.10106 31 A5 -0.03667 0.02161 0.00184 0.10574 32 A6 -0.01068 0.03389 -0.00072 0.10853 33 A7 0.06499 -0.07486 -0.00045 0.11024 34 A8 -0.04999 0.04305 0.00032 0.11907 35 A9 0.10156 -0.07703 0.00082 0.13252 36 A10 -0.00486 -0.01697 -0.00035 0.14607 37 A11 -0.03834 0.02084 -0.00051 0.15576 38 A12 -0.00786 0.01808 0.00040 0.16491 39 A13 -0.00703 -0.00005 0.00147 0.19426 40 A14 -0.01957 -0.00451 -0.00025 0.22506 41 A15 0.09647 -0.04407 0.00132 0.24351 42 A16 0.06306 -0.03867 -0.00097 0.30018 43 A17 0.00561 -0.01936 -0.00005 0.31397 44 A18 -0.00528 0.00682 -0.00019 0.32068 45 A19 0.06707 -0.01254 -0.00097 0.32585 46 A20 -0.00035 0.01244 0.00030 0.33275 47 A21 -0.03514 0.01129 -0.00005 0.34016 48 A22 -0.01456 0.00267 0.00052 0.34478 49 A23 -0.00311 -0.01423 -0.00017 0.34763 50 A24 0.01112 0.00494 0.00005 0.34834 51 A25 0.00186 0.02720 -0.00057 0.35555 52 A26 0.00374 -0.02068 0.00016 0.36514 53 A27 0.00152 -0.01327 0.00082 0.36856 54 A28 -0.01425 0.01594 0.00048 0.37512 55 A29 -0.12664 0.04987 0.00009 0.40428 56 A30 0.00378 0.00922 0.00009 0.42510 57 A31 0.00124 -0.01755 0.00170 0.44827 58 A32 -0.00914 0.02737 -0.00077 0.49104 59 A33 0.00293 0.00126 0.00034 0.51251 60 A34 0.00015 0.01283 0.00221 0.54517 61 A35 0.00154 -0.03540 -0.00078 0.65102 62 A36 0.07046 -0.08268 0.00106 1.17772 63 A37 -0.00715 -0.01614 0.00052 1.18614 64 A38 0.07914 -0.09646 0.000001000.00000 65 A39 -0.00639 0.02743 0.000001000.00000 66 A40 -0.05051 0.06085 0.000001000.00000 67 A41 -0.01631 0.01147 0.000001000.00000 68 A42 -0.00638 0.01878 0.000001000.00000 69 A43 -0.01806 0.02376 0.000001000.00000 70 A44 0.02380 -0.03816 0.000001000.00000 71 A45 0.02191 -0.03343 0.000001000.00000 72 A46 -0.01561 0.01992 0.000001000.00000 73 A47 -0.00651 0.01634 0.000001000.00000 74 A48 0.09486 -0.05155 0.000001000.00000 75 A49 0.05665 -0.04480 0.000001000.00000 76 A50 -0.01053 -0.01602 0.000001000.00000 77 A51 -0.03499 0.01871 0.000001000.00000 78 A52 -0.00103 0.01183 0.000001000.00000 79 A53 -0.01129 0.00673 0.000001000.00000 80 D1 -0.00001 0.02810 0.000001000.00000 81 D2 0.00249 0.04841 0.000001000.00000 82 D3 -0.00163 -0.02700 0.000001000.00000 83 D4 -0.00054 -0.01871 0.000001000.00000 84 D5 -0.01668 -0.01466 0.000001000.00000 85 D6 -0.16887 0.11549 0.000001000.00000 86 D7 -0.00240 -0.05185 0.000001000.00000 87 D8 -0.02041 -0.01403 0.000001000.00000 88 D9 -0.16575 0.14134 0.000001000.00000 89 D10 0.00072 -0.02600 0.000001000.00000 90 D11 -0.01728 0.01182 0.000001000.00000 91 D12 -0.16904 0.12021 0.000001000.00000 92 D13 0.00128 0.03417 0.000001000.00000 93 D14 -0.06303 0.07047 0.000001000.00000 94 D15 0.00292 -0.05028 0.000001000.00000 95 D16 0.17324 -0.13632 0.000001000.00000 96 D17 0.10893 -0.10002 0.000001000.00000 97 D18 -0.10178 0.04315 0.000001000.00000 98 D19 0.06855 -0.04289 0.000001000.00000 99 D20 0.00423 -0.00659 0.000001000.00000 100 D21 0.02043 -0.00954 0.000001000.00000 101 D22 0.00682 -0.00584 0.000001000.00000 102 D23 0.00682 0.00695 0.000001000.00000 103 D24 0.01510 -0.01500 0.000001000.00000 104 D25 0.00149 -0.01130 0.000001000.00000 105 D26 0.00150 0.00149 0.000001000.00000 106 D27 0.00404 -0.00656 0.000001000.00000 107 D28 -0.00957 -0.00286 0.000001000.00000 108 D29 -0.00957 0.00993 0.000001000.00000 109 D30 0.00021 -0.00591 0.000001000.00000 110 D31 -0.00119 -0.01654 0.000001000.00000 111 D32 -0.05798 0.00169 0.000001000.00000 112 D33 0.16368 -0.09246 0.000001000.00000 113 D34 0.16227 -0.10309 0.000001000.00000 114 D35 0.10549 -0.08486 0.000001000.00000 115 D36 0.01464 -0.01587 0.000001000.00000 116 D37 0.01324 -0.02649 0.000001000.00000 117 D38 -0.01833 0.00793 0.000001000.00000 118 D39 0.00362 -0.00219 0.000001000.00000 119 D40 0.00326 0.00372 0.000001000.00000 120 D41 -0.02889 0.01570 0.000001000.00000 121 D42 -0.00693 0.00558 0.000001000.00000 122 D43 -0.00730 0.01149 0.000001000.00000 123 D44 -0.03028 0.00222 0.000001000.00000 124 D45 -0.00832 -0.00790 0.000001000.00000 125 D46 -0.00869 -0.00199 0.000001000.00000 126 D47 0.10563 -0.02943 0.000001000.00000 127 D48 0.11373 -0.05080 0.000001000.00000 128 D49 0.10248 -0.03484 0.000001000.00000 129 D50 -0.07569 0.00369 0.000001000.00000 130 D51 -0.08405 0.03256 0.000001000.00000 131 D52 -0.07465 -0.00564 0.000001000.00000 132 D53 -0.06774 -0.00806 0.000001000.00000 133 D54 -0.06118 -0.01134 0.000001000.00000 134 D55 -0.06435 -0.04993 0.000001000.00000 135 D56 -0.07244 0.01706 0.000001000.00000 136 D57 -0.06587 0.01378 0.000001000.00000 137 D58 -0.06905 -0.02480 0.000001000.00000 138 D59 -0.06660 0.03848 0.000001000.00000 139 D60 -0.06004 0.03520 0.000001000.00000 140 D61 -0.06321 -0.00338 0.000001000.00000 141 D62 0.08264 -0.02642 0.000001000.00000 142 D63 0.20496 -0.10952 0.000001000.00000 143 D64 0.04521 0.01616 0.000001000.00000 144 D65 0.08082 -0.03537 0.000001000.00000 145 D66 0.20314 -0.11847 0.000001000.00000 146 D67 0.04339 0.00721 0.000001000.00000 147 D68 0.07641 -0.06087 0.000001000.00000 148 D69 0.19873 -0.14397 0.000001000.00000 149 D70 0.03898 -0.01829 0.000001000.00000 150 D71 0.01221 0.01665 0.000001000.00000 151 D72 0.04233 -0.03951 0.000001000.00000 152 D73 -0.10375 0.15640 0.000001000.00000 153 D74 0.01370 -0.02394 0.000001000.00000 154 D75 0.04383 -0.08010 0.000001000.00000 155 D76 -0.10226 0.11581 0.000001000.00000 156 D77 0.00924 -0.01184 0.000001000.00000 157 D78 0.03937 -0.06800 0.000001000.00000 158 D79 -0.10672 0.12790 0.000001000.00000 159 D80 0.03628 -0.01147 0.000001000.00000 160 D81 0.03819 -0.03660 0.000001000.00000 161 D82 0.15007 -0.14666 0.000001000.00000 162 D83 0.15199 -0.17179 0.000001000.00000 163 D84 -0.00029 0.06381 0.000001000.00000 164 D85 0.00163 0.03869 0.000001000.00000 165 D86 -0.02747 0.05295 0.000001000.00000 166 D87 -0.02535 0.03197 0.000001000.00000 167 D88 -0.02248 0.02204 0.000001000.00000 168 D89 -0.02035 0.00106 0.000001000.00000 169 D90 -0.01926 0.05512 0.000001000.00000 170 D91 -0.16370 0.14243 0.000001000.00000 171 D92 0.00002 0.01130 0.000001000.00000 172 D93 -0.01992 0.03907 0.000001000.00000 173 D94 -0.16436 0.12638 0.000001000.00000 174 D95 -0.00064 -0.00475 0.000001000.00000 RFO step: Lambda0=5.005475093D-05 Lambda=-4.56533305D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.02781169 RMS(Int)= 0.00310379 Iteration 2 RMS(Cart)= 0.00327250 RMS(Int)= 0.00065063 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00065058 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66180 0.00015 0.00000 0.00289 0.00210 2.66391 R2 2.66860 0.00068 0.00000 -0.00515 -0.00527 2.66334 R3 2.30630 -0.00029 0.00000 0.00011 0.00011 2.30641 R4 2.81806 0.00093 0.00000 -0.00377 -0.00415 2.81390 R5 2.06850 0.00026 0.00000 -0.00229 -0.00229 2.06621 R6 2.67966 -0.00058 0.00000 -0.01068 -0.01075 2.66891 R7 3.97232 -0.00064 0.00000 0.10021 0.09903 4.07134 R8 2.06123 0.00000 0.00000 0.00149 0.00149 2.06271 R9 2.80091 0.00159 0.00000 0.00505 0.00424 2.80515 R10 4.17025 -0.00071 0.00000 -0.04645 -0.04555 4.12470 R11 2.30657 0.00089 0.00000 -0.00030 -0.00030 2.30627 R12 3.94963 0.00689 0.00000 0.24145 0.24166 4.19129 R13 2.13341 -0.00071 0.00000 -0.00382 -0.00262 2.13079 R14 2.11964 -0.00008 0.00000 0.00363 0.00363 2.12328 R15 2.87156 0.00006 0.00000 0.00207 0.00272 2.87427 R16 2.81808 -0.00039 0.00000 -0.00157 -0.00115 2.81692 R17 2.12111 0.00022 0.00000 -0.00209 -0.00209 2.11902 R18 2.12612 0.00006 0.00000 0.00292 0.00292 2.12904 R19 2.82190 0.00078 0.00000 -0.00560 -0.00555 2.81635 R20 2.08333 0.00006 0.00000 -0.00211 -0.00211 2.08122 R21 2.65218 -0.00086 0.00000 -0.00912 -0.00910 2.64308 R22 2.07671 -0.00007 0.00000 -0.00002 -0.00002 2.07669 R23 2.62878 0.00108 0.00000 0.00656 0.00664 2.63542 R24 2.07875 0.00000 0.00000 -0.00025 -0.00025 2.07850 R25 2.64112 -0.00181 0.00000 -0.00290 -0.00284 2.63828 R26 2.08264 0.00000 0.00000 0.00001 0.00001 2.08266 A1 1.88385 -0.00029 0.00000 0.00000 -0.00007 1.88378 A2 2.02707 -0.00023 0.00000 -0.00209 -0.00195 2.02511 A3 1.90661 0.00038 0.00000 -0.00219 -0.00246 1.90415 A4 2.34931 -0.00015 0.00000 0.00426 0.00440 2.35371 A5 2.08531 -0.00013 0.00000 0.00421 0.00392 2.08923 A6 1.85829 -0.00003 0.00000 0.00385 0.00421 1.86250 A7 1.77593 0.00028 0.00000 0.00138 0.00087 1.77680 A8 2.18247 -0.00010 0.00000 0.00725 0.00693 2.18940 A9 1.57146 -0.00001 0.00000 -0.01925 -0.01897 1.55249 A10 1.90779 0.00018 0.00000 -0.00663 -0.00668 1.90112 A11 2.21967 -0.00034 0.00000 -0.01568 -0.01683 2.20284 A12 1.87234 0.00005 0.00000 -0.00077 -0.00146 1.87087 A13 1.83939 0.00007 0.00000 0.00525 0.00504 1.84442 A14 2.11370 -0.00026 0.00000 -0.00995 -0.01048 2.10322 A15 1.53343 0.00083 0.00000 0.04520 0.04609 1.57952 A16 1.72449 0.00034 0.00000 0.00853 0.00844 1.73293 A17 1.90362 -0.00011 0.00000 -0.00111 -0.00083 1.90279 A18 2.02580 -0.00008 0.00000 0.00196 0.00148 2.02728 A19 1.36246 0.00068 0.00000 0.00050 0.00222 1.36468 A20 2.35370 0.00018 0.00000 -0.00078 -0.00060 2.35310 A21 1.56255 -0.00073 0.00000 0.00266 0.00120 1.56374 A22 1.74357 0.00028 0.00000 -0.00743 -0.00749 1.73608 A23 1.85588 -0.00006 0.00000 -0.00278 -0.00362 1.85226 A24 1.87023 -0.00002 0.00000 0.02602 0.02852 1.89876 A25 1.90459 0.00030 0.00000 0.01052 0.00909 1.91368 A26 1.94028 0.00000 0.00000 -0.02031 -0.02092 1.91936 A27 1.92061 -0.00021 0.00000 -0.01631 -0.01535 1.90525 A28 1.96785 0.00001 0.00000 0.00434 0.00293 1.97078 A29 2.13983 -0.00137 0.00000 -0.08527 -0.08389 2.05594 A30 1.90970 0.00013 0.00000 0.00977 0.00974 1.91943 A31 1.92480 -0.00029 0.00000 -0.01477 -0.01506 1.90974 A32 1.95603 0.00008 0.00000 0.00902 0.00928 1.96531 A33 1.86857 0.00009 0.00000 -0.00647 -0.00637 1.86220 A34 1.93385 0.00007 0.00000 0.00686 0.00661 1.94046 A35 1.86862 -0.00008 0.00000 -0.00571 -0.00582 1.86280 A36 1.81402 0.00047 0.00000 -0.01642 -0.01673 1.79729 A37 1.73339 -0.00038 0.00000 -0.02829 -0.02824 1.70516 A38 1.62838 -0.00021 0.00000 -0.01299 -0.01265 1.61573 A39 2.01997 0.00037 0.00000 0.01354 0.01303 2.03300 A40 2.04702 -0.00063 0.00000 0.00527 0.00476 2.05178 A41 2.09593 0.00033 0.00000 0.01079 0.01004 2.10597 A42 2.11211 -0.00006 0.00000 0.00130 0.00125 2.11336 A43 2.04860 -0.00002 0.00000 0.00312 0.00316 2.05177 A44 2.10974 0.00006 0.00000 -0.00361 -0.00360 2.10614 A45 2.10271 -0.00005 0.00000 -0.00169 -0.00174 2.10097 A46 2.07137 0.00012 0.00000 -0.00307 -0.00294 2.06843 A47 2.09709 -0.00008 0.00000 0.00330 0.00322 2.10031 A48 1.65071 0.00119 0.00000 0.04345 0.04326 1.69397 A49 1.59199 -0.00027 0.00000 0.00987 0.00974 1.60172 A50 1.76211 -0.00021 0.00000 -0.03580 -0.03505 1.72705 A51 2.12674 -0.00009 0.00000 -0.01029 -0.01064 2.11610 A52 2.02280 -0.00011 0.00000 -0.00136 -0.00123 2.02157 A53 2.08603 -0.00003 0.00000 0.00542 0.00541 2.09144 D1 3.11436 0.00007 0.00000 -0.00411 -0.00421 3.11015 D2 -0.00910 0.00008 0.00000 -0.00306 -0.00336 -0.01246 D3 0.01142 0.00009 0.00000 0.01801 0.01829 0.02971 D4 -3.11994 0.00022 0.00000 0.01288 0.01295 -3.10699 D5 1.50012 -0.00043 0.00000 0.02134 0.02059 1.52072 D6 2.59959 -0.00065 0.00000 0.01257 0.01288 2.61246 D7 0.00319 -0.00022 0.00000 -0.01355 -0.01344 -0.01025 D8 -1.99413 -0.00053 0.00000 -0.00820 -0.00796 -2.00209 D9 -0.51914 -0.00064 0.00000 0.01401 0.01407 -0.50506 D10 -3.11553 -0.00021 0.00000 -0.01211 -0.01224 -3.12778 D11 1.17033 -0.00052 0.00000 -0.00676 -0.00676 1.16357 D12 2.72986 -0.00118 0.00000 -0.04500 -0.04466 2.68520 D13 0.00371 0.00027 0.00000 0.02378 0.02383 0.02754 D14 -1.82172 -0.00016 0.00000 0.01254 0.01301 -1.80871 D15 0.17234 -0.00070 0.00000 -0.07168 -0.07164 0.10070 D16 -2.55381 0.00074 0.00000 -0.00289 -0.00315 -2.55696 D17 1.90395 0.00032 0.00000 -0.01414 -0.01397 1.88998 D18 -1.64764 -0.00079 0.00000 -0.04448 -0.04459 -1.69223 D19 1.90940 0.00066 0.00000 0.02430 0.02390 1.93330 D20 0.08397 0.00023 0.00000 0.01305 0.01308 0.09705 D21 0.85387 0.00047 0.00000 -0.00745 -0.00712 0.84676 D22 -1.23369 0.00007 0.00000 -0.00596 -0.00579 -1.23948 D23 2.93380 -0.00016 0.00000 -0.00938 -0.00918 2.92462 D24 2.95149 0.00037 0.00000 -0.00759 -0.00747 2.94402 D25 0.86393 -0.00004 0.00000 -0.00610 -0.00614 0.85778 D26 -1.25177 -0.00027 0.00000 -0.00952 -0.00953 -1.26130 D27 -1.10648 0.00031 0.00000 -0.00996 -0.00978 -1.11626 D28 3.08914 -0.00010 0.00000 -0.00847 -0.00845 3.08069 D29 0.97345 -0.00033 0.00000 -0.01189 -0.01184 0.96161 D30 -0.00944 -0.00023 0.00000 -0.02665 -0.02685 -0.03629 D31 3.11919 -0.00041 0.00000 -0.02013 -0.02008 3.09911 D32 -1.35669 -0.00070 0.00000 -0.02823 -0.02970 -1.38639 D33 -2.76602 0.00114 0.00000 0.03892 0.03895 -2.72707 D34 0.36261 0.00096 0.00000 0.04544 0.04572 0.40833 D35 2.16993 0.00067 0.00000 0.03735 0.03610 2.20602 D36 1.89703 -0.00001 0.00000 -0.01791 -0.01855 1.87848 D37 -1.25752 -0.00018 0.00000 -0.01139 -0.01178 -1.26930 D38 1.02690 -0.00036 0.00000 -0.01910 -0.01855 1.00835 D39 -1.10397 -0.00033 0.00000 -0.01308 -0.01321 -1.11718 D40 3.07774 -0.00021 0.00000 -0.01605 -0.01620 3.06155 D41 -3.02067 -0.00044 0.00000 -0.02020 -0.01959 -3.04026 D42 1.13164 -0.00041 0.00000 -0.01419 -0.01425 1.11739 D43 -0.96983 -0.00029 0.00000 -0.01715 -0.01723 -0.98706 D44 -0.90611 -0.00055 0.00000 -0.02270 -0.02139 -0.92751 D45 -3.03699 -0.00053 0.00000 -0.01668 -0.01605 -3.05304 D46 1.14473 -0.00040 0.00000 -0.01965 -0.01904 1.12569 D47 -2.20831 0.00098 0.00000 0.06782 0.06683 -2.14148 D48 -0.29518 0.00098 0.00000 0.06603 0.06553 -0.22965 D49 2.07165 0.00104 0.00000 0.06463 0.06397 2.13562 D50 -2.48381 -0.00066 0.00000 -0.04938 -0.04703 -2.53084 D51 1.72299 -0.00061 0.00000 -0.03751 -0.03520 1.68779 D52 -0.41279 -0.00079 0.00000 -0.06468 -0.06244 -0.47523 D53 0.43657 -0.00092 0.00000 -0.07430 -0.07428 0.36229 D54 2.48752 -0.00091 0.00000 -0.08504 -0.08512 2.40240 D55 -1.71571 -0.00115 0.00000 -0.09629 -0.09656 -1.81227 D56 -1.58448 -0.00084 0.00000 -0.07528 -0.07497 -1.65946 D57 0.46647 -0.00083 0.00000 -0.08602 -0.08582 0.38065 D58 2.54642 -0.00107 0.00000 -0.09727 -0.09725 2.44917 D59 2.53242 -0.00056 0.00000 -0.04140 -0.04142 2.49100 D60 -1.69981 -0.00055 0.00000 -0.05214 -0.05227 -1.75208 D61 0.38014 -0.00079 0.00000 -0.06339 -0.06370 0.31644 D62 0.69203 0.00123 0.00000 0.07198 0.07437 0.76640 D63 2.33768 0.00165 0.00000 0.10969 0.11130 2.44898 D64 -1.13241 0.00087 0.00000 0.09005 0.09169 -1.04072 D65 2.72217 0.00121 0.00000 0.06545 0.06650 2.78867 D66 -1.91537 0.00163 0.00000 0.10317 0.10343 -1.81194 D67 0.89773 0.00085 0.00000 0.08353 0.08382 0.98155 D68 -1.38394 0.00105 0.00000 0.02959 0.03005 -1.35389 D69 0.26171 0.00147 0.00000 0.06730 0.06698 0.32869 D70 3.07481 0.00069 0.00000 0.04766 0.04737 3.12217 D71 0.92110 -0.00014 0.00000 0.01654 0.01711 0.93821 D72 2.80160 -0.00016 0.00000 -0.02099 -0.02086 2.78073 D73 -0.84566 0.00007 0.00000 0.03944 0.03995 -0.80571 D74 -1.21752 -0.00041 0.00000 -0.00743 -0.00724 -1.22476 D75 0.66297 -0.00043 0.00000 -0.04496 -0.04521 0.61776 D76 -2.98428 -0.00021 0.00000 0.01547 0.01560 -2.96868 D77 3.03380 -0.00050 0.00000 -0.00005 0.00023 3.03403 D78 -1.36889 -0.00053 0.00000 -0.03757 -0.03775 -1.40664 D79 1.26704 -0.00030 0.00000 0.02285 0.02307 1.29011 D80 1.73248 0.00015 0.00000 0.02134 0.02131 1.75379 D81 -1.23980 0.00026 0.00000 0.01636 0.01620 -1.22360 D82 -2.67399 0.00043 0.00000 -0.00358 -0.00392 -2.67790 D83 0.63691 0.00055 0.00000 -0.00857 -0.00902 0.62790 D84 -0.06095 0.00067 0.00000 0.06031 0.06037 -0.00058 D85 -3.03324 0.00078 0.00000 0.05533 0.05527 -2.97797 D86 3.02747 -0.00031 0.00000 -0.00151 -0.00140 3.02607 D87 0.05158 -0.00023 0.00000 0.00815 0.00792 0.05950 D88 0.05494 -0.00019 0.00000 -0.00699 -0.00697 0.04797 D89 -2.92095 -0.00011 0.00000 0.00267 0.00234 -2.91860 D90 1.16185 0.00019 0.00000 0.01826 0.01814 1.17999 D91 -0.51632 -0.00104 0.00000 -0.03832 -0.03775 -0.55407 D92 2.96531 -0.00021 0.00000 -0.01662 -0.01600 2.94931 D93 -1.81459 0.00027 0.00000 0.02837 0.02794 -1.78665 D94 2.79043 -0.00096 0.00000 -0.02821 -0.02796 2.76247 D95 -0.01113 -0.00014 0.00000 -0.00651 -0.00621 -0.01734 Item Value Threshold Converged? Maximum Force 0.006894 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.171745 0.001800 NO RMS Displacement 0.029548 0.001200 NO Predicted change in Energy=-2.839682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.453004 -1.370818 1.080504 2 6 0 -2.721421 0.004813 0.929558 3 8 0 -3.321847 0.537419 1.849035 4 6 0 -2.198044 0.461715 -0.387482 5 1 0 -2.693806 1.282961 -0.912149 6 6 0 -1.605928 -0.663738 -1.001829 7 1 0 -1.484685 -0.823515 -2.074784 8 6 0 -1.797923 -1.815621 -0.085413 9 8 0 -1.526955 -3.004757 -0.129802 10 6 0 0.569022 -0.302105 0.708295 11 1 0 -0.097520 -1.099584 1.145505 12 1 0 1.606560 -0.525931 1.076903 13 6 0 0.115004 1.054024 1.226195 14 1 0 -0.483356 0.924556 2.165666 15 1 0 1.016741 1.671756 1.499311 16 6 0 -0.644825 1.831455 0.206684 17 1 0 -1.294568 2.635633 0.586246 18 6 0 -0.116339 1.892114 -1.086864 19 1 0 -0.337018 2.739546 -1.750811 20 6 0 0.529211 0.755955 -1.574023 21 1 0 0.865894 0.713131 -2.620247 22 6 0 0.548329 -0.391879 -0.779507 23 1 0 0.887096 -1.349304 -1.207512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409678 0.000000 3 O 2.233136 1.220499 0.000000 4 C 2.361813 1.489052 2.504131 0.000000 5 H 3.327340 2.241944 2.928209 1.093390 0.000000 6 C 2.356610 2.328420 3.537595 1.412326 2.231850 7 H 3.345598 3.352867 4.541328 2.237786 2.692756 8 C 1.409377 2.279691 3.406058 2.331866 3.329761 9 O 2.234315 3.406832 4.436716 3.540224 4.511999 10 C 3.226969 3.312125 4.140646 3.072588 3.972948 11 H 2.371939 2.855028 3.683886 3.033134 4.080584 12 H 4.146553 4.362892 5.100598 4.194625 5.071644 13 C 3.534932 3.038774 3.530829 2.881835 3.537562 14 H 3.213383 2.717136 2.882215 3.110135 3.806244 15 H 4.633766 4.132454 4.498041 3.919060 4.442349 16 C 3.779897 2.858569 3.396806 2.154463 2.398115 17 H 4.199752 3.012472 3.179150 2.547614 2.456172 18 C 4.561163 3.796619 4.553018 2.620815 2.654228 19 H 5.421146 4.510933 5.168893 3.242005 2.894726 20 C 4.523635 4.171179 5.157104 2.988708 3.332214 21 H 5.390128 5.096239 6.127195 3.799495 3.989206 22 C 3.664145 3.710732 4.769810 2.902562 3.651591 23 H 4.048672 4.407050 5.533299 3.670193 4.454089 6 7 8 9 10 6 C 0.000000 7 H 1.091541 0.000000 8 C 1.484424 2.244992 0.000000 9 O 2.499408 2.922766 1.220426 0.000000 10 C 2.790289 3.497873 2.919441 3.521343 0.000000 11 H 2.660132 3.517202 2.217936 2.701736 1.127566 12 H 3.828864 4.424646 3.821621 4.173683 1.123591 13 C 3.297939 4.120756 3.689779 4.583499 1.520999 14 H 3.716970 4.694660 3.782065 4.668809 2.176264 15 H 4.311453 5.025701 4.753471 5.567242 2.173082 16 C 2.934316 3.599907 3.836160 4.927507 2.505417 17 H 3.674885 4.368402 4.529697 5.690407 3.481116 18 C 2.959473 3.197342 4.192604 5.185089 2.916661 19 H 3.708564 3.757327 5.065307 6.086102 4.014940 20 C 2.627118 2.607923 3.774190 4.522891 2.515959 21 H 3.259593 2.860775 4.462722 5.074518 3.492567 22 C 2.182695 2.448918 2.830849 3.399419 1.490652 23 H 2.593737 2.579527 2.947182 3.119235 2.206380 11 12 13 14 15 11 H 0.000000 12 H 1.799354 0.000000 13 C 2.165573 2.177909 0.000000 14 H 2.299291 2.767141 1.121339 0.000000 15 H 3.007837 2.314335 1.126639 1.803504 0.000000 16 C 3.126007 3.373913 1.490350 2.164752 2.111206 17 H 3.962013 4.318886 2.213124 2.465850 2.665501 18 C 3.732839 3.673855 2.471064 3.413183 2.832090 19 H 4.815073 4.736750 3.450778 4.319073 3.679148 20 C 3.351366 3.135494 2.846337 3.878014 3.243727 21 H 4.288938 3.968977 3.933848 4.976960 4.232313 22 C 2.150265 2.141047 2.510229 3.386948 3.109826 23 H 2.562912 2.532612 3.506428 4.292657 4.058387 16 17 18 19 20 16 C 0.000000 17 H 1.101333 0.000000 18 C 1.398658 2.177232 0.000000 19 H 2.179715 2.527752 1.098938 0.000000 20 C 2.388719 3.395014 1.394603 2.171691 0.000000 21 H 3.394769 4.318009 2.169342 2.511827 1.099897 22 C 2.709133 3.798339 2.398515 3.396040 1.396117 23 H 3.803151 4.884357 3.395324 4.302594 2.166685 21 22 23 21 H 0.000000 22 C 2.170303 0.000000 23 H 2.499981 1.102095 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.082860 0.125732 0.279650 2 6 0 -1.338619 1.200188 -0.248404 3 8 0 -1.720751 2.318126 0.057880 4 6 0 -0.244327 0.661625 -1.102658 5 1 0 0.112688 1.243628 -1.956658 6 6 0 -0.348941 -0.746086 -1.057162 7 1 0 -0.008990 -1.443166 -1.825260 8 6 0 -1.524461 -1.071610 -0.211172 9 8 0 -2.082464 -2.103296 0.126021 10 6 0 0.817669 -0.630335 1.474899 11 1 0 -0.299874 -0.709578 1.602267 12 1 0 1.270001 -1.088686 2.395641 13 6 0 1.197635 0.839760 1.386114 14 1 0 0.386852 1.472624 1.832787 15 1 0 2.125988 1.024292 1.997199 16 6 0 1.508943 1.267819 -0.007082 17 1 0 1.446563 2.347623 -0.214604 18 6 0 2.345527 0.442804 -0.765845 19 1 0 2.956283 0.851590 -1.582874 20 6 0 2.228614 -0.935173 -0.585770 21 1 0 2.783632 -1.629787 -1.233257 22 6 0 1.242575 -1.412917 0.279464 23 1 0 1.007764 -2.489471 0.302042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255799 0.8727307 0.6712363 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3058411370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.006283 -0.005452 0.011089 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.474618488655E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001473300 -0.000142434 0.000997202 2 6 -0.000831778 0.000192372 0.000737579 3 8 0.000976791 0.000109790 -0.000022770 4 6 -0.000444353 0.000717404 0.000274854 5 1 0.000323901 0.000473783 -0.000126014 6 6 0.002165602 0.002102468 -0.001250278 7 1 -0.000511570 0.000005271 -0.000441327 8 6 -0.001639968 -0.001875840 -0.001224122 9 8 0.000093792 -0.000621056 0.000188598 10 6 -0.001208193 0.000439765 0.000451117 11 1 0.005255699 0.000080569 0.001897639 12 1 0.000561203 0.001352918 -0.000941398 13 6 -0.000295896 -0.001041508 0.000358445 14 1 -0.001719702 -0.000399004 -0.000507196 15 1 0.000034960 -0.000354983 0.000661115 16 6 0.000355525 0.001120691 -0.001889501 17 1 -0.000367314 -0.000214716 0.000094600 18 6 -0.000862696 0.000125205 0.001150873 19 1 0.000255998 0.000168442 0.000122998 20 6 0.001183696 -0.001880974 -0.000052085 21 1 0.000029044 -0.000012922 0.000033517 22 6 -0.001356188 0.000171764 -0.000749757 23 1 -0.000525252 -0.000517004 0.000235913 ------------------------------------------------------------------- Cartesian Forces: Max 0.005255699 RMS 0.001093401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002607098 RMS 0.000458683 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 --- -0.07144 0.00271 0.00536 0.01057 0.01232 Eigenvalues --- 0.01323 0.01626 0.01889 0.01989 0.02203 Eigenvalues --- 0.02553 0.02718 0.02923 0.03295 0.03556 Eigenvalues --- 0.03725 0.03900 0.03991 0.04700 0.04796 Eigenvalues --- 0.04883 0.05038 0.05345 0.05863 0.06836 Eigenvalues --- 0.07479 0.08147 0.08615 0.09364 0.10107 Eigenvalues --- 0.10563 0.10864 0.11012 0.11900 0.13251 Eigenvalues --- 0.14600 0.15564 0.16515 0.19412 0.22492 Eigenvalues --- 0.24330 0.30001 0.31400 0.32068 0.32580 Eigenvalues --- 0.33269 0.34018 0.34475 0.34762 0.34831 Eigenvalues --- 0.35550 0.36514 0.36854 0.37504 0.40420 Eigenvalues --- 0.42488 0.44852 0.49094 0.51247 0.54471 Eigenvalues --- 0.65103 1.17767 1.186131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.59832 0.39033 -0.17192 0.15566 -0.14724 D69 D91 D9 R21 D16 1 -0.14493 0.14264 0.14071 -0.13768 -0.13650 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00617 0.01328 -0.00069 -0.07144 2 R2 -0.00248 0.01337 0.00076 0.00271 3 R3 0.00094 0.00050 -0.00311 0.00536 4 R4 0.00179 -0.02174 0.00045 0.01057 5 R5 0.00930 -0.02723 -0.00120 0.01232 6 R6 0.05694 -0.13632 -0.00132 0.01323 7 R7 -0.18108 0.59832 -0.00078 0.01626 8 R8 0.00935 -0.01234 0.00008 0.01889 9 R9 -0.00115 0.00485 -0.00011 0.01989 10 R10 -0.14437 0.39033 0.00017 0.02203 11 R11 0.00093 0.00050 0.00000 0.02553 12 R12 0.48062 0.05299 -0.00032 0.02718 13 R13 0.00362 -0.00084 -0.00015 0.02923 14 R14 -0.00132 0.00162 0.00003 0.03295 15 R15 0.00773 0.00750 0.00025 0.03556 16 R16 0.01996 -0.02177 -0.00007 0.03725 17 R17 -0.00079 -0.00226 0.00029 0.03900 18 R18 -0.00215 0.00591 0.00005 0.03991 19 R19 0.01730 -0.04014 -0.00035 0.04700 20 R20 0.00547 -0.00609 -0.00021 0.04796 21 R21 0.04682 -0.13768 -0.00031 0.04883 22 R22 -0.00202 0.00236 -0.00022 0.05038 23 R23 -0.03220 0.10333 0.00078 0.05345 24 R24 -0.00205 0.00067 -0.00057 0.05863 25 R25 0.04846 -0.11041 0.00122 0.06836 26 R26 0.00545 -0.00141 -0.00018 0.07479 27 A1 0.00758 -0.01446 -0.00059 0.08147 28 A2 -0.00244 0.00451 0.00028 0.08615 29 A3 0.00560 -0.01724 0.00002 0.09364 30 A4 -0.00320 0.01226 0.00007 0.10107 31 A5 -0.03330 0.01918 0.00049 0.10563 32 A6 -0.00932 0.03283 -0.00007 0.10864 33 A7 0.06344 -0.07411 -0.00003 0.11012 34 A8 -0.04932 0.04105 0.00062 0.11900 35 A9 0.10013 -0.07570 0.00042 0.13251 36 A10 -0.00370 -0.01732 -0.00047 0.14600 37 A11 -0.04513 0.02361 -0.00068 0.15564 38 A12 -0.01013 0.01870 0.00047 0.16515 39 A13 -0.00304 0.00044 0.00060 0.19412 40 A14 -0.02495 -0.00082 -0.00072 0.22492 41 A15 0.09920 -0.04738 0.00140 0.24330 42 A16 0.06451 -0.03845 -0.00058 0.30001 43 A17 0.00632 -0.01994 -0.00005 0.31400 44 A18 -0.00572 0.00715 -0.00017 0.32068 45 A19 0.07513 -0.01547 -0.00042 0.32580 46 A20 -0.00060 0.01274 0.00088 0.33269 47 A21 -0.04050 0.01288 0.00043 0.34018 48 A22 -0.01566 0.00374 0.00052 0.34475 49 A23 -0.00363 -0.01274 -0.00039 0.34762 50 A24 0.01648 0.00208 0.00047 0.34831 51 A25 -0.00080 0.02580 -0.00013 0.35550 52 A26 0.00129 -0.01974 0.00034 0.36514 53 A27 0.00263 -0.01387 0.00013 0.36854 54 A28 -0.01525 0.01689 0.00142 0.37504 55 A29 -0.12223 0.05067 -0.00009 0.40420 56 A30 0.00430 0.00765 -0.00116 0.42488 57 A31 0.00058 -0.01673 0.00106 0.44852 58 A32 -0.00883 0.02752 -0.00010 0.49094 59 A33 0.00314 0.00185 0.00026 0.51247 60 A34 -0.00102 0.01176 0.00240 0.54471 61 A35 0.00242 -0.03531 0.00034 0.65103 62 A36 0.06311 -0.08131 0.00098 1.17767 63 A37 0.00053 -0.01408 0.00031 1.18613 64 A38 0.07770 -0.09611 0.000001000.00000 65 A39 -0.00362 0.02229 0.000001000.00000 66 A40 -0.04659 0.05741 0.000001000.00000 67 A41 -0.01384 0.00648 0.000001000.00000 68 A42 -0.00630 0.01823 0.000001000.00000 69 A43 -0.01774 0.02456 0.000001000.00000 70 A44 0.02463 -0.03863 0.000001000.00000 71 A45 0.02295 -0.03383 0.000001000.00000 72 A46 -0.01587 0.02084 0.000001000.00000 73 A47 -0.00605 0.01605 0.000001000.00000 74 A48 0.09103 -0.05287 0.000001000.00000 75 A49 0.05845 -0.04557 0.000001000.00000 76 A50 -0.00081 -0.01548 0.000001000.00000 77 A51 -0.03964 0.02182 0.000001000.00000 78 A52 -0.00187 0.01193 0.000001000.00000 79 A53 -0.01115 0.00631 0.000001000.00000 80 D1 0.00095 0.02842 0.000001000.00000 81 D2 0.00279 0.04863 0.000001000.00000 82 D3 -0.00198 -0.02835 0.000001000.00000 83 D4 -0.00113 -0.01961 0.000001000.00000 84 D5 -0.02014 -0.01527 0.000001000.00000 85 D6 -0.16857 0.11486 0.000001000.00000 86 D7 -0.00212 -0.05202 0.000001000.00000 87 D8 -0.02145 -0.01349 0.000001000.00000 88 D9 -0.16629 0.14071 0.000001000.00000 89 D10 0.00016 -0.02616 0.000001000.00000 90 D11 -0.01917 0.01237 0.000001000.00000 91 D12 -0.17418 0.12119 0.000001000.00000 92 D13 0.00057 0.03413 0.000001000.00000 93 D14 -0.06615 0.06970 0.000001000.00000 94 D15 -0.00266 -0.04944 0.000001000.00000 95 D16 0.17209 -0.13650 0.000001000.00000 96 D17 0.10536 -0.10094 0.000001000.00000 97 D18 -0.10758 0.04419 0.000001000.00000 98 D19 0.06717 -0.04287 0.000001000.00000 99 D20 0.00044 -0.00730 0.000001000.00000 100 D21 0.02453 -0.01036 0.000001000.00000 101 D22 0.01017 -0.00605 0.000001000.00000 102 D23 0.00975 0.00712 0.000001000.00000 103 D24 0.01984 -0.01559 0.000001000.00000 104 D25 0.00548 -0.01128 0.000001000.00000 105 D26 0.00506 0.00189 0.000001000.00000 106 D27 0.00730 -0.00684 0.000001000.00000 107 D28 -0.00706 -0.00253 0.000001000.00000 108 D29 -0.00748 0.01064 0.000001000.00000 109 D30 0.00103 -0.00506 0.000001000.00000 110 D31 -0.00006 -0.01619 0.000001000.00000 111 D32 -0.06379 0.00510 0.000001000.00000 112 D33 0.17083 -0.09383 0.000001000.00000 113 D34 0.16975 -0.10496 0.000001000.00000 114 D35 0.10602 -0.08368 0.000001000.00000 115 D36 0.01983 -0.01415 0.000001000.00000 116 D37 0.01874 -0.02528 0.000001000.00000 117 D38 -0.01335 0.00785 0.000001000.00000 118 D39 0.00691 -0.00078 0.000001000.00000 119 D40 0.00663 0.00394 0.000001000.00000 120 D41 -0.02604 0.01586 0.000001000.00000 121 D42 -0.00578 0.00723 0.000001000.00000 122 D43 -0.00606 0.01195 0.000001000.00000 123 D44 -0.02500 0.00155 0.000001000.00000 124 D45 -0.00474 -0.00708 0.000001000.00000 125 D46 -0.00502 -0.00235 0.000001000.00000 126 D47 0.10385 -0.03071 0.000001000.00000 127 D48 0.11327 -0.05278 0.000001000.00000 128 D49 0.10081 -0.03613 0.000001000.00000 129 D50 -0.06738 0.00289 0.000001000.00000 130 D51 -0.07536 0.03189 0.000001000.00000 131 D52 -0.06671 -0.00728 0.000001000.00000 132 D53 -0.07542 -0.00604 0.000001000.00000 133 D54 -0.06879 -0.00917 0.000001000.00000 134 D55 -0.07091 -0.04723 0.000001000.00000 135 D56 -0.08115 0.01899 0.000001000.00000 136 D57 -0.07451 0.01587 0.000001000.00000 137 D58 -0.07664 -0.02219 0.000001000.00000 138 D59 -0.07487 0.03951 0.000001000.00000 139 D60 -0.06823 0.03639 0.000001000.00000 140 D61 -0.07035 -0.00168 0.000001000.00000 141 D62 0.09090 -0.02956 0.000001000.00000 142 D63 0.20939 -0.11239 0.000001000.00000 143 D64 0.04424 0.01304 0.000001000.00000 144 D65 0.08758 -0.03826 0.000001000.00000 145 D66 0.20607 -0.12109 0.000001000.00000 146 D67 0.04092 0.00433 0.000001000.00000 147 D68 0.08071 -0.06210 0.000001000.00000 148 D69 0.19920 -0.14493 0.000001000.00000 149 D70 0.03406 -0.01950 0.000001000.00000 150 D71 0.01711 0.01515 0.000001000.00000 151 D72 0.05305 -0.04030 0.000001000.00000 152 D73 -0.09493 0.15566 0.000001000.00000 153 D74 0.01882 -0.02444 0.000001000.00000 154 D75 0.05477 -0.07988 0.000001000.00000 155 D76 -0.09321 0.11607 0.000001000.00000 156 D77 0.01422 -0.01241 0.000001000.00000 157 D78 0.05016 -0.06786 0.000001000.00000 158 D79 -0.09782 0.12810 0.000001000.00000 159 D80 0.04707 -0.01202 0.000001000.00000 160 D81 0.04080 -0.03669 0.000001000.00000 161 D82 0.15335 -0.14724 0.000001000.00000 162 D83 0.14708 -0.17192 0.000001000.00000 163 D84 0.00111 0.06224 0.000001000.00000 164 D85 -0.00517 0.03757 0.000001000.00000 165 D86 -0.01840 0.05216 0.000001000.00000 166 D87 -0.02429 0.03074 0.000001000.00000 167 D88 -0.02161 0.02200 0.000001000.00000 168 D89 -0.02750 0.00058 0.000001000.00000 169 D90 -0.02250 0.05503 0.000001000.00000 170 D91 -0.16068 0.14264 0.000001000.00000 171 D92 0.00947 0.01103 0.000001000.00000 172 D93 -0.03139 0.03878 0.000001000.00000 173 D94 -0.16957 0.12639 0.000001000.00000 174 D95 0.00058 -0.00522 0.000001000.00000 RFO step: Lambda0=6.703261781D-06 Lambda=-1.84957871D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02763050 RMS(Int)= 0.00129121 Iteration 2 RMS(Cart)= 0.00114156 RMS(Int)= 0.00054786 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00054785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66391 0.00061 0.00000 0.00065 -0.00012 2.66379 R2 2.66334 0.00147 0.00000 -0.00194 -0.00207 2.66127 R3 2.30641 -0.00045 0.00000 -0.00019 -0.00019 2.30622 R4 2.81390 0.00087 0.00000 0.00029 -0.00007 2.81383 R5 2.06621 0.00027 0.00000 0.00028 0.00028 2.06648 R6 2.66891 0.00069 0.00000 -0.00359 -0.00357 2.66534 R7 4.07134 -0.00119 0.00000 0.04143 0.04053 4.11188 R8 2.06271 0.00038 0.00000 0.00112 0.00112 2.06384 R9 2.80515 0.00182 0.00000 0.00407 0.00375 2.80891 R10 4.12470 -0.00024 0.00000 -0.00745 -0.00661 4.11809 R11 2.30627 0.00062 0.00000 -0.00006 -0.00006 2.30621 R12 4.19129 0.00261 0.00000 0.17169 0.17182 4.36312 R13 2.13079 -0.00114 0.00000 -0.00278 -0.00199 2.12880 R14 2.12328 -0.00006 0.00000 0.00309 0.00309 2.12636 R15 2.87427 -0.00033 0.00000 0.00171 0.00228 2.87655 R16 2.81692 0.00029 0.00000 -0.00215 -0.00219 2.81473 R17 2.11902 0.00054 0.00000 -0.00005 -0.00005 2.11897 R18 2.12904 -0.00001 0.00000 0.00096 0.00096 2.13000 R19 2.81635 0.00049 0.00000 -0.00084 -0.00065 2.81571 R20 2.08122 0.00009 0.00000 -0.00020 -0.00020 2.08102 R21 2.64308 -0.00080 0.00000 -0.00601 -0.00603 2.63705 R22 2.07669 0.00000 0.00000 0.00027 0.00027 2.07696 R23 2.63542 0.00120 0.00000 0.00485 0.00487 2.64029 R24 2.07850 -0.00002 0.00000 -0.00012 -0.00012 2.07839 R25 2.63828 -0.00103 0.00000 -0.00513 -0.00508 2.63320 R26 2.08266 0.00020 0.00000 0.00021 0.00021 2.08286 A1 1.88378 -0.00015 0.00000 0.00092 0.00100 1.88478 A2 2.02511 -0.00003 0.00000 0.00053 0.00061 2.02572 A3 1.90415 0.00033 0.00000 -0.00062 -0.00079 1.90336 A4 2.35371 -0.00030 0.00000 0.00019 0.00027 2.35398 A5 2.08923 0.00005 0.00000 0.00277 0.00251 2.09174 A6 1.86250 0.00012 0.00000 0.00061 0.00095 1.86345 A7 1.77680 -0.00019 0.00000 0.00502 0.00449 1.78128 A8 2.18940 0.00005 0.00000 0.00609 0.00595 2.19535 A9 1.55249 -0.00016 0.00000 -0.01385 -0.01353 1.53896 A10 1.90112 -0.00005 0.00000 -0.00650 -0.00654 1.89458 A11 2.20284 -0.00002 0.00000 -0.00573 -0.00585 2.19699 A12 1.87087 -0.00013 0.00000 0.00043 -0.00008 1.87080 A13 1.84442 0.00011 0.00000 0.00501 0.00492 1.84934 A14 2.10322 0.00007 0.00000 0.00159 0.00214 2.10536 A15 1.57952 0.00017 0.00000 0.00943 0.00969 1.58921 A16 1.73293 -0.00011 0.00000 -0.00812 -0.00813 1.72480 A17 1.90279 -0.00017 0.00000 -0.00159 -0.00143 1.90136 A18 2.02728 0.00006 0.00000 0.00132 0.00088 2.02816 A19 1.36468 0.00027 0.00000 0.01422 0.01530 1.37998 A20 2.35310 0.00011 0.00000 0.00025 0.00051 2.35361 A21 1.56374 -0.00035 0.00000 0.01640 0.01518 1.57892 A22 1.73608 0.00011 0.00000 -0.02274 -0.02252 1.71356 A23 1.85226 -0.00011 0.00000 0.00382 0.00313 1.85539 A24 1.89876 -0.00027 0.00000 0.01690 0.01949 1.91825 A25 1.91368 0.00038 0.00000 0.00809 0.00655 1.92023 A26 1.91936 0.00015 0.00000 -0.01591 -0.01639 1.90297 A27 1.90525 -0.00017 0.00000 -0.01834 -0.01733 1.88793 A28 1.97078 0.00001 0.00000 0.00555 0.00413 1.97491 A29 2.05594 -0.00043 0.00000 -0.07155 -0.07117 1.98477 A30 1.91943 0.00011 0.00000 0.00402 0.00442 1.92385 A31 1.90974 -0.00032 0.00000 -0.00760 -0.00777 1.90197 A32 1.96531 0.00032 0.00000 0.00809 0.00763 1.97294 A33 1.86220 0.00033 0.00000 -0.00713 -0.00720 1.85500 A34 1.94046 -0.00027 0.00000 -0.00065 -0.00060 1.93986 A35 1.86280 -0.00017 0.00000 0.00211 0.00231 1.86511 A36 1.79729 -0.00004 0.00000 -0.01830 -0.01879 1.77850 A37 1.70516 -0.00028 0.00000 -0.01345 -0.01361 1.69154 A38 1.61573 0.00012 0.00000 -0.00117 -0.00072 1.61501 A39 2.03300 0.00008 0.00000 0.00158 0.00156 2.03455 A40 2.05178 -0.00025 0.00000 0.00828 0.00798 2.05976 A41 2.10597 0.00027 0.00000 0.00509 0.00488 2.11084 A42 2.11336 -0.00010 0.00000 -0.00118 -0.00114 2.11223 A43 2.05177 0.00009 0.00000 0.00467 0.00452 2.05629 A44 2.10614 0.00001 0.00000 -0.00355 -0.00344 2.10270 A45 2.10097 -0.00001 0.00000 -0.00187 -0.00184 2.09913 A46 2.06843 0.00000 0.00000 -0.00272 -0.00276 2.06567 A47 2.10031 0.00002 0.00000 0.00351 0.00354 2.10386 A48 1.69397 0.00029 0.00000 0.02822 0.02762 1.72159 A49 1.60172 -0.00021 0.00000 0.00073 0.00080 1.60252 A50 1.72705 0.00016 0.00000 -0.02572 -0.02500 1.70205 A51 2.11610 -0.00009 0.00000 -0.00686 -0.00683 2.10927 A52 2.02157 -0.00009 0.00000 -0.00325 -0.00323 2.01834 A53 2.09144 0.00010 0.00000 0.00887 0.00882 2.10026 D1 3.11015 0.00043 0.00000 -0.00800 -0.00806 3.10209 D2 -0.01246 0.00024 0.00000 -0.01247 -0.01269 -0.02515 D3 0.02971 -0.00014 0.00000 0.01159 0.01185 0.04156 D4 -3.10699 -0.00013 0.00000 0.01581 0.01587 -3.09112 D5 1.52072 -0.00037 0.00000 0.03490 0.03407 1.55479 D6 2.61246 0.00012 0.00000 0.02597 0.02622 2.63869 D7 -0.01025 -0.00027 0.00000 0.00849 0.00857 -0.00168 D8 -2.00209 -0.00018 0.00000 0.01333 0.01356 -1.98853 D9 -0.50506 -0.00013 0.00000 0.02031 0.02035 -0.48471 D10 -3.12778 -0.00052 0.00000 0.00282 0.00270 -3.12508 D11 1.16357 -0.00042 0.00000 0.00766 0.00769 1.17126 D12 2.68520 0.00001 0.00000 -0.00835 -0.00821 2.67699 D13 0.02754 0.00018 0.00000 -0.00131 -0.00124 0.02630 D14 -1.80871 0.00031 0.00000 0.00558 0.00588 -1.80283 D15 0.10070 -0.00041 0.00000 -0.02571 -0.02576 0.07494 D16 -2.55696 -0.00024 0.00000 -0.01866 -0.01879 -2.57575 D17 1.88998 -0.00010 0.00000 -0.01178 -0.01167 1.87831 D18 -1.69223 -0.00018 0.00000 -0.00516 -0.00550 -1.69773 D19 1.93330 -0.00001 0.00000 0.00188 0.00146 1.93477 D20 0.09705 0.00013 0.00000 0.00876 0.00859 0.10564 D21 0.84676 0.00007 0.00000 -0.01514 -0.01468 0.83208 D22 -1.23948 0.00009 0.00000 -0.00700 -0.00681 -1.24630 D23 2.92462 -0.00017 0.00000 -0.01014 -0.00986 2.91476 D24 2.94402 0.00006 0.00000 -0.01500 -0.01479 2.92923 D25 0.85778 0.00009 0.00000 -0.00685 -0.00692 0.85086 D26 -1.26130 -0.00017 0.00000 -0.00999 -0.00997 -1.27127 D27 -1.11626 0.00004 0.00000 -0.01572 -0.01536 -1.13162 D28 3.08069 0.00006 0.00000 -0.00758 -0.00750 3.07319 D29 0.96161 -0.00019 0.00000 -0.01072 -0.01054 0.95106 D30 -0.03629 -0.00003 0.00000 -0.00628 -0.00648 -0.04277 D31 3.09911 -0.00004 0.00000 -0.01163 -0.01156 3.08755 D32 -1.38639 -0.00021 0.00000 -0.02732 -0.02813 -1.41452 D33 -2.72707 0.00015 0.00000 0.00269 0.00266 -2.72440 D34 0.40833 0.00014 0.00000 -0.00266 -0.00242 0.40591 D35 2.20602 -0.00003 0.00000 -0.01835 -0.01899 2.18703 D36 1.87848 0.00001 0.00000 -0.00387 -0.00431 1.87418 D37 -1.26930 0.00000 0.00000 -0.00922 -0.00939 -1.27869 D38 1.00835 -0.00022 0.00000 -0.01329 -0.01297 0.99537 D39 -1.11718 -0.00013 0.00000 -0.00964 -0.00953 -1.12672 D40 3.06155 -0.00021 0.00000 -0.01553 -0.01560 3.04595 D41 -3.04026 -0.00015 0.00000 -0.01481 -0.01446 -3.05472 D42 1.11739 -0.00006 0.00000 -0.01116 -0.01102 1.10637 D43 -0.98706 -0.00015 0.00000 -0.01705 -0.01708 -1.00415 D44 -0.92751 -0.00006 0.00000 -0.01222 -0.01130 -0.93881 D45 -3.05304 0.00003 0.00000 -0.00857 -0.00786 -3.06090 D46 1.12569 -0.00006 0.00000 -0.01446 -0.01393 1.11176 D47 -2.14148 0.00052 0.00000 0.07466 0.07337 -2.06810 D48 -0.22965 0.00041 0.00000 0.06819 0.06761 -0.16204 D49 2.13562 0.00045 0.00000 0.06860 0.06793 2.20355 D50 -2.53084 -0.00032 0.00000 -0.05782 -0.05582 -2.58666 D51 1.68779 -0.00030 0.00000 -0.04986 -0.04830 1.63950 D52 -0.47523 -0.00038 0.00000 -0.07317 -0.07118 -0.54641 D53 0.36229 -0.00104 0.00000 -0.09389 -0.09362 0.26868 D54 2.40240 -0.00077 0.00000 -0.10465 -0.10432 2.29808 D55 -1.81227 -0.00100 0.00000 -0.10199 -0.10185 -1.91412 D56 -1.65946 -0.00084 0.00000 -0.09927 -0.09915 -1.75861 D57 0.38065 -0.00057 0.00000 -0.11003 -0.10986 0.27080 D58 2.44917 -0.00080 0.00000 -0.10736 -0.10739 2.34177 D59 2.49100 -0.00074 0.00000 -0.06789 -0.06809 2.42290 D60 -1.75208 -0.00047 0.00000 -0.07865 -0.07880 -1.83088 D61 0.31644 -0.00070 0.00000 -0.07599 -0.07633 0.24010 D62 0.76640 0.00075 0.00000 0.07962 0.08150 0.84790 D63 2.44898 0.00066 0.00000 0.09678 0.09821 2.54719 D64 -1.04072 0.00044 0.00000 0.09478 0.09624 -0.94448 D65 2.78867 0.00074 0.00000 0.07836 0.07907 2.86774 D66 -1.81194 0.00065 0.00000 0.09552 0.09578 -1.71616 D67 0.98155 0.00042 0.00000 0.09352 0.09381 1.07535 D68 -1.35389 0.00081 0.00000 0.04845 0.04866 -1.30523 D69 0.32869 0.00072 0.00000 0.06561 0.06537 0.39405 D70 3.12217 0.00050 0.00000 0.06361 0.06339 -3.09762 D71 0.93821 0.00050 0.00000 0.04646 0.04701 0.98522 D72 2.78073 0.00018 0.00000 0.02055 0.02078 2.80151 D73 -0.80571 0.00047 0.00000 0.05557 0.05610 -0.74960 D74 -1.22476 0.00033 0.00000 0.03561 0.03587 -1.18889 D75 0.61776 0.00001 0.00000 0.00970 0.00965 0.62741 D76 -2.96868 0.00030 0.00000 0.04472 0.04497 -2.92371 D77 3.03403 0.00018 0.00000 0.04324 0.04344 3.07747 D78 -1.40664 -0.00014 0.00000 0.01733 0.01722 -1.38942 D79 1.29011 0.00015 0.00000 0.05235 0.05254 1.34265 D80 1.75379 0.00001 0.00000 0.00829 0.00832 1.76211 D81 -1.22360 0.00003 0.00000 0.00901 0.00898 -1.21462 D82 -2.67790 -0.00002 0.00000 -0.01168 -0.01210 -2.69000 D83 0.62790 0.00000 0.00000 -0.01097 -0.01144 0.61646 D84 -0.00058 0.00022 0.00000 0.02399 0.02401 0.02342 D85 -2.97797 0.00024 0.00000 0.02471 0.02466 -2.95331 D86 3.02607 -0.00018 0.00000 -0.01098 -0.01094 3.01513 D87 0.05950 -0.00026 0.00000 -0.00439 -0.00468 0.05482 D88 0.04797 -0.00015 0.00000 -0.01049 -0.01051 0.03746 D89 -2.91860 -0.00023 0.00000 -0.00391 -0.00425 -2.92285 D90 1.17999 -0.00001 0.00000 0.00957 0.00937 1.18936 D91 -0.55407 -0.00021 0.00000 -0.02320 -0.02263 -0.57670 D92 2.94931 0.00006 0.00000 -0.01858 -0.01802 2.93128 D93 -1.78665 -0.00009 0.00000 0.01671 0.01621 -1.77044 D94 2.76247 -0.00028 0.00000 -0.01606 -0.01580 2.74668 D95 -0.01734 -0.00001 0.00000 -0.01144 -0.01119 -0.02852 Item Value Threshold Converged? Maximum Force 0.002607 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.184309 0.001800 NO RMS Displacement 0.027622 0.001200 NO Predicted change in Energy=-1.138901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.452403 -1.368277 1.079317 2 6 0 -2.732041 0.004814 0.926200 3 8 0 -3.335611 0.534851 1.844968 4 6 0 -2.207784 0.463884 -0.389694 5 1 0 -2.691772 1.296334 -0.907963 6 6 0 -1.614878 -0.658080 -1.005323 7 1 0 -1.501951 -0.813084 -2.080488 8 6 0 -1.805082 -1.813307 -0.089523 9 8 0 -1.541456 -3.003836 -0.139545 10 6 0 0.592311 -0.294314 0.708941 11 1 0 0.000012 -1.130100 1.177641 12 1 0 1.659801 -0.443976 1.031734 13 6 0 0.098970 1.047321 1.232141 14 1 0 -0.528317 0.898756 2.149628 15 1 0 0.986113 1.664488 1.552356 16 6 0 -0.631486 1.841191 0.204363 17 1 0 -1.288808 2.642574 0.576401 18 6 0 -0.101665 1.888709 -1.085740 19 1 0 -0.310004 2.737052 -1.752739 20 6 0 0.529849 0.741956 -1.573865 21 1 0 0.855840 0.692603 -2.623117 22 6 0 0.536800 -0.400235 -0.775743 23 1 0 0.844182 -1.371499 -1.196474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409617 0.000000 3 O 2.233422 1.220399 0.000000 4 C 2.361068 1.489016 2.504146 0.000000 5 H 3.332676 2.243613 2.927971 1.093536 0.000000 6 C 2.356173 2.327716 3.536689 1.410439 2.233588 7 H 3.346037 3.349962 4.537449 2.233300 2.690750 8 C 1.408283 2.279585 3.405675 2.331924 3.335555 9 O 2.233944 3.406652 4.436169 3.540007 4.517207 10 C 3.249747 3.344846 4.172127 3.101998 3.991208 11 H 2.465915 2.969069 3.787318 3.141924 4.181271 12 H 4.215069 4.415974 5.154958 4.219345 5.072208 13 C 3.516812 3.032333 3.526263 2.879559 3.525662 14 H 3.160239 2.674381 2.847130 3.075367 3.766627 15 H 4.609210 4.119620 4.476495 3.926065 4.440220 16 C 3.792356 2.881955 3.422047 2.175912 2.403938 17 H 4.206400 3.027055 3.200182 2.554319 2.446223 18 C 4.563046 3.809966 4.569506 2.636350 2.662925 19 H 5.428087 4.528587 5.191097 3.259870 2.908975 20 C 4.515117 4.175360 5.164600 2.995700 3.336106 21 H 5.375845 5.093485 6.128371 3.798194 3.986451 22 C 3.648792 3.707559 4.768446 2.903183 3.649589 23 H 4.005834 4.380566 5.509557 3.651578 4.438867 6 7 8 9 10 6 C 0.000000 7 H 1.092135 0.000000 8 C 1.486411 2.248616 0.000000 9 O 2.501506 2.927151 1.220394 0.000000 10 C 2.818281 3.526467 2.948284 3.551675 0.000000 11 H 2.756085 3.601638 2.308861 2.760795 1.126514 12 H 3.862507 4.451835 3.890719 4.262959 1.125224 13 C 3.294224 4.122810 3.681766 4.580873 1.522205 14 H 3.682128 4.666074 3.741552 4.636484 2.180550 15 H 4.324488 5.052364 4.752010 5.571749 2.168718 16 C 2.945633 3.608799 3.849552 4.941721 2.512501 17 H 3.674573 4.364179 4.534850 5.697224 3.490199 18 C 2.963514 3.201564 4.195116 5.187030 2.909995 19 H 3.713253 3.759205 5.070237 6.089061 4.007894 20 C 2.623584 2.608262 3.766237 4.514259 2.507780 21 H 3.247468 2.849687 4.447380 5.057550 3.485120 22 C 2.179199 2.455465 2.819944 3.391553 1.489492 23 H 2.567583 2.568588 2.905019 3.077806 2.203265 11 12 13 14 15 11 H 0.000000 12 H 1.801930 0.000000 13 C 2.180350 2.168023 0.000000 14 H 2.310876 2.800085 1.121313 0.000000 15 H 2.987061 2.273879 1.127145 1.799049 0.000000 16 C 3.189770 3.340139 1.490008 2.163998 2.113040 17 H 4.031826 4.292833 2.213765 2.468663 2.661655 18 C 3.774445 3.609415 2.474016 3.410227 2.862357 19 H 4.861903 4.663942 3.454266 4.319197 3.708634 20 C 3.369882 3.077721 2.855271 3.874106 3.291276 21 H 4.301214 3.911022 3.944831 4.973679 4.289068 22 C 2.153265 2.128383 2.513704 3.373373 3.144043 23 H 2.531268 2.547635 3.507735 4.270154 4.097979 16 17 18 19 20 16 C 0.000000 17 H 1.101227 0.000000 18 C 1.395468 2.177230 0.000000 19 H 2.176272 2.528216 1.099081 0.000000 20 C 2.391466 3.397573 1.397182 2.172039 0.000000 21 H 3.395001 4.317269 2.170487 2.509287 1.099834 22 C 2.710994 3.797344 2.396455 3.393252 1.393430 23 H 3.802804 4.879090 3.396446 4.303692 2.169774 21 22 23 21 H 0.000000 22 C 2.169993 0.000000 23 H 2.509175 1.102204 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.077706 0.117158 0.293423 2 6 0 -1.350241 1.196610 -0.247502 3 8 0 -1.739195 2.312219 0.058280 4 6 0 -0.257030 0.664049 -1.106824 5 1 0 0.105444 1.253115 -1.953839 6 6 0 -0.351792 -0.742450 -1.060772 7 1 0 -0.015320 -1.432410 -1.837625 8 6 0 -1.521417 -1.076167 -0.206356 9 8 0 -2.076851 -2.110552 0.126663 10 6 0 0.851874 -0.630109 1.485063 11 1 0 -0.247455 -0.761098 1.693274 12 1 0 1.394947 -1.065852 2.368991 13 6 0 1.186228 0.851051 1.377908 14 1 0 0.350232 1.468658 1.798639 15 1 0 2.091227 1.069383 2.013333 16 6 0 1.520936 1.274355 -0.010943 17 1 0 1.447847 2.351345 -0.228774 18 6 0 2.348151 0.443714 -0.767964 19 1 0 2.962354 0.848189 -1.584746 20 6 0 2.222365 -0.936701 -0.592608 21 1 0 2.766043 -1.630906 -1.249974 22 6 0 1.237589 -1.406693 0.273978 23 1 0 0.974703 -2.476969 0.289908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225889 0.8700026 0.6699471 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9167872042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000316 -0.001928 -0.001812 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488159145334E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001631317 -0.000511300 0.001380923 2 6 0.000766364 0.001017777 0.000587553 3 8 0.000730382 0.000052538 0.000033393 4 6 -0.001793508 -0.001376465 -0.000914209 5 1 0.000819392 0.000193249 0.000113744 6 6 -0.001207020 0.002314025 -0.000185065 7 1 0.000432045 -0.000224870 0.000023808 8 6 -0.000091202 -0.000504190 -0.000958133 9 8 0.000445923 -0.000209075 0.000180005 10 6 -0.000041459 0.000825434 0.000609669 11 1 0.002532111 0.000949635 0.000637805 12 1 0.000097368 0.000036592 -0.000433735 13 6 -0.000663340 -0.000948088 0.000438962 14 1 -0.002106211 -0.000812504 -0.000724175 15 1 -0.000221361 0.000089521 0.000243482 16 6 0.001681681 0.000314614 -0.001112613 17 1 0.000238941 0.000069123 0.000102928 18 6 -0.000966826 0.000696794 0.001461423 19 1 0.000102438 0.000063486 -0.000012376 20 6 0.000259331 -0.001150764 -0.000482705 21 1 -0.000003159 -0.000011550 0.000024128 22 6 0.000324197 -0.000737480 -0.000841377 23 1 0.000295229 -0.000136502 -0.000173437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002532111 RMS 0.000848800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001514015 RMS 0.000406589 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 --- -0.07168 0.00246 0.00354 0.01055 0.01225 Eigenvalues --- 0.01346 0.01633 0.01889 0.01994 0.02202 Eigenvalues --- 0.02549 0.02719 0.02923 0.03295 0.03556 Eigenvalues --- 0.03724 0.03898 0.03990 0.04695 0.04798 Eigenvalues --- 0.04880 0.05033 0.05334 0.05859 0.06811 Eigenvalues --- 0.07470 0.08140 0.08609 0.09355 0.10100 Eigenvalues --- 0.10555 0.10864 0.11003 0.11882 0.13233 Eigenvalues --- 0.14610 0.15547 0.16517 0.19408 0.22468 Eigenvalues --- 0.24324 0.29974 0.31400 0.32068 0.32578 Eigenvalues --- 0.33247 0.34013 0.34472 0.34758 0.34829 Eigenvalues --- 0.35549 0.36509 0.36851 0.37443 0.40365 Eigenvalues --- 0.42468 0.44868 0.49081 0.51235 0.54449 Eigenvalues --- 0.65096 1.17763 1.186121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.60030 0.38974 -0.17266 0.15951 -0.14844 D9 D91 D69 R21 D16 1 0.14179 0.14022 -0.13952 -0.13850 -0.13833 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00736 0.01362 0.00130 -0.07168 2 R2 -0.00233 0.01345 0.00127 0.00246 3 R3 0.00081 0.00049 -0.00156 0.00354 4 R4 0.00189 -0.02134 0.00015 0.01055 5 R5 0.01020 -0.02731 -0.00029 0.01225 6 R6 0.05980 -0.13640 -0.00008 0.01346 7 R7 -0.20821 0.60030 0.00000 0.01633 8 R8 0.01034 -0.01228 0.00011 0.01889 9 R9 -0.00057 0.00629 -0.00042 0.01994 10 R10 -0.17062 0.38974 0.00014 0.02202 11 R11 0.00080 0.00050 0.00000 0.02549 12 R12 0.44518 0.06412 -0.00081 0.02719 13 R13 0.00516 -0.00258 0.00014 0.02923 14 R14 -0.00164 0.00180 0.00019 0.03295 15 R15 0.00843 0.00712 -0.00003 0.03556 16 R16 0.02156 -0.02231 -0.00057 0.03724 17 R17 -0.00076 -0.00207 0.00051 0.03898 18 R18 -0.00248 0.00594 -0.00005 0.03990 19 R19 0.01929 -0.04073 -0.00023 0.04695 20 R20 0.00606 -0.00607 -0.00034 0.04798 21 R21 0.04971 -0.13850 -0.00030 0.04880 22 R22 -0.00222 0.00238 0.00033 0.05033 23 R23 -0.03284 0.10373 0.00084 0.05334 24 R24 -0.00229 0.00065 -0.00045 0.05859 25 R25 0.05066 -0.11014 0.00132 0.06811 26 R26 0.00597 -0.00136 -0.00042 0.07470 27 A1 0.00862 -0.01439 -0.00081 0.08140 28 A2 -0.00185 0.00424 0.00022 0.08609 29 A3 0.00517 -0.01659 -0.00033 0.09355 30 A4 -0.00334 0.01201 -0.00004 0.10100 31 A5 -0.03190 0.01789 0.00001 0.10555 32 A6 -0.00869 0.03267 0.00013 0.10864 33 A7 0.06270 -0.07339 -0.00002 0.11003 34 A8 -0.04990 0.03991 0.00072 0.11882 35 A9 0.10181 -0.07583 -0.00022 0.13233 36 A10 -0.00237 -0.01839 -0.00027 0.14610 37 A11 -0.04797 0.02396 -0.00025 0.15547 38 A12 -0.01159 0.01888 0.00029 0.16517 39 A13 -0.00039 0.00160 -0.00018 0.19408 40 A14 -0.02457 -0.00065 -0.00091 0.22468 41 A15 0.09997 -0.04820 0.00007 0.24324 42 A16 0.06660 -0.03877 -0.00060 0.29974 43 A17 0.00662 -0.02009 -0.00023 0.31400 44 A18 -0.00606 0.00723 -0.00005 0.32068 45 A19 0.08130 -0.01658 -0.00026 0.32578 46 A20 -0.00056 0.01277 0.00160 0.33247 47 A21 -0.04706 0.01596 0.00060 0.34013 48 A22 -0.01446 0.00215 0.00057 0.34472 49 A23 -0.00433 -0.01151 -0.00057 0.34758 50 A24 0.02061 0.00107 -0.00001 0.34829 51 A25 -0.00419 0.02517 -0.00017 0.35549 52 A26 0.00079 -0.02015 0.00089 0.36509 53 A27 0.00520 -0.01560 0.00054 0.36851 54 A28 -0.01757 0.01832 0.00258 0.37443 55 A29 -0.11551 0.04493 -0.00030 0.40365 56 A30 0.00473 0.00732 -0.00142 0.42468 57 A31 0.00048 -0.01620 -0.00014 0.44868 58 A32 -0.00939 0.02716 0.00052 0.49081 59 A33 0.00383 0.00177 0.00075 0.51235 60 A34 -0.00249 0.01174 0.00075 0.54449 61 A35 0.00367 -0.03546 0.00002 0.65096 62 A36 0.05928 -0.08160 0.00063 1.17763 63 A37 0.00792 -0.01445 0.00001 1.18612 64 A38 0.07808 -0.09520 0.000001000.00000 65 A39 -0.00231 0.01947 0.000001000.00000 66 A40 -0.04472 0.05527 0.000001000.00000 67 A41 -0.01374 0.00468 0.000001000.00000 68 A42 -0.00659 0.01815 0.000001000.00000 69 A43 -0.01753 0.02472 0.000001000.00000 70 A44 0.02559 -0.03878 0.000001000.00000 71 A45 0.02455 -0.03428 0.000001000.00000 72 A46 -0.01659 0.02136 0.000001000.00000 73 A47 -0.00579 0.01605 0.000001000.00000 74 A48 0.08647 -0.05120 0.000001000.00000 75 A49 0.06043 -0.04559 0.000001000.00000 76 A50 0.00884 -0.01716 0.000001000.00000 77 A51 -0.04227 0.02282 0.000001000.00000 78 A52 -0.00214 0.01143 0.000001000.00000 79 A53 -0.01105 0.00616 0.000001000.00000 80 D1 0.00210 0.02850 0.000001000.00000 81 D2 0.00341 0.04862 0.000001000.00000 82 D3 -0.00315 -0.02827 0.000001000.00000 83 D4 -0.00271 -0.01936 0.000001000.00000 84 D5 -0.02646 -0.01265 0.000001000.00000 85 D6 -0.17198 0.11610 0.000001000.00000 86 D7 -0.00197 -0.05196 0.000001000.00000 87 D8 -0.02273 -0.01248 0.000001000.00000 88 D9 -0.17036 0.14179 0.000001000.00000 89 D10 -0.00035 -0.02627 0.000001000.00000 90 D11 -0.02111 0.01321 0.000001000.00000 91 D12 -0.17916 0.12077 0.000001000.00000 92 D13 -0.00036 0.03427 0.000001000.00000 93 D14 -0.06994 0.06965 0.000001000.00000 94 D15 -0.00392 -0.05183 0.000001000.00000 95 D16 0.17488 -0.13833 0.000001000.00000 96 D17 0.10530 -0.10296 0.000001000.00000 97 D18 -0.11261 0.04400 0.000001000.00000 98 D19 0.06619 -0.04250 0.000001000.00000 99 D20 -0.00340 -0.00712 0.000001000.00000 100 D21 0.02851 -0.01142 0.000001000.00000 101 D22 0.01332 -0.00658 0.000001000.00000 102 D23 0.01303 0.00665 0.000001000.00000 103 D24 0.02451 -0.01681 0.000001000.00000 104 D25 0.00933 -0.01197 0.000001000.00000 105 D26 0.00903 0.00127 0.000001000.00000 106 D27 0.01077 -0.00797 0.000001000.00000 107 D28 -0.00442 -0.00313 0.000001000.00000 108 D29 -0.00471 0.01010 0.000001000.00000 109 D30 0.00246 -0.00535 0.000001000.00000 110 D31 0.00189 -0.01674 0.000001000.00000 111 D32 -0.06684 0.00542 0.000001000.00000 112 D33 0.17814 -0.09429 0.000001000.00000 113 D34 0.17757 -0.10568 0.000001000.00000 114 D35 0.10884 -0.08352 0.000001000.00000 115 D36 0.02446 -0.01332 0.000001000.00000 116 D37 0.02389 -0.02470 0.000001000.00000 117 D38 -0.00898 0.00680 0.000001000.00000 118 D39 0.01088 -0.00076 0.000001000.00000 119 D40 0.01063 0.00286 0.000001000.00000 120 D41 -0.02265 0.01463 0.000001000.00000 121 D42 -0.00280 0.00708 0.000001000.00000 122 D43 -0.00305 0.01070 0.000001000.00000 123 D44 -0.02071 0.00020 0.000001000.00000 124 D45 -0.00086 -0.00736 0.000001000.00000 125 D46 -0.00111 -0.00374 0.000001000.00000 126 D47 0.09770 -0.02539 0.000001000.00000 127 D48 0.10917 -0.04814 0.000001000.00000 128 D49 0.09627 -0.03133 0.000001000.00000 129 D50 -0.05706 -0.00328 0.000001000.00000 130 D51 -0.06632 0.02653 0.000001000.00000 131 D52 -0.05547 -0.01521 0.000001000.00000 132 D53 -0.07529 -0.01337 0.000001000.00000 133 D54 -0.06772 -0.01650 0.000001000.00000 134 D55 -0.06866 -0.05489 0.000001000.00000 135 D56 -0.08212 0.01141 0.000001000.00000 136 D57 -0.07455 0.00828 0.000001000.00000 137 D58 -0.07549 -0.03010 0.000001000.00000 138 D59 -0.07784 0.03333 0.000001000.00000 139 D60 -0.07026 0.03019 0.000001000.00000 140 D61 -0.07120 -0.00819 0.000001000.00000 141 D62 0.09324 -0.02532 0.000001000.00000 142 D63 0.20903 -0.10605 0.000001000.00000 143 D64 0.03822 0.01817 0.000001000.00000 144 D65 0.08874 -0.03424 0.000001000.00000 145 D66 0.20453 -0.11496 0.000001000.00000 146 D67 0.03372 0.00925 0.000001000.00000 147 D68 0.08214 -0.05879 0.000001000.00000 148 D69 0.19793 -0.13952 0.000001000.00000 149 D70 0.02712 -0.01530 0.000001000.00000 150 D71 0.01917 0.01774 0.000001000.00000 151 D72 0.06133 -0.03887 0.000001000.00000 152 D73 -0.09290 0.15951 0.000001000.00000 153 D74 0.02199 -0.02188 0.000001000.00000 154 D75 0.06416 -0.07849 0.000001000.00000 155 D76 -0.09008 0.11989 0.000001000.00000 156 D77 0.01662 -0.00977 0.000001000.00000 157 D78 0.05879 -0.06637 0.000001000.00000 158 D79 -0.09545 0.13200 0.000001000.00000 159 D80 0.05512 -0.01158 0.000001000.00000 160 D81 0.04267 -0.03580 0.000001000.00000 161 D82 0.15870 -0.14844 0.000001000.00000 162 D83 0.14625 -0.17266 0.000001000.00000 163 D84 -0.00024 0.06331 0.000001000.00000 164 D85 -0.01269 0.03910 0.000001000.00000 165 D86 -0.01118 0.05030 0.000001000.00000 166 D87 -0.02393 0.02914 0.000001000.00000 167 D88 -0.02041 0.02065 0.000001000.00000 168 D89 -0.03316 -0.00051 0.000001000.00000 169 D90 -0.02617 0.05547 0.000001000.00000 170 D91 -0.15854 0.14022 0.000001000.00000 171 D92 0.01888 0.00896 0.000001000.00000 172 D93 -0.04222 0.03967 0.000001000.00000 173 D94 -0.17459 0.12442 0.000001000.00000 174 D95 0.00283 -0.00684 0.000001000.00000 RFO step: Lambda0=2.343444566D-05 Lambda=-1.13825849D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03195111 RMS(Int)= 0.00114075 Iteration 2 RMS(Cart)= 0.00120638 RMS(Int)= 0.00044935 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00044935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66379 0.00048 0.00000 0.00023 -0.00045 2.66334 R2 2.66127 0.00151 0.00000 0.00123 0.00110 2.66237 R3 2.30622 -0.00031 0.00000 -0.00009 -0.00009 2.30613 R4 2.81383 0.00023 0.00000 0.00146 0.00115 2.81498 R5 2.06648 -0.00027 0.00000 -0.00007 -0.00007 2.06642 R6 2.66534 -0.00082 0.00000 -0.00205 -0.00200 2.66335 R7 4.11188 -0.00034 0.00000 -0.00988 -0.01043 4.10144 R8 2.06384 0.00005 0.00000 -0.00003 -0.00003 2.06381 R9 2.80891 0.00081 0.00000 -0.00133 -0.00131 2.80760 R10 4.11809 0.00094 0.00000 -0.00025 0.00027 4.11836 R11 2.30621 0.00029 0.00000 0.00034 0.00034 2.30655 R12 4.36312 0.00059 0.00000 0.11765 0.11774 4.48086 R13 2.12880 -0.00146 0.00000 -0.00139 -0.00090 2.12790 R14 2.12636 -0.00004 0.00000 0.00110 0.00110 2.12747 R15 2.87655 -0.00057 0.00000 0.00087 0.00134 2.87790 R16 2.81473 0.00077 0.00000 0.00043 0.00018 2.81491 R17 2.11897 0.00069 0.00000 0.00186 0.00186 2.12083 R18 2.13000 -0.00006 0.00000 -0.00073 -0.00073 2.12926 R19 2.81571 -0.00057 0.00000 0.00026 0.00056 2.81627 R20 2.08102 -0.00006 0.00000 0.00087 0.00087 2.08188 R21 2.63705 -0.00094 0.00000 0.00012 0.00014 2.63719 R22 2.07696 0.00004 0.00000 0.00022 0.00022 2.07718 R23 2.64029 0.00115 0.00000 -0.00001 -0.00002 2.64027 R24 2.07839 -0.00002 0.00000 -0.00016 -0.00016 2.07823 R25 2.63320 -0.00030 0.00000 -0.00003 -0.00005 2.63315 R26 2.08286 0.00027 0.00000 -0.00010 -0.00010 2.08276 A1 1.88478 -0.00068 0.00000 -0.00068 -0.00056 1.88422 A2 2.02572 -0.00009 0.00000 0.00058 0.00063 2.02635 A3 1.90336 0.00027 0.00000 -0.00007 -0.00018 1.90318 A4 2.35398 -0.00018 0.00000 -0.00046 -0.00040 2.35358 A5 2.09174 0.00005 0.00000 0.00339 0.00316 2.09490 A6 1.86345 0.00043 0.00000 -0.00046 -0.00022 1.86322 A7 1.78128 -0.00085 0.00000 0.00368 0.00328 1.78456 A8 2.19535 -0.00005 0.00000 0.00062 0.00068 2.19603 A9 1.53896 -0.00008 0.00000 -0.00289 -0.00258 1.53637 A10 1.89458 0.00005 0.00000 -0.00650 -0.00667 1.88791 A11 2.19699 0.00010 0.00000 0.00171 0.00176 2.19875 A12 1.87080 -0.00005 0.00000 0.00146 0.00102 1.87181 A13 1.84934 0.00017 0.00000 0.00740 0.00733 1.85667 A14 2.10536 0.00003 0.00000 0.00186 0.00221 2.10757 A15 1.58921 -0.00008 0.00000 -0.00633 -0.00622 1.58299 A16 1.72480 -0.00028 0.00000 -0.01156 -0.01157 1.71324 A17 1.90136 0.00003 0.00000 -0.00022 -0.00017 1.90120 A18 2.02816 -0.00003 0.00000 -0.00094 -0.00122 2.02694 A19 1.37998 -0.00014 0.00000 0.02670 0.02723 1.40721 A20 2.35361 0.00001 0.00000 0.00114 0.00137 2.35498 A21 1.57892 -0.00004 0.00000 0.01954 0.01860 1.59752 A22 1.71356 -0.00005 0.00000 -0.03699 -0.03662 1.67694 A23 1.85539 -0.00033 0.00000 0.00200 0.00139 1.85678 A24 1.91825 -0.00044 0.00000 0.00215 0.00439 1.92264 A25 1.92023 0.00039 0.00000 0.00148 0.00046 1.92069 A26 1.90297 0.00048 0.00000 -0.00135 -0.00146 1.90151 A27 1.88793 -0.00001 0.00000 -0.00994 -0.00903 1.87890 A28 1.97491 -0.00009 0.00000 0.00524 0.00380 1.97871 A29 1.98477 0.00006 0.00000 -0.05726 -0.05753 1.92724 A30 1.92385 0.00008 0.00000 -0.00141 -0.00073 1.92312 A31 1.90197 -0.00019 0.00000 0.00093 0.00096 1.90294 A32 1.97294 0.00045 0.00000 0.00467 0.00342 1.97636 A33 1.85500 0.00058 0.00000 -0.00200 -0.00218 1.85283 A34 1.93986 -0.00044 0.00000 -0.00647 -0.00619 1.93367 A35 1.86511 -0.00048 0.00000 0.00419 0.00465 1.86976 A36 1.77850 -0.00043 0.00000 -0.01766 -0.01832 1.76018 A37 1.69154 -0.00015 0.00000 0.00130 0.00113 1.69267 A38 1.61501 0.00038 0.00000 0.01091 0.01144 1.62646 A39 2.03455 -0.00010 0.00000 -0.00579 -0.00539 2.02916 A40 2.05976 0.00024 0.00000 0.01131 0.01109 2.07085 A41 2.11084 -0.00007 0.00000 -0.00338 -0.00347 2.10737 A42 2.11223 -0.00002 0.00000 -0.00168 -0.00158 2.11064 A43 2.05629 0.00006 0.00000 0.00220 0.00195 2.05824 A44 2.10270 -0.00005 0.00000 -0.00120 -0.00106 2.10165 A45 2.09913 0.00011 0.00000 0.00118 0.00133 2.10046 A46 2.06567 -0.00021 0.00000 -0.00261 -0.00286 2.06281 A47 2.10386 0.00012 0.00000 0.00164 0.00177 2.10563 A48 1.72159 -0.00043 0.00000 0.01905 0.01831 1.73990 A49 1.60252 0.00001 0.00000 -0.00146 -0.00115 1.60137 A50 1.70205 0.00045 0.00000 -0.01105 -0.01060 1.69145 A51 2.10927 -0.00014 0.00000 -0.00682 -0.00694 2.10232 A52 2.01834 0.00010 0.00000 0.00055 0.00064 2.01898 A53 2.10026 0.00003 0.00000 0.00397 0.00399 2.10425 D1 3.10209 0.00047 0.00000 -0.00995 -0.00991 3.09218 D2 -0.02515 0.00048 0.00000 -0.01284 -0.01298 -0.03813 D3 0.04156 -0.00024 0.00000 0.00486 0.00502 0.04658 D4 -3.09112 -0.00045 0.00000 0.00678 0.00675 -3.08437 D5 1.55479 -0.00034 0.00000 0.03546 0.03461 1.58940 D6 2.63869 0.00019 0.00000 0.02232 0.02260 2.66129 D7 -0.00168 -0.00054 0.00000 0.01619 0.01626 0.01458 D8 -1.98853 -0.00040 0.00000 0.02199 0.02234 -1.96619 D9 -0.48471 0.00021 0.00000 0.01864 0.01870 -0.46601 D10 -3.12508 -0.00053 0.00000 0.01251 0.01236 -3.11272 D11 1.17126 -0.00039 0.00000 0.01831 0.01843 1.18969 D12 2.67699 0.00057 0.00000 -0.00178 -0.00168 2.67531 D13 0.02630 0.00040 0.00000 -0.01271 -0.01270 0.01360 D14 -1.80283 0.00066 0.00000 -0.00333 -0.00310 -1.80593 D15 0.07494 -0.00027 0.00000 -0.00939 -0.00938 0.06555 D16 -2.57575 -0.00045 0.00000 -0.02032 -0.02041 -2.59616 D17 1.87831 -0.00018 0.00000 -0.01093 -0.01081 1.86750 D18 -1.69773 -0.00018 0.00000 -0.00063 -0.00095 -1.69868 D19 1.93477 -0.00035 0.00000 -0.01156 -0.01197 1.92280 D20 0.10564 -0.00009 0.00000 -0.00217 -0.00237 0.10327 D21 0.83208 -0.00008 0.00000 -0.01473 -0.01416 0.81791 D22 -1.24630 0.00018 0.00000 -0.00451 -0.00426 -1.25056 D23 2.91476 0.00020 0.00000 -0.00309 -0.00287 2.91189 D24 2.92923 -0.00012 0.00000 -0.01158 -0.01123 2.91800 D25 0.85086 0.00014 0.00000 -0.00136 -0.00133 0.84953 D26 -1.27127 0.00016 0.00000 0.00005 0.00006 -1.27121 D27 -1.13162 -0.00020 0.00000 -0.01347 -0.01291 -1.14453 D28 3.07319 0.00006 0.00000 -0.00325 -0.00301 3.07018 D29 0.95106 0.00008 0.00000 -0.00183 -0.00162 0.94944 D30 -0.04277 -0.00012 0.00000 0.00530 0.00521 -0.03756 D31 3.08755 0.00015 0.00000 0.00285 0.00299 3.09054 D32 -1.41452 0.00004 0.00000 -0.02980 -0.03005 -1.44457 D33 -2.72440 -0.00031 0.00000 -0.00489 -0.00499 -2.72940 D34 0.40591 -0.00004 0.00000 -0.00734 -0.00721 0.39870 D35 2.18703 -0.00015 0.00000 -0.03999 -0.04025 2.14678 D36 1.87418 -0.00005 0.00000 0.00928 0.00897 1.88315 D37 -1.27869 0.00021 0.00000 0.00683 0.00676 -1.27194 D38 0.99537 -0.00008 0.00000 -0.00450 -0.00451 0.99087 D39 -1.12672 0.00012 0.00000 0.00026 0.00035 -1.12637 D40 3.04595 0.00003 0.00000 -0.00223 -0.00232 3.04363 D41 -3.05472 0.00004 0.00000 -0.00323 -0.00318 -3.05790 D42 1.10637 0.00024 0.00000 0.00153 0.00167 1.10805 D43 -1.00415 0.00015 0.00000 -0.00096 -0.00099 -1.00514 D44 -0.93881 0.00003 0.00000 -0.00389 -0.00333 -0.94214 D45 -3.06090 0.00022 0.00000 0.00087 0.00152 -3.05938 D46 1.11176 0.00014 0.00000 -0.00162 -0.00114 1.11062 D47 -2.06810 -0.00005 0.00000 0.07026 0.06884 -1.99926 D48 -0.16204 -0.00001 0.00000 0.06452 0.06408 -0.09796 D49 2.20355 -0.00002 0.00000 0.06401 0.06355 2.26709 D50 -2.58666 -0.00033 0.00000 -0.05691 -0.05560 -2.64227 D51 1.63950 -0.00049 0.00000 -0.05756 -0.05696 1.58253 D52 -0.54641 -0.00033 0.00000 -0.06678 -0.06526 -0.61167 D53 0.26868 -0.00106 0.00000 -0.10523 -0.10486 0.16382 D54 2.29808 -0.00043 0.00000 -0.10790 -0.10733 2.19075 D55 -1.91412 -0.00088 0.00000 -0.09911 -0.09868 -2.01281 D56 -1.75861 -0.00069 0.00000 -0.10807 -0.10816 -1.86677 D57 0.27080 -0.00006 0.00000 -0.11073 -0.11064 0.16016 D58 2.34177 -0.00051 0.00000 -0.10194 -0.10199 2.23979 D59 2.42290 -0.00095 0.00000 -0.09794 -0.09817 2.32473 D60 -1.83088 -0.00032 0.00000 -0.10060 -0.10065 -1.93153 D61 0.24010 -0.00077 0.00000 -0.09181 -0.09200 0.14810 D62 0.84790 0.00038 0.00000 0.07343 0.07465 0.92255 D63 2.54719 0.00009 0.00000 0.08197 0.08294 2.63014 D64 -0.94448 0.00007 0.00000 0.07586 0.07691 -0.86758 D65 2.86774 0.00019 0.00000 0.07102 0.07149 2.93923 D66 -1.71616 -0.00010 0.00000 0.07956 0.07979 -1.63637 D67 1.07535 -0.00012 0.00000 0.07345 0.07375 1.14910 D68 -1.30523 0.00074 0.00000 0.06576 0.06581 -1.23942 D69 0.39405 0.00045 0.00000 0.07430 0.07411 0.46816 D70 -3.09762 0.00042 0.00000 0.06819 0.06807 -3.02955 D71 0.98522 0.00083 0.00000 0.06836 0.06883 1.05405 D72 2.80151 0.00038 0.00000 0.05786 0.05810 2.85961 D73 -0.74960 0.00056 0.00000 0.06230 0.06277 -0.68683 D74 -1.18889 0.00072 0.00000 0.07172 0.07204 -1.11685 D75 0.62741 0.00027 0.00000 0.06122 0.06130 0.68871 D76 -2.92371 0.00045 0.00000 0.06566 0.06597 -2.85774 D77 3.07747 0.00054 0.00000 0.07507 0.07520 -3.13051 D78 -1.38942 0.00008 0.00000 0.06457 0.06447 -1.32495 D79 1.34265 0.00027 0.00000 0.06901 0.06914 1.41179 D80 1.76211 0.00007 0.00000 0.00644 0.00652 1.76863 D81 -1.21462 0.00016 0.00000 0.01123 0.01124 -1.20338 D82 -2.69000 -0.00017 0.00000 -0.00559 -0.00594 -2.69594 D83 0.61646 -0.00008 0.00000 -0.00079 -0.00122 0.61523 D84 0.02342 0.00002 0.00000 -0.00132 -0.00130 0.02212 D85 -2.95331 0.00010 0.00000 0.00348 0.00342 -2.94989 D86 3.01513 -0.00015 0.00000 -0.01930 -0.01921 2.99592 D87 0.05482 -0.00030 0.00000 -0.02070 -0.02089 0.03393 D88 0.03746 -0.00007 0.00000 -0.01448 -0.01446 0.02300 D89 -2.92285 -0.00022 0.00000 -0.01588 -0.01614 -2.93899 D90 1.18936 -0.00027 0.00000 0.00538 0.00521 1.19457 D91 -0.57670 0.00025 0.00000 -0.01507 -0.01449 -0.59119 D92 2.93128 0.00027 0.00000 -0.00786 -0.00734 2.92394 D93 -1.77044 -0.00042 0.00000 0.00402 0.00358 -1.76686 D94 2.74668 0.00010 0.00000 -0.01643 -0.01611 2.73056 D95 -0.02852 0.00012 0.00000 -0.00922 -0.00897 -0.03749 Item Value Threshold Converged? Maximum Force 0.001514 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.185078 0.001800 NO RMS Displacement 0.032145 0.001200 NO Predicted change in Energy=-6.938450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.446448 -1.349278 1.093121 2 6 0 -2.740098 0.019344 0.928849 3 8 0 -3.351909 0.550508 1.841433 4 6 0 -2.212786 0.474990 -0.387702 5 1 0 -2.687396 1.311954 -0.907299 6 6 0 -1.623766 -0.649207 -1.000561 7 1 0 -1.510814 -0.808631 -2.075063 8 6 0 -1.802551 -1.798840 -0.076579 9 8 0 -1.534835 -2.988919 -0.119400 10 6 0 0.621764 -0.290813 0.699522 11 1 0 0.097951 -1.159206 1.188883 12 1 0 1.708064 -0.374471 0.983064 13 6 0 0.070705 1.023987 1.235163 14 1 0 -0.604178 0.832806 2.111250 15 1 0 0.923653 1.647562 1.626588 16 6 0 -0.626347 1.835573 0.197638 17 1 0 -1.274589 2.646164 0.567009 18 6 0 -0.086761 1.883558 -1.088474 19 1 0 -0.280151 2.739262 -1.750748 20 6 0 0.528505 0.730924 -1.583422 21 1 0 0.844466 0.677807 -2.635468 22 6 0 0.531343 -0.409350 -0.782584 23 1 0 0.816797 -1.387899 -1.201743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409377 0.000000 3 O 2.233611 1.220351 0.000000 4 C 2.361226 1.489624 2.504466 0.000000 5 H 3.337947 2.246120 2.928636 1.093501 0.000000 6 C 2.355931 2.327183 3.535920 1.409383 2.232971 7 H 3.347402 3.349652 4.536059 2.233301 2.691635 8 C 1.408868 2.279402 3.405689 2.331392 3.339174 9 O 2.233757 3.406044 4.435558 3.539812 4.521802 10 C 3.269433 3.383919 4.219225 3.131003 4.012639 11 H 2.553285 3.084011 3.905187 3.239710 4.273028 12 H 4.268763 4.465891 5.214951 4.239534 5.073221 13 C 3.462459 3.000625 3.507996 2.854718 3.504310 14 H 3.031837 2.573315 2.775342 2.993395 3.698786 15 H 4.541280 4.069522 4.419290 3.907626 4.424126 16 C 3.775968 2.881198 3.432513 2.170391 2.396452 17 H 4.196856 3.029658 3.214217 2.550624 2.439206 18 C 4.558367 3.819043 4.585038 2.644831 2.668869 19 H 5.431077 4.541975 5.208657 3.274126 2.922917 20 C 4.510152 4.183494 5.178784 3.001654 3.337178 21 H 5.370434 5.097747 6.137460 3.800049 3.982807 22 C 3.642660 3.716869 4.783978 2.910022 3.652221 23 H 3.989569 4.378500 5.513298 3.648477 4.433426 6 7 8 9 10 6 C 0.000000 7 H 1.092121 0.000000 8 C 1.485719 2.249346 0.000000 9 O 2.501720 2.928967 1.220572 0.000000 10 C 2.839213 3.537562 2.958679 3.549836 0.000000 11 H 2.831620 3.655731 2.371168 2.779469 1.126038 12 H 3.887330 4.461144 3.933966 4.308963 1.125807 13 C 3.266385 4.100888 3.632920 4.529461 1.522917 14 H 3.594341 4.587103 3.626052 4.521892 2.181382 15 H 4.320463 5.065741 4.712818 5.530787 2.169766 16 C 2.933370 3.597119 3.829831 4.919512 2.516185 17 H 3.665879 4.355681 4.522279 5.682697 3.498506 18 C 2.963953 3.201433 4.186636 5.174656 2.902900 19 H 3.721533 3.769252 5.070987 6.086673 3.999829 20 C 2.622357 2.602069 3.755543 4.498663 2.502894 21 H 3.244388 2.840932 4.437160 5.043466 3.479939 22 C 2.179343 2.449557 2.806454 3.370917 1.489586 23 H 2.557828 2.552647 2.880252 3.043831 2.203735 11 12 13 14 15 11 H 0.000000 12 H 1.802952 0.000000 13 C 2.183853 2.167991 0.000000 14 H 2.304746 2.841968 1.122295 0.000000 15 H 2.958263 2.262309 1.126757 1.798053 0.000000 16 C 3.236646 3.309179 1.490306 2.160543 2.116541 17 H 4.092851 4.265391 2.210815 2.474348 2.636699 18 C 3.805113 3.551248 2.482528 3.407350 2.906577 19 H 4.897188 4.595874 3.461348 4.319097 3.747980 20 C 3.382846 3.033168 2.870521 3.865741 3.361627 21 H 4.307849 3.866117 3.962364 4.965272 4.371706 22 C 2.153322 2.122122 2.517528 3.347631 3.192007 23 H 2.506818 2.568029 3.508897 4.233984 4.150289 16 17 18 19 20 16 C 0.000000 17 H 1.101685 0.000000 18 C 1.395543 2.175575 0.000000 19 H 2.175480 2.523802 1.099198 0.000000 20 C 2.392930 3.397595 1.397173 2.171485 0.000000 21 H 3.395615 4.315169 2.171223 2.509400 1.099751 22 C 2.709385 3.797230 2.394379 3.392584 1.393404 23 H 3.798909 4.876068 3.395832 4.305596 2.172142 21 22 23 21 H 0.000000 22 C 2.170975 0.000000 23 H 2.514651 1.102150 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.070914 0.075627 0.298916 2 6 0 -1.378567 1.176426 -0.244444 3 8 0 -1.799738 2.280026 0.062049 4 6 0 -0.269441 0.676772 -1.104191 5 1 0 0.090102 1.282545 -1.940560 6 6 0 -0.333458 -0.730804 -1.072699 7 1 0 0.019754 -1.406789 -1.854372 8 6 0 -1.487853 -1.100144 -0.213444 9 8 0 -2.016930 -2.149894 0.115034 10 6 0 0.888577 -0.642295 1.488537 11 1 0 -0.186397 -0.848796 1.752637 12 1 0 1.507693 -1.049429 2.336110 13 6 0 1.123605 0.858524 1.380926 14 1 0 0.225312 1.418879 1.753239 15 1 0 1.976088 1.146459 2.059119 16 6 0 1.489182 1.299261 0.005020 17 1 0 1.402235 2.378107 -0.200509 18 6 0 2.345268 0.495997 -0.749581 19 1 0 2.964691 0.925933 -1.549397 20 6 0 2.241531 -0.889546 -0.602602 21 1 0 2.796141 -1.562464 -1.272707 22 6 0 1.264004 -1.389099 0.255571 23 1 0 1.007948 -2.461078 0.249899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208258 0.8725658 0.6712543 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0233421463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.004461 0.001068 -0.011205 Ang= -1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496642024683E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001489827 -0.000488653 0.000901215 2 6 0.001448963 0.001179451 0.000438052 3 8 0.000586663 0.000105109 0.000109437 4 6 -0.002069508 -0.000475054 -0.000981552 5 1 0.000250137 -0.000105314 0.000080606 6 6 0.000180585 0.001325112 -0.000189217 7 1 0.000106477 -0.000295478 -0.000015919 8 6 -0.000301982 -0.000863252 -0.000088782 9 8 0.000628031 0.000166732 0.000170872 10 6 -0.000232977 0.000580057 0.000118720 11 1 0.001203401 0.001082250 0.000105100 12 1 -0.000063033 -0.000209700 -0.000136524 13 6 -0.000678894 -0.000903069 0.000025228 14 1 -0.001637710 -0.000684121 -0.000731239 15 1 -0.000145245 0.000132346 -0.000081569 16 6 0.001856472 0.000118481 -0.000260091 17 1 0.000317656 0.000099016 0.000057784 18 6 -0.000971884 0.000382740 0.001410870 19 1 0.000111454 0.000084101 0.000048886 20 6 -0.000007094 -0.000558929 -0.000234986 21 1 0.000001704 0.000039070 0.000047628 22 6 0.000201695 -0.000717109 -0.000534328 23 1 0.000704913 0.000006211 -0.000260190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069508 RMS 0.000688652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001312082 RMS 0.000375040 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 --- -0.07163 0.00196 0.00304 0.01055 0.01224 Eigenvalues --- 0.01346 0.01629 0.01889 0.01991 0.02202 Eigenvalues --- 0.02545 0.02708 0.02923 0.03295 0.03556 Eigenvalues --- 0.03716 0.03895 0.03990 0.04692 0.04799 Eigenvalues --- 0.04882 0.05029 0.05330 0.05854 0.06792 Eigenvalues --- 0.07455 0.08135 0.08604 0.09349 0.10089 Eigenvalues --- 0.10548 0.10853 0.11002 0.11857 0.13188 Eigenvalues --- 0.14617 0.15530 0.16490 0.19408 0.22440 Eigenvalues --- 0.24314 0.29940 0.31396 0.32068 0.32578 Eigenvalues --- 0.33224 0.34002 0.34469 0.34754 0.34827 Eigenvalues --- 0.35546 0.36504 0.36849 0.37388 0.40285 Eigenvalues --- 0.42439 0.44852 0.49059 0.51210 0.54424 Eigenvalues --- 0.65087 1.17762 1.186111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.60070 0.38979 -0.17349 0.16342 -0.14980 D9 D16 R21 D91 D79 1 0.14331 -0.13971 -0.13919 0.13830 0.13664 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00820 0.01365 0.00121 -0.07163 2 R2 -0.00235 0.01321 -0.00132 0.00196 3 R3 0.00072 0.00049 -0.00008 0.00304 4 R4 0.00207 -0.02105 0.00004 0.01055 5 R5 0.01110 -0.02734 -0.00008 0.01224 6 R6 0.06274 -0.13582 0.00014 0.01346 7 R7 -0.23183 0.60070 0.00004 0.01629 8 R8 0.01131 -0.01228 0.00026 0.01889 9 R9 0.00032 0.00726 -0.00054 0.01991 10 R10 -0.19553 0.38979 0.00003 0.02202 11 R11 0.00067 0.00052 -0.00026 0.02545 12 R12 0.41165 0.07168 -0.00070 0.02708 13 R13 0.00639 -0.00374 0.00034 0.02923 14 R14 -0.00198 0.00189 0.00037 0.03295 15 R15 0.00887 0.00689 -0.00025 0.03556 16 R16 0.02202 -0.02217 -0.00044 0.03716 17 R17 -0.00088 -0.00197 0.00047 0.03895 18 R18 -0.00273 0.00590 0.00017 0.03990 19 R19 0.02206 -0.04203 -0.00006 0.04692 20 R20 0.00656 -0.00603 -0.00023 0.04799 21 R21 0.05300 -0.13919 -0.00013 0.04882 22 R22 -0.00243 0.00240 0.00025 0.05029 23 R23 -0.03349 0.10369 0.00036 0.05330 24 R24 -0.00252 0.00064 -0.00060 0.05854 25 R25 0.05279 -0.10965 0.00089 0.06792 26 R26 0.00649 -0.00138 -0.00055 0.07455 27 A1 0.00965 -0.01414 -0.00059 0.08135 28 A2 -0.00147 0.00393 0.00010 0.08604 29 A3 0.00500 -0.01593 -0.00061 0.09349 30 A4 -0.00354 0.01173 -0.00026 0.10089 31 A5 -0.03223 0.01762 -0.00044 0.10548 32 A6 -0.00842 0.03250 0.00019 0.10853 33 A7 0.06250 -0.07248 0.00013 0.11002 34 A8 -0.05121 0.03934 0.00072 0.11857 35 A9 0.10469 -0.07581 -0.00046 0.13188 36 A10 -0.00079 -0.01943 -0.00029 0.14617 37 A11 -0.05018 0.02409 -0.00013 0.15530 38 A12 -0.01274 0.01905 0.00049 0.16490 39 A13 0.00125 0.00269 -0.00046 0.19408 40 A14 -0.02239 -0.00165 0.00103 0.22440 41 A15 0.10162 -0.04927 0.00049 0.24314 42 A16 0.06988 -0.03938 -0.00045 0.29940 43 A17 0.00676 -0.02013 -0.00036 0.31396 44 A18 -0.00587 0.00712 0.00012 0.32068 45 A19 0.08463 -0.01652 0.00009 0.32578 46 A20 -0.00088 0.01290 0.00157 0.33224 47 A21 -0.05482 0.01915 0.00051 0.34002 48 A22 -0.01027 -0.00019 0.00042 0.34469 49 A23 -0.00486 -0.01069 -0.00044 0.34754 50 A24 0.02389 0.00053 0.00011 0.34827 51 A25 -0.00665 0.02418 0.00016 0.35546 52 A26 0.00081 -0.02053 0.00074 0.36504 53 A27 0.00796 -0.01648 0.00003 0.36849 54 A28 -0.02060 0.01999 0.00209 0.37388 55 A29 -0.10791 0.04043 -0.00036 0.40285 56 A30 0.00550 0.00726 -0.00175 0.42439 57 A31 0.00011 -0.01479 -0.00075 0.44852 58 A32 -0.01044 0.02554 0.00082 0.49059 59 A33 0.00449 0.00118 0.00088 0.51210 60 A34 -0.00356 0.01267 0.00070 0.54424 61 A35 0.00489 -0.03525 -0.00017 0.65087 62 A36 0.05766 -0.08211 0.00027 1.17762 63 A37 0.01468 -0.01452 -0.00010 1.18611 64 A38 0.07825 -0.09385 0.000001000.00000 65 A39 -0.00189 0.01881 0.000001000.00000 66 A40 -0.04526 0.05461 0.000001000.00000 67 A41 -0.01511 0.00481 0.000001000.00000 68 A42 -0.00684 0.01815 0.000001000.00000 69 A43 -0.01735 0.02455 0.000001000.00000 70 A44 0.02655 -0.03856 0.000001000.00000 71 A45 0.02638 -0.03471 0.000001000.00000 72 A46 -0.01774 0.02184 0.000001000.00000 73 A47 -0.00555 0.01598 0.000001000.00000 74 A48 0.08201 -0.04996 0.000001000.00000 75 A49 0.06335 -0.04594 0.000001000.00000 76 A50 0.01740 -0.01812 0.000001000.00000 77 A51 -0.04470 0.02381 0.000001000.00000 78 A52 -0.00291 0.01132 0.000001000.00000 79 A53 -0.01138 0.00605 0.000001000.00000 80 D1 0.00374 0.02817 0.000001000.00000 81 D2 0.00476 0.04842 0.000001000.00000 82 D3 -0.00458 -0.02805 0.000001000.00000 83 D4 -0.00474 -0.01901 0.000001000.00000 84 D5 -0.03507 -0.00976 0.000001000.00000 85 D6 -0.17834 0.11753 0.000001000.00000 86 D7 -0.00298 -0.05122 0.000001000.00000 87 D8 -0.02542 -0.01103 0.000001000.00000 88 D9 -0.17709 0.14331 0.000001000.00000 89 D10 -0.00174 -0.02544 0.000001000.00000 90 D11 -0.02418 0.01476 0.000001000.00000 91 D12 -0.18547 0.12072 0.000001000.00000 92 D13 -0.00020 0.03356 0.000001000.00000 93 D14 -0.07372 0.06911 0.000001000.00000 94 D15 -0.00508 -0.05255 0.000001000.00000 95 D16 0.18019 -0.13971 0.000001000.00000 96 D17 0.10666 -0.10415 0.000001000.00000 97 D18 -0.11847 0.04449 0.000001000.00000 98 D19 0.06680 -0.04267 0.000001000.00000 99 D20 -0.00673 -0.00712 0.000001000.00000 100 D21 0.03270 -0.01142 0.000001000.00000 101 D22 0.01645 -0.00698 0.000001000.00000 102 D23 0.01585 0.00686 0.000001000.00000 103 D24 0.02926 -0.01717 0.000001000.00000 104 D25 0.01302 -0.01273 0.000001000.00000 105 D26 0.01242 0.00110 0.000001000.00000 106 D27 0.01459 -0.00825 0.000001000.00000 107 D28 -0.00165 -0.00381 0.000001000.00000 108 D29 -0.00225 0.01003 0.000001000.00000 109 D30 0.00329 -0.00517 0.000001000.00000 110 D31 0.00347 -0.01676 0.000001000.00000 111 D32 -0.06719 0.00513 0.000001000.00000 112 D33 0.18629 -0.09493 0.000001000.00000 113 D34 0.18647 -0.10652 0.000001000.00000 114 D35 0.11581 -0.08463 0.000001000.00000 115 D36 0.02801 -0.01227 0.000001000.00000 116 D37 0.02819 -0.02386 0.000001000.00000 117 D38 -0.00569 0.00671 0.000001000.00000 118 D39 0.01479 -0.00066 0.000001000.00000 119 D40 0.01429 0.00253 0.000001000.00000 120 D41 -0.02022 0.01432 0.000001000.00000 121 D42 0.00026 0.00694 0.000001000.00000 122 D43 -0.00024 0.01014 0.000001000.00000 123 D44 -0.01809 0.00003 0.000001000.00000 124 D45 0.00240 -0.00734 0.000001000.00000 125 D46 0.00190 -0.00415 0.000001000.00000 126 D47 0.08857 -0.02051 0.000001000.00000 127 D48 0.10208 -0.04362 0.000001000.00000 128 D49 0.08986 -0.02711 0.000001000.00000 129 D50 -0.04557 -0.00884 0.000001000.00000 130 D51 -0.05636 0.02139 0.000001000.00000 131 D52 -0.04224 -0.02189 0.000001000.00000 132 D53 -0.06847 -0.02072 0.000001000.00000 133 D54 -0.05989 -0.02376 0.000001000.00000 134 D55 -0.06027 -0.06208 0.000001000.00000 135 D56 -0.07658 0.00377 0.000001000.00000 136 D57 -0.06799 0.00073 0.000001000.00000 137 D58 -0.06838 -0.03759 0.000001000.00000 138 D59 -0.07395 0.02603 0.000001000.00000 139 D60 -0.06537 0.02298 0.000001000.00000 140 D61 -0.06576 -0.01534 0.000001000.00000 141 D62 0.09062 -0.02160 0.000001000.00000 142 D63 0.20512 -0.10095 0.000001000.00000 143 D64 0.02799 0.02247 0.000001000.00000 144 D65 0.08578 -0.03072 0.000001000.00000 145 D66 0.20028 -0.11007 0.000001000.00000 146 D67 0.02315 0.01335 0.000001000.00000 147 D68 0.07941 -0.05538 0.000001000.00000 148 D69 0.19391 -0.13473 0.000001000.00000 149 D70 0.01678 -0.01131 0.000001000.00000 150 D71 0.01654 0.02062 0.000001000.00000 151 D72 0.06485 -0.03570 0.000001000.00000 152 D73 -0.09625 0.16342 0.000001000.00000 153 D74 0.01991 -0.01812 0.000001000.00000 154 D75 0.06822 -0.07444 0.000001000.00000 155 D76 -0.09288 0.12467 0.000001000.00000 156 D77 0.01365 -0.00616 0.000001000.00000 157 D78 0.06196 -0.06248 0.000001000.00000 158 D79 -0.09914 0.13664 0.000001000.00000 159 D80 0.06233 -0.01133 0.000001000.00000 160 D81 0.04408 -0.03502 0.000001000.00000 161 D82 0.16534 -0.14980 0.000001000.00000 162 D83 0.14709 -0.17349 0.000001000.00000 163 D84 -0.00051 0.06257 0.000001000.00000 164 D85 -0.01876 0.03888 0.000001000.00000 165 D86 -0.00343 0.04806 0.000001000.00000 166 D87 -0.02200 0.02690 0.000001000.00000 167 D88 -0.01823 0.01880 0.000001000.00000 168 D89 -0.03680 -0.00236 0.000001000.00000 169 D90 -0.02974 0.05564 0.000001000.00000 170 D91 -0.15719 0.13830 0.000001000.00000 171 D92 0.02736 0.00752 0.000001000.00000 172 D93 -0.05179 0.03983 0.000001000.00000 173 D94 -0.17923 0.12250 0.000001000.00000 174 D95 0.00531 -0.00828 0.000001000.00000 RFO step: Lambda0=2.045404774D-05 Lambda=-7.82852913D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03388550 RMS(Int)= 0.00101506 Iteration 2 RMS(Cart)= 0.00114628 RMS(Int)= 0.00034467 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00034467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66334 0.00050 0.00000 0.00215 0.00164 2.66498 R2 2.66237 0.00116 0.00000 0.00234 0.00223 2.66461 R3 2.30613 -0.00017 0.00000 0.00042 0.00042 2.30655 R4 2.81498 -0.00017 0.00000 -0.00411 -0.00432 2.81066 R5 2.06642 -0.00023 0.00000 -0.00200 -0.00200 2.06442 R6 2.66335 -0.00014 0.00000 0.00764 0.00778 2.67113 R7 4.10144 -0.00014 0.00000 0.00527 0.00504 4.10649 R8 2.06381 0.00007 0.00000 0.00117 0.00117 2.06498 R9 2.80760 0.00091 0.00000 0.00538 0.00536 2.81296 R10 4.11836 0.00074 0.00000 -0.05284 -0.05265 4.06571 R11 2.30655 -0.00003 0.00000 0.00006 0.00006 2.30661 R12 4.48086 -0.00029 0.00000 0.08637 0.08634 4.56720 R13 2.12790 -0.00131 0.00000 -0.00078 -0.00037 2.12753 R14 2.12747 -0.00008 0.00000 -0.00076 -0.00076 2.12671 R15 2.87790 -0.00071 0.00000 -0.00219 -0.00202 2.87588 R16 2.81491 0.00037 0.00000 0.00352 0.00338 2.81829 R17 2.12083 0.00053 0.00000 0.00306 0.00306 2.12389 R18 2.12926 -0.00007 0.00000 -0.00089 -0.00089 2.12837 R19 2.81627 -0.00110 0.00000 -0.00391 -0.00363 2.81264 R20 2.08188 -0.00009 0.00000 0.00045 0.00045 2.08234 R21 2.63719 -0.00109 0.00000 0.00145 0.00147 2.63867 R22 2.07718 0.00002 0.00000 0.00035 0.00035 2.07753 R23 2.64027 0.00086 0.00000 -0.00577 -0.00569 2.63459 R24 2.07823 -0.00005 0.00000 -0.00049 -0.00049 2.07774 R25 2.63315 -0.00008 0.00000 0.00753 0.00758 2.64073 R26 2.08276 0.00028 0.00000 0.00028 0.00028 2.08304 A1 1.88422 -0.00042 0.00000 0.00008 0.00020 1.88442 A2 2.02635 -0.00009 0.00000 -0.00135 -0.00133 2.02502 A3 1.90318 0.00027 0.00000 0.00141 0.00138 1.90456 A4 2.35358 -0.00018 0.00000 -0.00006 -0.00005 2.35353 A5 2.09490 0.00000 0.00000 0.00690 0.00663 2.10154 A6 1.86322 0.00037 0.00000 0.00183 0.00195 1.86517 A7 1.78456 -0.00098 0.00000 -0.00655 -0.00681 1.77775 A8 2.19603 0.00001 0.00000 0.00247 0.00243 2.19846 A9 1.53637 0.00019 0.00000 -0.00385 -0.00352 1.53286 A10 1.88791 -0.00004 0.00000 -0.01025 -0.01050 1.87741 A11 2.19875 0.00005 0.00000 -0.00025 -0.00035 2.19840 A12 1.87181 -0.00015 0.00000 -0.00342 -0.00368 1.86813 A13 1.85667 0.00008 0.00000 0.01101 0.01086 1.86754 A14 2.10757 0.00011 0.00000 -0.00649 -0.00634 2.10123 A15 1.58299 0.00004 0.00000 0.00772 0.00784 1.59084 A16 1.71324 -0.00014 0.00000 0.00130 0.00126 1.71450 A17 1.90120 -0.00007 0.00000 0.00041 0.00044 1.90163 A18 2.02694 0.00011 0.00000 0.00156 0.00141 2.02836 A19 1.40721 -0.00028 0.00000 0.03503 0.03526 1.44247 A20 2.35498 -0.00004 0.00000 -0.00199 -0.00187 2.35310 A21 1.59752 -0.00013 0.00000 0.00787 0.00703 1.60455 A22 1.67694 0.00001 0.00000 -0.03133 -0.03094 1.64599 A23 1.85678 -0.00033 0.00000 0.00019 -0.00028 1.85649 A24 1.92264 -0.00042 0.00000 -0.01072 -0.00926 1.91337 A25 1.92069 0.00047 0.00000 -0.00002 -0.00020 1.92049 A26 1.90151 0.00034 0.00000 0.00882 0.00909 1.91060 A27 1.87890 0.00003 0.00000 -0.00131 -0.00073 1.87817 A28 1.97871 -0.00008 0.00000 0.00325 0.00162 1.98032 A29 1.92724 0.00023 0.00000 -0.04634 -0.04645 1.88079 A30 1.92312 0.00004 0.00000 -0.00295 -0.00230 1.92082 A31 1.90294 -0.00024 0.00000 0.00470 0.00502 1.90795 A32 1.97636 0.00056 0.00000 0.00242 0.00072 1.97708 A33 1.85283 0.00058 0.00000 0.00097 0.00073 1.85356 A34 1.93367 -0.00042 0.00000 -0.00853 -0.00808 1.92559 A35 1.86976 -0.00053 0.00000 0.00378 0.00433 1.87409 A36 1.76018 -0.00048 0.00000 -0.02375 -0.02409 1.73609 A37 1.69267 -0.00009 0.00000 0.00906 0.00895 1.70162 A38 1.62646 0.00041 0.00000 0.00246 0.00289 1.62934 A39 2.02916 0.00000 0.00000 -0.00570 -0.00530 2.02386 A40 2.07085 0.00015 0.00000 0.01713 0.01671 2.08756 A41 2.10737 -0.00010 0.00000 -0.00658 -0.00660 2.10078 A42 2.11064 -0.00010 0.00000 -0.00290 -0.00275 2.10789 A43 2.05824 0.00014 0.00000 0.00093 0.00060 2.05885 A44 2.10165 -0.00003 0.00000 0.00193 0.00211 2.10375 A45 2.10046 0.00008 0.00000 0.00394 0.00411 2.10457 A46 2.06281 -0.00021 0.00000 -0.00346 -0.00373 2.05908 A47 2.10563 0.00016 0.00000 -0.00004 0.00009 2.10572 A48 1.73990 -0.00054 0.00000 0.02290 0.02245 1.76235 A49 1.60137 0.00017 0.00000 0.00677 0.00713 1.60849 A50 1.69145 0.00045 0.00000 0.00263 0.00283 1.69428 A51 2.10232 -0.00026 0.00000 -0.01011 -0.01061 2.09172 A52 2.01898 0.00010 0.00000 0.00163 0.00156 2.02055 A53 2.10425 0.00013 0.00000 -0.00320 -0.00325 2.10100 D1 3.09218 0.00043 0.00000 0.00605 0.00615 3.09833 D2 -0.03813 0.00056 0.00000 0.00605 0.00596 -0.03218 D3 0.04658 -0.00021 0.00000 -0.00633 -0.00625 0.04033 D4 -3.08437 -0.00058 0.00000 -0.00424 -0.00433 -3.08870 D5 1.58940 -0.00043 0.00000 0.01421 0.01339 1.60279 D6 2.66129 -0.00002 0.00000 0.01665 0.01693 2.67823 D7 0.01458 -0.00071 0.00000 -0.00345 -0.00337 0.01122 D8 -1.96619 -0.00038 0.00000 0.01000 0.01040 -1.95580 D9 -0.46601 0.00015 0.00000 0.01664 0.01670 -0.44931 D10 -3.11272 -0.00054 0.00000 -0.00345 -0.00360 -3.11632 D11 1.18969 -0.00022 0.00000 0.01000 0.01016 1.19985 D12 2.67531 0.00061 0.00000 -0.02402 -0.02392 2.65139 D13 0.01360 0.00058 0.00000 -0.00045 -0.00049 0.01312 D14 -1.80593 0.00076 0.00000 -0.00494 -0.00476 -1.81069 D15 0.06555 -0.00014 0.00000 -0.04722 -0.04721 0.01834 D16 -2.59616 -0.00017 0.00000 -0.02365 -0.02377 -2.61993 D17 1.86750 0.00001 0.00000 -0.02815 -0.02805 1.83945 D18 -1.69868 -0.00036 0.00000 -0.03510 -0.03532 -1.73400 D19 1.92280 -0.00039 0.00000 -0.01154 -0.01188 1.91091 D20 0.10327 -0.00021 0.00000 -0.01603 -0.01616 0.08711 D21 0.81791 -0.00003 0.00000 -0.00548 -0.00498 0.81293 D22 -1.25056 0.00011 0.00000 0.00369 0.00392 -1.24664 D23 2.91189 0.00014 0.00000 0.00868 0.00881 2.92070 D24 2.91800 -0.00008 0.00000 0.00014 0.00046 2.91846 D25 0.84953 0.00007 0.00000 0.00932 0.00936 0.85889 D26 -1.27121 0.00010 0.00000 0.01431 0.01425 -1.25696 D27 -1.14453 0.00000 0.00000 -0.00081 -0.00036 -1.14490 D28 3.07018 0.00014 0.00000 0.00837 0.00853 3.07871 D29 0.94944 0.00018 0.00000 0.01336 0.01343 0.96287 D30 -0.03756 -0.00025 0.00000 0.00422 0.00420 -0.03336 D31 3.09054 0.00022 0.00000 0.00161 0.00181 3.09234 D32 -1.44457 0.00008 0.00000 -0.03551 -0.03549 -1.48005 D33 -2.72940 -0.00027 0.00000 0.02430 0.02414 -2.70525 D34 0.39870 0.00020 0.00000 0.02170 0.02175 0.42045 D35 2.14678 0.00006 0.00000 -0.01543 -0.01554 2.13124 D36 1.88315 -0.00026 0.00000 0.01570 0.01543 1.89858 D37 -1.27194 0.00021 0.00000 0.01310 0.01304 -1.25890 D38 0.99087 0.00002 0.00000 0.00630 0.00613 0.99700 D39 -1.12637 0.00032 0.00000 0.01198 0.01200 -1.11437 D40 3.04363 0.00011 0.00000 0.01385 0.01380 3.05744 D41 -3.05790 0.00011 0.00000 0.01169 0.01163 -3.04627 D42 1.10805 0.00041 0.00000 0.01736 0.01750 1.12554 D43 -1.00514 0.00020 0.00000 0.01923 0.01930 -0.98584 D44 -0.94214 0.00021 0.00000 0.00658 0.00671 -0.93543 D45 -3.05938 0.00051 0.00000 0.01226 0.01258 -3.04680 D46 1.11062 0.00031 0.00000 0.01413 0.01439 1.12501 D47 -1.99926 0.00000 0.00000 0.05670 0.05558 -1.94368 D48 -0.09796 -0.00003 0.00000 0.05482 0.05435 -0.04361 D49 2.26709 -0.00010 0.00000 0.04962 0.04940 2.31649 D50 -2.64227 -0.00036 0.00000 -0.03760 -0.03711 -2.67937 D51 1.58253 -0.00034 0.00000 -0.04254 -0.04286 1.53967 D52 -0.61167 -0.00027 0.00000 -0.03905 -0.03823 -0.64989 D53 0.16382 -0.00091 0.00000 -0.11137 -0.11123 0.05259 D54 2.19075 -0.00033 0.00000 -0.10915 -0.10875 2.08200 D55 -2.01281 -0.00080 0.00000 -0.09963 -0.09936 -2.11217 D56 -1.86677 -0.00047 0.00000 -0.11066 -0.11087 -1.97764 D57 0.16016 0.00012 0.00000 -0.10844 -0.10839 0.05177 D58 2.23979 -0.00036 0.00000 -0.09893 -0.09900 2.14079 D59 2.32473 -0.00068 0.00000 -0.11723 -0.11737 2.20736 D60 -1.93153 -0.00010 0.00000 -0.11501 -0.11490 -2.04642 D61 0.14810 -0.00057 0.00000 -0.10549 -0.10550 0.04260 D62 0.92255 0.00014 0.00000 0.05130 0.05199 0.97455 D63 2.63014 -0.00006 0.00000 0.07091 0.07138 2.70151 D64 -0.86758 -0.00011 0.00000 0.03567 0.03623 -0.83135 D65 2.93923 0.00001 0.00000 0.05079 0.05115 2.99038 D66 -1.63637 -0.00019 0.00000 0.07040 0.07053 -1.56584 D67 1.14910 -0.00024 0.00000 0.03516 0.03538 1.18448 D68 -1.23942 0.00040 0.00000 0.06300 0.06310 -1.17632 D69 0.46816 0.00020 0.00000 0.08261 0.08248 0.55064 D70 -3.02955 0.00015 0.00000 0.04737 0.04733 -2.98222 D71 1.05405 0.00074 0.00000 0.06773 0.06782 1.12188 D72 2.85961 0.00037 0.00000 0.06329 0.06340 2.92301 D73 -0.68683 0.00049 0.00000 0.07385 0.07415 -0.61268 D74 -1.11685 0.00059 0.00000 0.07646 0.07657 -1.04028 D75 0.68871 0.00023 0.00000 0.07202 0.07215 0.76085 D76 -2.85774 0.00035 0.00000 0.08258 0.08290 -2.77483 D77 -3.13051 0.00043 0.00000 0.07761 0.07748 -3.05303 D78 -1.32495 0.00006 0.00000 0.07317 0.07306 -1.25190 D79 1.41179 0.00018 0.00000 0.08373 0.08382 1.49560 D80 1.76863 0.00014 0.00000 0.01577 0.01587 1.78449 D81 -1.20338 0.00009 0.00000 0.01591 0.01592 -1.18747 D82 -2.69594 -0.00015 0.00000 -0.00692 -0.00718 -2.70312 D83 0.61523 -0.00019 0.00000 -0.00679 -0.00713 0.60810 D84 0.02212 0.00000 0.00000 0.00469 0.00470 0.02682 D85 -2.94989 -0.00004 0.00000 0.00482 0.00475 -2.94514 D86 2.99592 0.00000 0.00000 -0.01561 -0.01549 2.98043 D87 0.03393 -0.00020 0.00000 -0.01835 -0.01843 0.01550 D88 0.02300 -0.00004 0.00000 -0.01499 -0.01495 0.00805 D89 -2.93899 -0.00024 0.00000 -0.01773 -0.01789 -2.95688 D90 1.19457 -0.00023 0.00000 0.01271 0.01264 1.20721 D91 -0.59119 0.00034 0.00000 -0.01661 -0.01610 -0.60729 D92 2.92394 0.00041 0.00000 0.01947 0.01981 2.94375 D93 -1.76686 -0.00042 0.00000 0.00953 0.00926 -1.75760 D94 2.73056 0.00015 0.00000 -0.01979 -0.01948 2.71109 D95 -0.03749 0.00021 0.00000 0.01629 0.01643 -0.02106 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.160843 0.001800 NO RMS Displacement 0.034037 0.001200 NO Predicted change in Energy=-4.712601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.448850 -1.326219 1.108075 2 6 0 -2.742217 0.041166 0.926446 3 8 0 -3.356273 0.582054 1.832082 4 6 0 -2.213078 0.482113 -0.391793 5 1 0 -2.671893 1.321740 -0.919004 6 6 0 -1.615698 -0.649056 -0.993104 7 1 0 -1.517931 -0.828616 -2.066549 8 6 0 -1.794383 -1.788571 -0.052159 9 8 0 -1.520709 -2.977793 -0.079196 10 6 0 0.648286 -0.285830 0.685366 11 1 0 0.183065 -1.175497 1.194856 12 1 0 1.745961 -0.317413 0.931650 13 6 0 0.041015 0.995348 1.238389 14 1 0 -0.685991 0.753610 2.060706 15 1 0 0.852034 1.619077 1.709270 16 6 0 -0.615498 1.832260 0.197302 17 1 0 -1.250366 2.653114 0.567948 18 6 0 -0.074025 1.884169 -1.088710 19 1 0 -0.251376 2.752627 -1.739068 20 6 0 0.516929 0.727989 -1.596360 21 1 0 0.820327 0.671868 -2.651670 22 6 0 0.513881 -0.416260 -0.794200 23 1 0 0.797408 -1.394056 -1.216799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410247 0.000000 3 O 2.233631 1.220574 0.000000 4 C 2.361199 1.487339 2.502499 0.000000 5 H 3.342228 2.247332 2.929844 1.092445 0.000000 6 C 2.359586 2.330263 3.539337 1.413500 2.237202 7 H 3.345513 3.348644 4.535285 2.237420 2.696760 8 C 1.410049 2.281226 3.407304 2.333808 3.345964 9 O 2.235790 3.408448 4.437881 3.542322 4.529513 10 C 3.294442 3.414756 4.254959 3.152366 4.022670 11 H 2.637656 3.179558 4.002744 3.317624 4.342278 12 H 4.318015 4.502482 5.258575 4.250262 5.062526 13 C 3.406771 2.958742 3.473449 2.828752 3.481487 14 H 2.888057 2.454015 2.685537 2.901802 3.625639 15 H 4.464532 4.002656 4.335937 3.886137 4.406165 16 C 3.763865 2.874474 3.427443 2.173060 2.394897 17 H 4.190847 3.029259 3.212813 2.561476 2.450372 18 C 4.557659 3.817953 4.582541 2.650849 2.663465 19 H 5.438024 4.545467 5.206235 3.289173 2.928967 20 C 4.508835 4.178314 5.174670 2.994057 3.313599 21 H 5.368013 5.088459 6.128302 3.787426 3.952222 22 C 3.636545 3.711070 4.782477 2.899192 3.631167 23 H 3.993475 4.379762 5.518492 3.641932 4.415912 6 7 8 9 10 6 C 0.000000 7 H 1.092741 0.000000 8 C 1.488557 2.248490 0.000000 9 O 2.503452 2.927207 1.220606 0.000000 10 C 2.841623 3.544030 2.961217 3.540588 0.000000 11 H 2.880947 3.694655 2.416859 2.788248 1.125840 12 H 3.887854 4.461335 3.958058 4.332501 1.125408 13 C 3.229291 4.084087 3.575528 4.467758 1.521851 14 H 3.486773 4.497755 3.486462 4.381702 2.179975 15 H 4.305456 5.085739 4.660281 5.473549 2.172226 16 C 2.928206 3.608277 3.816073 4.902292 2.514292 17 H 3.670787 4.374313 4.517638 5.674416 3.500865 18 C 2.967006 3.224940 4.186059 5.172107 2.894473 19 H 3.740225 3.812703 5.084192 6.099516 3.989924 20 C 2.609266 2.604755 3.749639 4.492948 2.500272 21 H 3.229535 2.839237 4.432598 5.041637 3.476003 22 C 2.151480 2.432523 2.786028 3.348469 1.491373 23 H 2.535379 2.530334 2.868696 3.029198 2.206498 11 12 13 14 15 11 H 0.000000 12 H 1.802284 0.000000 13 C 2.175923 2.173538 0.000000 14 H 2.286134 2.887256 1.123913 0.000000 15 H 2.919210 2.270197 1.126285 1.799461 0.000000 16 C 3.267938 3.276713 1.488386 2.154235 2.117816 17 H 4.135940 4.234889 2.205753 2.480919 2.606133 18 C 3.826529 3.498737 2.493717 3.401689 2.959147 19 H 4.922073 4.532905 3.469693 4.315466 3.793874 20 C 3.394939 2.999036 2.886829 3.849910 3.439989 21 H 4.314467 3.830882 3.980518 4.947946 4.462736 22 C 2.154582 2.122816 2.519456 3.310405 3.244119 23 H 2.498252 2.583553 3.508465 4.189867 4.200457 16 17 18 19 20 16 C 0.000000 17 H 1.101924 0.000000 18 C 1.396322 2.172457 0.000000 19 H 2.174670 2.515991 1.099381 0.000000 20 C 2.391450 3.393180 1.394162 2.170211 0.000000 21 H 3.394811 4.310342 2.170802 2.512159 1.099490 22 C 2.704517 3.793293 2.392559 3.394147 1.397417 23 H 3.795405 4.874247 3.394489 4.309024 2.173892 21 22 23 21 H 0.000000 22 C 2.174425 0.000000 23 H 2.515437 1.102299 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.069818 0.055413 0.289695 2 6 0 -1.387947 1.166401 -0.248407 3 8 0 -1.824427 2.263647 0.060362 4 6 0 -0.270820 0.684796 -1.104128 5 1 0 0.099242 1.299367 -1.928017 6 6 0 -0.311989 -0.727817 -1.075676 7 1 0 0.035629 -1.395961 -1.867402 8 6 0 -1.465539 -1.113295 -0.217462 9 8 0 -1.978783 -2.171273 0.109863 10 6 0 0.913773 -0.664000 1.487184 11 1 0 -0.137541 -0.925998 1.793147 12 1 0 1.587028 -1.051874 2.301324 13 6 0 1.055818 0.848016 1.388908 14 1 0 0.096659 1.346089 1.697319 15 1 0 1.839750 1.196794 2.118512 16 6 0 1.468570 1.313391 0.036741 17 1 0 1.378829 2.395827 -0.149041 18 6 0 2.348088 0.537656 -0.721149 19 1 0 2.980136 0.997250 -1.494406 20 6 0 2.253536 -0.849292 -0.615685 21 1 0 2.815424 -1.501896 -1.299256 22 6 0 1.272053 -1.377233 0.227371 23 1 0 1.035810 -2.453626 0.202278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208818 0.8772409 0.6734357 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3692981288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.004788 0.002620 -0.006893 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501596271788E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000126848 -0.000407733 -0.000542128 2 6 0.000153259 -0.000123982 -0.000217431 3 8 0.000488904 0.000077418 0.000262831 4 6 0.002212986 0.001006259 -0.000733207 5 1 -0.000943121 -0.000545759 -0.000401543 6 6 0.001892855 0.000426920 0.001972861 7 1 -0.000569891 -0.000005729 0.000010179 8 6 -0.001530287 0.000632933 0.000186085 9 8 0.000571204 0.000683224 0.000442760 10 6 -0.001309313 -0.001084982 -0.000421955 11 1 0.000792888 0.000375255 -0.000471166 12 1 -0.000048891 0.000310628 -0.000149894 13 6 0.000578976 -0.000173215 0.000351801 14 1 -0.000367367 -0.000135884 -0.000257537 15 1 0.000131364 -0.000105467 -0.000118081 16 6 -0.002111759 -0.000717286 -0.000124992 17 1 0.000067975 0.000234695 0.000101616 18 6 -0.000157263 0.000209913 0.000197835 19 1 0.000206869 0.000104211 0.000118341 20 6 0.000353283 -0.000173988 0.000027308 21 1 0.000229678 0.000092074 0.000062223 22 6 -0.001187710 -0.000613462 -0.000258774 23 1 0.000672210 -0.000066040 -0.000037130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212986 RMS 0.000692842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001479762 RMS 0.000272993 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 --- -0.07198 0.00185 0.00345 0.01058 0.01224 Eigenvalues --- 0.01348 0.01630 0.01888 0.01986 0.02202 Eigenvalues --- 0.02539 0.02704 0.02921 0.03294 0.03555 Eigenvalues --- 0.03712 0.03893 0.03989 0.04689 0.04802 Eigenvalues --- 0.04881 0.05029 0.05331 0.05850 0.06786 Eigenvalues --- 0.07441 0.08134 0.08600 0.09343 0.10076 Eigenvalues --- 0.10540 0.10851 0.11002 0.11827 0.13119 Eigenvalues --- 0.14614 0.15508 0.16440 0.19407 0.22418 Eigenvalues --- 0.24294 0.29903 0.31388 0.32067 0.32577 Eigenvalues --- 0.33210 0.33986 0.34466 0.34751 0.34825 Eigenvalues --- 0.35546 0.36503 0.36848 0.37353 0.40182 Eigenvalues --- 0.42407 0.44796 0.49034 0.51173 0.54400 Eigenvalues --- 0.65082 1.17760 1.186111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.59871 0.39397 -0.17320 0.15645 -0.15004 D9 D69 R21 D91 D16 1 0.14209 -0.14128 -0.13920 0.13807 -0.13763 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00886 0.01365 -0.00158 -0.07198 2 R2 -0.00238 0.01304 -0.00051 0.00185 3 R3 0.00058 0.00045 0.00005 0.00345 4 R4 0.00281 -0.02028 -0.00017 0.01058 5 R5 0.01222 -0.02720 -0.00001 0.01224 6 R6 0.06522 -0.13546 -0.00014 0.01348 7 R7 -0.25530 0.59871 -0.00032 0.01630 8 R8 0.01216 -0.01233 0.00039 0.01888 9 R9 0.00101 0.00781 -0.00046 0.01986 10 R10 -0.21572 0.39397 0.00006 0.02202 11 R11 0.00056 0.00053 -0.00033 0.02539 12 R12 0.38003 0.06409 -0.00029 0.02704 13 R13 0.00716 -0.00447 0.00041 0.02921 14 R14 -0.00217 0.00192 0.00025 0.03294 15 R15 0.00895 0.00673 -0.00006 0.03555 16 R16 0.02253 -0.02201 0.00008 0.03712 17 R17 -0.00125 -0.00214 0.00020 0.03893 18 R18 -0.00291 0.00597 0.00030 0.03989 19 R19 0.02501 -0.04322 0.00039 0.04689 20 R20 0.00706 -0.00609 0.00027 0.04802 21 R21 0.05618 -0.13920 -0.00004 0.04881 22 R22 -0.00268 0.00237 -0.00038 0.05029 23 R23 -0.03355 0.10397 -0.00012 0.05331 24 R24 -0.00270 0.00067 -0.00072 0.05850 25 R25 0.05455 -0.10981 0.00044 0.06786 26 R26 0.00698 -0.00145 -0.00037 0.07441 27 A1 0.01042 -0.01423 -0.00006 0.08134 28 A2 -0.00083 0.00370 0.00008 0.08600 29 A3 0.00446 -0.01522 -0.00051 0.09343 30 A4 -0.00363 0.01125 -0.00092 0.10076 31 A5 -0.03178 0.01540 -0.00029 0.10540 32 A6 -0.00788 0.03127 0.00012 0.10851 33 A7 0.06378 -0.07031 0.00010 0.11002 34 A8 -0.05214 0.03774 0.00064 0.11827 35 A9 0.10794 -0.07519 0.00012 0.13119 36 A10 0.00150 -0.01935 0.00001 0.14614 37 A11 -0.05452 0.02505 -0.00011 0.15508 38 A12 -0.01409 0.01989 0.00065 0.16440 39 A13 0.00190 0.00217 -0.00040 0.19407 40 A14 -0.02332 -0.00046 0.00055 0.22418 41 A15 0.10367 -0.05047 -0.00022 0.24294 42 A16 0.07309 -0.03990 -0.00087 0.29903 43 A17 0.00733 -0.02062 0.00010 0.31388 44 A18 -0.00586 0.00717 -0.00007 0.32067 45 A19 0.08524 -0.02118 -0.00047 0.32577 46 A20 -0.00145 0.01332 0.00035 0.33210 47 A21 -0.06186 0.02036 0.00020 0.33986 48 A22 -0.00511 0.00297 0.00025 0.34466 49 A23 -0.00471 -0.01041 0.00017 0.34751 50 A24 0.02569 0.00140 0.00018 0.34825 51 A25 -0.00734 0.02292 -0.00026 0.35546 52 A26 0.00047 -0.02145 0.00011 0.36503 53 A27 0.00957 -0.01622 0.00009 0.36848 54 A28 -0.02301 0.02107 0.00057 0.37353 55 A29 -0.09991 0.04418 -0.00083 0.40182 56 A30 0.00615 0.00787 -0.00001 0.42407 57 A31 -0.00023 -0.01399 0.00036 0.44796 58 A32 -0.01183 0.02355 0.00011 0.49034 59 A33 0.00490 0.00075 0.00123 0.51173 60 A34 -0.00359 0.01445 -0.00077 0.54400 61 A35 0.00566 -0.03553 -0.00043 0.65082 62 A36 0.05856 -0.07890 -0.00049 1.17760 63 A37 0.02033 -0.01562 -0.00052 1.18611 64 A38 0.07861 -0.09239 0.000001000.00000 65 A39 -0.00100 0.01854 0.000001000.00000 66 A40 -0.04682 0.05096 0.000001000.00000 67 A41 -0.01546 0.00522 0.000001000.00000 68 A42 -0.00680 0.01829 0.000001000.00000 69 A43 -0.01731 0.02419 0.000001000.00000 70 A44 0.02726 -0.03841 0.000001000.00000 71 A45 0.02774 -0.03509 0.000001000.00000 72 A46 -0.01841 0.02219 0.000001000.00000 73 A47 -0.00554 0.01593 0.000001000.00000 74 A48 0.07728 -0.05136 0.000001000.00000 75 A49 0.06630 -0.04709 0.000001000.00000 76 A50 0.02437 -0.01900 0.000001000.00000 77 A51 -0.04802 0.02680 0.000001000.00000 78 A52 -0.00553 0.01232 0.000001000.00000 79 A53 -0.01320 0.00740 0.000001000.00000 80 D1 0.00435 0.02782 0.000001000.00000 81 D2 0.00503 0.04827 0.000001000.00000 82 D3 -0.00528 -0.02765 0.000001000.00000 83 D4 -0.00607 -0.01843 0.000001000.00000 84 D5 -0.04279 -0.01053 0.000001000.00000 85 D6 -0.18673 0.11603 0.000001000.00000 86 D7 -0.00266 -0.05141 0.000001000.00000 87 D8 -0.02809 -0.01186 0.000001000.00000 88 D9 -0.18590 0.14209 0.000001000.00000 89 D10 -0.00184 -0.02535 0.000001000.00000 90 D11 -0.02727 0.01420 0.000001000.00000 91 D12 -0.19029 0.12266 0.000001000.00000 92 D13 -0.00092 0.03383 0.000001000.00000 93 D14 -0.07782 0.06972 0.000001000.00000 94 D15 -0.00126 -0.04880 0.000001000.00000 95 D16 0.18811 -0.13763 0.000001000.00000 96 D17 0.11121 -0.10174 0.000001000.00000 97 D18 -0.12085 0.04842 0.000001000.00000 98 D19 0.06852 -0.04041 0.000001000.00000 99 D20 -0.00838 -0.00452 0.000001000.00000 100 D21 0.03701 -0.01098 0.000001000.00000 101 D22 0.01886 -0.00748 0.000001000.00000 102 D23 0.01672 0.00701 0.000001000.00000 103 D24 0.03347 -0.01749 0.000001000.00000 104 D25 0.01532 -0.01399 0.000001000.00000 105 D26 0.01317 0.00050 0.000001000.00000 106 D27 0.01794 -0.00868 0.000001000.00000 107 D28 -0.00021 -0.00518 0.000001000.00000 108 D29 -0.00236 0.00931 0.000001000.00000 109 D30 0.00418 -0.00548 0.000001000.00000 110 D31 0.00515 -0.01729 0.000001000.00000 111 D32 -0.06474 0.00978 0.000001000.00000 112 D33 0.19188 -0.09673 0.000001000.00000 113 D34 0.19285 -0.10854 0.000001000.00000 114 D35 0.12296 -0.08147 0.000001000.00000 115 D36 0.03036 -0.01300 0.000001000.00000 116 D37 0.03133 -0.02481 0.000001000.00000 117 D38 -0.00389 0.00616 0.000001000.00000 118 D39 0.01674 -0.00152 0.000001000.00000 119 D40 0.01614 0.00110 0.000001000.00000 120 D41 -0.02017 0.01331 0.000001000.00000 121 D42 0.00046 0.00562 0.000001000.00000 122 D43 -0.00014 0.00825 0.000001000.00000 123 D44 -0.01708 -0.00068 0.000001000.00000 124 D45 0.00354 -0.00836 0.000001000.00000 125 D46 0.00295 -0.00574 0.000001000.00000 126 D47 0.07910 -0.02545 0.000001000.00000 127 D48 0.09349 -0.04861 0.000001000.00000 128 D49 0.08267 -0.03191 0.000001000.00000 129 D50 -0.03600 -0.00593 0.000001000.00000 130 D51 -0.04741 0.02461 0.000001000.00000 131 D52 -0.03104 -0.01917 0.000001000.00000 132 D53 -0.05600 -0.01072 0.000001000.00000 133 D54 -0.04670 -0.01344 0.000001000.00000 134 D55 -0.04735 -0.05291 0.000001000.00000 135 D56 -0.06526 0.01332 0.000001000.00000 136 D57 -0.05596 0.01060 0.000001000.00000 137 D58 -0.05662 -0.02887 0.000001000.00000 138 D59 -0.06257 0.03525 0.000001000.00000 139 D60 -0.05327 0.03254 0.000001000.00000 140 D61 -0.05393 -0.00693 0.000001000.00000 141 D62 0.08520 -0.02725 0.000001000.00000 142 D63 0.19745 -0.10690 0.000001000.00000 143 D64 0.01686 0.01868 0.000001000.00000 144 D65 0.08107 -0.03657 0.000001000.00000 145 D66 0.19332 -0.11623 0.000001000.00000 146 D67 0.01273 0.00936 0.000001000.00000 147 D68 0.07377 -0.06162 0.000001000.00000 148 D69 0.18601 -0.14128 0.000001000.00000 149 D70 0.00542 -0.01569 0.000001000.00000 150 D71 0.00962 0.01322 0.000001000.00000 151 D72 0.06426 -0.04196 0.000001000.00000 152 D73 -0.10616 0.15645 0.000001000.00000 153 D74 0.01299 -0.02551 0.000001000.00000 154 D75 0.06763 -0.08069 0.000001000.00000 155 D76 -0.10279 0.11772 0.000001000.00000 156 D77 0.00588 -0.01411 0.000001000.00000 157 D78 0.06052 -0.06929 0.000001000.00000 158 D79 -0.10990 0.12912 0.000001000.00000 159 D80 0.06783 -0.01265 0.000001000.00000 160 D81 0.04429 -0.03580 0.000001000.00000 161 D82 0.17408 -0.15004 0.000001000.00000 162 D83 0.15054 -0.17320 0.000001000.00000 163 D84 -0.00110 0.06087 0.000001000.00000 164 D85 -0.02464 0.03772 0.000001000.00000 165 D86 0.00482 0.04795 0.000001000.00000 166 D87 -0.01852 0.02696 0.000001000.00000 167 D88 -0.01522 0.01912 0.000001000.00000 168 D89 -0.03856 -0.00187 0.000001000.00000 169 D90 -0.03467 0.05471 0.000001000.00000 170 D91 -0.15598 0.13807 0.000001000.00000 171 D92 0.03179 0.00526 0.000001000.00000 172 D93 -0.06155 0.03910 0.000001000.00000 173 D94 -0.18285 0.12246 0.000001000.00000 174 D95 0.00492 -0.01035 0.000001000.00000 RFO step: Lambda0=3.462475411D-05 Lambda=-2.27411980D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01835254 RMS(Int)= 0.00035614 Iteration 2 RMS(Cart)= 0.00039938 RMS(Int)= 0.00015381 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00015381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66498 -0.00023 0.00000 -0.00203 -0.00226 2.66272 R2 2.66461 -0.00073 0.00000 -0.00313 -0.00316 2.66145 R3 2.30655 -0.00002 0.00000 0.00005 0.00005 2.30660 R4 2.81066 -0.00010 0.00000 0.00228 0.00217 2.81283 R5 2.06442 0.00017 0.00000 0.00022 0.00022 2.06464 R6 2.67113 -0.00072 0.00000 -0.00931 -0.00936 2.66177 R7 4.10649 -0.00148 0.00000 -0.00306 -0.00326 4.10323 R8 2.06498 -0.00006 0.00000 -0.00136 -0.00136 2.06362 R9 2.81296 -0.00040 0.00000 -0.00498 -0.00486 2.80810 R10 4.06571 -0.00050 0.00000 0.04279 0.04287 4.10858 R11 2.30661 -0.00055 0.00000 0.00033 0.00033 2.30694 R12 4.56720 -0.00069 0.00000 0.04434 0.04445 4.61165 R13 2.12753 -0.00109 0.00000 -0.00188 -0.00176 2.12577 R14 2.12671 -0.00009 0.00000 0.00248 0.00248 2.12919 R15 2.87588 -0.00004 0.00000 0.00322 0.00340 2.87928 R16 2.81829 -0.00044 0.00000 -0.00616 -0.00624 2.81205 R17 2.12389 0.00008 0.00000 0.00012 0.00012 2.12401 R18 2.12837 -0.00001 0.00000 -0.00019 -0.00019 2.12818 R19 2.81264 0.00023 0.00000 0.00226 0.00230 2.81494 R20 2.08234 0.00017 0.00000 0.00047 0.00047 2.08280 R21 2.63867 -0.00001 0.00000 -0.00454 -0.00452 2.63414 R22 2.07753 -0.00002 0.00000 0.00013 0.00013 2.07766 R23 2.63459 0.00043 0.00000 0.00569 0.00572 2.64031 R24 2.07774 0.00000 0.00000 0.00015 0.00015 2.07789 R25 2.64073 0.00003 0.00000 -0.00702 -0.00701 2.63372 R26 2.08304 0.00025 0.00000 -0.00005 -0.00005 2.08299 A1 1.88442 -0.00025 0.00000 -0.00092 -0.00084 1.88358 A2 2.02502 -0.00011 0.00000 0.00003 0.00004 2.02506 A3 1.90456 0.00007 0.00000 -0.00149 -0.00153 1.90303 A4 2.35353 0.00004 0.00000 0.00153 0.00154 2.35507 A5 2.10154 0.00001 0.00000 -0.00183 -0.00188 2.09966 A6 1.86517 -0.00009 0.00000 -0.00026 -0.00015 1.86503 A7 1.77775 -0.00045 0.00000 -0.01073 -0.01088 1.76687 A8 2.19846 0.00001 0.00000 -0.00185 -0.00192 2.19655 A9 1.53286 0.00029 0.00000 0.01599 0.01613 1.54899 A10 1.87741 0.00026 0.00000 0.00027 0.00016 1.87756 A11 2.19840 -0.00023 0.00000 0.00320 0.00308 2.20148 A12 1.86813 -0.00002 0.00000 0.00195 0.00183 1.86996 A13 1.86754 0.00022 0.00000 0.00360 0.00359 1.87112 A14 2.10123 0.00007 0.00000 0.00488 0.00492 2.10615 A15 1.59084 0.00006 0.00000 -0.01799 -0.01790 1.57293 A16 1.71450 0.00007 0.00000 -0.00391 -0.00396 1.71054 A17 1.90163 0.00029 0.00000 0.00070 0.00066 1.90229 A18 2.02836 -0.00020 0.00000 -0.00248 -0.00255 2.02581 A19 1.44247 0.00003 0.00000 0.02127 0.02142 1.46390 A20 2.35310 -0.00008 0.00000 0.00188 0.00196 2.35506 A21 1.60455 -0.00008 0.00000 0.01214 0.01180 1.61635 A22 1.64599 -0.00023 0.00000 -0.03392 -0.03376 1.61223 A23 1.85649 -0.00006 0.00000 -0.00539 -0.00535 1.85115 A24 1.91337 -0.00028 0.00000 0.01376 0.01437 1.92774 A25 1.92049 0.00035 0.00000 0.00696 0.00617 1.92666 A26 1.91060 0.00001 0.00000 -0.01072 -0.01093 1.89967 A27 1.87817 -0.00021 0.00000 -0.00804 -0.00785 1.87032 A28 1.98032 0.00017 0.00000 0.00229 0.00218 1.98250 A29 1.88079 -0.00015 0.00000 -0.03005 -0.03046 1.85033 A30 1.92082 -0.00006 0.00000 -0.00046 -0.00031 1.92051 A31 1.90795 -0.00006 0.00000 -0.00253 -0.00257 1.90538 A32 1.97708 0.00007 0.00000 0.00300 0.00282 1.97990 A33 1.85356 0.00018 0.00000 0.00170 0.00167 1.85523 A34 1.92559 -0.00006 0.00000 -0.00149 -0.00148 1.92410 A35 1.87409 -0.00006 0.00000 -0.00031 -0.00020 1.87389 A36 1.73609 -0.00012 0.00000 -0.01010 -0.01037 1.72572 A37 1.70162 0.00013 0.00000 0.00171 0.00167 1.70329 A38 1.62934 0.00017 0.00000 0.00319 0.00341 1.63275 A39 2.02386 0.00022 0.00000 0.00063 0.00074 2.02461 A40 2.08756 -0.00034 0.00000 0.00139 0.00133 2.08889 A41 2.10078 0.00004 0.00000 -0.00002 -0.00006 2.10072 A42 2.10789 -0.00007 0.00000 0.00036 0.00036 2.10825 A43 2.05885 0.00009 0.00000 0.00314 0.00312 2.06196 A44 2.10375 -0.00001 0.00000 -0.00299 -0.00297 2.10079 A45 2.10457 -0.00002 0.00000 -0.00337 -0.00338 2.10120 A46 2.05908 -0.00006 0.00000 0.00273 0.00268 2.06176 A47 2.10572 0.00009 0.00000 0.00244 0.00245 2.10816 A48 1.76235 -0.00036 0.00000 -0.01031 -0.01057 1.75179 A49 1.60849 0.00012 0.00000 -0.00557 -0.00548 1.60301 A50 1.69428 0.00053 0.00000 0.00697 0.00709 1.70137 A51 2.09172 -0.00011 0.00000 0.00027 0.00032 2.09203 A52 2.02055 -0.00011 0.00000 -0.00021 -0.00031 2.02024 A53 2.10100 0.00011 0.00000 0.00357 0.00358 2.10458 D1 3.09833 0.00005 0.00000 0.00200 0.00202 3.10035 D2 -0.03218 0.00010 0.00000 -0.00262 -0.00266 -0.03484 D3 0.04033 0.00012 0.00000 0.00051 0.00055 0.04088 D4 -3.08870 -0.00022 0.00000 -0.00663 -0.00664 -3.09533 D5 1.60279 0.00000 0.00000 0.02068 0.02039 1.62318 D6 2.67823 -0.00043 0.00000 -0.00392 -0.00382 2.67440 D7 0.01122 -0.00028 0.00000 0.00385 0.00389 0.01510 D8 -1.95580 -0.00035 0.00000 0.00811 0.00826 -1.94754 D9 -0.44931 -0.00036 0.00000 -0.00975 -0.00975 -0.45906 D10 -3.11632 -0.00022 0.00000 -0.00199 -0.00204 -3.11836 D11 1.19985 -0.00029 0.00000 0.00227 0.00233 1.20219 D12 2.65139 0.00002 0.00000 0.01817 0.01824 2.66962 D13 0.01312 0.00034 0.00000 -0.00340 -0.00342 0.00970 D14 -1.81069 0.00018 0.00000 -0.00123 -0.00113 -1.81182 D15 0.01834 0.00018 0.00000 0.02644 0.02644 0.04478 D16 -2.61993 0.00050 0.00000 0.00487 0.00478 -2.61514 D17 1.83945 0.00034 0.00000 0.00704 0.00707 1.84652 D18 -1.73400 -0.00041 0.00000 0.00602 0.00593 -1.72807 D19 1.91091 -0.00010 0.00000 -0.01555 -0.01573 1.89519 D20 0.08711 -0.00026 0.00000 -0.01338 -0.01344 0.07366 D21 0.81293 0.00022 0.00000 0.00231 0.00247 0.81540 D22 -1.24664 -0.00001 0.00000 0.00361 0.00372 -1.24292 D23 2.92070 -0.00011 0.00000 0.00278 0.00287 2.92357 D24 2.91846 0.00026 0.00000 0.00312 0.00315 2.92161 D25 0.85889 0.00002 0.00000 0.00442 0.00440 0.86329 D26 -1.25696 -0.00007 0.00000 0.00359 0.00355 -1.25340 D27 -1.14490 0.00042 0.00000 0.00708 0.00719 -1.13771 D28 3.07871 0.00019 0.00000 0.00839 0.00844 3.08715 D29 0.96287 0.00010 0.00000 0.00756 0.00759 0.97046 D30 -0.03336 -0.00030 0.00000 0.00187 0.00186 -0.03150 D31 3.09234 0.00012 0.00000 0.01085 0.01093 3.10327 D32 -1.48005 -0.00031 0.00000 -0.02477 -0.02482 -1.50487 D33 -2.70525 0.00010 0.00000 -0.01774 -0.01780 -2.72305 D34 0.42045 0.00052 0.00000 -0.00876 -0.00873 0.41172 D35 2.13124 0.00009 0.00000 -0.04438 -0.04448 2.08676 D36 1.89858 -0.00004 0.00000 0.00479 0.00471 1.90329 D37 -1.25890 0.00039 0.00000 0.01378 0.01378 -1.24512 D38 0.99700 0.00021 0.00000 0.01072 0.01091 1.00791 D39 -1.11437 0.00035 0.00000 0.01348 0.01353 -1.10084 D40 3.05744 0.00016 0.00000 0.00997 0.01000 3.06743 D41 -3.04627 0.00005 0.00000 0.00784 0.00798 -3.03829 D42 1.12554 0.00019 0.00000 0.01060 0.01060 1.13615 D43 -0.98584 0.00000 0.00000 0.00709 0.00707 -0.97877 D44 -0.93543 0.00014 0.00000 0.00913 0.00949 -0.92594 D45 -3.04680 0.00029 0.00000 0.01189 0.01211 -3.03469 D46 1.12501 0.00009 0.00000 0.00838 0.00858 1.13359 D47 -1.94368 -0.00009 0.00000 0.04891 0.04827 -1.89541 D48 -0.04361 0.00021 0.00000 0.04792 0.04766 0.00405 D49 2.31649 0.00009 0.00000 0.04733 0.04720 2.36369 D50 -2.67937 -0.00030 0.00000 -0.04739 -0.04700 -2.72637 D51 1.53967 -0.00014 0.00000 -0.03888 -0.03852 1.50115 D52 -0.64989 -0.00041 0.00000 -0.05631 -0.05609 -0.70598 D53 0.05259 -0.00042 0.00000 -0.04995 -0.04977 0.00282 D54 2.08200 -0.00027 0.00000 -0.04963 -0.04942 2.03257 D55 -2.11217 -0.00035 0.00000 -0.04984 -0.04964 -2.16181 D56 -1.97764 -0.00019 0.00000 -0.04517 -0.04515 -2.02279 D57 0.05177 -0.00005 0.00000 -0.04485 -0.04481 0.00696 D58 2.14079 -0.00012 0.00000 -0.04506 -0.04503 2.09576 D59 2.20736 -0.00005 0.00000 -0.02884 -0.02896 2.17840 D60 -2.04642 0.00010 0.00000 -0.02852 -0.02861 -2.07503 D61 0.04260 0.00002 0.00000 -0.02873 -0.02883 0.01377 D62 0.97455 0.00029 0.00000 0.04766 0.04796 1.02250 D63 2.70151 0.00019 0.00000 0.03482 0.03511 2.73662 D64 -0.83135 -0.00009 0.00000 0.04529 0.04560 -0.78575 D65 2.99038 0.00029 0.00000 0.04046 0.04047 3.03085 D66 -1.56584 0.00018 0.00000 0.02762 0.02762 -1.53821 D67 1.18448 -0.00010 0.00000 0.03809 0.03812 1.22260 D68 -1.17632 0.00027 0.00000 0.02276 0.02266 -1.15366 D69 0.55064 0.00016 0.00000 0.00992 0.00981 0.56046 D70 -2.98222 -0.00011 0.00000 0.02038 0.02031 -2.96191 D71 1.12188 -0.00008 0.00000 0.02944 0.02964 1.15151 D72 2.92301 0.00007 0.00000 0.02614 0.02619 2.94919 D73 -0.61268 -0.00012 0.00000 0.03140 0.03153 -0.58115 D74 -1.04028 0.00000 0.00000 0.02898 0.02912 -1.01116 D75 0.76085 0.00015 0.00000 0.02568 0.02567 0.78652 D76 -2.77483 -0.00004 0.00000 0.03094 0.03101 -2.74382 D77 -3.05303 -0.00015 0.00000 0.02792 0.02802 -3.02501 D78 -1.25190 0.00000 0.00000 0.02461 0.02457 -1.22732 D79 1.49560 -0.00019 0.00000 0.02988 0.02992 1.52552 D80 1.78449 0.00024 0.00000 0.00332 0.00338 1.78788 D81 -1.18747 0.00020 0.00000 0.00022 0.00028 -1.18719 D82 -2.70312 0.00013 0.00000 -0.00628 -0.00642 -2.70954 D83 0.60810 0.00010 0.00000 -0.00938 -0.00953 0.59857 D84 0.02682 -0.00003 0.00000 -0.00061 -0.00064 0.02618 D85 -2.94514 -0.00007 0.00000 -0.00371 -0.00375 -2.94889 D86 2.98043 -0.00002 0.00000 -0.00168 -0.00171 2.97872 D87 0.01550 -0.00006 0.00000 -0.01334 -0.01341 0.00209 D88 0.00805 -0.00005 0.00000 -0.00511 -0.00514 0.00291 D89 -2.95688 -0.00008 0.00000 -0.01677 -0.01683 -2.97371 D90 1.20721 -0.00051 0.00000 -0.00280 -0.00288 1.20433 D91 -0.60729 -0.00014 0.00000 0.01253 0.01267 -0.59462 D92 2.94375 0.00020 0.00000 0.00248 0.00258 2.94633 D93 -1.75760 -0.00053 0.00000 -0.01385 -0.01401 -1.77161 D94 2.71109 -0.00017 0.00000 0.00147 0.00154 2.71262 D95 -0.02106 0.00018 0.00000 -0.00858 -0.00855 -0.02961 Item Value Threshold Converged? Maximum Force 0.001480 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.096866 0.001800 NO RMS Displacement 0.018520 0.001200 NO Predicted change in Energy=-1.046100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.447242 -1.305322 1.121138 2 6 0 -2.744579 0.058390 0.928003 3 8 0 -3.353104 0.607233 1.832619 4 6 0 -2.219174 0.486894 -0.397109 5 1 0 -2.684648 1.318029 -0.932121 6 6 0 -1.627664 -0.646679 -0.987987 7 1 0 -1.518242 -0.831669 -2.058647 8 6 0 -1.798814 -1.775772 -0.037198 9 8 0 -1.516831 -2.963475 -0.049279 10 6 0 0.656301 -0.291969 0.674474 11 1 0 0.234325 -1.201592 1.184325 12 1 0 1.757676 -0.284231 0.911986 13 6 0 0.022890 0.974951 1.235908 14 1 0 -0.721516 0.711469 2.035759 15 1 0 0.818254 1.595520 1.736484 16 6 0 -0.617857 1.827921 0.196291 17 1 0 -1.248308 2.651799 0.568497 18 6 0 -0.071526 1.882240 -1.084961 19 1 0 -0.239970 2.754914 -1.732152 20 6 0 0.519260 0.725162 -1.599043 21 1 0 0.823520 0.677818 -2.654620 22 6 0 0.526524 -0.418479 -0.802521 23 1 0 0.811345 -1.395330 -1.226367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409050 0.000000 3 O 2.232635 1.220599 0.000000 4 C 2.359900 1.488485 2.504389 0.000000 5 H 3.339791 2.247297 2.931868 1.092561 0.000000 6 C 2.356677 2.327153 3.536278 1.408549 2.231684 7 H 3.346405 3.349058 4.536421 2.233971 2.692725 8 C 1.408377 2.278209 3.404519 2.329355 3.340239 9 O 2.232714 3.405014 4.434343 3.538265 4.524874 10 C 3.295204 3.428267 4.269097 3.165956 4.041680 11 H 2.684316 3.244553 4.069616 3.372176 4.398662 12 H 4.332171 4.515302 5.268998 4.257194 5.069734 13 C 3.363683 2.931514 3.447987 2.816344 3.485514 14 H 2.807509 2.397169 2.641473 2.865704 3.609724 15 H 4.411009 3.963608 4.287911 3.873918 4.412343 16 C 3.744223 2.861746 3.413096 2.171335 2.409341 17 H 4.171529 3.015599 3.195061 2.561599 2.468576 18 C 4.546587 3.810993 4.572381 2.651891 2.677704 19 H 5.431282 4.541005 5.197280 3.292947 2.946376 20 C 4.508035 4.181291 5.175463 3.000073 3.325853 21 H 5.374669 5.094134 6.130618 3.793520 3.960317 22 C 3.651060 3.731251 4.800788 2.919404 3.652928 23 H 4.017122 4.404453 5.541686 3.662579 4.435185 6 7 8 9 10 6 C 0.000000 7 H 1.092020 0.000000 8 C 1.485982 2.248624 0.000000 9 O 2.502200 2.929533 1.220778 0.000000 10 C 2.847119 3.534100 2.955628 3.518986 0.000000 11 H 2.914424 3.704754 2.440380 2.773547 1.124911 12 H 3.898947 4.456006 3.971683 4.338754 1.126721 13 C 3.209317 4.061164 3.536365 4.419689 1.523649 14 H 3.436380 4.447495 3.412344 4.299433 2.181368 15 H 4.293334 5.074789 4.621753 5.424575 2.171799 16 C 2.923332 3.601231 3.799445 4.881183 2.519142 17 H 3.666948 4.371419 4.502589 5.655534 3.507783 18 C 2.970926 3.225888 4.178802 5.161638 2.890075 19 H 3.748374 3.821538 5.082320 6.096098 3.984802 20 C 2.620041 2.605066 3.750666 4.489263 2.494437 21 H 3.246576 2.849137 4.443831 5.052134 3.471500 22 C 2.174166 2.435087 2.799136 3.349579 1.488073 23 H 2.562434 2.537199 2.893404 3.043850 2.203324 11 12 13 14 15 11 H 0.000000 12 H 1.798977 0.000000 13 C 2.187397 2.167936 0.000000 14 H 2.301820 2.898393 1.123977 0.000000 15 H 2.910273 2.257382 1.126183 1.800557 0.000000 16 C 3.298541 3.258307 1.489603 2.154264 2.118636 17 H 4.174454 4.215945 2.207532 2.489025 2.598191 18 C 3.840992 3.468050 2.493696 3.395893 2.972284 19 H 4.938089 4.496493 3.470841 4.313317 3.807291 20 C 3.397161 2.976208 2.888897 3.840768 3.460153 21 H 4.314722 3.810362 3.983152 4.938413 4.485977 22 C 2.155505 2.115016 2.520018 3.300034 3.253897 23 H 2.486347 2.588945 3.507519 4.174893 4.209955 16 17 18 19 20 16 C 0.000000 17 H 1.102171 0.000000 18 C 1.393928 2.170475 0.000000 19 H 2.172787 2.514033 1.099449 0.000000 20 C 2.394231 3.396242 1.397190 2.171185 0.000000 21 H 3.395290 4.310169 2.171535 2.509240 1.099571 22 C 2.711743 3.802148 2.393898 3.394429 1.393705 23 H 3.802095 4.882926 3.397341 4.311103 2.172714 21 22 23 21 H 0.000000 22 C 2.172635 0.000000 23 H 2.517538 1.102273 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.064186 0.026759 0.289234 2 6 0 -1.403823 1.151115 -0.244776 3 8 0 -1.854574 2.239245 0.075627 4 6 0 -0.281522 0.690683 -1.107348 5 1 0 0.072064 1.314604 -1.931599 6 6 0 -0.303605 -0.717576 -1.089261 7 1 0 0.064494 -1.377568 -1.877563 8 6 0 -1.444283 -1.126682 -0.229244 9 8 0 -1.935811 -2.194283 0.100800 10 6 0 0.926692 -0.680168 1.478045 11 1 0 -0.100992 -1.000895 1.804275 12 1 0 1.633805 -1.037693 2.279086 13 6 0 1.008064 0.838872 1.392012 14 1 0 0.020959 1.294205 1.677706 15 1 0 1.757978 1.212260 2.144673 16 6 0 1.436352 1.334498 0.054163 17 1 0 1.329683 2.418134 -0.116528 18 6 0 2.337296 0.587307 -0.702834 19 1 0 2.970349 1.069294 -1.461597 20 6 0 2.272298 -0.805823 -0.618564 21 1 0 2.855656 -1.432637 -1.308386 22 6 0 1.308579 -1.369412 0.215719 23 1 0 1.096286 -2.450361 0.177163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212073 0.8804098 0.6751981 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6050694316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.004999 0.001189 -0.008254 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502289265377E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001296082 -0.000615634 0.001016189 2 6 -0.000260721 0.000916453 0.000581382 3 8 0.000185739 0.000178013 -0.000112375 4 6 -0.001456175 0.000373156 -0.001519214 5 1 0.000081988 0.000354127 0.000008304 6 6 0.000143951 -0.000189838 -0.000456754 7 1 -0.000231623 -0.000180572 -0.000267862 8 6 0.000725098 -0.001727463 0.000364147 9 8 0.000388749 0.000312284 -0.000062330 10 6 0.000736326 0.000814304 0.001522706 11 1 -0.000641569 0.000999802 -0.000354710 12 1 0.000022959 -0.000162371 -0.000010432 13 6 -0.000007433 -0.001097586 -0.000156490 14 1 0.000301489 0.000029267 0.000148802 15 1 0.000002584 -0.000116067 -0.000077544 16 6 0.000779303 0.000099340 0.000208419 17 1 0.000082150 -0.000094676 0.000199140 18 6 -0.000492123 0.000290995 0.000559297 19 1 -0.000101939 -0.000050711 -0.000029249 20 6 0.000677895 -0.000076357 0.000139025 21 1 -0.000176120 -0.000056809 -0.000018161 22 6 0.000470498 0.000027156 -0.001405559 23 1 0.000065056 -0.000026812 -0.000276732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727463 RMS 0.000590419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431070 RMS 0.000289335 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 --- -0.07271 0.00164 0.00472 0.01055 0.01226 Eigenvalues --- 0.01353 0.01627 0.01882 0.01979 0.02203 Eigenvalues --- 0.02586 0.02701 0.02914 0.03292 0.03556 Eigenvalues --- 0.03719 0.03892 0.03986 0.04683 0.04801 Eigenvalues --- 0.04884 0.05025 0.05334 0.05838 0.06782 Eigenvalues --- 0.07447 0.08134 0.08595 0.09349 0.10069 Eigenvalues --- 0.10536 0.10858 0.11017 0.11819 0.13103 Eigenvalues --- 0.14629 0.15500 0.16413 0.19422 0.22401 Eigenvalues --- 0.24287 0.29886 0.31384 0.32067 0.32575 Eigenvalues --- 0.33203 0.33977 0.34465 0.34751 0.34823 Eigenvalues --- 0.35548 0.36502 0.36848 0.37336 0.40134 Eigenvalues --- 0.42408 0.44767 0.49022 0.51176 0.54417 Eigenvalues --- 0.65088 1.17759 1.186111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.59644 0.40027 -0.17356 0.16147 -0.15002 D9 R21 D91 D69 D16 1 0.13959 -0.13946 0.13889 -0.13748 -0.13648 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00919 0.01392 0.00094 -0.07271 2 R2 -0.00210 0.01346 -0.00020 0.00164 3 R3 0.00056 0.00037 -0.00031 0.00472 4 R4 0.00250 -0.01924 -0.00009 0.01055 5 R5 0.01245 -0.02690 0.00012 0.01226 6 R6 0.06717 -0.13576 0.00011 0.01353 7 R7 -0.26153 0.59644 -0.00003 0.01627 8 R8 0.01257 -0.01232 -0.00016 0.01882 9 R9 0.00187 0.00882 -0.00055 0.01979 10 R10 -0.22558 0.40027 -0.00007 0.02203 11 R11 0.00050 0.00044 0.00057 0.02586 12 R12 0.36932 0.07209 -0.00036 0.02701 13 R13 0.00827 -0.00561 0.00033 0.02914 14 R14 -0.00253 0.00233 0.00023 0.03292 15 R15 0.00895 0.00626 -0.00021 0.03556 16 R16 0.02223 -0.02103 -0.00047 0.03719 17 R17 -0.00129 -0.00215 -0.00002 0.03892 18 R18 -0.00296 0.00586 0.00004 0.03986 19 R19 0.02620 -0.04346 0.00000 0.04683 20 R20 0.00715 -0.00604 0.00032 0.04801 21 R21 0.05763 -0.13946 -0.00003 0.04884 22 R22 -0.00275 0.00240 -0.00007 0.05025 23 R23 -0.03446 0.10478 -0.00038 0.05334 24 R24 -0.00277 0.00064 -0.00044 0.05838 25 R25 0.05592 -0.11076 0.00064 0.06782 26 R26 0.00712 -0.00148 0.00057 0.07447 27 A1 0.01086 -0.01438 0.00005 0.08134 28 A2 -0.00072 0.00392 0.00011 0.08595 29 A3 0.00457 -0.01481 -0.00022 0.09349 30 A4 -0.00386 0.01074 0.00001 0.10069 31 A5 -0.03249 0.01515 -0.00019 0.10536 32 A6 -0.00764 0.03092 -0.00012 0.10858 33 A7 0.06476 -0.07184 0.00003 0.11017 34 A8 -0.05367 0.03873 -0.00031 0.11819 35 A9 0.10797 -0.07168 -0.00071 0.13103 36 A10 0.00196 -0.02008 -0.00044 0.14629 37 A11 -0.05421 0.02470 0.00015 0.15500 38 A12 -0.01490 0.02037 0.00053 0.16413 39 A13 0.00205 0.00282 0.00070 0.19422 40 A14 -0.02060 -0.00092 -0.00024 0.22401 41 A15 0.10536 -0.05326 0.00063 0.24287 42 A16 0.07442 -0.04073 0.00010 0.29886 43 A17 0.00735 -0.02079 -0.00020 0.31384 44 A18 -0.00542 0.00711 0.00030 0.32067 45 A19 0.08382 -0.01668 -0.00010 0.32575 46 A20 -0.00193 0.01363 0.00037 0.33203 47 A21 -0.06646 0.02341 0.00040 0.33977 48 A22 0.00059 -0.00375 -0.00010 0.34465 49 A23 -0.00426 -0.01005 -0.00030 0.34751 50 A24 0.02702 0.00195 0.00017 0.34823 51 A25 -0.01044 0.02297 0.00016 0.35548 52 A26 0.00113 -0.02286 0.00018 0.36502 53 A27 0.01149 -0.01779 -0.00016 0.36848 54 A28 -0.02405 0.02200 0.00106 0.37336 55 A29 -0.09507 0.03932 0.00048 0.40134 56 A30 0.00646 0.00807 -0.00165 0.42408 57 A31 -0.00038 -0.01386 0.00053 0.44767 58 A32 -0.01193 0.02245 0.00015 0.49022 59 A33 0.00492 0.00043 -0.00105 0.51176 60 A34 -0.00416 0.01507 0.00142 0.54417 61 A35 0.00618 -0.03502 0.00090 0.65088 62 A36 0.05906 -0.07920 0.00001 1.17759 63 A37 0.02179 -0.01560 0.00009 1.18611 64 A38 0.07851 -0.09072 0.000001000.00000 65 A39 -0.00099 0.01834 0.000001000.00000 66 A40 -0.04609 0.04954 0.000001000.00000 67 A41 -0.01604 0.00530 0.000001000.00000 68 A42 -0.00714 0.01811 0.000001000.00000 69 A43 -0.01740 0.02465 0.000001000.00000 70 A44 0.02772 -0.03874 0.000001000.00000 71 A45 0.02845 -0.03530 0.000001000.00000 72 A46 -0.01897 0.02190 0.000001000.00000 73 A47 -0.00590 0.01640 0.000001000.00000 74 A48 0.07703 -0.05207 0.000001000.00000 75 A49 0.06742 -0.04727 0.000001000.00000 76 A50 0.02594 -0.01877 0.000001000.00000 77 A51 -0.04669 0.02512 0.000001000.00000 78 A52 -0.00579 0.01226 0.000001000.00000 79 A53 -0.01358 0.00825 0.000001000.00000 80 D1 0.00432 0.02901 0.000001000.00000 81 D2 0.00523 0.04817 0.000001000.00000 82 D3 -0.00534 -0.02843 0.000001000.00000 83 D4 -0.00565 -0.02028 0.000001000.00000 84 D5 -0.04797 -0.00713 0.000001000.00000 85 D6 -0.18807 0.11521 0.000001000.00000 86 D7 -0.00301 -0.05038 0.000001000.00000 87 D8 -0.02911 -0.00939 0.000001000.00000 88 D9 -0.18694 0.13959 0.000001000.00000 89 D10 -0.00188 -0.02600 0.000001000.00000 90 D11 -0.02798 0.01500 0.000001000.00000 91 D12 -0.19426 0.12525 0.000001000.00000 92 D13 -0.00061 0.03239 0.000001000.00000 93 D14 -0.07882 0.06875 0.000001000.00000 94 D15 -0.00464 -0.04362 0.000001000.00000 95 D16 0.18901 -0.13648 0.000001000.00000 96 D17 0.11079 -0.10011 0.000001000.00000 97 D18 -0.12351 0.04891 0.000001000.00000 98 D19 0.07014 -0.04395 0.000001000.00000 99 D20 -0.00808 -0.00759 0.000001000.00000 100 D21 0.03736 -0.00929 0.000001000.00000 101 D22 0.01920 -0.00597 0.000001000.00000 102 D23 0.01703 0.00858 0.000001000.00000 103 D24 0.03362 -0.01604 0.000001000.00000 104 D25 0.01546 -0.01273 0.000001000.00000 105 D26 0.01329 0.00183 0.000001000.00000 106 D27 0.01784 -0.00628 0.000001000.00000 107 D28 -0.00032 -0.00296 0.000001000.00000 108 D29 -0.00250 0.01159 0.000001000.00000 109 D30 0.00402 -0.00411 0.000001000.00000 110 D31 0.00442 -0.01453 0.000001000.00000 111 D32 -0.06203 0.00579 0.000001000.00000 112 D33 0.19621 -0.09891 0.000001000.00000 113 D34 0.19660 -0.10932 0.000001000.00000 114 D35 0.13016 -0.08901 0.000001000.00000 115 D36 0.03079 -0.01123 0.000001000.00000 116 D37 0.03119 -0.02164 0.000001000.00000 117 D38 -0.00426 0.00883 0.000001000.00000 118 D39 0.01673 0.00165 0.000001000.00000 119 D40 0.01583 0.00365 0.000001000.00000 120 D41 -0.02037 0.01502 0.000001000.00000 121 D42 0.00063 0.00784 0.000001000.00000 122 D43 -0.00028 0.00983 0.000001000.00000 123 D44 -0.01734 0.00173 0.000001000.00000 124 D45 0.00365 -0.00545 0.000001000.00000 125 D46 0.00275 -0.00346 0.000001000.00000 126 D47 0.07082 -0.01525 0.000001000.00000 127 D48 0.08569 -0.03865 0.000001000.00000 128 D49 0.07685 -0.02288 0.000001000.00000 129 D50 -0.02687 -0.01521 0.000001000.00000 130 D51 -0.03988 0.01670 0.000001000.00000 131 D52 -0.02090 -0.03024 0.000001000.00000 132 D53 -0.04858 -0.01985 0.000001000.00000 133 D54 -0.03920 -0.02277 0.000001000.00000 134 D55 -0.03935 -0.06229 0.000001000.00000 135 D56 -0.05930 0.00448 0.000001000.00000 136 D57 -0.04992 0.00156 0.000001000.00000 137 D58 -0.05007 -0.03797 0.000001000.00000 138 D59 -0.05929 0.02878 0.000001000.00000 139 D60 -0.04991 0.02586 0.000001000.00000 140 D61 -0.05006 -0.01367 0.000001000.00000 141 D62 0.08073 -0.01938 0.000001000.00000 142 D63 0.19477 -0.10020 0.000001000.00000 143 D64 0.01099 0.02663 0.000001000.00000 144 D65 0.07669 -0.02933 0.000001000.00000 145 D66 0.19073 -0.11015 0.000001000.00000 146 D67 0.00695 0.01668 0.000001000.00000 147 D68 0.07126 -0.05667 0.000001000.00000 148 D69 0.18530 -0.13748 0.000001000.00000 149 D70 0.00152 -0.01065 0.000001000.00000 150 D71 0.00611 0.01927 0.000001000.00000 151 D72 0.06249 -0.03609 0.000001000.00000 152 D73 -0.11041 0.16147 0.000001000.00000 153 D74 0.00960 -0.01946 0.000001000.00000 154 D75 0.06598 -0.07483 0.000001000.00000 155 D76 -0.10693 0.12274 0.000001000.00000 156 D77 0.00249 -0.00834 0.000001000.00000 157 D78 0.05887 -0.06370 0.000001000.00000 158 D79 -0.11404 0.13386 0.000001000.00000 159 D80 0.06940 -0.01280 0.000001000.00000 160 D81 0.04520 -0.03634 0.000001000.00000 161 D82 0.17648 -0.15002 0.000001000.00000 162 D83 0.15229 -0.17356 0.000001000.00000 163 D84 -0.00109 0.05977 0.000001000.00000 164 D85 -0.02529 0.03623 0.000001000.00000 165 D86 0.00637 0.04636 0.000001000.00000 166 D87 -0.01719 0.02423 0.000001000.00000 167 D88 -0.01429 0.01732 0.000001000.00000 168 D89 -0.03785 -0.00481 0.000001000.00000 169 D90 -0.03568 0.05419 0.000001000.00000 170 D91 -0.15791 0.13889 0.000001000.00000 171 D92 0.03363 0.00474 0.000001000.00000 172 D93 -0.06272 0.03707 0.000001000.00000 173 D94 -0.18494 0.12177 0.000001000.00000 174 D95 0.00660 -0.01238 0.000001000.00000 RFO step: Lambda0=1.204631438D-05 Lambda=-1.42723123D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01091282 RMS(Int)= 0.00007167 Iteration 2 RMS(Cart)= 0.00008092 RMS(Int)= 0.00002964 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66272 0.00095 0.00000 0.00326 0.00325 2.66597 R2 2.66145 0.00143 0.00000 0.00262 0.00261 2.66405 R3 2.30660 -0.00010 0.00000 -0.00006 -0.00006 2.30654 R4 2.81283 0.00053 0.00000 -0.00061 -0.00060 2.81223 R5 2.06464 0.00023 0.00000 -0.00036 -0.00036 2.06428 R6 2.66177 0.00082 0.00000 0.00497 0.00496 2.66673 R7 4.10323 0.00084 0.00000 0.01191 0.01193 4.11516 R8 2.06362 0.00027 0.00000 0.00126 0.00126 2.06488 R9 2.80810 0.00130 0.00000 0.00580 0.00580 2.81390 R10 4.10858 0.00071 0.00000 -0.03119 -0.03124 4.07734 R11 2.30694 -0.00021 0.00000 -0.00042 -0.00042 2.30651 R12 4.61165 0.00016 0.00000 0.00169 0.00171 4.61336 R13 2.12577 -0.00041 0.00000 -0.00159 -0.00158 2.12419 R14 2.12919 0.00002 0.00000 -0.00148 -0.00148 2.12771 R15 2.87928 -0.00098 0.00000 -0.00418 -0.00420 2.87508 R16 2.81205 0.00102 0.00000 0.00571 0.00570 2.81775 R17 2.12401 -0.00010 0.00000 0.00078 0.00078 2.12479 R18 2.12818 -0.00010 0.00000 -0.00015 -0.00015 2.12803 R19 2.81494 0.00023 0.00000 -0.00192 -0.00192 2.81302 R20 2.08280 -0.00005 0.00000 -0.00012 -0.00012 2.08269 R21 2.63414 -0.00026 0.00000 0.00184 0.00186 2.63600 R22 2.07766 -0.00001 0.00000 0.00008 0.00008 2.07774 R23 2.64031 0.00042 0.00000 -0.00244 -0.00240 2.63791 R24 2.07789 -0.00003 0.00000 -0.00017 -0.00017 2.07772 R25 2.63372 -0.00023 0.00000 0.00316 0.00318 2.63690 R26 2.08299 0.00015 0.00000 0.00008 0.00008 2.08307 A1 1.88358 -0.00019 0.00000 0.00043 0.00041 1.88399 A2 2.02506 0.00015 0.00000 -0.00003 -0.00003 2.02503 A3 1.90303 0.00019 0.00000 0.00155 0.00154 1.90457 A4 2.35507 -0.00034 0.00000 -0.00149 -0.00149 2.35358 A5 2.09966 -0.00024 0.00000 0.00373 0.00368 2.10334 A6 1.86503 0.00020 0.00000 -0.00028 -0.00029 1.86473 A7 1.76687 -0.00035 0.00000 -0.00875 -0.00874 1.75813 A8 2.19655 0.00017 0.00000 0.00371 0.00367 2.20022 A9 1.54899 0.00032 0.00000 -0.00209 -0.00203 1.54696 A10 1.87756 -0.00031 0.00000 -0.00312 -0.00320 1.87436 A11 2.20148 -0.00002 0.00000 -0.00431 -0.00440 2.19709 A12 1.86996 -0.00010 0.00000 -0.00012 -0.00013 1.86983 A13 1.87112 0.00004 0.00000 0.00364 0.00357 1.87469 A14 2.10615 0.00017 0.00000 -0.00517 -0.00528 2.10088 A15 1.57293 -0.00009 0.00000 0.00899 0.00907 1.58200 A16 1.71054 -0.00002 0.00000 0.00653 0.00654 1.71708 A17 1.90229 -0.00009 0.00000 -0.00122 -0.00122 1.90108 A18 2.02581 0.00022 0.00000 0.00252 0.00253 2.02834 A19 1.46390 0.00020 0.00000 0.01450 0.01449 1.47839 A20 2.35506 -0.00013 0.00000 -0.00131 -0.00133 2.35373 A21 1.61635 -0.00021 0.00000 -0.00414 -0.00415 1.61219 A22 1.61223 0.00008 0.00000 -0.00473 -0.00474 1.60749 A23 1.85115 0.00017 0.00000 0.00793 0.00796 1.85911 A24 1.92774 -0.00033 0.00000 -0.01506 -0.01508 1.91266 A25 1.92666 -0.00007 0.00000 -0.00111 -0.00113 1.92553 A26 1.89967 0.00003 0.00000 0.00726 0.00731 1.90698 A27 1.87032 -0.00007 0.00000 0.00119 0.00117 1.87149 A28 1.98250 0.00027 0.00000 0.00108 0.00097 1.98347 A29 1.85033 0.00059 0.00000 0.00187 0.00185 1.85218 A30 1.92051 0.00004 0.00000 -0.00085 -0.00084 1.91967 A31 1.90538 -0.00015 0.00000 0.00203 0.00207 1.90744 A32 1.97990 -0.00002 0.00000 -0.00091 -0.00099 1.97891 A33 1.85523 -0.00006 0.00000 -0.00325 -0.00326 1.85197 A34 1.92410 0.00012 0.00000 0.00037 0.00040 1.92450 A35 1.87389 0.00007 0.00000 0.00255 0.00257 1.87646 A36 1.72572 0.00026 0.00000 -0.00051 -0.00051 1.72521 A37 1.70329 -0.00016 0.00000 0.00204 0.00205 1.70534 A38 1.63275 -0.00003 0.00000 -0.00496 -0.00496 1.62779 A39 2.02461 0.00001 0.00000 -0.00177 -0.00176 2.02284 A40 2.08889 -0.00002 0.00000 0.00243 0.00238 2.09127 A41 2.10072 -0.00001 0.00000 0.00076 0.00079 2.10151 A42 2.10825 -0.00013 0.00000 -0.00114 -0.00113 2.10712 A43 2.06196 0.00024 0.00000 0.00026 0.00023 2.06219 A44 2.10079 -0.00010 0.00000 0.00052 0.00053 2.10132 A45 2.10120 0.00014 0.00000 0.00114 0.00115 2.10234 A46 2.06176 -0.00025 0.00000 -0.00138 -0.00140 2.06036 A47 2.10816 0.00010 0.00000 -0.00060 -0.00060 2.10756 A48 1.75179 -0.00013 0.00000 0.00855 0.00855 1.76033 A49 1.60301 0.00020 0.00000 0.00870 0.00874 1.61176 A50 1.70137 -0.00008 0.00000 -0.00265 -0.00265 1.69872 A51 2.09203 -0.00024 0.00000 -0.00752 -0.00760 2.08443 A52 2.02024 0.00014 0.00000 0.00327 0.00324 2.02348 A53 2.10458 0.00010 0.00000 -0.00152 -0.00153 2.10305 D1 3.10035 0.00034 0.00000 0.01316 0.01320 3.11355 D2 -0.03484 0.00024 0.00000 0.00923 0.00925 -0.02559 D3 0.04088 -0.00028 0.00000 -0.00807 -0.00808 0.03280 D4 -3.09533 -0.00026 0.00000 -0.00584 -0.00585 -3.10118 D5 1.62318 -0.00042 0.00000 -0.00737 -0.00741 1.61577 D6 2.67440 0.00019 0.00000 0.00696 0.00698 2.68138 D7 0.01510 -0.00011 0.00000 -0.00698 -0.00697 0.00813 D8 -1.94754 0.00030 0.00000 0.00013 0.00019 -1.94735 D9 -0.45906 0.00007 0.00000 0.00196 0.00197 -0.45709 D10 -3.11836 -0.00024 0.00000 -0.01197 -0.01199 -3.13034 D11 1.20219 0.00018 0.00000 -0.00486 -0.00482 1.19736 D12 2.66962 0.00009 0.00000 -0.01962 -0.01960 2.65003 D13 0.00970 -0.00005 0.00000 0.00196 0.00195 0.01164 D14 -1.81182 0.00000 0.00000 -0.00675 -0.00676 -1.81859 D15 0.04478 -0.00009 0.00000 -0.03446 -0.03446 0.01032 D16 -2.61514 -0.00023 0.00000 -0.01288 -0.01291 -2.62806 D17 1.84652 -0.00019 0.00000 -0.02160 -0.02162 1.82490 D18 -1.72807 -0.00035 0.00000 -0.03095 -0.03093 -1.75900 D19 1.89519 -0.00049 0.00000 -0.00937 -0.00938 1.88580 D20 0.07366 -0.00044 0.00000 -0.01809 -0.01809 0.05557 D21 0.81540 0.00025 0.00000 0.00941 0.00942 0.82482 D22 -1.24292 0.00023 0.00000 0.01086 0.01086 -1.23206 D23 2.92357 0.00027 0.00000 0.01073 0.01071 2.93427 D24 2.92161 0.00005 0.00000 0.01196 0.01198 2.93359 D25 0.86329 0.00002 0.00000 0.01342 0.01342 0.87671 D26 -1.25340 0.00006 0.00000 0.01328 0.01326 -1.24014 D27 -1.13771 0.00028 0.00000 0.01447 0.01445 -1.12325 D28 3.08715 0.00025 0.00000 0.01592 0.01590 3.10305 D29 0.97046 0.00029 0.00000 0.01579 0.01574 0.98620 D30 -0.03150 0.00021 0.00000 0.00368 0.00370 -0.02780 D31 3.10327 0.00018 0.00000 0.00087 0.00090 3.10417 D32 -1.50487 0.00006 0.00000 -0.01022 -0.01019 -1.51507 D33 -2.72305 0.00013 0.00000 0.02366 0.02364 -2.69942 D34 0.41172 0.00010 0.00000 0.02085 0.02083 0.43255 D35 2.08676 -0.00001 0.00000 0.00976 0.00974 2.09650 D36 1.90329 0.00022 0.00000 0.01009 0.01005 1.91334 D37 -1.24512 0.00019 0.00000 0.00728 0.00725 -1.23788 D38 1.00791 0.00004 0.00000 0.01090 0.01093 1.01885 D39 -1.10084 0.00026 0.00000 0.01534 0.01534 -1.08550 D40 3.06743 0.00014 0.00000 0.01569 0.01570 3.08313 D41 -3.03829 -0.00001 0.00000 0.01072 0.01074 -3.02755 D42 1.13615 0.00021 0.00000 0.01517 0.01515 1.15129 D43 -0.97877 0.00009 0.00000 0.01551 0.01551 -0.96326 D44 -0.92594 0.00015 0.00000 0.00754 0.00756 -0.91837 D45 -3.03469 0.00037 0.00000 0.01199 0.01197 -3.02272 D46 1.13359 0.00024 0.00000 0.01233 0.01233 1.14591 D47 -1.89541 0.00002 0.00000 0.00489 0.00490 -1.89051 D48 0.00405 -0.00006 0.00000 0.00423 0.00423 0.00828 D49 2.36369 -0.00020 0.00000 0.00197 0.00200 2.36569 D50 -2.72637 0.00016 0.00000 0.00360 0.00355 -2.72282 D51 1.50115 0.00019 0.00000 -0.00170 -0.00173 1.49942 D52 -0.70598 0.00014 0.00000 0.00882 0.00878 -0.69720 D53 0.00282 0.00024 0.00000 -0.01475 -0.01478 -0.01196 D54 2.03257 0.00010 0.00000 -0.01798 -0.01799 2.01458 D55 -2.16181 0.00007 0.00000 -0.01391 -0.01393 -2.17574 D56 -2.02279 0.00020 0.00000 -0.02007 -0.02007 -2.04287 D57 0.00696 0.00006 0.00000 -0.02329 -0.02328 -0.01632 D58 2.09576 0.00003 0.00000 -0.01923 -0.01922 2.07654 D59 2.17840 0.00009 0.00000 -0.02728 -0.02728 2.15112 D60 -2.07503 -0.00005 0.00000 -0.03050 -0.03050 -2.10553 D61 0.01377 -0.00008 0.00000 -0.02644 -0.02644 -0.01267 D62 1.02250 -0.00028 0.00000 -0.00784 -0.00784 1.01466 D63 2.73662 -0.00018 0.00000 0.00564 0.00557 2.74219 D64 -0.78575 -0.00016 0.00000 -0.01041 -0.01044 -0.79619 D65 3.03085 -0.00015 0.00000 0.00164 0.00167 3.03252 D66 -1.53821 -0.00005 0.00000 0.01511 0.01508 -1.52313 D67 1.22260 -0.00002 0.00000 -0.00093 -0.00093 1.22167 D68 -1.15366 0.00001 0.00000 0.01219 0.01224 -1.14142 D69 0.56046 0.00011 0.00000 0.02567 0.02565 0.58611 D70 -2.96191 0.00013 0.00000 0.00963 0.00964 -2.95227 D71 1.15151 0.00019 0.00000 0.00887 0.00884 1.16035 D72 2.94919 0.00015 0.00000 0.01045 0.01043 2.95963 D73 -0.58115 0.00007 0.00000 0.01441 0.01439 -0.56675 D74 -1.01116 0.00006 0.00000 0.01038 0.01036 -1.00080 D75 0.78652 0.00002 0.00000 0.01195 0.01196 0.79848 D76 -2.74382 -0.00005 0.00000 0.01591 0.01592 -2.72790 D77 -3.02501 0.00003 0.00000 0.01262 0.01259 -3.01241 D78 -1.22732 -0.00001 0.00000 0.01419 0.01419 -1.21314 D79 1.52552 -0.00008 0.00000 0.01816 0.01815 1.54367 D80 1.78788 -0.00023 0.00000 0.00187 0.00190 1.78977 D81 -1.18719 -0.00027 0.00000 0.00425 0.00427 -1.18292 D82 -2.70954 0.00005 0.00000 -0.00122 -0.00122 -2.71076 D83 0.59857 0.00001 0.00000 0.00115 0.00115 0.59973 D84 0.02618 -0.00003 0.00000 0.00237 0.00237 0.02856 D85 -2.94889 -0.00007 0.00000 0.00475 0.00474 -2.94414 D86 2.97872 -0.00001 0.00000 -0.00697 -0.00696 2.97176 D87 0.00209 0.00007 0.00000 -0.00120 -0.00117 0.00092 D88 0.00291 -0.00005 0.00000 -0.00444 -0.00444 -0.00153 D89 -2.97371 0.00003 0.00000 0.00133 0.00135 -2.97236 D90 1.20433 -0.00003 0.00000 0.00357 0.00353 1.20785 D91 -0.59462 0.00005 0.00000 -0.01034 -0.01029 -0.60491 D92 2.94633 0.00001 0.00000 0.00553 0.00550 2.95183 D93 -1.77161 0.00006 0.00000 0.00919 0.00916 -1.76245 D94 2.71262 0.00013 0.00000 -0.00472 -0.00466 2.70797 D95 -0.02961 0.00009 0.00000 0.01115 0.01114 -0.01848 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.044077 0.001800 NO RMS Displacement 0.010916 0.001200 NO Predicted change in Energy=-6.670804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.456810 -1.297897 1.124047 2 6 0 -2.749090 0.066985 0.919252 3 8 0 -3.354836 0.625909 1.819510 4 6 0 -2.218810 0.485514 -0.406746 5 1 0 -2.673553 1.318128 -0.948256 6 6 0 -1.619629 -0.653536 -0.985502 7 1 0 -1.521790 -0.851839 -2.055583 8 6 0 -1.794676 -1.777387 -0.024466 9 8 0 -1.508540 -2.963927 -0.025954 10 6 0 0.665078 -0.288811 0.669216 11 1 0 0.244645 -1.194984 1.184604 12 1 0 1.768142 -0.275271 0.894614 13 6 0 0.021028 0.966501 1.238536 14 1 0 -0.729420 0.689033 2.028533 15 1 0 0.806296 1.585083 1.757016 16 6 0 -0.614642 1.826145 0.202762 17 1 0 -1.244324 2.648359 0.579736 18 6 0 -0.069129 1.885526 -1.079682 19 1 0 -0.236526 2.762509 -1.721372 20 6 0 0.514883 0.729875 -1.601210 21 1 0 0.812043 0.684157 -2.658784 22 6 0 0.517909 -0.418749 -0.808894 23 1 0 0.802370 -1.393499 -1.237897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410769 0.000000 3 O 2.234088 1.220569 0.000000 4 C 2.362314 1.488166 2.503294 0.000000 5 H 3.344399 2.249145 2.933231 1.092369 0.000000 6 C 2.359295 2.328717 3.537798 1.411174 2.235979 7 H 3.344141 3.346663 4.534330 2.234505 2.694715 8 C 1.409757 2.281056 3.407371 2.333827 3.347839 9 O 2.235481 3.408637 4.438634 3.542334 4.532537 10 C 3.312297 3.441752 4.280140 3.173970 4.042886 11 H 2.704092 3.259666 4.083505 3.380100 4.402352 12 H 4.353001 4.530246 5.283224 4.262407 5.065939 13 C 3.358614 2.929953 3.442381 2.820492 3.488046 14 H 2.783857 2.386737 2.634479 2.861868 3.610635 15 H 4.400009 3.955660 4.270707 3.878426 4.415780 16 C 3.741923 2.857249 3.400456 2.177647 2.412891 17 H 4.164053 3.007173 3.175154 2.569177 2.479308 18 C 4.548805 3.805920 4.559366 2.652170 2.668752 19 H 5.432583 4.533401 5.179455 3.292779 2.936502 20 C 4.513297 4.176802 5.165932 2.993248 3.307343 21 H 5.378081 5.085756 6.117302 3.781164 3.934108 22 C 3.654876 3.727695 4.795620 2.910163 3.636151 23 H 4.026186 4.404449 5.541489 3.653632 4.418014 6 7 8 9 10 6 C 0.000000 7 H 1.092689 0.000000 8 C 1.489052 2.248676 0.000000 9 O 2.504192 2.929246 1.220554 0.000000 10 C 2.844469 3.538916 2.957608 3.516266 0.000000 11 H 2.911708 3.706326 2.441285 2.769164 1.124072 12 H 3.892930 4.456427 3.974258 4.337391 1.125938 13 C 3.203532 4.066678 3.524326 4.403042 1.521425 14 H 3.417510 4.436456 3.381243 4.262870 2.179116 15 H 4.291612 5.088663 4.609223 5.406564 2.171342 16 C 2.927591 3.618652 3.798625 4.878130 2.515611 17 H 3.673328 4.390135 4.500575 5.651055 3.504396 18 C 2.976534 3.248965 4.184248 5.167150 2.885385 19 H 3.758169 3.850599 5.090970 6.106105 3.979742 20 C 2.617071 2.618456 3.755869 4.496648 2.493013 21 H 3.240728 2.858305 4.449024 5.062155 3.470425 22 C 2.157634 2.429439 2.794508 3.346255 1.491091 23 H 2.545059 2.522642 2.892133 3.045546 2.208227 11 12 13 14 15 11 H 0.000000 12 H 1.803055 0.000000 13 C 2.173690 2.170872 0.000000 14 H 2.282661 2.907486 1.124392 0.000000 15 H 2.893420 2.264906 1.126105 1.798625 0.000000 16 C 3.290836 3.251502 1.488586 2.153981 2.119641 17 H 4.165835 4.209717 2.205398 2.490602 2.592603 18 C 3.836012 3.455786 2.495370 3.395377 2.983872 19 H 4.933352 4.482207 3.471747 4.313239 3.817458 20 C 3.396891 2.968183 2.892065 3.837316 3.477640 21 H 4.315639 3.802797 3.986794 4.934276 4.506772 22 C 2.156675 2.117925 2.521463 3.291505 3.268394 23 H 2.493788 2.594369 3.508962 4.165680 4.223916 16 17 18 19 20 16 C 0.000000 17 H 1.102110 0.000000 18 C 1.394910 2.171789 0.000000 19 H 2.173026 2.514713 1.099493 0.000000 20 C 2.394149 3.395868 1.395920 2.170404 0.000000 21 H 3.395293 4.309843 2.171017 2.509539 1.099480 22 C 2.710289 3.800120 2.393246 3.394435 1.395389 23 H 3.801253 4.881533 3.396549 4.311084 2.173329 21 22 23 21 H 0.000000 22 C 2.173709 0.000000 23 H 2.517075 1.102315 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.068932 0.032802 0.283360 2 6 0 -1.400231 1.155168 -0.248996 3 8 0 -1.842390 2.245619 0.075349 4 6 0 -0.279004 0.691306 -1.110575 5 1 0 0.085799 1.315184 -1.929700 6 6 0 -0.302413 -0.719488 -1.087676 7 1 0 0.050360 -1.378916 -1.884342 8 6 0 -1.447018 -1.125293 -0.226005 9 8 0 -1.938383 -2.191866 0.106762 10 6 0 0.935210 -0.695504 1.473323 11 1 0 -0.091442 -1.014780 1.801326 12 1 0 1.651085 -1.059661 2.262404 13 6 0 0.998253 0.822878 1.400695 14 1 0 0.001751 1.262726 1.679576 15 1 0 1.732256 1.201740 2.166082 16 6 0 1.433371 1.333216 0.071742 17 1 0 1.323921 2.418385 -0.086611 18 6 0 2.338211 0.595959 -0.692124 19 1 0 2.972760 1.089164 -1.442445 20 6 0 2.272811 -0.796954 -0.628021 21 1 0 2.853706 -1.414921 -1.327688 22 6 0 1.304422 -1.371133 0.196389 23 1 0 1.095765 -2.452304 0.145114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202250 0.8811780 0.6754269 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6036403138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002252 0.000262 0.000464 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502790437648E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000297513 0.000180666 -0.000562744 2 6 0.000044876 -0.000251554 -0.000332882 3 8 -0.000040102 -0.000087392 0.000032054 4 6 0.000884636 -0.000206287 0.000034810 5 1 -0.000272043 -0.000221223 -0.000086851 6 6 0.000499429 -0.000428366 0.000733077 7 1 -0.000185935 -0.000055968 -0.000053816 8 6 -0.000713475 0.001073398 0.000279506 9 8 0.000293744 0.000570778 0.000227177 10 6 -0.000392994 -0.000888622 -0.000326938 11 1 0.000218759 -0.000441839 -0.000459022 12 1 -0.000054195 -0.000084785 0.000092996 13 6 0.000418761 0.000269762 0.000332499 14 1 0.000273968 0.000202688 0.000146502 15 1 0.000178049 0.000025642 -0.000230350 16 6 -0.000772660 -0.000350159 -0.000388248 17 1 -0.000015703 0.000021584 -0.000005435 18 6 -0.000475762 0.000177377 0.000291737 19 1 0.000007899 0.000019236 0.000032555 20 6 0.000201500 0.000376402 -0.000219040 21 1 0.000104838 0.000048695 0.000006580 22 6 -0.000130724 0.000056920 0.000326801 23 1 0.000224644 -0.000006954 0.000129032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073398 RMS 0.000352089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749378 RMS 0.000175642 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07310 0.00082 0.00538 0.01073 0.01226 Eigenvalues --- 0.01368 0.01665 0.01868 0.01943 0.02203 Eigenvalues --- 0.02637 0.02689 0.02920 0.03287 0.03554 Eigenvalues --- 0.03731 0.03893 0.03986 0.04696 0.04796 Eigenvalues --- 0.04882 0.05031 0.05328 0.05828 0.06780 Eigenvalues --- 0.07447 0.08135 0.08596 0.09347 0.10081 Eigenvalues --- 0.10538 0.10855 0.11008 0.11826 0.13089 Eigenvalues --- 0.14635 0.15498 0.16396 0.19420 0.22412 Eigenvalues --- 0.24293 0.29878 0.31381 0.32067 0.32573 Eigenvalues --- 0.33218 0.33975 0.34469 0.34750 0.34825 Eigenvalues --- 0.35559 0.36502 0.36851 0.37347 0.40124 Eigenvalues --- 0.42431 0.44747 0.49021 0.51180 0.54431 Eigenvalues --- 0.65093 1.17763 1.186161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.59142 0.40628 -0.17250 0.15500 -0.14906 D69 D91 D9 R21 R6 1 -0.14425 0.14024 0.13933 -0.13876 -0.13549 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00947 0.01415 -0.00048 -0.07310 2 R2 -0.00224 0.01363 0.00017 0.00082 3 R3 0.00054 0.00032 0.00006 0.00538 4 R4 0.00264 -0.01830 -0.00023 0.01073 5 R5 0.01270 -0.02662 0.00012 0.01226 6 R6 0.06728 -0.13549 -0.00012 0.01368 7 R7 -0.26748 0.59142 -0.00041 0.01665 8 R8 0.01263 -0.01257 -0.00021 0.01868 9 R9 0.00162 0.00906 -0.00021 0.01943 10 R10 -0.22812 0.40628 0.00002 0.02203 11 R11 0.00053 0.00049 -0.00021 0.02637 12 R12 0.36455 0.06808 0.00017 0.02689 13 R13 0.00831 -0.00570 0.00048 0.02920 14 R14 -0.00241 0.00260 0.00017 0.03287 15 R15 0.00922 0.00608 -0.00017 0.03554 16 R16 0.02188 -0.02121 0.00012 0.03731 17 R17 -0.00142 -0.00225 0.00008 0.03893 18 R18 -0.00299 0.00588 0.00010 0.03986 19 R19 0.02695 -0.04390 0.00036 0.04696 20 R20 0.00727 -0.00602 0.00024 0.04796 21 R21 0.05804 -0.13876 -0.00008 0.04882 22 R22 -0.00280 0.00235 -0.00033 0.05031 23 R23 -0.03427 0.10489 -0.00023 0.05328 24 R24 -0.00280 0.00067 -0.00019 0.05828 25 R25 0.05629 -0.11172 0.00004 0.06780 26 R26 0.00723 -0.00147 -0.00002 0.07447 27 A1 0.01084 -0.01453 0.00000 0.08135 28 A2 -0.00050 0.00395 0.00013 0.08596 29 A3 0.00412 -0.01443 -0.00030 0.09347 30 A4 -0.00362 0.01042 0.00034 0.10081 31 A5 -0.03158 0.01315 0.00013 0.10538 32 A6 -0.00701 0.02969 0.00009 0.10855 33 A7 0.06606 -0.06788 -0.00002 0.11008 34 A8 -0.05392 0.03744 0.00041 0.11826 35 A9 0.10861 -0.07180 0.00014 0.13089 36 A10 0.00255 -0.01931 -0.00002 0.14635 37 A11 -0.05547 0.02592 0.00025 0.15498 38 A12 -0.01566 0.02131 0.00017 0.16396 39 A13 0.00173 0.00169 0.00016 0.19420 40 A14 -0.02236 0.00139 -0.00056 0.22412 41 A15 0.10554 -0.05476 -0.00035 0.24293 42 A16 0.07462 -0.04324 0.00005 0.29878 43 A17 0.00789 -0.02126 -0.00012 0.31381 44 A18 -0.00568 0.00703 -0.00003 0.32067 45 A19 0.08248 -0.02339 -0.00011 0.32573 46 A20 -0.00221 0.01415 -0.00059 0.33218 47 A21 -0.06690 0.02389 -0.00014 0.33975 48 A22 0.00160 0.00097 0.00029 0.34469 49 A23 -0.00497 -0.01165 0.00008 0.34750 50 A24 0.02782 0.00476 -0.00015 0.34825 51 A25 -0.00968 0.02246 -0.00037 0.35559 52 A26 0.00077 -0.02427 -0.00006 0.36502 53 A27 0.01146 -0.01761 0.00022 0.36851 54 A28 -0.02471 0.02294 0.00043 0.37347 55 A29 -0.09492 0.04164 -0.00038 0.40124 56 A30 0.00649 0.00849 0.00068 0.42431 57 A31 -0.00029 -0.01416 0.00039 0.44747 58 A32 -0.01230 0.02191 0.00051 0.49021 59 A33 0.00538 0.00105 0.00056 0.51180 60 A34 -0.00405 0.01544 -0.00055 0.54431 61 A35 0.00594 -0.03548 -0.00025 0.65093 62 A36 0.05946 -0.07830 -0.00044 1.17763 63 A37 0.02278 -0.01634 -0.00045 1.18616 64 A38 0.07914 -0.08857 0.000001000.00000 65 A39 -0.00075 0.01844 0.000001000.00000 66 A40 -0.04670 0.04828 0.000001000.00000 67 A41 -0.01590 0.00485 0.000001000.00000 68 A42 -0.00682 0.01802 0.000001000.00000 69 A43 -0.01779 0.02492 0.000001000.00000 70 A44 0.02805 -0.03886 0.000001000.00000 71 A45 0.02876 -0.03521 0.000001000.00000 72 A46 -0.01904 0.02200 0.000001000.00000 73 A47 -0.00580 0.01647 0.000001000.00000 74 A48 0.07584 -0.05364 0.000001000.00000 75 A49 0.06780 -0.04979 0.000001000.00000 76 A50 0.02733 -0.01868 0.000001000.00000 77 A51 -0.04778 0.02762 0.000001000.00000 78 A52 -0.00680 0.01230 0.000001000.00000 79 A53 -0.01440 0.00921 0.000001000.00000 80 D1 0.00312 0.02502 0.000001000.00000 81 D2 0.00442 0.04556 0.000001000.00000 82 D3 -0.00480 -0.02595 0.000001000.00000 83 D4 -0.00531 -0.01783 0.000001000.00000 84 D5 -0.04829 -0.00672 0.000001000.00000 85 D6 -0.19056 0.11327 0.000001000.00000 86 D7 -0.00213 -0.04871 0.000001000.00000 87 D8 -0.02927 -0.00990 0.000001000.00000 88 D9 -0.18893 0.13933 0.000001000.00000 89 D10 -0.00050 -0.02265 0.000001000.00000 90 D11 -0.02764 0.01616 0.000001000.00000 91 D12 -0.19341 0.12990 0.000001000.00000 92 D13 -0.00112 0.03216 0.000001000.00000 93 D14 -0.07922 0.07136 0.000001000.00000 94 D15 -0.00034 -0.03510 0.000001000.00000 95 D16 0.19195 -0.13284 0.000001000.00000 96 D17 0.11385 -0.09364 0.000001000.00000 97 D18 -0.12085 0.05793 0.000001000.00000 98 D19 0.07144 -0.03982 0.000001000.00000 99 D20 -0.00666 -0.00062 0.000001000.00000 100 D21 0.03716 -0.01308 0.000001000.00000 101 D22 0.01831 -0.00977 0.000001000.00000 102 D23 0.01585 0.00482 0.000001000.00000 103 D24 0.03297 -0.02027 0.000001000.00000 104 D25 0.01412 -0.01696 0.000001000.00000 105 D26 0.01166 -0.00238 0.000001000.00000 106 D27 0.01680 -0.01138 0.000001000.00000 107 D28 -0.00205 -0.00806 0.000001000.00000 108 D29 -0.00451 0.00652 0.000001000.00000 109 D30 0.00398 -0.00537 0.000001000.00000 110 D31 0.00461 -0.01575 0.000001000.00000 111 D32 -0.06054 0.01150 0.000001000.00000 112 D33 0.19513 -0.10467 0.000001000.00000 113 D34 0.19577 -0.11506 0.000001000.00000 114 D35 0.13061 -0.08781 0.000001000.00000 115 D36 0.03044 -0.01439 0.000001000.00000 116 D37 0.03108 -0.02477 0.000001000.00000 117 D38 -0.00535 0.00454 0.000001000.00000 118 D39 0.01495 -0.00300 0.000001000.00000 119 D40 0.01427 -0.00129 0.000001000.00000 120 D41 -0.02178 0.01065 0.000001000.00000 121 D42 -0.00148 0.00311 0.000001000.00000 122 D43 -0.00216 0.00482 0.000001000.00000 123 D44 -0.01814 -0.00207 0.000001000.00000 124 D45 0.00216 -0.00961 0.000001000.00000 125 D46 0.00148 -0.00790 0.000001000.00000 126 D47 0.06973 -0.02058 0.000001000.00000 127 D48 0.08428 -0.04422 0.000001000.00000 128 D49 0.07595 -0.02767 0.000001000.00000 129 D50 -0.02698 -0.01180 0.000001000.00000 130 D51 -0.03973 0.02099 0.000001000.00000 131 D52 -0.02114 -0.02763 0.000001000.00000 132 D53 -0.04616 -0.01171 0.000001000.00000 133 D54 -0.03616 -0.01379 0.000001000.00000 134 D55 -0.03684 -0.05446 0.000001000.00000 135 D56 -0.05638 0.01345 0.000001000.00000 136 D57 -0.04637 0.01138 0.000001000.00000 137 D58 -0.04706 -0.02930 0.000001000.00000 138 D59 -0.05537 0.03796 0.000001000.00000 139 D60 -0.04537 0.03588 0.000001000.00000 140 D61 -0.04606 -0.00480 0.000001000.00000 141 D62 0.08057 -0.02050 0.000001000.00000 142 D63 0.19282 -0.10382 0.000001000.00000 143 D64 0.00958 0.02658 0.000001000.00000 144 D65 0.07604 -0.03247 0.000001000.00000 145 D66 0.18829 -0.11579 0.000001000.00000 146 D67 0.00505 0.01461 0.000001000.00000 147 D68 0.06958 -0.06093 0.000001000.00000 148 D69 0.18183 -0.14425 0.000001000.00000 149 D70 -0.00141 -0.01385 0.000001000.00000 150 D71 0.00417 0.01519 0.000001000.00000 151 D72 0.06183 -0.04035 0.000001000.00000 152 D73 -0.11353 0.15500 0.000001000.00000 153 D74 0.00778 -0.02390 0.000001000.00000 154 D75 0.06545 -0.07945 0.000001000.00000 155 D76 -0.10991 0.11590 0.000001000.00000 156 D77 0.00021 -0.01346 0.000001000.00000 157 D78 0.05787 -0.06901 0.000001000.00000 158 D79 -0.11748 0.12634 0.000001000.00000 159 D80 0.07059 -0.01345 0.000001000.00000 160 D81 0.04490 -0.03689 0.000001000.00000 161 D82 0.17886 -0.14906 0.000001000.00000 162 D83 0.15317 -0.17250 0.000001000.00000 163 D84 -0.00156 0.05878 0.000001000.00000 164 D85 -0.02724 0.03535 0.000001000.00000 165 D86 0.00875 0.04780 0.000001000.00000 166 D87 -0.01624 0.02470 0.000001000.00000 167 D88 -0.01336 0.01875 0.000001000.00000 168 D89 -0.03835 -0.00435 0.000001000.00000 169 D90 -0.03707 0.05346 0.000001000.00000 170 D91 -0.15663 0.14024 0.000001000.00000 171 D92 0.03384 0.00283 0.000001000.00000 172 D93 -0.06566 0.03557 0.000001000.00000 173 D94 -0.18523 0.12235 0.000001000.00000 174 D95 0.00524 -0.01507 0.000001000.00000 RFO step: Lambda0=3.137162512D-06 Lambda=-8.80206254D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01759535 RMS(Int)= 0.00020946 Iteration 2 RMS(Cart)= 0.00024491 RMS(Int)= 0.00009073 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66597 -0.00062 0.00000 -0.00336 -0.00345 2.66252 R2 2.66405 -0.00052 0.00000 -0.00210 -0.00209 2.66196 R3 2.30654 0.00000 0.00000 0.00005 0.00005 2.30659 R4 2.81223 -0.00031 0.00000 -0.00146 -0.00153 2.81070 R5 2.06428 -0.00001 0.00000 -0.00014 -0.00014 2.06414 R6 2.66673 -0.00041 0.00000 -0.00421 -0.00426 2.66247 R7 4.11516 -0.00024 0.00000 0.00462 0.00455 4.11971 R8 2.06488 0.00005 0.00000 0.00008 0.00008 2.06497 R9 2.81390 -0.00075 0.00000 -0.00444 -0.00443 2.80947 R10 4.07734 -0.00013 0.00000 0.01425 0.01419 4.09153 R11 2.30651 -0.00049 0.00000 0.00023 0.00023 2.30674 R12 4.61336 -0.00004 0.00000 0.02098 0.02107 4.63443 R13 2.12419 -0.00008 0.00000 0.00031 0.00041 2.12460 R14 2.12771 -0.00004 0.00000 0.00103 0.00103 2.12874 R15 2.87508 0.00039 0.00000 0.00208 0.00213 2.87720 R16 2.81775 -0.00048 0.00000 -0.00264 -0.00270 2.81505 R17 2.12479 -0.00013 0.00000 -0.00013 -0.00013 2.12466 R18 2.12803 0.00003 0.00000 -0.00007 -0.00007 2.12796 R19 2.81302 0.00043 0.00000 0.00217 0.00221 2.81524 R20 2.08269 0.00002 0.00000 0.00007 0.00007 2.08276 R21 2.63600 -0.00034 0.00000 -0.00266 -0.00263 2.63337 R22 2.07774 0.00000 0.00000 0.00008 0.00008 2.07782 R23 2.63791 0.00008 0.00000 0.00274 0.00279 2.64070 R24 2.07772 0.00002 0.00000 -0.00001 -0.00001 2.07771 R25 2.63690 0.00041 0.00000 -0.00148 -0.00147 2.63544 R26 2.08307 0.00001 0.00000 -0.00028 -0.00028 2.08280 A1 1.88399 -0.00012 0.00000 -0.00033 -0.00027 1.88372 A2 2.02503 -0.00010 0.00000 0.00071 0.00072 2.02575 A3 1.90457 -0.00001 0.00000 -0.00183 -0.00187 1.90270 A4 2.35358 0.00011 0.00000 0.00114 0.00115 2.35473 A5 2.10334 -0.00014 0.00000 0.00069 0.00070 2.10404 A6 1.86473 0.00003 0.00000 0.00244 0.00248 1.86722 A7 1.75813 0.00011 0.00000 -0.01598 -0.01605 1.74208 A8 2.20022 0.00001 0.00000 -0.00070 -0.00074 2.19948 A9 1.54696 0.00006 0.00000 0.01015 0.01030 1.55726 A10 1.87436 0.00001 0.00000 -0.00112 -0.00128 1.87308 A11 2.19709 -0.00002 0.00000 0.00115 0.00110 2.19819 A12 1.86983 -0.00017 0.00000 -0.00206 -0.00207 1.86776 A13 1.87469 0.00012 0.00000 0.00294 0.00284 1.87754 A14 2.10088 0.00011 0.00000 -0.00068 -0.00060 2.10028 A15 1.58200 -0.00005 0.00000 -0.00559 -0.00549 1.57651 A16 1.71708 0.00011 0.00000 0.00685 0.00676 1.72384 A17 1.90108 0.00028 0.00000 0.00195 0.00188 1.90296 A18 2.02834 -0.00010 0.00000 -0.00189 -0.00181 2.02653 A19 1.47839 0.00042 0.00000 0.03059 0.03071 1.50910 A20 2.35373 -0.00017 0.00000 -0.00003 -0.00005 2.35369 A21 1.61219 0.00011 0.00000 0.00590 0.00556 1.61776 A22 1.60749 -0.00039 0.00000 -0.03173 -0.03159 1.57590 A23 1.85911 0.00003 0.00000 -0.00439 -0.00435 1.85476 A24 1.91266 0.00001 0.00000 0.00967 0.00992 1.92258 A25 1.92553 0.00007 0.00000 0.00354 0.00324 1.92877 A26 1.90698 0.00001 0.00000 -0.00436 -0.00442 1.90256 A27 1.87149 -0.00010 0.00000 -0.00277 -0.00271 1.86878 A28 1.98347 -0.00002 0.00000 -0.00231 -0.00235 1.98112 A29 1.85218 -0.00019 0.00000 -0.01712 -0.01747 1.83471 A30 1.91967 0.00000 0.00000 0.00037 0.00044 1.92011 A31 1.90744 0.00006 0.00000 -0.00242 -0.00244 1.90500 A32 1.97891 -0.00011 0.00000 0.00306 0.00298 1.98189 A33 1.85197 -0.00003 0.00000 0.00071 0.00070 1.85266 A34 1.92450 0.00001 0.00000 -0.00184 -0.00187 1.92263 A35 1.87646 0.00008 0.00000 -0.00006 0.00002 1.87648 A36 1.72521 0.00013 0.00000 -0.00075 -0.00094 1.72427 A37 1.70534 0.00005 0.00000 0.00162 0.00166 1.70700 A38 1.62779 -0.00007 0.00000 -0.00334 -0.00325 1.62455 A39 2.02284 0.00009 0.00000 -0.00136 -0.00134 2.02151 A40 2.09127 -0.00003 0.00000 0.00081 0.00081 2.09209 A41 2.10151 -0.00011 0.00000 0.00157 0.00156 2.10307 A42 2.10712 -0.00007 0.00000 0.00055 0.00056 2.10768 A43 2.06219 0.00010 0.00000 0.00022 0.00020 2.06239 A44 2.10132 -0.00002 0.00000 -0.00091 -0.00091 2.10041 A45 2.10234 0.00004 0.00000 -0.00124 -0.00123 2.10112 A46 2.06036 -0.00014 0.00000 0.00120 0.00116 2.06152 A47 2.10756 0.00009 0.00000 0.00051 0.00053 2.10808 A48 1.76033 0.00006 0.00000 -0.00465 -0.00483 1.75550 A49 1.61176 -0.00012 0.00000 0.00172 0.00177 1.61353 A50 1.69872 0.00012 0.00000 0.00285 0.00293 1.70165 A51 2.08443 0.00014 0.00000 0.00085 0.00091 2.08534 A52 2.02348 -0.00024 0.00000 -0.00096 -0.00100 2.02248 A53 2.10305 0.00009 0.00000 0.00013 0.00013 2.10318 D1 3.11355 -0.00003 0.00000 0.01054 0.01058 3.12412 D2 -0.02559 0.00004 0.00000 0.00428 0.00424 -0.02135 D3 0.03280 -0.00007 0.00000 -0.00469 -0.00468 0.02812 D4 -3.10118 -0.00005 0.00000 -0.00838 -0.00843 -3.10961 D5 1.61577 0.00017 0.00000 0.01186 0.01159 1.62736 D6 2.68138 -0.00017 0.00000 0.00229 0.00238 2.68376 D7 0.00813 0.00001 0.00000 -0.00210 -0.00205 0.00608 D8 -1.94735 -0.00006 0.00000 0.00477 0.00498 -1.94237 D9 -0.45709 -0.00008 0.00000 -0.00565 -0.00566 -0.46275 D10 -3.13034 0.00010 0.00000 -0.01004 -0.01010 -3.14044 D11 1.19736 0.00003 0.00000 -0.00316 -0.00306 1.19430 D12 2.65003 -0.00019 0.00000 -0.00436 -0.00430 2.64573 D13 0.01164 -0.00005 0.00000 -0.00079 -0.00083 0.01082 D14 -1.81859 -0.00016 0.00000 -0.00882 -0.00872 -1.82731 D15 0.01032 0.00005 0.00000 -0.00962 -0.00962 0.00070 D16 -2.62806 0.00019 0.00000 -0.00605 -0.00615 -2.63421 D17 1.82490 0.00009 0.00000 -0.01408 -0.01404 1.81086 D18 -1.75900 -0.00004 0.00000 -0.02181 -0.02186 -1.78086 D19 1.88580 0.00009 0.00000 -0.01823 -0.01839 1.86741 D20 0.05557 -0.00001 0.00000 -0.02626 -0.02628 0.02929 D21 0.82482 0.00024 0.00000 0.01846 0.01849 0.84331 D22 -1.23206 0.00010 0.00000 0.01965 0.01969 -1.21237 D23 2.93427 0.00021 0.00000 0.01845 0.01848 2.95275 D24 2.93359 0.00012 0.00000 0.01989 0.01987 2.95346 D25 0.87671 -0.00002 0.00000 0.02108 0.02107 0.89778 D26 -1.24014 0.00009 0.00000 0.01988 0.01986 -1.22028 D27 -1.12325 0.00016 0.00000 0.02273 0.02272 -1.10053 D28 3.10305 0.00002 0.00000 0.02392 0.02392 3.12697 D29 0.98620 0.00013 0.00000 0.02273 0.02271 1.00891 D30 -0.02780 0.00008 0.00000 0.00342 0.00344 -0.02436 D31 3.10417 0.00006 0.00000 0.00809 0.00818 3.11234 D32 -1.51507 -0.00041 0.00000 -0.03097 -0.03098 -1.54605 D33 -2.69942 0.00024 0.00000 0.00609 0.00605 -2.69336 D34 0.43255 0.00022 0.00000 0.01076 0.01079 0.44334 D35 2.09650 -0.00024 0.00000 -0.02829 -0.02837 2.06813 D36 1.91334 0.00021 0.00000 0.00868 0.00857 1.92191 D37 -1.23788 0.00019 0.00000 0.01335 0.01330 -1.22458 D38 1.01885 0.00016 0.00000 0.02410 0.02422 1.04306 D39 -1.08550 0.00004 0.00000 0.02355 0.02362 -1.06188 D40 3.08313 -0.00004 0.00000 0.02276 0.02279 3.10593 D41 -3.02755 0.00016 0.00000 0.02383 0.02390 -3.00364 D42 1.15129 0.00004 0.00000 0.02327 0.02331 1.17460 D43 -0.96326 -0.00005 0.00000 0.02249 0.02248 -0.94078 D44 -0.91837 0.00027 0.00000 0.02283 0.02298 -0.89539 D45 -3.02272 0.00015 0.00000 0.02228 0.02239 -3.00033 D46 1.14591 0.00007 0.00000 0.02149 0.02156 1.16747 D47 -1.89051 0.00004 0.00000 0.04446 0.04404 -1.84647 D48 0.00828 0.00032 0.00000 0.04630 0.04618 0.05446 D49 2.36569 0.00011 0.00000 0.04380 0.04391 2.40960 D50 -2.72282 -0.00011 0.00000 -0.03461 -0.03448 -2.75730 D51 1.49942 -0.00014 0.00000 -0.03207 -0.03199 1.46743 D52 -0.69720 -0.00017 0.00000 -0.03852 -0.03846 -0.73566 D53 -0.01196 0.00011 0.00000 -0.02817 -0.02804 -0.04001 D54 2.01458 0.00010 0.00000 -0.02850 -0.02836 1.98622 D55 -2.17574 0.00018 0.00000 -0.02827 -0.02811 -2.20385 D56 -2.04287 0.00006 0.00000 -0.02588 -0.02588 -2.06874 D57 -0.01632 0.00006 0.00000 -0.02621 -0.02620 -0.04252 D58 2.07654 0.00013 0.00000 -0.02598 -0.02594 2.05060 D59 2.15112 0.00019 0.00000 -0.01779 -0.01784 2.13328 D60 -2.10553 0.00019 0.00000 -0.01812 -0.01816 -2.12369 D61 -0.01267 0.00026 0.00000 -0.01790 -0.01790 -0.03057 D62 1.01466 0.00000 0.00000 0.02357 0.02367 1.03832 D63 2.74219 -0.00006 0.00000 0.02306 0.02311 2.76530 D64 -0.79619 -0.00010 0.00000 0.02313 0.02323 -0.77296 D65 3.03252 0.00002 0.00000 0.01866 0.01867 3.05119 D66 -1.52313 -0.00005 0.00000 0.01814 0.01812 -1.50502 D67 1.22167 -0.00008 0.00000 0.01822 0.01824 1.23991 D68 -1.14142 -0.00005 0.00000 0.00982 0.00981 -1.13161 D69 0.58611 -0.00011 0.00000 0.00931 0.00926 0.59537 D70 -2.95227 -0.00015 0.00000 0.00938 0.00938 -2.94289 D71 1.16035 -0.00026 0.00000 0.01242 0.01246 1.17281 D72 2.95963 -0.00011 0.00000 0.01350 0.01350 2.97312 D73 -0.56675 -0.00025 0.00000 0.01660 0.01666 -0.55009 D74 -1.00080 -0.00018 0.00000 0.01109 0.01114 -0.98966 D75 0.79848 -0.00003 0.00000 0.01217 0.01217 0.81065 D76 -2.72790 -0.00017 0.00000 0.01528 0.01534 -2.71256 D77 -3.01241 -0.00020 0.00000 0.01125 0.01128 -3.00113 D78 -1.21314 -0.00004 0.00000 0.01233 0.01231 -1.20082 D79 1.54367 -0.00019 0.00000 0.01543 0.01548 1.55915 D80 1.78977 -0.00002 0.00000 -0.00258 -0.00248 1.78729 D81 -1.18292 -0.00010 0.00000 -0.00155 -0.00143 -1.18435 D82 -2.71076 0.00009 0.00000 -0.00530 -0.00538 -2.71614 D83 0.59973 0.00000 0.00000 -0.00427 -0.00433 0.59540 D84 0.02856 -0.00002 0.00000 -0.00271 -0.00272 0.02584 D85 -2.94414 -0.00010 0.00000 -0.00168 -0.00166 -2.94580 D86 2.97176 0.00005 0.00000 -0.00394 -0.00397 2.96778 D87 0.00092 0.00011 0.00000 -0.00708 -0.00709 -0.00617 D88 -0.00153 -0.00003 0.00000 -0.00307 -0.00307 -0.00460 D89 -2.97236 0.00003 0.00000 -0.00620 -0.00619 -2.97855 D90 1.20785 -0.00014 0.00000 -0.00104 -0.00117 1.20668 D91 -0.60491 -0.00017 0.00000 0.00319 0.00324 -0.60168 D92 2.95183 -0.00005 0.00000 0.00335 0.00336 2.95519 D93 -1.76245 -0.00007 0.00000 -0.00401 -0.00412 -1.76657 D94 2.70797 -0.00010 0.00000 0.00022 0.00028 2.70825 D95 -0.01848 0.00001 0.00000 0.00038 0.00041 -0.01807 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.082142 0.001800 NO RMS Displacement 0.017662 0.001200 NO Predicted change in Energy=-4.457969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.467083 -1.273385 1.133348 2 6 0 -2.757373 0.087050 0.909568 3 8 0 -3.359315 0.661031 1.802911 4 6 0 -2.222214 0.484456 -0.420058 5 1 0 -2.671884 1.310734 -0.975192 6 6 0 -1.620508 -0.659751 -0.980227 7 1 0 -1.521577 -0.875396 -2.046893 8 6 0 -1.797483 -1.766627 -0.003596 9 8 0 -1.504120 -2.951340 0.017513 10 6 0 0.675429 -0.296177 0.659319 11 1 0 0.283939 -1.217380 1.171328 12 1 0 1.780028 -0.259341 0.877178 13 6 0 0.014037 0.946996 1.238321 14 1 0 -0.743726 0.653275 2.015253 15 1 0 0.789842 1.562449 1.774394 16 6 0 -0.617626 1.819406 0.209107 17 1 0 -1.246660 2.638316 0.594377 18 6 0 -0.071908 1.889139 -1.071216 19 1 0 -0.239609 2.770563 -1.706782 20 6 0 0.513352 0.736763 -1.602462 21 1 0 0.807242 0.699767 -2.661287 22 6 0 0.524750 -0.416139 -0.817838 23 1 0 0.813084 -1.386583 -1.253586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408946 0.000000 3 O 2.233015 1.220593 0.000000 4 C 2.358609 1.487358 2.503151 0.000000 5 H 3.341490 2.248784 2.934711 1.092296 0.000000 6 C 2.358057 2.328412 3.537481 1.408918 2.233434 7 H 3.341603 3.345767 4.534190 2.233088 2.692752 8 C 1.408650 2.278460 3.405336 2.328350 3.343460 9 O 2.233365 3.405616 4.436059 3.537206 4.529283 10 C 3.324910 3.463180 4.301536 3.189166 4.056882 11 H 2.751855 3.319583 4.147364 3.421923 4.442499 12 H 4.373999 4.550719 5.302539 4.272470 5.071088 13 C 3.331226 2.920325 3.432207 2.822230 3.499445 14 H 2.731252 2.365993 2.624206 2.853974 3.618398 15 H 4.365828 3.937951 4.246042 3.879454 4.427993 16 C 3.720224 2.840813 3.376226 2.180055 2.425136 17 H 4.132957 2.981704 3.135845 2.572916 2.501457 18 C 4.538559 3.792459 4.536066 2.649708 2.665266 19 H 5.420470 4.515049 5.147877 3.288262 2.929554 20 C 4.517559 4.174932 5.157504 2.990829 3.296761 21 H 5.386445 5.082608 6.106616 3.774529 3.914143 22 C 3.673291 3.742922 4.807763 2.918067 3.636663 23 H 4.058296 4.427076 5.562716 3.661775 4.415657 6 7 8 9 10 6 C 0.000000 7 H 1.092734 0.000000 8 C 1.486708 2.246214 0.000000 9 O 2.502081 2.927733 1.220677 0.000000 10 C 2.844578 3.533542 2.952452 3.494601 0.000000 11 H 2.926953 3.705912 2.452435 2.745007 1.124292 12 H 3.895372 4.453124 3.980736 4.332610 1.126481 13 C 3.189879 4.058553 3.491090 4.358003 1.522551 14 H 3.386102 4.409413 3.322963 4.190753 2.180371 15 H 4.282043 5.088023 4.575833 5.359401 2.170478 16 C 2.926859 3.628859 3.781129 4.856191 2.519995 17 H 3.673743 4.404323 4.479342 5.625239 3.508546 18 C 2.983836 3.270495 4.181153 5.163990 2.885978 19 H 3.768530 3.879708 5.090570 6.108384 3.980028 20 C 2.625030 2.633915 3.763414 4.505176 2.491764 21 H 3.250880 2.877849 4.464416 5.084186 3.469251 22 C 2.165144 2.430832 2.807058 3.352815 1.489661 23 H 2.554483 2.518192 2.919241 3.071415 2.206160 11 12 13 14 15 11 H 0.000000 12 H 1.800734 0.000000 13 C 2.182168 2.168962 0.000000 14 H 2.295137 2.915033 1.124322 0.000000 15 H 2.889130 2.259289 1.126068 1.799011 0.000000 16 C 3.310703 3.242878 1.489758 2.153584 2.120640 17 H 4.188317 4.199671 2.205581 2.492432 2.587908 18 C 3.847867 3.441202 2.495792 3.391900 2.991126 19 H 4.945837 4.464986 3.473236 4.311680 3.825950 20 C 3.400766 2.957246 2.891982 3.830806 3.487314 21 H 4.317202 3.793011 3.987134 4.927239 4.518826 22 C 2.157952 2.115039 2.519277 3.283152 3.271812 23 H 2.487736 2.597270 3.506233 4.155718 4.226819 16 17 18 19 20 16 C 0.000000 17 H 1.102148 0.000000 18 C 1.393519 2.171522 0.000000 19 H 2.172148 2.515348 1.099535 0.000000 20 C 2.394370 3.397006 1.397398 2.171215 0.000000 21 H 3.394554 4.309969 2.171598 2.509018 1.099478 22 C 2.712435 3.802886 2.394683 3.395517 1.394614 23 H 3.803258 4.884397 3.398062 4.312240 2.172591 21 22 23 21 H 0.000000 22 C 2.173327 0.000000 23 H 2.516846 1.102168 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.067560 0.017646 0.279189 2 6 0 -1.409665 1.147021 -0.246944 3 8 0 -1.855040 2.232438 0.089746 4 6 0 -0.287622 0.694881 -1.112289 5 1 0 0.073590 1.325472 -1.927760 6 6 0 -0.297343 -0.713911 -1.096162 7 1 0 0.056059 -1.367056 -1.897770 8 6 0 -1.434050 -1.131269 -0.233602 9 8 0 -1.911478 -2.203243 0.102531 10 6 0 0.950063 -0.726654 1.460288 11 1 0 -0.058290 -1.093247 1.796244 12 1 0 1.687993 -1.078112 2.235463 13 6 0 0.966362 0.795108 1.414064 14 1 0 -0.046851 1.199233 1.686429 15 1 0 1.678165 1.180824 2.196745 16 6 0 1.402769 1.346172 0.100574 17 1 0 1.272061 2.432530 -0.031613 18 6 0 2.325130 0.645410 -0.674073 19 1 0 2.952803 1.167443 -1.410610 20 6 0 2.287797 -0.751116 -0.641795 21 1 0 2.882156 -1.339967 -1.355128 22 6 0 1.334030 -1.364502 0.170013 23 1 0 1.150108 -2.448680 0.095829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202412 0.8833483 0.6769964 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7717883224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006690 0.000422 -0.005716 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502982714403E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000791214 -0.000927405 0.000918531 2 6 -0.000317421 0.000859413 0.000284248 3 8 -0.000506751 0.000060470 -0.000024648 4 6 -0.000242163 0.001029048 -0.000827058 5 1 0.000128591 0.000197279 0.000073597 6 6 -0.000568861 -0.000160542 -0.001088180 7 1 0.000303753 0.000140393 -0.000054459 8 6 0.000708514 -0.001573821 0.000635942 9 8 0.000169541 0.000174709 0.000035227 10 6 0.000120924 0.000286817 0.000329309 11 1 -0.000504910 0.000390654 -0.000532859 12 1 0.000008771 -0.000198624 0.000119116 13 6 0.000109610 -0.000272507 0.000125524 14 1 0.000586268 0.000145724 0.000378241 15 1 0.000060885 0.000100166 -0.000236595 16 6 0.000713850 -0.000282325 0.000281572 17 1 -0.000124408 -0.000104766 -0.000070621 18 6 -0.000526717 -0.000227438 0.000100362 19 1 -0.000046973 -0.000038289 -0.000011426 20 6 0.000111663 -0.000073606 0.000271822 21 1 0.000000580 0.000014493 0.000010328 22 6 0.000667702 0.000566662 -0.000658457 23 1 -0.000061234 -0.000106507 -0.000059517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573821 RMS 0.000457630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448664 RMS 0.000255714 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 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07328 0.00143 0.00536 0.01074 0.01227 Eigenvalues --- 0.01369 0.01660 0.01861 0.01936 0.02204 Eigenvalues --- 0.02654 0.02685 0.02911 0.03285 0.03558 Eigenvalues --- 0.03737 0.03893 0.03988 0.04690 0.04793 Eigenvalues --- 0.04882 0.05029 0.05325 0.05823 0.06776 Eigenvalues --- 0.07443 0.08134 0.08592 0.09348 0.10071 Eigenvalues --- 0.10535 0.10853 0.11011 0.11823 0.13074 Eigenvalues --- 0.14647 0.15491 0.16374 0.19433 0.22385 Eigenvalues --- 0.24294 0.29861 0.31375 0.32067 0.32569 Eigenvalues --- 0.33209 0.33966 0.34470 0.34749 0.34823 Eigenvalues --- 0.35564 0.36501 0.36849 0.37324 0.40080 Eigenvalues --- 0.42415 0.44721 0.49012 0.51199 0.54479 Eigenvalues --- 0.65093 1.17760 1.186221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.59158 0.40785 -0.17293 0.15830 -0.14954 D69 D91 D9 R21 R6 1 -0.14146 0.14029 0.13858 -0.13848 -0.13558 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00951 0.01445 0.00044 -0.07328 2 R2 -0.00195 0.01341 0.00001 0.00143 3 R3 0.00052 0.00032 0.00003 0.00536 4 R4 0.00270 -0.01770 -0.00020 0.01074 5 R5 0.01292 -0.02660 0.00018 0.01227 6 R6 0.06843 -0.13558 0.00002 0.01369 7 R7 -0.27332 0.59158 0.00000 0.01660 8 R8 0.01282 -0.01256 -0.00022 0.01861 9 R9 0.00281 0.00937 -0.00028 0.01936 10 R10 -0.23452 0.40785 0.00009 0.02204 11 R11 0.00049 0.00049 0.00036 0.02654 12 R12 0.35741 0.07194 0.00014 0.02685 13 R13 0.00885 -0.00628 0.00032 0.02911 14 R14 -0.00260 0.00277 0.00014 0.03285 15 R15 0.00924 0.00597 -0.00037 0.03558 16 R16 0.02165 -0.02075 0.00038 0.03737 17 R17 -0.00143 -0.00224 0.00002 0.03893 18 R18 -0.00303 0.00585 -0.00013 0.03988 19 R19 0.02779 -0.04450 0.00019 0.04690 20 R20 0.00738 -0.00600 0.00020 0.04793 21 R21 0.05901 -0.13848 -0.00002 0.04882 22 R22 -0.00286 0.00236 0.00030 0.05029 23 R23 -0.03475 0.10512 -0.00031 0.05325 24 R24 -0.00285 0.00066 -0.00005 0.05823 25 R25 0.05722 -0.11240 0.00009 0.06776 26 R26 0.00737 -0.00148 0.00039 0.07443 27 A1 0.01099 -0.01482 0.00007 0.08134 28 A2 -0.00038 0.00382 -0.00005 0.08592 29 A3 0.00408 -0.01393 -0.00009 0.09348 30 A4 -0.00369 0.01020 0.00003 0.10071 31 A5 -0.03124 0.01262 0.00028 0.10535 32 A6 -0.00654 0.02893 -0.00013 0.10853 33 A7 0.06781 -0.06885 0.00002 0.11011 34 A8 -0.05472 0.03794 -0.00047 0.11823 35 A9 0.10877 -0.07050 -0.00054 0.13074 36 A10 0.00289 -0.01996 -0.00008 0.14647 37 A11 -0.05618 0.02572 0.00013 0.15491 38 A12 -0.01656 0.02196 0.00042 0.16374 39 A13 0.00185 0.00231 0.00108 0.19433 40 A14 -0.02199 0.00134 -0.00071 0.22385 41 A15 0.10643 -0.05551 0.00095 0.24294 42 A16 0.07480 -0.04326 -0.00033 0.29861 43 A17 0.00817 -0.02149 0.00017 0.31375 44 A18 -0.00543 0.00714 0.00015 0.32067 45 A19 0.07915 -0.01933 -0.00032 0.32569 46 A20 -0.00274 0.01431 -0.00008 0.33209 47 A21 -0.07030 0.02573 -0.00008 0.33966 48 A22 0.00725 -0.00355 -0.00008 0.34470 49 A23 -0.00445 -0.01141 -0.00002 0.34749 50 A24 0.02852 0.00480 0.00006 0.34823 51 A25 -0.01184 0.02255 0.00012 0.35564 52 A26 0.00094 -0.02487 0.00006 0.36501 53 A27 0.01254 -0.01841 0.00011 0.36849 54 A28 -0.02487 0.02341 -0.00013 0.37324 55 A29 -0.09189 0.03897 0.00034 0.40080 56 A30 0.00654 0.00877 -0.00063 0.42415 57 A31 -0.00017 -0.01409 0.00034 0.44721 58 A32 -0.01259 0.02125 -0.00002 0.49012 59 A33 0.00546 0.00079 -0.00130 0.51199 60 A34 -0.00420 0.01552 0.00188 0.54479 61 A35 0.00619 -0.03500 0.00039 0.65093 62 A36 0.05936 -0.07853 -0.00023 1.17760 63 A37 0.02375 -0.01631 0.00046 1.18622 64 A38 0.07983 -0.08829 0.000001000.00000 65 A39 -0.00070 0.01851 0.000001000.00000 66 A40 -0.04655 0.04777 0.000001000.00000 67 A41 -0.01626 0.00474 0.000001000.00000 68 A42 -0.00700 0.01785 0.000001000.00000 69 A43 -0.01788 0.02539 0.000001000.00000 70 A44 0.02849 -0.03913 0.000001000.00000 71 A45 0.02911 -0.03506 0.000001000.00000 72 A46 -0.01920 0.02147 0.000001000.00000 73 A47 -0.00594 0.01683 0.000001000.00000 74 A48 0.07542 -0.05351 0.000001000.00000 75 A49 0.06824 -0.04976 0.000001000.00000 76 A50 0.02878 -0.01856 0.000001000.00000 77 A51 -0.04773 0.02721 0.000001000.00000 78 A52 -0.00702 0.01210 0.000001000.00000 79 A53 -0.01481 0.00972 0.000001000.00000 80 D1 0.00196 0.02647 0.000001000.00000 81 D2 0.00382 0.04609 0.000001000.00000 82 D3 -0.00431 -0.02681 0.000001000.00000 83 D4 -0.00461 -0.01907 0.000001000.00000 84 D5 -0.05202 -0.00507 0.000001000.00000 85 D6 -0.19256 0.11374 0.000001000.00000 86 D7 -0.00167 -0.04885 0.000001000.00000 87 D8 -0.02974 -0.00864 0.000001000.00000 88 D9 -0.19020 0.13858 0.000001000.00000 89 D10 0.00070 -0.02401 0.000001000.00000 90 D11 -0.02737 0.01621 0.000001000.00000 91 D12 -0.19445 0.12956 0.000001000.00000 92 D13 -0.00123 0.03173 0.000001000.00000 93 D14 -0.07924 0.07037 0.000001000.00000 94 D15 0.00072 -0.03561 0.000001000.00000 95 D16 0.19394 -0.13345 0.000001000.00000 96 D17 0.11594 -0.09480 0.000001000.00000 97 D18 -0.11970 0.05593 0.000001000.00000 98 D19 0.07352 -0.04191 0.000001000.00000 99 D20 -0.00449 -0.00326 0.000001000.00000 100 D21 0.03545 -0.01048 0.000001000.00000 101 D22 0.01628 -0.00712 0.000001000.00000 102 D23 0.01395 0.00750 0.000001000.00000 103 D24 0.03063 -0.01731 0.000001000.00000 104 D25 0.01146 -0.01395 0.000001000.00000 105 D26 0.00913 0.00067 0.000001000.00000 106 D27 0.01440 -0.00820 0.000001000.00000 107 D28 -0.00477 -0.00484 0.000001000.00000 108 D29 -0.00709 0.00978 0.000001000.00000 109 D30 0.00371 -0.00452 0.000001000.00000 110 D31 0.00409 -0.01437 0.000001000.00000 111 D32 -0.05617 0.00775 0.000001000.00000 112 D33 0.19593 -0.10377 0.000001000.00000 113 D34 0.19631 -0.11362 0.000001000.00000 114 D35 0.13605 -0.09150 0.000001000.00000 115 D36 0.03012 -0.01258 0.000001000.00000 116 D37 0.03050 -0.02243 0.000001000.00000 117 D38 -0.00784 0.00816 0.000001000.00000 118 D39 0.01270 0.00077 0.000001000.00000 119 D40 0.01176 0.00224 0.000001000.00000 120 D41 -0.02468 0.01392 0.000001000.00000 121 D42 -0.00414 0.00653 0.000001000.00000 122 D43 -0.00509 0.00800 0.000001000.00000 123 D44 -0.02019 0.00087 0.000001000.00000 124 D45 0.00035 -0.00653 0.000001000.00000 125 D46 -0.00059 -0.00506 0.000001000.00000 126 D47 0.06207 -0.01326 0.000001000.00000 127 D48 0.07597 -0.03662 0.000001000.00000 128 D49 0.06994 -0.02113 0.000001000.00000 129 D50 -0.02015 -0.01700 0.000001000.00000 130 D51 -0.03369 0.01653 0.000001000.00000 131 D52 -0.01380 -0.03370 0.000001000.00000 132 D53 -0.04103 -0.01719 0.000001000.00000 133 D54 -0.03085 -0.01940 0.000001000.00000 134 D55 -0.03131 -0.05993 0.000001000.00000 135 D56 -0.05231 0.00825 0.000001000.00000 136 D57 -0.04214 0.00605 0.000001000.00000 137 D58 -0.04260 -0.03449 0.000001000.00000 138 D59 -0.05293 0.03377 0.000001000.00000 139 D60 -0.04275 0.03157 0.000001000.00000 140 D61 -0.04322 -0.00897 0.000001000.00000 141 D62 0.07779 -0.01646 0.000001000.00000 142 D63 0.19055 -0.09990 0.000001000.00000 143 D64 0.00562 0.03038 0.000001000.00000 144 D65 0.07340 -0.02863 0.000001000.00000 145 D66 0.18616 -0.11207 0.000001000.00000 146 D67 0.00123 0.01821 0.000001000.00000 147 D68 0.06796 -0.05801 0.000001000.00000 148 D69 0.18073 -0.14146 0.000001000.00000 149 D70 -0.00421 -0.01118 0.000001000.00000 150 D71 0.00212 0.01841 0.000001000.00000 151 D72 0.06073 -0.03707 0.000001000.00000 152 D73 -0.11650 0.15830 0.000001000.00000 153 D74 0.00602 -0.02073 0.000001000.00000 154 D75 0.06463 -0.07621 0.000001000.00000 155 D76 -0.11260 0.11915 0.000001000.00000 156 D77 -0.00170 -0.01035 0.000001000.00000 157 D78 0.05692 -0.06583 0.000001000.00000 158 D79 -0.12032 0.12954 0.000001000.00000 159 D80 0.07229 -0.01352 0.000001000.00000 160 D81 0.04556 -0.03691 0.000001000.00000 161 D82 0.18109 -0.14954 0.000001000.00000 162 D83 0.15436 -0.17293 0.000001000.00000 163 D84 -0.00154 0.05868 0.000001000.00000 164 D85 -0.02827 0.03529 0.000001000.00000 165 D86 0.01021 0.04700 0.000001000.00000 166 D87 -0.01557 0.02361 0.000001000.00000 167 D88 -0.01284 0.01798 0.000001000.00000 168 D89 -0.03861 -0.00540 0.000001000.00000 169 D90 -0.03802 0.05353 0.000001000.00000 170 D91 -0.15750 0.14029 0.000001000.00000 171 D92 0.03482 0.00309 0.000001000.00000 172 D93 -0.06741 0.03524 0.000001000.00000 173 D94 -0.18689 0.12201 0.000001000.00000 174 D95 0.00543 -0.01519 0.000001000.00000 RFO step: Lambda0=2.594690186D-06 Lambda=-6.99678383D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00376811 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66252 0.00118 0.00000 0.00229 0.00229 2.66482 R2 2.66196 0.00103 0.00000 0.00109 0.00109 2.66305 R3 2.30659 0.00026 0.00000 -0.00012 -0.00012 2.30647 R4 2.81070 0.00079 0.00000 0.00203 0.00203 2.81273 R5 2.06414 0.00006 0.00000 0.00034 0.00034 2.06448 R6 2.66247 0.00078 0.00000 0.00174 0.00173 2.66420 R7 4.11971 0.00045 0.00000 -0.00708 -0.00709 4.11262 R8 2.06497 0.00005 0.00000 -0.00034 -0.00034 2.06462 R9 2.80947 0.00145 0.00000 0.00420 0.00419 2.81366 R10 4.09153 0.00022 0.00000 0.00466 0.00466 4.09619 R11 2.30674 -0.00013 0.00000 -0.00017 -0.00017 2.30657 R12 4.63443 0.00023 0.00000 -0.01516 -0.01516 4.61927 R13 2.12460 -0.00003 0.00000 -0.00139 -0.00138 2.12322 R14 2.12874 0.00003 0.00000 -0.00018 -0.00018 2.12856 R15 2.87720 -0.00027 0.00000 -0.00111 -0.00111 2.87610 R16 2.81505 0.00013 0.00000 0.00035 0.00035 2.81540 R17 2.12466 -0.00017 0.00000 -0.00012 -0.00012 2.12454 R18 2.12796 -0.00002 0.00000 -0.00001 -0.00001 2.12795 R19 2.81524 0.00015 0.00000 -0.00037 -0.00037 2.81487 R20 2.08276 -0.00003 0.00000 0.00017 0.00017 2.08293 R21 2.63337 -0.00021 0.00000 0.00121 0.00121 2.63458 R22 2.07782 -0.00002 0.00000 -0.00002 -0.00002 2.07780 R23 2.64070 -0.00011 0.00000 -0.00070 -0.00070 2.64000 R24 2.07771 -0.00001 0.00000 0.00002 0.00002 2.07773 R25 2.63544 -0.00043 0.00000 -0.00105 -0.00105 2.63439 R26 2.08280 0.00010 0.00000 0.00011 0.00011 2.08290 A1 1.88372 -0.00017 0.00000 0.00023 0.00023 1.88395 A2 2.02575 -0.00002 0.00000 0.00004 0.00004 2.02579 A3 1.90270 0.00016 0.00000 0.00115 0.00115 1.90385 A4 2.35473 -0.00014 0.00000 -0.00119 -0.00118 2.35355 A5 2.10404 -0.00019 0.00000 -0.00043 -0.00043 2.10361 A6 1.86722 0.00007 0.00000 -0.00148 -0.00149 1.86573 A7 1.74208 0.00021 0.00000 -0.00044 -0.00044 1.74164 A8 2.19948 0.00007 0.00000 -0.00003 -0.00004 2.19944 A9 1.55726 0.00019 0.00000 0.00294 0.00294 1.56020 A10 1.87308 -0.00031 0.00000 0.00115 0.00114 1.87422 A11 2.19819 0.00002 0.00000 0.00037 0.00037 2.19856 A12 1.86776 -0.00003 0.00000 0.00135 0.00134 1.86910 A13 1.87754 0.00002 0.00000 -0.00160 -0.00160 1.87593 A14 2.10028 0.00014 0.00000 0.00076 0.00076 2.10104 A15 1.57651 -0.00025 0.00000 -0.00347 -0.00347 1.57304 A16 1.72384 0.00003 0.00000 0.00056 0.00056 1.72440 A17 1.90296 -0.00002 0.00000 -0.00118 -0.00118 1.90178 A18 2.02653 0.00006 0.00000 0.00052 0.00052 2.02705 A19 1.50910 0.00052 0.00000 0.00500 0.00500 1.51410 A20 2.35369 -0.00004 0.00000 0.00066 0.00066 2.35434 A21 1.61776 -0.00036 0.00000 -0.00085 -0.00086 1.61690 A22 1.57590 0.00008 0.00000 -0.00260 -0.00259 1.57331 A23 1.85476 0.00016 0.00000 0.00308 0.00308 1.85784 A24 1.92258 -0.00012 0.00000 -0.00372 -0.00371 1.91886 A25 1.92877 -0.00013 0.00000 -0.00191 -0.00191 1.92686 A26 1.90256 -0.00008 0.00000 0.00066 0.00066 1.90322 A27 1.86878 -0.00012 0.00000 0.00025 0.00025 1.86903 A28 1.98112 0.00029 0.00000 0.00192 0.00191 1.98303 A29 1.83471 0.00047 0.00000 0.00799 0.00800 1.84270 A30 1.92011 0.00005 0.00000 -0.00013 -0.00013 1.91998 A31 1.90500 0.00008 0.00000 0.00109 0.00109 1.90609 A32 1.98189 -0.00030 0.00000 -0.00197 -0.00196 1.97993 A33 1.85266 -0.00015 0.00000 -0.00062 -0.00062 1.85204 A34 1.92263 0.00024 0.00000 0.00167 0.00167 1.92430 A35 1.87648 0.00009 0.00000 0.00004 0.00004 1.87652 A36 1.72427 0.00046 0.00000 0.00497 0.00497 1.72923 A37 1.70700 -0.00018 0.00000 -0.00172 -0.00172 1.70529 A38 1.62455 -0.00026 0.00000 -0.00048 -0.00048 1.62406 A39 2.02151 0.00006 0.00000 0.00038 0.00038 2.02189 A40 2.09209 -0.00001 0.00000 -0.00064 -0.00065 2.09144 A41 2.10307 -0.00005 0.00000 -0.00079 -0.00080 2.10227 A42 2.10768 -0.00010 0.00000 -0.00036 -0.00036 2.10732 A43 2.06239 0.00022 0.00000 0.00025 0.00025 2.06264 A44 2.10041 -0.00010 0.00000 0.00013 0.00013 2.10054 A45 2.10112 0.00006 0.00000 0.00015 0.00015 2.10127 A46 2.06152 -0.00013 0.00000 -0.00057 -0.00057 2.06095 A47 2.10808 0.00006 0.00000 0.00032 0.00032 2.10840 A48 1.75550 0.00011 0.00000 -0.00194 -0.00194 1.75356 A49 1.61353 -0.00005 0.00000 0.00156 0.00156 1.61509 A50 1.70165 -0.00013 0.00000 -0.00292 -0.00291 1.69874 A51 2.08534 -0.00005 0.00000 -0.00093 -0.00093 2.08442 A52 2.02248 0.00002 0.00000 0.00135 0.00134 2.02382 A53 2.10318 0.00006 0.00000 0.00087 0.00087 2.10405 D1 3.12412 0.00003 0.00000 -0.00277 -0.00276 3.12136 D2 -0.02135 -0.00001 0.00000 -0.00156 -0.00156 -0.02292 D3 0.02812 -0.00021 0.00000 -0.00201 -0.00201 0.02611 D4 -3.10961 -0.00007 0.00000 -0.00161 -0.00161 -3.11122 D5 1.62736 -0.00041 0.00000 -0.00113 -0.00115 1.62621 D6 2.68376 0.00017 0.00000 0.00091 0.00091 2.68468 D7 0.00608 0.00024 0.00000 0.00464 0.00464 0.01072 D8 -1.94237 0.00047 0.00000 0.00402 0.00403 -1.93834 D9 -0.46275 0.00012 0.00000 0.00244 0.00244 -0.46032 D10 -3.14044 0.00019 0.00000 0.00617 0.00617 -3.13427 D11 1.19430 0.00042 0.00000 0.00555 0.00556 1.19986 D12 2.64573 -0.00007 0.00000 -0.00043 -0.00042 2.64530 D13 0.01082 -0.00035 0.00000 -0.00566 -0.00566 0.00516 D14 -1.82731 -0.00037 0.00000 -0.00619 -0.00619 -1.83349 D15 0.00070 0.00010 0.00000 0.00374 0.00374 0.00444 D16 -2.63421 -0.00019 0.00000 -0.00149 -0.00149 -2.63570 D17 1.81086 -0.00021 0.00000 -0.00203 -0.00202 1.80883 D18 -1.78086 0.00007 0.00000 -0.00107 -0.00107 -1.78193 D19 1.86741 -0.00022 0.00000 -0.00629 -0.00630 1.86112 D20 0.02929 -0.00024 0.00000 -0.00683 -0.00683 0.02246 D21 0.84331 0.00021 0.00000 0.00415 0.00415 0.84746 D22 -1.21237 0.00009 0.00000 0.00300 0.00300 -1.20937 D23 2.95275 0.00022 0.00000 0.00416 0.00416 2.95691 D24 2.95346 0.00007 0.00000 0.00424 0.00424 2.95770 D25 0.89778 -0.00005 0.00000 0.00310 0.00310 0.90088 D26 -1.22028 0.00008 0.00000 0.00425 0.00425 -1.21603 D27 -1.10053 0.00015 0.00000 0.00559 0.00560 -1.09494 D28 3.12697 0.00002 0.00000 0.00445 0.00445 3.13142 D29 1.00891 0.00015 0.00000 0.00560 0.00561 1.01452 D30 -0.02436 0.00036 0.00000 0.00492 0.00492 -0.01944 D31 3.11234 0.00018 0.00000 0.00441 0.00441 3.11675 D32 -1.54605 -0.00007 0.00000 -0.00005 -0.00004 -1.54609 D33 -2.69336 0.00013 0.00000 0.00019 0.00019 -2.69317 D34 0.44334 -0.00005 0.00000 -0.00032 -0.00032 0.44302 D35 2.06813 -0.00030 0.00000 -0.00477 -0.00477 2.06336 D36 1.92191 0.00037 0.00000 0.00379 0.00378 1.92569 D37 -1.22458 0.00020 0.00000 0.00328 0.00328 -1.22130 D38 1.04306 0.00001 0.00000 0.00468 0.00468 1.04774 D39 -1.06188 0.00006 0.00000 0.00557 0.00556 -1.05631 D40 3.10593 0.00002 0.00000 0.00479 0.00478 3.11071 D41 -3.00364 -0.00006 0.00000 0.00326 0.00326 -3.00038 D42 1.17460 -0.00001 0.00000 0.00415 0.00415 1.17875 D43 -0.94078 -0.00005 0.00000 0.00336 0.00337 -0.93741 D44 -0.89539 0.00003 0.00000 0.00345 0.00345 -0.89194 D45 -3.00033 0.00008 0.00000 0.00434 0.00434 -2.99599 D46 1.16747 0.00004 0.00000 0.00355 0.00356 1.17103 D47 -1.84647 0.00002 0.00000 0.00174 0.00175 -1.84472 D48 0.05446 0.00003 0.00000 0.00074 0.00075 0.05521 D49 2.40960 -0.00002 0.00000 0.00117 0.00118 2.41078 D50 -2.75730 0.00020 0.00000 -0.00035 -0.00035 -2.75765 D51 1.46743 0.00027 0.00000 -0.00095 -0.00094 1.46649 D52 -0.73566 0.00008 0.00000 0.00069 0.00069 -0.73497 D53 -0.04001 0.00036 0.00000 0.00794 0.00794 -0.03207 D54 1.98622 0.00025 0.00000 0.00775 0.00774 1.99396 D55 -2.20385 0.00023 0.00000 0.00728 0.00728 -2.19657 D56 -2.06874 0.00028 0.00000 0.00594 0.00594 -2.06280 D57 -0.04252 0.00017 0.00000 0.00575 0.00575 -0.03677 D58 2.05060 0.00016 0.00000 0.00529 0.00529 2.05589 D59 2.13328 0.00031 0.00000 0.00394 0.00394 2.13722 D60 -2.12369 0.00020 0.00000 0.00375 0.00375 -2.11994 D61 -0.03057 0.00018 0.00000 0.00329 0.00329 -0.02728 D62 1.03832 -0.00015 0.00000 -0.00607 -0.00607 1.03226 D63 2.76530 -0.00015 0.00000 -0.00564 -0.00564 2.75966 D64 -0.77296 -0.00006 0.00000 -0.00206 -0.00206 -0.77502 D65 3.05119 -0.00009 0.00000 -0.00326 -0.00326 3.04793 D66 -1.50502 -0.00010 0.00000 -0.00284 -0.00284 -1.50786 D67 1.23991 -0.00001 0.00000 0.00074 0.00074 1.24065 D68 -1.13161 -0.00010 0.00000 -0.00109 -0.00109 -1.13270 D69 0.59537 -0.00010 0.00000 -0.00067 -0.00067 0.59470 D70 -2.94289 -0.00001 0.00000 0.00291 0.00291 -2.93998 D71 1.17281 -0.00007 0.00000 -0.00198 -0.00198 1.17083 D72 2.97312 -0.00001 0.00000 -0.00119 -0.00119 2.97193 D73 -0.55009 -0.00004 0.00000 -0.00426 -0.00426 -0.55435 D74 -0.98966 -0.00010 0.00000 -0.00165 -0.00166 -0.99132 D75 0.81065 -0.00004 0.00000 -0.00087 -0.00086 0.80979 D76 -2.71256 -0.00007 0.00000 -0.00393 -0.00393 -2.71650 D77 -3.00113 -0.00009 0.00000 -0.00182 -0.00182 -3.00295 D78 -1.20082 -0.00004 0.00000 -0.00103 -0.00103 -1.20185 D79 1.55915 -0.00006 0.00000 -0.00409 -0.00409 1.55506 D80 1.78729 -0.00028 0.00000 -0.00241 -0.00241 1.78488 D81 -1.18435 -0.00041 0.00000 -0.00253 -0.00253 -1.18688 D82 -2.71614 0.00010 0.00000 0.00298 0.00298 -2.71317 D83 0.59540 -0.00003 0.00000 0.00286 0.00286 0.59826 D84 0.02584 0.00010 0.00000 0.00003 0.00003 0.02587 D85 -2.94580 -0.00003 0.00000 -0.00009 -0.00009 -2.94589 D86 2.96778 0.00013 0.00000 -0.00014 -0.00014 2.96765 D87 -0.00617 0.00015 0.00000 0.00049 0.00049 -0.00568 D88 -0.00460 -0.00001 0.00000 -0.00021 -0.00021 -0.00480 D89 -2.97855 0.00002 0.00000 0.00042 0.00043 -2.97812 D90 1.20668 0.00009 0.00000 -0.00229 -0.00230 1.20438 D91 -0.60168 0.00001 0.00000 -0.00080 -0.00080 -0.60248 D92 2.95519 -0.00008 0.00000 -0.00463 -0.00463 2.95055 D93 -1.76657 0.00012 0.00000 -0.00165 -0.00165 -1.76822 D94 2.70825 0.00004 0.00000 -0.00015 -0.00015 2.70810 D95 -0.01807 -0.00005 0.00000 -0.00398 -0.00398 -0.02205 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.018919 0.001800 NO RMS Displacement 0.003767 0.001200 NO Predicted change in Energy=-3.374315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.470028 -1.270882 1.135880 2 6 0 -2.761256 0.089794 0.907192 3 8 0 -3.368637 0.665040 1.795940 4 6 0 -2.221324 0.486271 -0.421985 5 1 0 -2.670112 1.311659 -0.979506 6 6 0 -1.621146 -0.661222 -0.979370 7 1 0 -1.519926 -0.878951 -2.045211 8 6 0 -1.796737 -1.767296 0.001786 9 8 0 -1.500646 -2.951143 0.027525 10 6 0 0.677113 -0.296286 0.656736 11 1 0 0.280742 -1.216043 1.165979 12 1 0 1.781573 -0.261746 0.875178 13 6 0 0.016561 0.945004 1.239183 14 1 0 -0.737514 0.649467 2.018918 15 1 0 0.792767 1.561885 1.773015 16 6 0 -0.618879 1.815773 0.211186 17 1 0 -1.249135 2.633522 0.597177 18 6 0 -0.072680 1.888838 -1.069442 19 1 0 -0.241677 2.771435 -1.703015 20 6 0 0.514390 0.738860 -1.602905 21 1 0 0.808488 0.704411 -2.661771 22 6 0 0.526584 -0.415021 -0.820722 23 1 0 0.812100 -1.385544 -1.258291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410160 0.000000 3 O 2.234048 1.220530 0.000000 4 C 2.361437 1.488432 2.503493 0.000000 5 H 3.344310 2.249642 2.934136 1.092477 0.000000 6 C 2.359358 2.328732 3.537661 1.409834 2.234410 7 H 3.342999 3.346050 4.533882 2.233978 2.693962 8 C 1.409225 2.280097 3.406775 2.332043 3.347489 9 O 2.234151 3.407383 4.437732 3.540799 4.533569 10 C 3.329251 3.469030 4.311615 3.190136 4.057917 11 H 2.751482 3.320532 4.153708 3.417578 4.438460 12 H 4.377492 4.556523 5.313323 4.273797 5.072766 13 C 3.332259 2.925384 3.442082 2.824543 3.503602 14 H 2.732966 2.375858 2.640601 2.861176 3.628220 15 H 4.367648 3.943068 4.257011 3.880685 4.430634 16 C 3.716080 2.837816 3.375915 2.176306 2.424754 17 H 4.126154 2.975427 3.131173 2.567981 2.500485 18 C 4.538122 3.791052 4.535574 2.646330 2.662306 19 H 5.418967 4.511391 5.143682 3.283597 2.924330 20 C 4.521809 4.177526 5.160959 2.990402 3.295114 21 H 5.391901 5.085107 6.109101 3.774120 3.911447 22 C 3.679738 3.748388 4.815205 2.919301 3.636688 23 H 4.064181 4.431118 5.568822 3.661251 4.413436 6 7 8 9 10 6 C 0.000000 7 H 1.092551 0.000000 8 C 1.488926 2.248551 0.000000 9 O 2.504416 2.930970 1.220585 0.000000 10 C 2.844647 3.530864 2.951740 3.490961 0.000000 11 H 2.920194 3.696997 2.444411 2.734958 1.123562 12 H 3.895821 4.450788 3.979171 4.327162 1.126384 13 C 3.191242 4.058923 3.489381 4.353160 1.521964 14 H 3.389461 4.411959 3.321374 4.184784 2.179715 15 H 4.283084 5.087739 4.574520 5.354802 2.170773 16 C 2.925314 3.628327 3.777510 4.851261 2.517718 17 H 3.671407 4.403750 4.474546 5.619275 3.506815 18 C 2.984738 3.272202 4.181772 5.164091 2.883859 19 H 3.769579 3.882826 5.091624 6.109638 3.977877 20 C 2.628600 2.636549 3.767912 4.509412 2.490779 21 H 3.255540 2.882481 4.471138 5.091904 3.468594 22 C 2.167608 2.429570 2.811226 3.355756 1.489846 23 H 2.554041 2.512812 2.922253 3.074608 2.207268 11 12 13 14 15 11 H 0.000000 12 H 1.802149 0.000000 13 C 2.178366 2.168874 0.000000 14 H 2.290083 2.912774 1.124259 0.000000 15 H 2.889212 2.260416 1.126062 1.798537 0.000000 16 C 3.303461 3.243323 1.489564 2.154585 2.120499 17 H 4.181293 4.200602 2.205731 2.493908 2.588507 18 C 3.842174 3.441629 2.495703 3.393525 2.989224 19 H 4.940043 4.465513 3.472616 4.312932 3.823071 20 C 3.397493 2.957678 2.892713 3.833126 3.485929 21 H 4.314896 3.793463 3.987790 4.929704 4.516950 22 C 2.156167 2.115317 2.520516 3.285519 3.272077 23 H 2.487601 2.598939 3.507379 4.157243 4.228064 16 17 18 19 20 16 C 0.000000 17 H 1.102237 0.000000 18 C 1.394159 2.171686 0.000000 19 H 2.172495 2.514930 1.099524 0.000000 20 C 2.394779 3.397076 1.397026 2.170949 0.000000 21 H 3.395052 4.309991 2.171367 2.508913 1.099490 22 C 2.711708 3.802267 2.393479 3.394432 1.394059 23 H 3.802038 4.883066 3.397068 4.311461 2.172667 21 22 23 21 H 0.000000 22 C 2.173030 0.000000 23 H 2.517475 1.102225 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.068914 0.011836 0.279978 2 6 0 -1.414150 1.144986 -0.245198 3 8 0 -1.865038 2.228453 0.090199 4 6 0 -0.287872 0.698933 -1.110048 5 1 0 0.071744 1.332974 -1.923789 6 6 0 -0.296265 -0.710834 -1.099164 7 1 0 0.059555 -1.360872 -1.901979 8 6 0 -1.431394 -1.135019 -0.234034 9 8 0 -1.903926 -2.209093 0.101980 10 6 0 0.955676 -0.733083 1.455080 11 1 0 -0.052834 -1.103095 1.784307 12 1 0 1.693522 -1.087221 2.228975 13 6 0 0.964372 0.788455 1.420152 14 1 0 -0.049733 1.185411 1.699393 15 1 0 1.676881 1.172982 2.202766 16 6 0 1.394158 1.348622 0.108551 17 1 0 1.257441 2.435002 -0.017987 18 6 0 2.321342 0.657701 -0.670319 19 1 0 2.945781 1.188169 -1.403552 20 6 0 2.292881 -0.738829 -0.646308 21 1 0 2.890906 -1.319817 -1.363034 22 6 0 1.342638 -1.362087 0.161150 23 1 0 1.161439 -2.446168 0.078478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197466 0.8826353 0.6764874 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6852489303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001836 -0.000112 -0.001720 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503427683602E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000578527 0.000097873 -0.000002832 2 6 0.000222260 0.000141548 -0.000150588 3 8 -0.000325755 -0.000095967 -0.000043644 4 6 -0.000150532 -0.000739837 -0.000118169 5 1 0.000137286 0.000035271 0.000124623 6 6 -0.000307253 -0.000497318 0.000344633 7 1 0.000148382 0.000045486 -0.000026319 8 6 0.000066853 0.000589939 -0.000069839 9 8 0.000150961 0.000367204 -0.000008393 10 6 0.000213196 -0.000103783 0.000166448 11 1 -0.000242380 -0.000240436 -0.000221354 12 1 -0.000024976 -0.000279482 0.000159137 13 6 0.000051593 0.000051202 -0.000037166 14 1 0.000347807 0.000165634 0.000242092 15 1 0.000107917 0.000090315 -0.000259956 16 6 0.000430246 0.000055252 -0.000072287 17 1 -0.000065192 -0.000092768 -0.000046491 18 6 -0.000576203 0.000072510 0.000341381 19 1 -0.000059036 -0.000024152 -0.000006761 20 6 0.000021074 0.000267651 -0.000227218 21 1 0.000011652 0.000028024 -0.000001588 22 6 0.000331256 0.000072717 -0.000151197 23 1 0.000089370 -0.000006882 0.000065488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739837 RMS 0.000233727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539290 RMS 0.000138225 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 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07227 -0.00110 0.00313 0.00626 0.01164 Eigenvalues --- 0.01370 0.01567 0.01753 0.01892 0.02195 Eigenvalues --- 0.02450 0.02709 0.02891 0.03265 0.03453 Eigenvalues --- 0.03746 0.03893 0.03999 0.04642 0.04764 Eigenvalues --- 0.04883 0.04988 0.05280 0.05821 0.06771 Eigenvalues --- 0.07422 0.08137 0.08598 0.09341 0.10093 Eigenvalues --- 0.10485 0.10856 0.11013 0.11914 0.13126 Eigenvalues --- 0.14646 0.15474 0.16414 0.19190 0.22130 Eigenvalues --- 0.24442 0.29894 0.31383 0.32064 0.32575 Eigenvalues --- 0.33180 0.33963 0.34470 0.34749 0.34821 Eigenvalues --- 0.35563 0.36501 0.36832 0.37329 0.40091 Eigenvalues --- 0.42447 0.44702 0.48986 0.51208 0.54485 Eigenvalues --- 0.65097 1.17732 1.186211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.57801 0.42281 -0.16799 0.15270 -0.14555 D9 D69 D91 D16 R21 1 0.14443 -0.14338 0.14149 -0.13858 -0.13634 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00974 0.01499 0.00039 -0.07227 2 R2 -0.00216 0.01362 -0.00074 -0.00110 3 R3 0.00054 0.00007 0.00024 0.00313 4 R4 0.00250 -0.01565 0.00007 0.00626 5 R5 0.01284 -0.02623 0.00006 0.01164 6 R6 0.06797 -0.13576 0.00001 0.01370 7 R7 -0.27142 0.57801 0.00021 0.01567 8 R8 0.01282 -0.01344 -0.00007 0.01753 9 R9 0.00226 0.01057 -0.00004 0.01892 10 R10 -0.23413 0.42281 0.00005 0.02195 11 R11 0.00051 0.00077 -0.00022 0.02450 12 R12 0.36029 0.03769 -0.00001 0.02709 13 R13 0.00889 -0.00747 -0.00017 0.02891 14 R14 -0.00257 0.00215 -0.00006 0.03265 15 R15 0.00941 0.00530 -0.00013 0.03453 16 R16 0.02131 -0.02058 0.00002 0.03746 17 R17 -0.00141 -0.00192 0.00001 0.03893 18 R18 -0.00302 0.00590 0.00001 0.03999 19 R19 0.02793 -0.04542 -0.00019 0.04642 20 R20 0.00733 -0.00560 0.00009 0.04764 21 R21 0.05869 -0.13634 -0.00004 0.04883 22 R22 -0.00285 0.00227 -0.00009 0.04988 23 R23 -0.03458 0.10486 0.00011 0.05280 24 R24 -0.00284 0.00082 -0.00005 0.05821 25 R25 0.05728 -0.11456 0.00004 0.06771 26 R26 0.00734 -0.00181 0.00008 0.07422 27 A1 0.01085 -0.01383 -0.00001 0.08137 28 A2 -0.00044 0.00447 0.00005 0.08598 29 A3 0.00401 -0.01301 -0.00013 0.09341 30 A4 -0.00356 0.00861 0.00032 0.10093 31 A5 -0.03152 0.01390 0.00026 0.10485 32 A6 -0.00642 0.02619 0.00002 0.10856 33 A7 0.06776 -0.07396 -0.00007 0.11013 34 A8 -0.05500 0.03730 0.00017 0.11914 35 A9 0.10846 -0.06414 0.00007 0.13126 36 A10 0.00265 -0.01648 0.00001 0.14646 37 A11 -0.05558 0.02708 0.00028 0.15474 38 A12 -0.01662 0.02528 -0.00011 0.16414 39 A13 0.00190 -0.00078 0.00048 0.19190 40 A14 -0.02160 0.00150 0.00077 0.22130 41 A15 0.10651 -0.06379 -0.00037 0.24442 42 A16 0.07466 -0.04175 0.00035 0.29894 43 A17 0.00830 -0.02371 -0.00020 0.31383 44 A18 -0.00544 0.00754 0.00005 0.32064 45 A19 0.07826 -0.00691 0.00006 0.32575 46 A20 -0.00287 0.01613 -0.00044 0.33180 47 A21 -0.06985 0.02743 -0.00013 0.33963 48 A22 0.00744 -0.01435 0.00019 0.34470 49 A23 -0.00485 -0.00613 0.00002 0.34749 50 A24 0.02909 -0.00177 -0.00024 0.34821 51 A25 -0.01167 0.01999 -0.00031 0.35563 52 A26 0.00090 -0.02352 0.00002 0.36501 53 A27 0.01249 -0.01691 0.00026 0.36832 54 A28 -0.02521 0.02520 0.00015 0.37329 55 A29 -0.09339 0.05249 0.00001 0.40091 56 A30 0.00656 0.00823 0.00023 0.42447 57 A31 -0.00036 -0.01301 0.00020 0.44702 58 A32 -0.01226 0.01992 0.00039 0.48986 59 A33 0.00551 0.00053 0.00004 0.51208 60 A34 -0.00444 0.01729 -0.00003 0.54485 61 A35 0.00617 -0.03566 -0.00012 0.65097 62 A36 0.05882 -0.07102 -0.00030 1.17732 63 A37 0.02372 -0.01885 -0.00017 1.18621 64 A38 0.07985 -0.08888 0.000001000.00000 65 A39 -0.00097 0.01885 0.000001000.00000 66 A40 -0.04675 0.04669 0.000001000.00000 67 A41 -0.01605 0.00432 0.000001000.00000 68 A42 -0.00689 0.01793 0.000001000.00000 69 A43 -0.01801 0.02478 0.000001000.00000 70 A44 0.02847 -0.03876 0.000001000.00000 71 A45 0.02905 -0.03574 0.000001000.00000 72 A46 -0.01912 0.02220 0.000001000.00000 73 A47 -0.00596 0.01687 0.000001000.00000 74 A48 0.07567 -0.05969 0.000001000.00000 75 A49 0.06812 -0.04721 0.000001000.00000 76 A50 0.02876 -0.02457 0.000001000.00000 77 A51 -0.04754 0.02636 0.000001000.00000 78 A52 -0.00675 0.01540 0.000001000.00000 79 A53 -0.01467 0.01057 0.000001000.00000 80 D1 0.00233 0.02130 0.000001000.00000 81 D2 0.00400 0.04310 0.000001000.00000 82 D3 -0.00410 -0.03028 0.000001000.00000 83 D4 -0.00444 -0.02245 0.000001000.00000 84 D5 -0.05165 -0.00251 0.000001000.00000 85 D6 -0.19232 0.11684 0.000001000.00000 86 D7 -0.00228 -0.03999 0.000001000.00000 87 D8 -0.03000 -0.00081 0.000001000.00000 88 D9 -0.19019 0.14443 0.000001000.00000 89 D10 -0.00015 -0.01239 0.000001000.00000 90 D11 -0.02787 0.02678 0.000001000.00000 91 D12 -0.19412 0.13001 0.000001000.00000 92 D13 -0.00046 0.02102 0.000001000.00000 93 D14 -0.07833 0.05787 0.000001000.00000 94 D15 0.00011 -0.02959 0.000001000.00000 95 D16 0.19377 -0.13858 0.000001000.00000 96 D17 0.11590 -0.10172 0.000001000.00000 97 D18 -0.11950 0.05097 0.000001000.00000 98 D19 0.07415 -0.05802 0.000001000.00000 99 D20 -0.00371 -0.02116 0.000001000.00000 100 D21 0.03469 0.00142 0.000001000.00000 101 D22 0.01575 0.00342 0.000001000.00000 102 D23 0.01345 0.01870 0.000001000.00000 103 D24 0.02986 -0.00364 0.000001000.00000 104 D25 0.01092 -0.00163 0.000001000.00000 105 D26 0.00862 0.01364 0.000001000.00000 106 D27 0.01356 0.00770 0.000001000.00000 107 D28 -0.00538 0.00971 0.000001000.00000 108 D29 -0.00768 0.02498 0.000001000.00000 109 D30 0.00305 0.00461 0.000001000.00000 110 D31 0.00348 -0.00539 0.000001000.00000 111 D32 -0.05611 0.00327 0.000001000.00000 112 D33 0.19553 -0.10534 0.000001000.00000 113 D34 0.19596 -0.11533 0.000001000.00000 114 D35 0.13637 -0.10667 0.000001000.00000 115 D36 0.02955 -0.00531 0.000001000.00000 116 D37 0.02998 -0.01531 0.000001000.00000 117 D38 -0.00846 0.02331 0.000001000.00000 118 D39 0.01193 0.01713 0.000001000.00000 119 D40 0.01103 0.01795 0.000001000.00000 120 D41 -0.02509 0.02667 0.000001000.00000 121 D42 -0.00470 0.02049 0.000001000.00000 122 D43 -0.00560 0.02131 0.000001000.00000 123 D44 -0.02062 0.01265 0.000001000.00000 124 D45 -0.00023 0.00647 0.000001000.00000 125 D46 -0.00113 0.00728 0.000001000.00000 126 D47 0.06221 -0.00360 0.000001000.00000 127 D48 0.07592 -0.02878 0.000001000.00000 128 D49 0.07009 -0.01222 0.000001000.00000 129 D50 -0.02056 -0.02441 0.000001000.00000 130 D51 -0.03420 0.00793 0.000001000.00000 131 D52 -0.01443 -0.03764 0.000001000.00000 132 D53 -0.04217 -0.00484 0.000001000.00000 133 D54 -0.03202 -0.00703 0.000001000.00000 134 D55 -0.03242 -0.04845 0.000001000.00000 135 D56 -0.05328 0.01709 0.000001000.00000 136 D57 -0.04313 0.01490 0.000001000.00000 137 D58 -0.04353 -0.02652 0.000001000.00000 138 D59 -0.05354 0.03869 0.000001000.00000 139 D60 -0.04338 0.03650 0.000001000.00000 140 D61 -0.04379 -0.00492 0.000001000.00000 141 D62 0.07865 -0.02709 0.000001000.00000 142 D63 0.19139 -0.11140 0.000001000.00000 143 D64 0.00629 0.02907 0.000001000.00000 144 D65 0.07384 -0.03346 0.000001000.00000 145 D66 0.18658 -0.11776 0.000001000.00000 146 D67 0.00147 0.02270 0.000001000.00000 147 D68 0.06808 -0.05908 0.000001000.00000 148 D69 0.18082 -0.14338 0.000001000.00000 149 D70 -0.00428 -0.00292 0.000001000.00000 150 D71 0.00245 0.01658 0.000001000.00000 151 D72 0.06082 -0.03777 0.000001000.00000 152 D73 -0.11562 0.15270 0.000001000.00000 153 D74 0.00625 -0.02222 0.000001000.00000 154 D75 0.06462 -0.07657 0.000001000.00000 155 D76 -0.11181 0.11390 0.000001000.00000 156 D77 -0.00140 -0.01204 0.000001000.00000 157 D78 0.05697 -0.06639 0.000001000.00000 158 D79 -0.11947 0.12409 0.000001000.00000 159 D80 0.07229 -0.01787 0.000001000.00000 160 D81 0.04578 -0.04032 0.000001000.00000 161 D82 0.18030 -0.14555 0.000001000.00000 162 D83 0.15379 -0.16799 0.000001000.00000 163 D84 -0.00145 0.05759 0.000001000.00000 164 D85 -0.02796 0.03515 0.000001000.00000 165 D86 0.01000 0.04542 0.000001000.00000 166 D87 -0.01569 0.02151 0.000001000.00000 167 D88 -0.01285 0.01737 0.000001000.00000 168 D89 -0.03854 -0.00654 0.000001000.00000 169 D90 -0.03757 0.04899 0.000001000.00000 170 D91 -0.15717 0.14149 0.000001000.00000 171 D92 0.03527 -0.00686 0.000001000.00000 172 D93 -0.06689 0.03027 0.000001000.00000 173 D94 -0.18648 0.12277 0.000001000.00000 174 D95 0.00595 -0.02559 0.000001000.00000 RFO step: Lambda0=2.092351333D-06 Lambda=-1.48170721D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06948145 RMS(Int)= 0.00224485 Iteration 2 RMS(Cart)= 0.00266803 RMS(Int)= 0.00093508 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00093508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66482 -0.00030 0.00000 -0.01398 -0.01338 2.65144 R2 2.66305 0.00014 0.00000 0.00394 0.00443 2.66748 R3 2.30647 0.00009 0.00000 0.00031 0.00031 2.30678 R4 2.81273 -0.00017 0.00000 -0.01040 -0.01051 2.80222 R5 2.06448 -0.00009 0.00000 -0.00056 -0.00056 2.06392 R6 2.66420 -0.00019 0.00000 -0.00026 -0.00100 2.66320 R7 4.11262 0.00036 0.00000 -0.05903 -0.05909 4.05353 R8 2.06462 0.00003 0.00000 0.00169 0.00169 2.06631 R9 2.81366 -0.00054 0.00000 -0.03768 -0.03910 2.77457 R10 4.09619 0.00005 0.00000 0.00146 0.00054 4.09673 R11 2.30657 -0.00032 0.00000 0.00128 0.00128 2.30785 R12 4.61927 0.00020 0.00000 -0.18825 -0.18768 4.43159 R13 2.12322 0.00018 0.00000 0.01251 0.01369 2.13692 R14 2.12856 0.00000 0.00000 -0.00513 -0.00513 2.12343 R15 2.87610 0.00011 0.00000 0.00306 0.00324 2.87933 R16 2.81540 0.00002 0.00000 0.00831 0.00898 2.82438 R17 2.12454 -0.00011 0.00000 0.00045 0.00045 2.12499 R18 2.12795 0.00000 0.00000 0.00033 0.00033 2.12828 R19 2.81487 0.00011 0.00000 0.00116 0.00137 2.81624 R20 2.08293 -0.00005 0.00000 0.00012 0.00012 2.08304 R21 2.63458 -0.00041 0.00000 0.00756 0.00730 2.64188 R22 2.07780 -0.00001 0.00000 -0.00074 -0.00074 2.07706 R23 2.64000 0.00003 0.00000 -0.00574 -0.00588 2.63412 R24 2.07773 0.00000 0.00000 -0.00025 -0.00025 2.07748 R25 2.63439 0.00026 0.00000 0.01436 0.01448 2.64887 R26 2.08290 0.00000 0.00000 -0.00191 -0.00191 2.08099 A1 1.88395 -0.00017 0.00000 -0.00260 -0.00253 1.88142 A2 2.02579 -0.00006 0.00000 0.00578 0.00599 2.03178 A3 1.90385 -0.00002 0.00000 -0.00739 -0.00808 1.89577 A4 2.35355 0.00008 0.00000 0.00168 0.00186 2.35540 A5 2.10361 -0.00020 0.00000 0.00058 0.00085 2.10446 A6 1.86573 0.00014 0.00000 0.00805 0.00808 1.87381 A7 1.74164 0.00021 0.00000 -0.03576 -0.03487 1.70678 A8 2.19944 0.00004 0.00000 -0.00804 -0.00804 2.19141 A9 1.56020 -0.00002 0.00000 0.02108 0.02285 1.58305 A10 1.87422 -0.00012 0.00000 0.00861 0.00541 1.87963 A11 2.19856 0.00004 0.00000 0.00743 0.00739 2.20595 A12 1.86910 -0.00013 0.00000 -0.00716 -0.00672 1.86239 A13 1.87593 0.00012 0.00000 -0.00681 -0.00942 1.86651 A14 2.10104 0.00009 0.00000 -0.00766 -0.00769 2.09335 A15 1.57304 -0.00019 0.00000 -0.02769 -0.02585 1.54719 A16 1.72440 0.00010 0.00000 0.05558 0.05532 1.77971 A17 1.90178 0.00019 0.00000 0.00951 0.00911 1.91089 A18 2.02705 0.00000 0.00000 -0.00690 -0.00548 2.02157 A19 1.51410 0.00038 0.00000 0.10212 0.10307 1.61716 A20 2.35434 -0.00018 0.00000 -0.00263 -0.00365 2.35070 A21 1.61690 0.00008 0.00000 0.00030 -0.00260 1.61430 A22 1.57331 -0.00023 0.00000 -0.07443 -0.07345 1.49987 A23 1.85784 0.00005 0.00000 -0.00714 -0.00690 1.85094 A24 1.91886 0.00005 0.00000 -0.00416 -0.00592 1.91294 A25 1.92686 -0.00006 0.00000 -0.00740 -0.00653 1.92033 A26 1.90322 0.00003 0.00000 0.01836 0.01951 1.92273 A27 1.86903 -0.00001 0.00000 0.02512 0.02545 1.89448 A28 1.98303 -0.00005 0.00000 -0.02264 -0.02379 1.95925 A29 1.84270 -0.00007 0.00000 0.06245 0.06133 1.90404 A30 1.91998 0.00000 0.00000 -0.00367 -0.00430 1.91568 A31 1.90609 0.00004 0.00000 -0.00223 -0.00088 1.90521 A32 1.97993 -0.00005 0.00000 0.01372 0.01269 1.99261 A33 1.85204 -0.00005 0.00000 0.01031 0.01012 1.86217 A34 1.92430 0.00003 0.00000 -0.00571 -0.00518 1.91912 A35 1.87652 0.00003 0.00000 -0.01275 -0.01262 1.86390 A36 1.72923 0.00015 0.00000 0.05648 0.05446 1.78370 A37 1.70529 -0.00002 0.00000 -0.00240 -0.00065 1.70464 A38 1.62406 -0.00015 0.00000 -0.02309 -0.02301 1.60106 A39 2.02189 0.00004 0.00000 -0.00927 -0.00967 2.01222 A40 2.09144 0.00010 0.00000 -0.00771 -0.00736 2.08408 A41 2.10227 -0.00013 0.00000 0.00552 0.00524 2.10751 A42 2.10732 -0.00007 0.00000 0.00383 0.00412 2.11144 A43 2.06264 0.00014 0.00000 -0.01319 -0.01378 2.04887 A44 2.10054 -0.00005 0.00000 0.00809 0.00828 2.10882 A45 2.10127 0.00006 0.00000 0.00348 0.00349 2.10476 A46 2.06095 -0.00016 0.00000 0.00320 0.00300 2.06395 A47 2.10840 0.00009 0.00000 -0.00625 -0.00615 2.10225 A48 1.75356 0.00007 0.00000 -0.02900 -0.03118 1.72237 A49 1.61509 -0.00013 0.00000 0.01837 0.01871 1.63380 A50 1.69874 -0.00001 0.00000 -0.00688 -0.00568 1.69306 A51 2.08442 0.00008 0.00000 0.01718 0.01764 2.10206 A52 2.02382 -0.00010 0.00000 0.00110 0.00121 2.02503 A53 2.10405 0.00005 0.00000 -0.01174 -0.01220 2.09185 D1 3.12136 -0.00003 0.00000 -0.02379 -0.02281 3.09855 D2 -0.02292 0.00007 0.00000 -0.00038 -0.00027 -0.02319 D3 0.02611 -0.00015 0.00000 -0.01823 -0.01880 0.00731 D4 -3.11122 -0.00002 0.00000 -0.01573 -0.01681 -3.12803 D5 1.62621 0.00005 0.00000 0.01658 0.01453 1.64074 D6 2.68468 0.00001 0.00000 0.01908 0.01977 2.70445 D7 0.01072 0.00005 0.00000 0.02012 0.02027 0.03098 D8 -1.93834 0.00006 0.00000 0.02242 0.02575 -1.91258 D9 -0.46032 0.00014 0.00000 0.04874 0.04830 -0.41201 D10 -3.13427 0.00018 0.00000 0.04979 0.04880 -3.08548 D11 1.19986 0.00019 0.00000 0.05208 0.05428 1.25414 D12 2.64530 -0.00012 0.00000 -0.04827 -0.04784 2.59747 D13 0.00516 -0.00014 0.00000 -0.03027 -0.03076 -0.02560 D14 -1.83349 -0.00025 0.00000 -0.08705 -0.08632 -1.91981 D15 0.00444 0.00001 0.00000 -0.05052 -0.05074 -0.04629 D16 -2.63570 -0.00002 0.00000 -0.03253 -0.03366 -2.66936 D17 1.80883 -0.00013 0.00000 -0.08930 -0.08922 1.71962 D18 -1.78193 0.00012 0.00000 -0.08162 -0.08152 -1.86345 D19 1.86112 0.00010 0.00000 -0.06363 -0.06445 1.79667 D20 0.02246 -0.00001 0.00000 -0.12040 -0.12000 -0.09754 D21 0.84746 0.00023 0.00000 0.11975 0.11943 0.96689 D22 -1.20937 0.00016 0.00000 0.11659 0.11600 -1.09337 D23 2.95691 0.00032 0.00000 0.11571 0.11498 3.07189 D24 2.95770 0.00004 0.00000 0.12120 0.12115 3.07886 D25 0.90088 -0.00003 0.00000 0.11804 0.11773 1.01860 D26 -1.21603 0.00013 0.00000 0.11716 0.11670 -1.09932 D27 -1.09494 0.00004 0.00000 0.12273 0.12299 -0.97195 D28 3.13142 -0.00003 0.00000 0.11957 0.11956 -3.03220 D29 1.01452 0.00013 0.00000 0.11869 0.11854 1.13306 D30 -0.01944 0.00019 0.00000 0.03110 0.03158 0.01214 D31 3.11675 0.00001 0.00000 0.02792 0.02907 -3.13737 D32 -1.54609 -0.00025 0.00000 -0.07733 -0.07723 -1.62332 D33 -2.69317 0.00018 0.00000 0.04269 0.04215 -2.65102 D34 0.44302 0.00001 0.00000 0.03951 0.03964 0.48266 D35 2.06336 -0.00026 0.00000 -0.06574 -0.06666 1.99670 D36 1.92569 0.00032 0.00000 0.04340 0.04127 1.96696 D37 -1.22130 0.00015 0.00000 0.04022 0.03876 -1.18254 D38 1.04774 0.00005 0.00000 0.12331 0.12239 1.17013 D39 -1.05631 -0.00001 0.00000 0.10586 0.10510 -0.95121 D40 3.11071 -0.00004 0.00000 0.11543 0.11494 -3.05753 D41 -3.00038 0.00004 0.00000 0.11849 0.11822 -2.88216 D42 1.17875 -0.00002 0.00000 0.10104 0.10093 1.27969 D43 -0.93741 -0.00005 0.00000 0.11061 0.11078 -0.82663 D44 -0.89194 0.00011 0.00000 0.11095 0.11034 -0.78160 D45 -2.99599 0.00005 0.00000 0.09350 0.09305 -2.90294 D46 1.17103 0.00002 0.00000 0.10307 0.10289 1.27392 D47 -1.84472 -0.00006 0.00000 0.07370 0.07294 -1.77178 D48 0.05521 0.00013 0.00000 0.08622 0.08676 0.14197 D49 2.41078 -0.00006 0.00000 0.07856 0.08097 2.49175 D50 -2.75765 0.00004 0.00000 -0.04674 -0.04727 -2.80492 D51 1.46649 -0.00006 0.00000 -0.06229 -0.06338 1.40312 D52 -0.73497 0.00002 0.00000 -0.02479 -0.02438 -0.75936 D53 -0.03207 0.00027 0.00000 0.10058 0.10020 0.06813 D54 1.99396 0.00023 0.00000 0.10966 0.10946 2.10342 D55 -2.19657 0.00026 0.00000 0.10085 0.10105 -2.09552 D56 -2.06280 0.00016 0.00000 0.10096 0.10068 -1.96212 D57 -0.03677 0.00012 0.00000 0.11003 0.10994 0.07317 D58 2.05589 0.00016 0.00000 0.10123 0.10152 2.15741 D59 2.13722 0.00018 0.00000 0.07091 0.07042 2.20764 D60 -2.11994 0.00015 0.00000 0.07999 0.07968 -2.04026 D61 -0.02728 0.00018 0.00000 0.07118 0.07127 0.04399 D62 1.03226 -0.00011 0.00000 -0.08169 -0.08185 0.95041 D63 2.75966 -0.00019 0.00000 -0.07266 -0.07408 2.68558 D64 -0.77502 -0.00011 0.00000 -0.05827 -0.05887 -0.83389 D65 3.04793 -0.00009 0.00000 -0.07995 -0.07925 2.96868 D66 -1.50786 -0.00017 0.00000 -0.07093 -0.07148 -1.57934 D67 1.24065 -0.00009 0.00000 -0.05653 -0.05627 1.18438 D68 -1.13270 -0.00008 0.00000 -0.05358 -0.05222 -1.18492 D69 0.59470 -0.00017 0.00000 -0.04455 -0.04445 0.55025 D70 -2.93998 -0.00008 0.00000 -0.03015 -0.02924 -2.96922 D71 1.17083 -0.00016 0.00000 -0.06183 -0.06408 1.10675 D72 2.97193 -0.00009 0.00000 -0.03694 -0.03845 2.93348 D73 -0.55435 -0.00010 0.00000 -0.06684 -0.06774 -0.62209 D74 -0.99132 -0.00014 0.00000 -0.06271 -0.06374 -1.05505 D75 0.80979 -0.00007 0.00000 -0.03782 -0.03811 0.77167 D76 -2.71650 -0.00008 0.00000 -0.06772 -0.06740 -2.78390 D77 -3.00295 -0.00012 0.00000 -0.06487 -0.06609 -3.06904 D78 -1.20185 -0.00005 0.00000 -0.03998 -0.04047 -1.24231 D79 1.55506 -0.00006 0.00000 -0.06988 -0.06975 1.48530 D80 1.78488 -0.00010 0.00000 -0.03546 -0.03389 1.75099 D81 -1.18688 -0.00018 0.00000 -0.02774 -0.02581 -1.21269 D82 -2.71317 0.00001 0.00000 0.01523 0.01451 -2.69866 D83 0.59826 -0.00007 0.00000 0.02295 0.02258 0.62084 D84 0.02587 0.00004 0.00000 -0.01951 -0.01990 0.00596 D85 -2.94589 -0.00004 0.00000 -0.01179 -0.01183 -2.95772 D86 2.96765 0.00008 0.00000 0.00593 0.00552 2.97316 D87 -0.00568 0.00012 0.00000 0.00366 0.00384 -0.00184 D88 -0.00480 0.00000 0.00000 0.01404 0.01399 0.00919 D89 -2.97812 0.00005 0.00000 0.01177 0.01232 -2.96580 D90 1.20438 0.00000 0.00000 -0.02040 -0.02234 1.18204 D91 -0.60248 -0.00002 0.00000 -0.00066 -0.00047 -0.60295 D92 2.95055 -0.00007 0.00000 -0.01907 -0.01966 2.93089 D93 -1.76822 0.00005 0.00000 -0.02367 -0.02498 -1.79320 D94 2.70810 0.00003 0.00000 -0.00393 -0.00311 2.70499 D95 -0.02205 -0.00003 0.00000 -0.02233 -0.02230 -0.04435 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.304269 0.001800 NO RMS Displacement 0.069110 0.001200 NO Predicted change in Energy=-8.854807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.526107 -1.188198 1.157564 2 6 0 -2.808499 0.151677 0.851577 3 8 0 -3.482479 0.763912 1.664605 4 6 0 -2.201319 0.475463 -0.461967 5 1 0 -2.607619 1.280147 -1.078620 6 6 0 -1.593217 -0.700375 -0.945455 7 1 0 -1.480401 -0.988329 -1.994252 8 6 0 -1.793846 -1.731723 0.080114 9 8 0 -1.481257 -2.907315 0.188537 10 6 0 0.707416 -0.334096 0.630941 11 1 0 0.264956 -1.262845 1.100390 12 1 0 1.804059 -0.354888 0.875019 13 6 0 0.057889 0.903957 1.236688 14 1 0 -0.652249 0.599534 2.053710 15 1 0 0.852539 1.539802 1.719014 16 6 0 -0.645103 1.769724 0.248150 17 1 0 -1.290231 2.551405 0.681567 18 6 0 -0.117087 1.910934 -1.038600 19 1 0 -0.328887 2.804848 -1.642045 20 6 0 0.498016 0.795821 -1.605317 21 1 0 0.789558 0.795934 -2.665312 22 6 0 0.549925 -0.386663 -0.854408 23 1 0 0.844562 -1.330902 -1.338420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.403082 0.000000 3 O 2.232145 1.220694 0.000000 4 C 2.344384 1.482870 2.499376 0.000000 5 H 3.331650 2.244874 2.925262 1.092180 0.000000 6 C 2.351796 2.330714 3.539189 1.409307 2.229173 7 H 3.326769 3.340988 4.523925 2.238372 2.693508 8 C 1.411568 2.274175 3.404451 2.309017 3.328101 9 O 2.232956 3.399798 4.434138 3.519210 4.517657 10 C 3.385631 3.556166 4.453011 3.211009 4.064214 11 H 2.792646 3.392478 4.297598 3.397821 4.412094 12 H 4.418662 4.640350 5.461011 4.303495 5.094403 13 C 3.325719 2.988380 3.568883 2.858856 3.550648 14 H 2.740512 2.509007 2.861577 2.956965 3.754756 15 H 4.378637 4.010304 4.404242 3.900711 4.457226 16 C 3.621396 2.768119 3.326966 2.145037 2.418981 17 H 3.967190 2.844774 2.994569 2.539150 2.539658 18 C 4.497904 3.729807 4.466413 2.595594 2.569483 19 H 5.348832 4.405218 5.004447 3.213195 2.799067 20 C 4.551392 4.169448 5.151480 2.948947 3.186997 21 H 5.435513 5.072435 6.082722 3.728643 3.780591 22 C 3.761976 3.805156 4.891782 2.909745 3.577514 23 H 4.196631 4.509877 5.668306 3.648085 4.336200 6 7 8 9 10 6 C 0.000000 7 H 1.093444 0.000000 8 C 1.468238 2.225731 0.000000 9 O 2.483759 2.906386 1.221264 0.000000 10 C 2.812846 3.479397 2.917719 3.406974 0.000000 11 H 2.820401 3.563487 2.345096 2.566129 1.130809 12 H 3.869751 4.406999 3.933506 4.216568 1.123668 13 C 3.172032 4.047970 3.422484 4.241862 1.523677 14 H 3.401497 4.426414 3.260841 4.057600 2.178216 15 H 4.254352 5.061857 4.515775 5.250316 2.171740 16 C 2.902585 3.651430 3.688899 4.751568 2.530197 17 H 3.648708 4.441383 4.354372 5.484268 3.509882 18 C 3.001096 3.343295 4.163171 5.155808 2.916733 19 H 3.790826 3.979727 5.068769 6.108011 4.011653 20 C 2.654671 2.692322 3.805495 4.566033 2.514242 21 H 3.297646 2.964225 4.538765 5.197606 3.485541 22 C 2.167894 2.404885 2.859332 3.401048 1.494600 23 H 2.548481 2.439862 3.022266 3.197829 2.211519 11 12 13 14 15 11 H 0.000000 12 H 1.801115 0.000000 13 C 2.180937 2.182798 0.000000 14 H 2.284412 2.886812 1.124497 0.000000 15 H 2.929638 2.282010 1.126235 1.805689 0.000000 16 C 3.278870 3.302323 1.490288 2.151614 2.111691 17 H 4.140352 4.249540 2.199925 2.469736 2.586716 18 C 3.846311 3.533651 2.494305 3.401258 2.946582 19 H 4.941632 4.568261 3.471324 4.315852 3.780585 20 C 3.407825 3.030173 2.877916 3.840588 3.424963 21 H 4.323689 3.858438 3.971475 4.938274 4.447428 22 C 2.161050 2.136534 2.506089 3.297720 3.228830 23 H 2.507662 2.602412 3.499234 4.180141 4.193913 16 17 18 19 20 16 C 0.000000 17 H 1.102300 0.000000 18 C 1.398023 2.178404 0.000000 19 H 2.178145 2.527368 1.099130 0.000000 20 C 2.385487 3.392600 1.393914 2.172857 0.000000 21 H 3.390395 4.313791 2.170581 2.516690 1.099357 22 C 2.700690 3.791785 2.399538 3.402708 1.401723 23 H 3.788164 4.869291 3.394726 4.309710 2.171240 21 22 23 21 H 0.000000 22 C 2.176082 0.000000 23 H 2.507409 1.101212 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.071009 -0.045570 0.276189 2 6 0 -1.456554 1.117121 -0.212926 3 8 0 -1.962829 2.178165 0.115654 4 6 0 -0.309388 0.723323 -1.066059 5 1 0 0.052891 1.389482 -1.852089 6 6 0 -0.279972 -0.685072 -1.107345 7 1 0 0.068288 -1.302552 -1.939843 8 6 0 -1.380049 -1.155354 -0.256237 9 8 0 -1.807063 -2.252967 0.066858 10 6 0 1.019771 -0.877217 1.379792 11 1 0 0.011908 -1.328594 1.623103 12 1 0 1.737184 -1.291553 2.138920 13 6 0 0.943578 0.639620 1.502234 14 1 0 -0.074335 0.940410 1.873544 15 1 0 1.685414 0.985765 2.275712 16 6 0 1.262019 1.370171 0.242929 17 1 0 1.016942 2.444873 0.247105 18 6 0 2.242857 0.863993 -0.615097 19 1 0 2.793225 1.526117 -1.298305 20 6 0 2.342466 -0.521713 -0.728645 21 1 0 2.981347 -0.975437 -1.499716 22 6 0 1.461451 -1.313934 0.020371 23 1 0 1.377263 -2.391160 -0.192146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214061 0.8835473 0.6777885 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9815716972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999229 -0.032316 -0.001984 -0.022221 Ang= -4.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492025712923E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000494253 -0.005152959 0.003934274 2 6 -0.003561651 0.001720173 0.001540451 3 8 0.000601706 0.000904141 0.000971760 4 6 0.001057870 0.011645062 -0.001443263 5 1 -0.001694179 0.000082904 -0.000674402 6 6 0.007780749 0.006293396 -0.011728066 7 1 -0.000640242 0.001158663 -0.000624577 8 6 -0.001676898 -0.014072279 0.008116559 9 8 -0.000242215 -0.001289626 0.001040053 10 6 -0.005713610 0.000125432 -0.003858856 11 1 0.002932508 0.002826661 -0.001422640 12 1 0.000086524 0.001258816 -0.000733391 13 6 0.000968583 -0.000898362 0.001728156 14 1 -0.000061298 -0.000036137 -0.000433034 15 1 0.000025998 -0.000406003 0.000516373 16 6 -0.002019440 -0.000562775 0.000096700 17 1 -0.000234018 0.000658240 -0.000533023 18 6 0.001641402 -0.002368269 -0.000835835 19 1 0.000415242 0.000136713 0.000175166 20 6 0.001016220 -0.003119980 0.002815066 21 1 0.000075477 -0.000050084 0.000105184 22 6 -0.002339821 0.001643399 0.000999144 23 1 0.001086840 -0.000497128 0.000248201 ------------------------------------------------------------------- Cartesian Forces: Max 0.014072279 RMS 0.003471091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014782045 RMS 0.001691736 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07242 0.00189 0.00411 0.00629 0.01168 Eigenvalues --- 0.01373 0.01569 0.01765 0.01894 0.02196 Eigenvalues --- 0.02457 0.02711 0.02895 0.03264 0.03451 Eigenvalues --- 0.03743 0.03893 0.03998 0.04643 0.04764 Eigenvalues --- 0.04880 0.04988 0.05281 0.05814 0.06774 Eigenvalues --- 0.07425 0.08133 0.08592 0.09323 0.10136 Eigenvalues --- 0.10475 0.10832 0.11014 0.11896 0.13194 Eigenvalues --- 0.14594 0.15488 0.16481 0.19181 0.22095 Eigenvalues --- 0.24665 0.29972 0.31388 0.32065 0.32580 Eigenvalues --- 0.33193 0.33970 0.34464 0.34750 0.34832 Eigenvalues --- 0.35547 0.36501 0.36823 0.37321 0.40123 Eigenvalues --- 0.42470 0.44778 0.48997 0.51259 0.54710 Eigenvalues --- 0.65092 1.17727 1.186361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.58212 0.42146 -0.16802 0.15650 -0.14510 D9 D91 D69 R6 D16 1 0.14210 0.14179 -0.14025 -0.13608 -0.13546 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00930 0.01659 -0.00266 -0.07242 2 R2 -0.00304 0.01273 -0.00067 0.00189 3 R3 0.00056 0.00007 0.00145 0.00411 4 R4 0.00294 -0.01388 -0.00028 0.00629 5 R5 0.01230 -0.02619 -0.00050 0.01168 6 R6 0.06517 -0.13608 -0.00046 0.01373 7 R7 -0.25108 0.58212 -0.00034 0.01569 8 R8 0.01204 -0.01345 0.00109 0.01765 9 R9 0.00829 0.00892 0.00034 0.01894 10 R10 -0.21820 0.42146 -0.00035 0.02196 11 R11 0.00043 0.00071 0.00080 0.02457 12 R12 0.39426 0.04962 0.00050 0.02711 13 R13 0.00672 -0.00749 -0.00116 0.02895 14 R14 -0.00182 0.00242 -0.00042 0.03264 15 R15 0.01002 0.00460 -0.00045 0.03451 16 R16 0.01785 -0.01852 -0.00004 0.03743 17 R17 -0.00137 -0.00194 0.00008 0.03893 18 R18 -0.00291 0.00587 0.00003 0.03998 19 R19 0.02819 -0.04740 -0.00081 0.04643 20 R20 0.00699 -0.00563 -0.00028 0.04764 21 R21 0.05509 -0.13424 0.00014 0.04880 22 R22 -0.00263 0.00230 -0.00039 0.04988 23 R23 -0.03308 0.10505 -0.00045 0.05281 24 R24 -0.00267 0.00083 -0.00069 0.05814 25 R25 0.05501 -0.11725 -0.00092 0.06774 26 R26 0.00722 -0.00173 -0.00002 0.07425 27 A1 0.01014 -0.01468 0.00016 0.08133 28 A2 -0.00116 0.00334 0.00025 0.08592 29 A3 0.00460 -0.01156 -0.00085 0.09323 30 A4 -0.00341 0.00773 -0.00307 0.10136 31 A5 -0.03086 0.01317 -0.00115 0.10475 32 A6 -0.00516 0.02362 -0.00028 0.10832 33 A7 0.06768 -0.06772 0.00067 0.11014 34 A8 -0.05422 0.04006 -0.00139 0.11896 35 A9 0.10667 -0.06804 -0.00274 0.13194 36 A10 0.00068 -0.01783 -0.00049 0.14594 37 A11 -0.05344 0.02428 -0.00028 0.15488 38 A12 -0.01825 0.02868 0.00394 0.16481 39 A13 0.00271 -0.00012 0.00186 0.19181 40 A14 -0.02201 0.00308 -0.00372 0.22095 41 A15 0.10576 -0.05932 0.01124 0.24665 42 A16 0.06824 -0.04914 -0.00746 0.29972 43 A17 0.00880 -0.02475 0.00359 0.31388 44 A18 -0.00534 0.00932 0.00005 0.32065 45 A19 0.06528 -0.01355 -0.00350 0.32580 46 A20 -0.00345 0.01537 0.00320 0.33193 47 A21 -0.06824 0.02889 -0.00022 0.33970 48 A22 0.01460 -0.00910 -0.00056 0.34464 49 A23 -0.00460 -0.00574 -0.00008 0.34750 50 A24 0.03441 -0.00360 0.00256 0.34832 51 A25 -0.01522 0.02404 0.00257 0.35547 52 A26 -0.00231 -0.02433 -0.00004 0.36501 53 A27 0.01009 -0.01971 -0.00136 0.36823 54 A28 -0.02174 0.02730 0.00074 0.37321 55 A29 -0.10567 0.04929 0.00075 0.40123 56 A30 0.00711 0.00961 -0.00409 0.42470 57 A31 -0.00079 -0.01383 0.00042 0.44778 58 A32 -0.01282 0.01893 -0.00184 0.48997 59 A33 0.00411 -0.00024 -0.00490 0.51259 60 A34 -0.00360 0.01621 0.01148 0.54710 61 A35 0.00705 -0.03337 0.00219 0.65092 62 A36 0.05333 -0.07640 0.00076 1.17727 63 A37 0.01957 -0.01916 0.00336 1.18636 64 A38 0.08190 -0.08666 0.000001000.00000 65 A39 -0.00221 0.02254 0.000001000.00000 66 A40 -0.04754 0.05066 0.000001000.00000 67 A41 -0.01609 0.00343 0.000001000.00000 68 A42 -0.00703 0.01685 0.000001000.00000 69 A43 -0.01731 0.02785 0.000001000.00000 70 A44 0.02774 -0.04038 0.000001000.00000 71 A45 0.02706 -0.03432 0.000001000.00000 72 A46 -0.01815 0.01921 0.000001000.00000 73 A47 -0.00533 0.01818 0.000001000.00000 74 A48 0.07879 -0.05586 0.000001000.00000 75 A49 0.06483 -0.05043 0.000001000.00000 76 A50 0.02574 -0.02334 0.000001000.00000 77 A51 -0.04771 0.02522 0.000001000.00000 78 A52 -0.00460 0.01230 0.000001000.00000 79 A53 -0.01229 0.01186 0.000001000.00000 80 D1 0.00448 0.02317 0.000001000.00000 81 D2 0.00332 0.04336 0.000001000.00000 82 D3 -0.00198 -0.02844 0.000001000.00000 83 D4 -0.00297 -0.02073 0.000001000.00000 84 D5 -0.05058 -0.00427 0.000001000.00000 85 D6 -0.19034 0.11639 0.000001000.00000 86 D7 -0.00397 -0.04156 0.000001000.00000 87 D8 -0.02966 -0.00226 0.000001000.00000 88 D9 -0.19188 0.14210 0.000001000.00000 89 D10 -0.00550 -0.01585 0.000001000.00000 90 D11 -0.03119 0.02344 0.000001000.00000 91 D12 -0.18520 0.13378 0.000001000.00000 92 D13 0.00286 0.02298 0.000001000.00000 93 D14 -0.06742 0.06626 0.000001000.00000 94 D15 0.00398 -0.02466 0.000001000.00000 95 D16 0.19204 -0.13546 0.000001000.00000 96 D17 0.12176 -0.09218 0.000001000.00000 97 D18 -0.11090 0.06005 0.000001000.00000 98 D19 0.07716 -0.05075 0.000001000.00000 99 D20 0.00688 -0.00747 0.000001000.00000 100 D21 0.02019 -0.00519 0.000001000.00000 101 D22 0.00205 -0.00251 0.000001000.00000 102 D23 0.00167 0.01152 0.000001000.00000 103 D24 0.01325 -0.00974 0.000001000.00000 104 D25 -0.00489 -0.00706 0.000001000.00000 105 D26 -0.00527 0.00697 0.000001000.00000 106 D27 -0.00111 0.00075 0.000001000.00000 107 D28 -0.01925 0.00343 0.000001000.00000 108 D29 -0.01963 0.01746 0.000001000.00000 109 D30 -0.00064 0.00237 0.000001000.00000 110 D31 0.00063 -0.00747 0.000001000.00000 111 D32 -0.04622 0.00809 0.000001000.00000 112 D33 0.18414 -0.10670 0.000001000.00000 113 D34 0.18541 -0.11653 0.000001000.00000 114 D35 0.13856 -0.10098 0.000001000.00000 115 D36 0.02390 -0.00784 0.000001000.00000 116 D37 0.02516 -0.01768 0.000001000.00000 117 D38 -0.02131 0.01728 0.000001000.00000 118 D39 0.00026 0.01178 0.000001000.00000 119 D40 -0.00269 0.01221 0.000001000.00000 120 D41 -0.03885 0.02134 0.000001000.00000 121 D42 -0.01728 0.01584 0.000001000.00000 122 D43 -0.02023 0.01627 0.000001000.00000 123 D44 -0.03033 0.00600 0.000001000.00000 124 D45 -0.00875 0.00050 0.000001000.00000 125 D46 -0.01170 0.00093 0.000001000.00000 126 D47 0.05604 -0.00587 0.000001000.00000 127 D48 0.06455 -0.02968 0.000001000.00000 128 D49 0.06484 -0.01583 0.000001000.00000 129 D50 -0.02052 -0.01897 0.000001000.00000 130 D51 -0.03326 0.01498 0.000001000.00000 131 D52 -0.01896 -0.03317 0.000001000.00000 132 D53 -0.05445 -0.01139 0.000001000.00000 133 D54 -0.04591 -0.01418 0.000001000.00000 134 D55 -0.04584 -0.05424 0.000001000.00000 135 D56 -0.06770 0.01178 0.000001000.00000 136 D57 -0.05916 0.00898 0.000001000.00000 137 D58 -0.05909 -0.03108 0.000001000.00000 138 D59 -0.06426 0.03547 0.000001000.00000 139 D60 -0.05571 0.03267 0.000001000.00000 140 D61 -0.05564 -0.00738 0.000001000.00000 141 D62 0.09045 -0.02065 0.000001000.00000 142 D63 0.20429 -0.10883 0.000001000.00000 143 D64 0.02026 0.03257 0.000001000.00000 144 D65 0.08232 -0.02552 0.000001000.00000 145 D66 0.19616 -0.11370 0.000001000.00000 146 D67 0.01213 0.02770 0.000001000.00000 147 D68 0.07223 -0.05208 0.000001000.00000 148 D69 0.18607 -0.14025 0.000001000.00000 149 D70 0.00204 0.00115 0.000001000.00000 150 D71 0.01181 0.02288 0.000001000.00000 151 D72 0.06279 -0.03314 0.000001000.00000 152 D73 -0.10314 0.15650 0.000001000.00000 153 D74 0.01470 -0.01651 0.000001000.00000 154 D75 0.06569 -0.07253 0.000001000.00000 155 D76 -0.10025 0.11711 0.000001000.00000 156 D77 0.00783 -0.00624 0.000001000.00000 157 D78 0.05882 -0.06226 0.000001000.00000 158 D79 -0.10712 0.12737 0.000001000.00000 159 D80 0.07063 -0.01427 0.000001000.00000 160 D81 0.04649 -0.03719 0.000001000.00000 161 D82 0.17239 -0.14510 0.000001000.00000 162 D83 0.14826 -0.16802 0.000001000.00000 163 D84 -0.00003 0.06053 0.000001000.00000 164 D85 -0.02417 0.03761 0.000001000.00000 165 D86 0.00387 0.04707 0.000001000.00000 166 D87 -0.01976 0.02443 0.000001000.00000 167 D88 -0.01650 0.01805 0.000001000.00000 168 D89 -0.04013 -0.00459 0.000001000.00000 169 D90 -0.03283 0.04996 0.000001000.00000 170 D91 -0.15616 0.14179 0.000001000.00000 171 D92 0.03364 -0.00524 0.000001000.00000 172 D93 -0.05963 0.03255 0.000001000.00000 173 D94 -0.18296 0.12438 0.000001000.00000 174 D95 0.00684 -0.02265 0.000001000.00000 RFO step: Lambda0=9.768774916D-05 Lambda=-2.24886395D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02578274 RMS(Int)= 0.00033751 Iteration 2 RMS(Cart)= 0.00037964 RMS(Int)= 0.00013768 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65144 0.00768 0.00000 0.01432 0.01436 2.66580 R2 2.66748 0.00241 0.00000 -0.00363 -0.00358 2.66390 R3 2.30678 0.00077 0.00000 -0.00027 -0.00027 2.30650 R4 2.80222 0.00600 0.00000 0.01016 0.01013 2.81235 R5 2.06392 0.00107 0.00000 0.00030 0.00030 2.06422 R6 2.66320 0.00585 0.00000 0.00506 0.00505 2.66825 R7 4.05353 -0.00193 0.00000 0.04037 0.04029 4.09382 R8 2.06631 0.00023 0.00000 -0.00201 -0.00201 2.06430 R9 2.77457 0.01478 0.00000 0.05005 0.04994 2.82450 R10 4.09673 -0.00142 0.00000 0.00188 0.00201 4.09874 R11 2.30785 0.00127 0.00000 -0.00121 -0.00121 2.30664 R12 4.43159 -0.00054 0.00000 0.08098 0.08096 4.51255 R13 2.13692 -0.00190 0.00000 -0.01323 -0.01313 2.12379 R14 2.12343 -0.00010 0.00000 0.00468 0.00468 2.12811 R15 2.87933 -0.00070 0.00000 -0.00427 -0.00418 2.87516 R16 2.82438 -0.00318 0.00000 -0.01213 -0.01200 2.81238 R17 2.12499 -0.00027 0.00000 -0.00134 -0.00134 2.12365 R18 2.12828 0.00001 0.00000 0.00020 0.00020 2.12847 R19 2.81624 0.00036 0.00000 -0.00092 -0.00093 2.81530 R20 2.08304 0.00039 0.00000 -0.00002 -0.00002 2.08303 R21 2.64188 0.00075 0.00000 -0.00466 -0.00475 2.63714 R22 2.07706 -0.00006 0.00000 0.00054 0.00054 2.07760 R23 2.63412 -0.00016 0.00000 0.00400 0.00386 2.63797 R24 2.07748 -0.00008 0.00000 0.00024 0.00024 2.07772 R25 2.64887 -0.00402 0.00000 -0.01268 -0.01273 2.63614 R26 2.08099 0.00061 0.00000 0.00171 0.00171 2.08270 A1 1.88142 0.00051 0.00000 0.00226 0.00231 1.88372 A2 2.03178 -0.00065 0.00000 -0.00571 -0.00574 2.02604 A3 1.89577 0.00174 0.00000 0.00870 0.00861 1.90438 A4 2.35540 -0.00107 0.00000 -0.00262 -0.00264 2.35276 A5 2.10446 0.00081 0.00000 0.00285 0.00284 2.10730 A6 1.87381 -0.00091 0.00000 -0.00405 -0.00407 1.86974 A7 1.70678 0.00015 0.00000 0.00643 0.00658 1.71336 A8 2.19141 0.00001 0.00000 0.00453 0.00457 2.19598 A9 1.58305 0.00105 0.00000 -0.00751 -0.00733 1.57572 A10 1.87963 -0.00099 0.00000 -0.00414 -0.00452 1.87511 A11 2.20595 -0.00031 0.00000 -0.00331 -0.00333 2.20261 A12 1.86239 -0.00018 0.00000 0.00048 0.00047 1.86285 A13 1.86651 -0.00005 0.00000 0.00663 0.00630 1.87280 A14 2.09335 0.00054 0.00000 0.00362 0.00368 2.09703 A15 1.54719 0.00047 0.00000 0.01039 0.01060 1.55779 A16 1.77971 -0.00054 0.00000 -0.02084 -0.02077 1.75894 A17 1.91089 -0.00118 0.00000 -0.00700 -0.00706 1.90383 A18 2.02157 -0.00004 0.00000 0.00418 0.00431 2.02588 A19 1.61716 0.00055 0.00000 -0.02843 -0.02834 1.58883 A20 2.35070 0.00123 0.00000 0.00283 0.00276 2.35345 A21 1.61430 -0.00352 0.00000 -0.00686 -0.00719 1.60711 A22 1.49987 0.00232 0.00000 0.02749 0.02753 1.52739 A23 1.85094 -0.00022 0.00000 -0.00208 -0.00210 1.84884 A24 1.91294 -0.00064 0.00000 0.01123 0.01103 1.92398 A25 1.92033 0.00087 0.00000 0.00118 0.00080 1.92113 A26 1.92273 -0.00080 0.00000 -0.01645 -0.01624 1.90649 A27 1.89448 -0.00100 0.00000 -0.01576 -0.01550 1.87898 A28 1.95925 0.00168 0.00000 0.02025 0.01999 1.97923 A29 1.90404 0.00243 0.00000 -0.02462 -0.02454 1.87950 A30 1.91568 0.00028 0.00000 0.00497 0.00483 1.92051 A31 1.90521 -0.00008 0.00000 -0.00165 -0.00138 1.90383 A32 1.99261 -0.00071 0.00000 -0.00987 -0.01003 1.98258 A33 1.86217 -0.00014 0.00000 -0.00329 -0.00333 1.85884 A34 1.91912 0.00051 0.00000 0.00562 0.00577 1.92489 A35 1.86390 0.00016 0.00000 0.00442 0.00436 1.86826 A36 1.78370 0.00074 0.00000 -0.02231 -0.02260 1.76110 A37 1.70464 -0.00047 0.00000 -0.00452 -0.00424 1.70039 A38 1.60106 0.00012 0.00000 0.00499 0.00503 1.60608 A39 2.01222 0.00051 0.00000 0.00791 0.00783 2.02005 A40 2.08408 -0.00170 0.00000 0.00186 0.00182 2.08590 A41 2.10751 0.00104 0.00000 -0.00093 -0.00104 2.10647 A42 2.11144 -0.00007 0.00000 -0.00315 -0.00313 2.10831 A43 2.04887 0.00016 0.00000 0.01001 0.00994 2.05881 A44 2.10882 -0.00004 0.00000 -0.00602 -0.00598 2.10284 A45 2.10476 -0.00036 0.00000 -0.00297 -0.00295 2.10181 A46 2.06395 0.00090 0.00000 -0.00142 -0.00145 2.06250 A47 2.10225 -0.00050 0.00000 0.00442 0.00444 2.10669 A48 1.72237 0.00029 0.00000 0.00981 0.00946 1.73184 A49 1.63380 0.00024 0.00000 -0.00522 -0.00519 1.62861 A50 1.69306 0.00038 0.00000 0.00906 0.00929 1.70235 A51 2.10206 -0.00067 0.00000 -0.01134 -0.01122 2.09084 A52 2.02503 0.00019 0.00000 -0.00015 -0.00022 2.02480 A53 2.09185 0.00013 0.00000 0.00647 0.00635 2.09820 D1 3.09855 0.00035 0.00000 0.01722 0.01728 3.11583 D2 -0.02319 -0.00075 0.00000 0.00180 0.00181 -0.02138 D3 0.00731 0.00071 0.00000 0.00753 0.00745 0.01476 D4 -3.12803 -0.00008 0.00000 0.00651 0.00638 -3.12166 D5 1.64074 -0.00292 0.00000 -0.01041 -0.01051 1.63023 D6 2.70445 0.00027 0.00000 -0.00341 -0.00341 2.70104 D7 0.03098 0.00049 0.00000 -0.01085 -0.01093 0.02006 D8 -1.91258 0.00175 0.00000 -0.00779 -0.00749 -1.92007 D9 -0.41201 -0.00114 0.00000 -0.02293 -0.02299 -0.43500 D10 -3.08548 -0.00093 0.00000 -0.03037 -0.03051 -3.11599 D11 1.25414 0.00034 0.00000 -0.02731 -0.02707 1.22707 D12 2.59747 0.00024 0.00000 0.01799 0.01801 2.61548 D13 -0.02560 -0.00002 0.00000 0.01511 0.01506 -0.01054 D14 -1.91981 0.00069 0.00000 0.03560 0.03563 -1.88418 D15 -0.04629 0.00022 0.00000 0.01083 0.01078 -0.03551 D16 -2.66936 -0.00004 0.00000 0.00795 0.00783 -2.66153 D17 1.71962 0.00066 0.00000 0.02844 0.02840 1.74802 D18 -1.86345 -0.00036 0.00000 0.02189 0.02193 -1.84152 D19 1.79667 -0.00062 0.00000 0.01901 0.01897 1.81564 D20 -0.09754 0.00008 0.00000 0.03950 0.03955 -0.05799 D21 0.96689 -0.00082 0.00000 -0.04640 -0.04636 0.92053 D22 -1.09337 -0.00141 0.00000 -0.04737 -0.04746 -1.14083 D23 3.07189 -0.00243 0.00000 -0.04676 -0.04678 3.02511 D24 3.07886 0.00020 0.00000 -0.04414 -0.04409 3.03476 D25 1.01860 -0.00039 0.00000 -0.04510 -0.04519 0.97341 D26 -1.09932 -0.00141 0.00000 -0.04450 -0.04451 -1.14384 D27 -0.97195 0.00037 0.00000 -0.04343 -0.04331 -1.01526 D28 -3.03220 -0.00022 0.00000 -0.04440 -0.04441 -3.07661 D29 1.13306 -0.00124 0.00000 -0.04380 -0.04373 1.08933 D30 0.01214 -0.00041 0.00000 -0.01436 -0.01435 -0.00221 D31 -3.13737 0.00057 0.00000 -0.01307 -0.01299 3.13283 D32 -1.62332 0.00034 0.00000 0.01877 0.01865 -1.60467 D33 -2.65102 -0.00037 0.00000 -0.01463 -0.01466 -2.66569 D34 0.48266 0.00061 0.00000 -0.01334 -0.01331 0.46935 D35 1.99670 0.00038 0.00000 0.01850 0.01834 2.01504 D36 1.96696 -0.00075 0.00000 -0.01542 -0.01569 1.95127 D37 -1.18254 0.00024 0.00000 -0.01414 -0.01433 -1.19687 D38 1.17013 -0.00074 0.00000 -0.04559 -0.04571 1.12442 D39 -0.95121 -0.00016 0.00000 -0.03447 -0.03463 -0.98584 D40 -3.05753 -0.00039 0.00000 -0.04144 -0.04150 -3.09903 D41 -2.88216 -0.00091 0.00000 -0.04393 -0.04392 -2.92608 D42 1.27969 -0.00032 0.00000 -0.03281 -0.03284 1.24684 D43 -0.82663 -0.00056 0.00000 -0.03978 -0.03972 -0.86635 D44 -0.78160 -0.00030 0.00000 -0.03983 -0.03981 -0.82141 D45 -2.90294 0.00028 0.00000 -0.02871 -0.02873 -2.93167 D46 1.27392 0.00005 0.00000 -0.03568 -0.03560 1.23832 D47 -1.77178 0.00118 0.00000 -0.00326 -0.00344 -1.77522 D48 0.14197 -0.00020 0.00000 -0.01252 -0.01238 0.12959 D49 2.49175 0.00121 0.00000 -0.00954 -0.00934 2.48241 D50 -2.80492 0.00006 0.00000 0.00433 0.00452 -2.80040 D51 1.40312 0.00146 0.00000 0.01909 0.01919 1.42231 D52 -0.75936 -0.00081 0.00000 -0.01483 -0.01448 -0.77384 D53 0.06813 -0.00131 0.00000 -0.05294 -0.05309 0.01504 D54 2.10342 -0.00136 0.00000 -0.05503 -0.05516 2.04826 D55 -2.09552 -0.00168 0.00000 -0.05700 -0.05707 -2.15260 D56 -1.96212 -0.00020 0.00000 -0.04748 -0.04750 -2.00962 D57 0.07317 -0.00026 0.00000 -0.04957 -0.04957 0.02360 D58 2.15741 -0.00058 0.00000 -0.05153 -0.05148 2.10593 D59 2.20764 0.00050 0.00000 -0.02957 -0.02969 2.17795 D60 -2.04026 0.00044 0.00000 -0.03166 -0.03176 -2.07201 D61 0.04399 0.00012 0.00000 -0.03362 -0.03367 0.01031 D62 0.95041 0.00100 0.00000 0.05034 0.05053 1.00094 D63 2.68558 0.00130 0.00000 0.04738 0.04733 2.73291 D64 -0.83389 0.00036 0.00000 0.03480 0.03488 -0.79901 D65 2.96868 0.00065 0.00000 0.03959 0.03980 3.00848 D66 -1.57934 0.00094 0.00000 0.03663 0.03660 -1.54273 D67 1.18438 0.00001 0.00000 0.02405 0.02415 1.20853 D68 -1.18492 0.00004 0.00000 0.02111 0.02140 -1.16352 D69 0.55025 0.00034 0.00000 0.01815 0.01820 0.56845 D70 -2.96922 -0.00059 0.00000 0.00557 0.00575 -2.96347 D71 1.10675 0.00036 0.00000 0.02913 0.02875 1.13551 D72 2.93348 0.00040 0.00000 0.01448 0.01414 2.94762 D73 -0.62209 0.00029 0.00000 0.03613 0.03590 -0.58619 D74 -1.05505 0.00010 0.00000 0.02543 0.02529 -1.02976 D75 0.77167 0.00014 0.00000 0.01079 0.01067 0.78235 D76 -2.78390 0.00003 0.00000 0.03243 0.03244 -2.75146 D77 -3.06904 -0.00007 0.00000 0.02406 0.02387 -3.04517 D78 -1.24231 -0.00003 0.00000 0.00941 0.00926 -1.23306 D79 1.48530 -0.00014 0.00000 0.03105 0.03102 1.51632 D80 1.75099 -0.00025 0.00000 0.01414 0.01433 1.76532 D81 -1.21269 -0.00059 0.00000 0.00948 0.00964 -1.20305 D82 -2.69866 0.00038 0.00000 -0.00851 -0.00865 -2.70730 D83 0.62084 0.00003 0.00000 -0.01316 -0.01333 0.60751 D84 0.00596 0.00008 0.00000 0.01651 0.01638 0.02235 D85 -2.95772 -0.00026 0.00000 0.01186 0.01169 -2.94603 D86 2.97316 0.00018 0.00000 -0.00085 -0.00086 2.97230 D87 -0.00184 -0.00012 0.00000 -0.00151 -0.00152 -0.00336 D88 0.00919 -0.00016 0.00000 -0.00580 -0.00583 0.00336 D89 -2.96580 -0.00046 0.00000 -0.00646 -0.00650 -2.97230 D90 1.18204 0.00017 0.00000 0.01023 0.01002 1.19206 D91 -0.60295 -0.00019 0.00000 0.00409 0.00422 -0.59873 D92 2.93089 0.00078 0.00000 0.01876 0.01882 2.94972 D93 -1.79320 -0.00015 0.00000 0.01030 0.01009 -1.78312 D94 2.70499 -0.00051 0.00000 0.00416 0.00428 2.70928 D95 -0.04435 0.00046 0.00000 0.01883 0.01889 -0.02546 Item Value Threshold Converged? Maximum Force 0.014782 0.000450 NO RMS Force 0.001692 0.000300 NO Maximum Displacement 0.096086 0.001800 NO RMS Displacement 0.025836 0.001200 NO Predicted change in Energy=-1.182543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.509201 -1.220432 1.156970 2 6 0 -2.794234 0.131155 0.870637 3 8 0 -3.435664 0.734974 1.715451 4 6 0 -2.214243 0.481346 -0.454434 5 1 0 -2.634167 1.294848 -1.050323 6 6 0 -1.604565 -0.686195 -0.963179 7 1 0 -1.496862 -0.950767 -2.017549 8 6 0 -1.799005 -1.755343 0.063044 9 8 0 -1.493452 -2.934154 0.146463 10 6 0 0.691258 -0.316561 0.632757 11 1 0 0.285094 -1.248151 1.112588 12 1 0 1.793229 -0.304730 0.864547 13 6 0 0.038042 0.915985 1.240213 14 1 0 -0.689499 0.611218 2.040651 15 1 0 0.827747 1.539643 1.746234 16 6 0 -0.633043 1.790369 0.237923 17 1 0 -1.276221 2.584969 0.650206 18 6 0 -0.096453 1.902456 -1.045417 19 1 0 -0.288162 2.793782 -1.659829 20 6 0 0.506787 0.774024 -1.603479 21 1 0 0.799601 0.765867 -2.663221 22 6 0 0.541783 -0.396734 -0.845795 23 1 0 0.841846 -1.349744 -1.310979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410680 0.000000 3 O 2.234692 1.220550 0.000000 4 C 2.362133 1.488232 2.502917 0.000000 5 H 3.348789 2.251641 2.933490 1.092339 0.000000 6 C 2.366180 2.333721 3.542274 1.411978 2.234324 7 H 3.342921 3.345945 4.531663 2.238061 2.696623 8 C 1.409674 2.280693 3.407459 2.333020 3.352721 9 O 2.233766 3.407724 4.438064 3.542070 4.540703 10 C 3.366707 3.522171 4.394250 3.203214 4.060523 11 H 2.794784 3.382792 4.259139 3.419562 4.434761 12 H 4.408506 4.608129 5.398735 4.291557 5.082048 13 C 3.325606 2.962150 3.510733 2.851934 3.539886 14 H 2.728947 2.455465 2.768121 2.926972 3.715267 15 H 4.370409 3.983624 4.338792 3.900851 4.457074 16 C 3.664633 2.797153 3.339406 2.166355 2.430970 17 H 4.032137 2.893814 3.036515 2.554476 2.529868 18 C 4.519324 3.753237 4.487286 2.617985 2.609445 19 H 5.383427 4.446711 5.053511 3.241932 2.849919 20 C 4.549079 4.175077 5.153615 2.968160 3.231537 21 H 5.430232 5.080026 6.091896 3.747393 3.830408 22 C 3.741397 3.788643 4.864240 2.918882 3.604156 23 H 4.163773 4.491501 5.639363 3.664184 4.375440 6 7 8 9 10 6 C 0.000000 7 H 1.092380 0.000000 8 C 1.494663 2.251111 0.000000 9 O 2.509377 2.935436 1.220622 0.000000 10 C 2.820362 3.494883 2.931907 3.444014 0.000000 11 H 2.862763 3.614078 2.387939 2.634241 1.123863 12 H 3.876996 4.421373 3.956113 4.269869 1.126147 13 C 3.181207 4.056317 3.449125 4.285480 1.521468 14 H 3.397591 4.422740 3.277583 4.099263 2.179319 15 H 4.267484 5.076615 4.537608 5.287920 2.168860 16 C 2.918882 3.653377 3.736592 4.803102 2.519686 17 H 3.662149 4.434753 4.410938 5.546321 3.505731 18 C 2.997044 3.323712 4.184119 5.173488 2.891503 19 H 3.785297 3.951021 5.093670 6.125738 3.986157 20 C 2.645757 2.675999 3.806793 4.562219 2.494826 21 H 3.283084 2.938957 4.532304 5.180983 3.470859 22 C 2.168958 2.415789 2.855013 3.400774 1.488249 23 H 2.558551 2.475475 3.004420 3.176178 2.206412 11 12 13 14 15 11 H 0.000000 12 H 1.796118 0.000000 13 C 2.181928 2.170703 0.000000 14 H 2.295297 2.895880 1.123788 0.000000 15 H 2.909945 2.260806 1.126340 1.802967 0.000000 16 C 3.292509 3.266327 1.489794 2.154858 2.114657 17 H 4.164650 4.221117 2.204745 2.484607 2.592424 18 C 3.837823 3.477144 2.493054 3.397472 2.962954 19 H 4.934789 4.506156 3.470270 4.314883 3.797287 20 C 3.393429 2.984928 2.885561 3.838918 3.451053 21 H 4.310189 3.818197 3.979863 4.936371 4.476921 22 C 2.150829 2.121285 2.515635 3.295997 3.248068 23 H 2.488769 2.594243 3.505455 4.174184 4.206579 16 17 18 19 20 16 C 0.000000 17 H 1.102291 0.000000 18 C 1.395512 2.175503 0.000000 19 H 2.174223 2.521136 1.099417 0.000000 20 C 2.392265 3.396724 1.395955 2.171299 0.000000 21 H 3.393923 4.312421 2.170723 2.510470 1.099482 22 C 2.708889 3.799173 2.394466 3.395711 1.394986 23 H 3.799303 4.880002 3.395251 4.308993 2.169842 21 22 23 21 H 0.000000 22 C 2.172821 0.000000 23 H 2.511206 1.102117 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.075526 -0.014080 0.276918 2 6 0 -1.434456 1.135439 -0.230677 3 8 0 -1.909046 2.207940 0.107330 4 6 0 -0.295134 0.717631 -1.092197 5 1 0 0.072761 1.370626 -1.886838 6 6 0 -0.284138 -0.694175 -1.111322 7 1 0 0.063360 -1.325600 -1.932201 8 6 0 -1.414852 -1.145130 -0.244060 9 8 0 -1.866751 -2.229872 0.086152 10 6 0 0.991856 -0.828916 1.400277 11 1 0 -0.006333 -1.262593 1.680656 12 1 0 1.722765 -1.216145 2.164497 13 6 0 0.945604 0.689984 1.475552 14 1 0 -0.072671 1.028111 1.809747 15 1 0 1.673108 1.042095 2.260024 16 6 0 1.320092 1.361912 0.199715 17 1 0 1.117924 2.444432 0.151496 18 6 0 2.280640 0.779126 -0.628029 19 1 0 2.867201 1.391668 -1.327640 20 6 0 2.327584 -0.614388 -0.695901 21 1 0 2.954475 -1.114389 -1.448142 22 6 0 1.416067 -1.342132 0.069285 23 1 0 1.298417 -2.426215 -0.090665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194394 0.8808364 0.6755297 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5193189721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.011801 0.001302 0.010912 Ang= 1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502412198131E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000380513 0.001042760 -0.001234335 2 6 0.000257929 -0.000890470 -0.000538106 3 8 0.000345074 -0.000037836 0.000009865 4 6 0.001274537 -0.001716630 0.001130959 5 1 -0.000584025 -0.000125442 0.000171909 6 6 -0.000396799 -0.001644552 0.003937887 7 1 -0.000109752 0.000246799 0.000033875 8 6 -0.000333660 0.002770702 -0.002664823 9 8 -0.000027688 0.000637785 -0.000252145 10 6 0.000438324 -0.000477818 0.000685457 11 1 -0.000096069 -0.000002804 0.000560675 12 1 0.000111281 0.000391894 -0.000352938 13 6 -0.000131079 0.000156702 0.000230140 14 1 -0.000264610 -0.000078191 -0.000169936 15 1 -0.000133390 -0.000122412 0.000372358 16 6 -0.000419955 0.000104946 -0.000621649 17 1 0.000052523 0.000218604 -0.000258838 18 6 -0.000045498 -0.000145307 -0.000038369 19 1 0.000095814 0.000049488 0.000044899 20 6 0.000349032 0.000234081 -0.000274799 21 1 -0.000010427 0.000026425 -0.000008304 22 6 -0.000888100 -0.000425813 -0.000975223 23 1 0.000136025 -0.000212910 0.000211440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003937887 RMS 0.000842301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003996086 RMS 0.000415239 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07183 -0.00108 0.00268 0.00631 0.01167 Eigenvalues --- 0.01379 0.01573 0.01785 0.01889 0.02196 Eigenvalues --- 0.02453 0.02712 0.02904 0.03266 0.03453 Eigenvalues --- 0.03746 0.03893 0.03999 0.04631 0.04768 Eigenvalues --- 0.04882 0.04985 0.05280 0.05825 0.06790 Eigenvalues --- 0.07426 0.08136 0.08592 0.09340 0.10108 Eigenvalues --- 0.10498 0.10846 0.11017 0.11910 0.13209 Eigenvalues --- 0.14633 0.15483 0.16492 0.19233 0.22146 Eigenvalues --- 0.25214 0.30154 0.31437 0.32065 0.32634 Eigenvalues --- 0.33246 0.33966 0.34468 0.34753 0.34834 Eigenvalues --- 0.35584 0.36503 0.36829 0.37327 0.40115 Eigenvalues --- 0.42527 0.44745 0.48997 0.51338 0.55054 Eigenvalues --- 0.65122 1.17735 1.186681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.57968 0.42316 -0.16885 0.15523 -0.14572 D9 D69 D91 R6 R21 1 0.14291 -0.14200 0.14157 -0.13765 -0.13495 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01054 0.01448 -0.00052 -0.07183 2 R2 -0.00252 0.01311 0.00130 -0.00108 3 R3 0.00056 0.00008 -0.00014 0.00268 4 R4 0.00213 -0.01557 0.00000 0.00631 5 R5 0.01259 -0.02600 -0.00002 0.01167 6 R6 0.06616 -0.13765 0.00005 0.01379 7 R7 -0.26274 0.57968 0.00006 0.01573 8 R8 0.01258 -0.01325 -0.00008 0.01785 9 R9 0.00253 0.00166 0.00013 0.01889 10 R10 -0.22685 0.42316 -0.00002 0.02196 11 R11 0.00053 0.00074 0.00006 0.02453 12 R12 0.37909 0.04552 0.00001 0.02712 13 R13 0.00847 -0.00708 0.00005 0.02904 14 R14 -0.00243 0.00206 0.00001 0.03266 15 R15 0.00999 0.00555 0.00004 0.03453 16 R16 0.01965 -0.01753 0.00011 0.03746 17 R17 -0.00126 -0.00182 -0.00003 0.03893 18 R18 -0.00301 0.00584 0.00015 0.03999 19 R19 0.02842 -0.04651 -0.00032 0.04631 20 R20 0.00717 -0.00556 0.00015 0.04768 21 R21 0.05685 -0.13495 -0.00004 0.04882 22 R22 -0.00276 0.00228 -0.00009 0.04985 23 R23 -0.03390 0.10512 -0.00006 0.05280 24 R24 -0.00277 0.00084 -0.00017 0.05825 25 R25 0.05703 -0.11645 0.00030 0.06790 26 R26 0.00721 -0.00163 -0.00036 0.07426 27 A1 0.01017 -0.01438 -0.00008 0.08136 28 A2 -0.00041 0.00444 0.00004 0.08592 29 A3 0.00363 -0.01322 0.00022 0.09340 30 A4 -0.00322 0.00866 -0.00034 0.10108 31 A5 -0.03087 0.01228 0.00041 0.10498 32 A6 -0.00507 0.02386 -0.00001 0.10846 33 A7 0.06881 -0.06826 -0.00004 0.11017 34 A8 -0.05456 0.03921 0.00012 0.11910 35 A9 0.10724 -0.06736 0.00041 0.13209 36 A10 0.00174 -0.01710 0.00011 0.14633 37 A11 -0.05474 0.02485 0.00002 0.15483 38 A12 -0.01795 0.02875 -0.00025 0.16492 39 A13 0.00231 -0.00034 -0.00083 0.19233 40 A14 -0.02198 0.00241 0.00036 0.22146 41 A15 0.10625 -0.06154 -0.00260 0.25214 42 A16 0.07093 -0.04661 0.00153 0.30154 43 A17 0.00930 -0.02399 -0.00079 0.31437 44 A18 -0.00570 0.00832 -0.00013 0.32065 45 A19 0.06827 -0.01474 0.00085 0.32634 46 A20 -0.00360 0.01562 -0.00103 0.33246 47 A21 -0.06854 0.03007 0.00018 0.33966 48 A22 0.01296 -0.01001 -0.00013 0.34468 49 A23 -0.00387 -0.00436 0.00040 0.34753 50 A24 0.03200 -0.00487 -0.00012 0.34834 51 A25 -0.01469 0.02258 -0.00058 0.35584 52 A26 -0.00020 -0.02332 -0.00020 0.36503 53 A27 0.01181 -0.01870 0.00001 0.36829 54 A28 -0.02416 0.02575 -0.00047 0.37327 55 A29 -0.10089 0.04976 -0.00077 0.40115 56 A30 0.00661 0.00889 0.00108 0.42527 57 A31 -0.00041 -0.01336 0.00025 0.44745 58 A32 -0.01221 0.01944 -0.00018 0.48997 59 A33 0.00455 -0.00030 0.00138 0.51338 60 A34 -0.00448 0.01646 -0.00282 0.55054 61 A35 0.00702 -0.03399 -0.00086 0.65122 62 A36 0.05516 -0.07565 -0.00050 1.17735 63 A37 0.02220 -0.01846 -0.00104 1.18668 64 A38 0.08181 -0.08657 0.000001000.00000 65 A39 -0.00182 0.02069 0.000001000.00000 66 A40 -0.04660 0.04869 0.000001000.00000 67 A41 -0.01553 0.00257 0.000001000.00000 68 A42 -0.00677 0.01727 0.000001000.00000 69 A43 -0.01816 0.02684 0.000001000.00000 70 A44 0.02840 -0.03993 0.000001000.00000 71 A45 0.02807 -0.03499 0.000001000.00000 72 A46 -0.01842 0.02032 0.000001000.00000 73 A47 -0.00591 0.01781 0.000001000.00000 74 A48 0.07731 -0.05762 0.000001000.00000 75 A49 0.06639 -0.04979 0.000001000.00000 76 A50 0.02706 -0.02396 0.000001000.00000 77 A51 -0.04699 0.02583 0.000001000.00000 78 A52 -0.00625 0.01370 0.000001000.00000 79 A53 -0.01431 0.01231 0.000001000.00000 80 D1 0.00291 0.02179 0.000001000.00000 81 D2 0.00347 0.04335 0.000001000.00000 82 D3 -0.00278 -0.02866 0.000001000.00000 83 D4 -0.00352 -0.02111 0.000001000.00000 84 D5 -0.05134 -0.00275 0.000001000.00000 85 D6 -0.19257 0.11558 0.000001000.00000 86 D7 -0.00306 -0.04146 0.000001000.00000 87 D8 -0.03012 -0.00314 0.000001000.00000 88 D9 -0.19187 0.14291 0.000001000.00000 89 D10 -0.00237 -0.01414 0.000001000.00000 90 D11 -0.02943 0.02419 0.000001000.00000 91 D12 -0.18882 0.13356 0.000001000.00000 92 D13 0.00129 0.02290 0.000001000.00000 93 D14 -0.07196 0.06342 0.000001000.00000 94 D15 0.00395 -0.02429 0.000001000.00000 95 D16 0.19406 -0.13494 0.000001000.00000 96 D17 0.12081 -0.09442 0.000001000.00000 97 D18 -0.11296 0.05978 0.000001000.00000 98 D19 0.07715 -0.05087 0.000001000.00000 99 D20 0.00390 -0.01035 0.000001000.00000 100 D21 0.02542 -0.00441 0.000001000.00000 101 D22 0.00711 -0.00183 0.000001000.00000 102 D23 0.00597 0.01285 0.000001000.00000 103 D24 0.01877 -0.00976 0.000001000.00000 104 D25 0.00045 -0.00717 0.000001000.00000 105 D26 -0.00069 0.00751 0.000001000.00000 106 D27 0.00352 0.00112 0.000001000.00000 107 D28 -0.01479 0.00370 0.000001000.00000 108 D29 -0.01593 0.01838 0.000001000.00000 109 D30 0.00096 0.00250 0.000001000.00000 110 D31 0.00191 -0.00714 0.000001000.00000 111 D32 -0.04798 0.00881 0.000001000.00000 112 D33 0.18896 -0.10739 0.000001000.00000 113 D34 0.18990 -0.11703 0.000001000.00000 114 D35 0.14001 -0.10108 0.000001000.00000 115 D36 0.02606 -0.00717 0.000001000.00000 116 D37 0.02700 -0.01681 0.000001000.00000 117 D38 -0.01696 0.01829 0.000001000.00000 118 D39 0.00366 0.01242 0.000001000.00000 119 D40 0.00169 0.01283 0.000001000.00000 120 D41 -0.03421 0.02116 0.000001000.00000 121 D42 -0.01358 0.01529 0.000001000.00000 122 D43 -0.01555 0.01570 0.000001000.00000 123 D44 -0.02709 0.00595 0.000001000.00000 124 D45 -0.00646 0.00008 0.000001000.00000 125 D46 -0.00843 0.00049 0.000001000.00000 126 D47 0.05485 -0.00998 0.000001000.00000 127 D48 0.06504 -0.03370 0.000001000.00000 128 D49 0.06327 -0.01890 0.000001000.00000 129 D50 -0.01740 -0.01882 0.000001000.00000 130 D51 -0.03159 0.01385 0.000001000.00000 131 D52 -0.01294 -0.03196 0.000001000.00000 132 D53 -0.04776 -0.00819 0.000001000.00000 133 D54 -0.03875 -0.01125 0.000001000.00000 134 D55 -0.03798 -0.05110 0.000001000.00000 135 D56 -0.06115 0.01338 0.000001000.00000 136 D57 -0.05213 0.01032 0.000001000.00000 137 D58 -0.05137 -0.02953 0.000001000.00000 138 D59 -0.06022 0.03669 0.000001000.00000 139 D60 -0.05121 0.03362 0.000001000.00000 140 D61 -0.05044 -0.00622 0.000001000.00000 141 D62 0.08409 -0.02508 0.000001000.00000 142 D63 0.19726 -0.11216 0.000001000.00000 143 D64 0.01312 0.02963 0.000001000.00000 144 D65 0.07835 -0.02879 0.000001000.00000 145 D66 0.19152 -0.11587 0.000001000.00000 146 D67 0.00738 0.02592 0.000001000.00000 147 D68 0.07107 -0.05492 0.000001000.00000 148 D69 0.18424 -0.14200 0.000001000.00000 149 D70 0.00010 -0.00021 0.000001000.00000 150 D71 0.00758 0.02096 0.000001000.00000 151 D72 0.06264 -0.03495 0.000001000.00000 152 D73 -0.10930 0.15523 0.000001000.00000 153 D74 0.01139 -0.01796 0.000001000.00000 154 D75 0.06646 -0.07387 0.000001000.00000 155 D76 -0.10549 0.11630 0.000001000.00000 156 D77 0.00441 -0.00721 0.000001000.00000 157 D78 0.05948 -0.06311 0.000001000.00000 158 D79 -0.11246 0.12706 0.000001000.00000 159 D80 0.07215 -0.01510 0.000001000.00000 160 D81 0.04682 -0.03823 0.000001000.00000 161 D82 0.17650 -0.14572 0.000001000.00000 162 D83 0.15116 -0.16885 0.000001000.00000 163 D84 -0.00148 0.05885 0.000001000.00000 164 D85 -0.02682 0.03573 0.000001000.00000 165 D86 0.00676 0.04642 0.000001000.00000 166 D87 -0.01785 0.02336 0.000001000.00000 167 D88 -0.01487 0.01748 0.000001000.00000 168 D89 -0.03949 -0.00558 0.000001000.00000 169 D90 -0.03554 0.04928 0.000001000.00000 170 D91 -0.15681 0.14157 0.000001000.00000 171 D92 0.03376 -0.00672 0.000001000.00000 172 D93 -0.06359 0.03137 0.000001000.00000 173 D94 -0.18485 0.12366 0.000001000.00000 174 D95 0.00572 -0.02462 0.000001000.00000 RFO step: Lambda0=3.831005541D-06 Lambda=-1.97555662D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.06787542 RMS(Int)= 0.00239423 Iteration 2 RMS(Cart)= 0.00274545 RMS(Int)= 0.00092177 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00092176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66580 -0.00170 0.00000 -0.01048 -0.01016 2.65564 R2 2.66390 -0.00094 0.00000 -0.00063 -0.00042 2.66347 R3 2.30650 -0.00019 0.00000 0.00005 0.00005 2.30656 R4 2.81235 -0.00137 0.00000 -0.00388 -0.00389 2.80846 R5 2.06422 0.00004 0.00000 0.00170 0.00170 2.06592 R6 2.66825 -0.00120 0.00000 -0.01466 -0.01540 2.65285 R7 4.09382 -0.00044 0.00000 0.02642 0.02633 4.12015 R8 2.06430 -0.00010 0.00000 0.00231 0.00231 2.06661 R9 2.82450 -0.00400 0.00000 -0.05517 -0.05683 2.76768 R10 4.09874 -0.00018 0.00000 0.01535 0.01376 4.11250 R11 2.30664 -0.00064 0.00000 -0.00051 -0.00051 2.30614 R12 4.51255 -0.00002 0.00000 0.22165 0.22257 4.73512 R13 2.12379 -0.00017 0.00000 -0.00051 0.00115 2.12494 R14 2.12811 0.00004 0.00000 0.00137 0.00137 2.12947 R15 2.87516 0.00019 0.00000 0.00451 0.00489 2.88005 R16 2.81238 0.00059 0.00000 0.01336 0.01398 2.82636 R17 2.12365 0.00007 0.00000 0.00111 0.00111 2.12476 R18 2.12847 0.00001 0.00000 -0.00112 -0.00112 2.12735 R19 2.81530 0.00024 0.00000 0.00201 0.00240 2.81771 R20 2.08303 0.00003 0.00000 0.00013 0.00013 2.08315 R21 2.63714 0.00006 0.00000 -0.00776 -0.00793 2.62920 R22 2.07760 0.00000 0.00000 0.00072 0.00072 2.07831 R23 2.63797 -0.00004 0.00000 0.00602 0.00606 2.64403 R24 2.07772 0.00001 0.00000 -0.00022 -0.00022 2.07750 R25 2.63614 0.00027 0.00000 -0.00450 -0.00429 2.63185 R26 2.08270 0.00013 0.00000 0.00073 0.00073 2.08343 A1 1.88372 0.00005 0.00000 -0.00092 -0.00119 1.88253 A2 2.02604 0.00027 0.00000 0.00297 0.00311 2.02915 A3 1.90438 -0.00060 0.00000 -0.00750 -0.00798 1.89639 A4 2.35276 0.00033 0.00000 0.00461 0.00477 2.35753 A5 2.10730 -0.00014 0.00000 -0.01858 -0.01856 2.08874 A6 1.86974 0.00007 0.00000 -0.00542 -0.00546 1.86428 A7 1.71336 0.00004 0.00000 0.04022 0.04074 1.75410 A8 2.19598 0.00001 0.00000 0.01262 0.01268 2.20865 A9 1.57572 -0.00019 0.00000 -0.01230 -0.01020 1.56552 A10 1.87511 0.00029 0.00000 -0.00243 -0.00545 1.86966 A11 2.20261 -0.00014 0.00000 -0.01461 -0.01454 2.18808 A12 1.86285 0.00020 0.00000 0.01348 0.01395 1.87681 A13 1.87280 0.00008 0.00000 0.01157 0.00997 1.88277 A14 2.09703 -0.00017 0.00000 0.01133 0.01112 2.10815 A15 1.55779 -0.00010 0.00000 0.01128 0.01296 1.57075 A16 1.75894 0.00025 0.00000 -0.04710 -0.04802 1.71092 A17 1.90383 0.00028 0.00000 0.00070 0.00076 1.90459 A18 2.02588 -0.00003 0.00000 -0.00185 -0.00136 2.02453 A19 1.58883 -0.00039 0.00000 -0.08492 -0.08417 1.50465 A20 2.35345 -0.00025 0.00000 0.00121 0.00059 2.35404 A21 1.60711 0.00061 0.00000 0.02572 0.02285 1.62996 A22 1.52739 -0.00029 0.00000 0.02948 0.03105 1.55844 A23 1.84884 0.00016 0.00000 0.02216 0.02236 1.87120 A24 1.92398 0.00007 0.00000 0.00130 0.00018 1.92416 A25 1.92113 -0.00017 0.00000 0.00886 0.01055 1.93168 A26 1.90649 0.00002 0.00000 -0.01050 -0.00951 1.89698 A27 1.87898 -0.00001 0.00000 -0.02640 -0.02658 1.85241 A28 1.97923 -0.00006 0.00000 0.00494 0.00322 1.98245 A29 1.87950 -0.00062 0.00000 -0.08923 -0.08942 1.79008 A30 1.92051 0.00008 0.00000 0.00095 0.00080 1.92131 A31 1.90383 0.00002 0.00000 0.00152 0.00269 1.90652 A32 1.98258 -0.00012 0.00000 -0.00269 -0.00446 1.97813 A33 1.85884 -0.00005 0.00000 -0.01542 -0.01568 1.84316 A34 1.92489 -0.00004 0.00000 -0.00175 -0.00109 1.92379 A35 1.86826 0.00012 0.00000 0.01690 0.01733 1.88559 A36 1.76110 -0.00033 0.00000 -0.05809 -0.05987 1.70123 A37 1.70039 0.00010 0.00000 0.00595 0.00741 1.70780 A38 1.60608 0.00017 0.00000 0.02786 0.02826 1.63434 A39 2.02005 -0.00001 0.00000 0.00690 0.00697 2.02702 A40 2.08590 0.00017 0.00000 0.01528 0.01534 2.10125 A41 2.10647 -0.00014 0.00000 -0.01331 -0.01359 2.09288 A42 2.10831 -0.00003 0.00000 -0.00276 -0.00246 2.10585 A43 2.05881 0.00007 0.00000 0.01091 0.01022 2.06902 A44 2.10284 -0.00005 0.00000 -0.00572 -0.00549 2.09735 A45 2.10181 0.00000 0.00000 -0.00289 -0.00286 2.09895 A46 2.06250 -0.00009 0.00000 -0.00452 -0.00481 2.05769 A47 2.10669 0.00008 0.00000 0.00601 0.00613 2.11282 A48 1.73184 -0.00031 0.00000 0.02827 0.02628 1.75812 A49 1.62861 0.00017 0.00000 -0.01787 -0.01720 1.61142 A50 1.70235 0.00019 0.00000 0.00235 0.00326 1.70561 A51 2.09084 -0.00001 0.00000 -0.01249 -0.01229 2.07854 A52 2.02480 -0.00003 0.00000 -0.01055 -0.01021 2.01459 A53 2.09820 0.00001 0.00000 0.01854 0.01820 2.11640 D1 3.11583 -0.00006 0.00000 0.02783 0.02902 -3.13833 D2 -0.02138 0.00008 0.00000 0.01082 0.01086 -0.01052 D3 0.01476 0.00007 0.00000 0.00305 0.00260 0.01736 D4 -3.12166 0.00008 0.00000 -0.00788 -0.00891 -3.13057 D5 1.63023 0.00059 0.00000 0.00083 -0.00232 1.62791 D6 2.70104 -0.00031 0.00000 -0.03882 -0.03732 2.66372 D7 0.02006 -0.00020 0.00000 -0.02107 -0.02053 -0.00047 D8 -1.92007 -0.00054 0.00000 -0.03248 -0.02897 -1.94904 D9 -0.43500 -0.00013 0.00000 -0.06033 -0.06037 -0.49537 D10 -3.11599 -0.00002 0.00000 -0.04258 -0.04358 3.12362 D11 1.22707 -0.00036 0.00000 -0.05399 -0.05202 1.17505 D12 2.61548 -0.00005 0.00000 0.04701 0.04739 2.66287 D13 -0.01054 0.00022 0.00000 0.02190 0.02139 0.01084 D14 -1.88418 -0.00018 0.00000 0.06447 0.06556 -1.81862 D15 -0.03551 0.00012 0.00000 0.07689 0.07682 0.04131 D16 -2.66153 0.00039 0.00000 0.05177 0.05082 -2.61072 D17 1.74802 -0.00001 0.00000 0.09434 0.09499 1.84301 D18 -1.84152 0.00014 0.00000 0.08897 0.08869 -1.75283 D19 1.81564 0.00041 0.00000 0.06385 0.06269 1.87833 D20 -0.05799 0.00001 0.00000 0.10643 0.10686 0.04887 D21 0.92053 -0.00011 0.00000 -0.10736 -0.10715 0.81338 D22 -1.14083 -0.00004 0.00000 -0.10175 -0.10206 -1.24289 D23 3.02511 0.00006 0.00000 -0.09380 -0.09452 2.93059 D24 3.03476 -0.00028 0.00000 -0.12459 -0.12404 2.91073 D25 0.97341 -0.00021 0.00000 -0.11898 -0.11895 0.85446 D26 -1.14384 -0.00011 0.00000 -0.11103 -0.11140 -1.25524 D27 -1.01526 -0.00028 0.00000 -0.11655 -0.11577 -1.13103 D28 -3.07661 -0.00021 0.00000 -0.11093 -0.11068 3.09589 D29 1.08933 -0.00011 0.00000 -0.10298 -0.10314 0.98619 D30 -0.00221 -0.00018 0.00000 -0.01612 -0.01554 -0.01775 D31 3.13283 -0.00020 0.00000 -0.00229 -0.00095 3.13188 D32 -1.60467 0.00000 0.00000 0.06486 0.06568 -1.53899 D33 -2.66569 0.00006 0.00000 -0.03014 -0.03095 -2.69663 D34 0.46935 0.00005 0.00000 -0.01630 -0.01636 0.45299 D35 2.01504 0.00025 0.00000 0.05085 0.05028 2.06532 D36 1.95127 0.00007 0.00000 -0.01793 -0.01960 1.93167 D37 -1.19687 0.00006 0.00000 -0.00410 -0.00501 -1.20189 D38 1.12442 0.00007 0.00000 -0.10373 -0.10465 1.01977 D39 -0.98584 0.00009 0.00000 -0.09156 -0.09223 -1.07807 D40 -3.09903 0.00001 0.00000 -0.10742 -0.10801 3.07615 D41 -2.92608 -0.00010 0.00000 -0.11242 -0.11280 -3.03888 D42 1.24684 -0.00009 0.00000 -0.10026 -0.10038 1.14646 D43 -0.86635 -0.00016 0.00000 -0.11612 -0.11615 -0.98250 D44 -0.82141 -0.00028 0.00000 -0.10301 -0.10342 -0.92483 D45 -2.93167 -0.00026 0.00000 -0.09085 -0.09100 -3.02267 D46 1.23832 -0.00034 0.00000 -0.10671 -0.10677 1.13155 D47 -1.77522 -0.00036 0.00000 -0.07559 -0.07483 -1.85005 D48 0.12959 -0.00008 0.00000 -0.07787 -0.07783 0.05176 D49 2.48241 -0.00035 0.00000 -0.07706 -0.07582 2.40659 D50 -2.80040 0.00003 0.00000 0.03675 0.03527 -2.76512 D51 1.42231 -0.00012 0.00000 0.03589 0.03362 1.45593 D52 -0.77384 0.00002 0.00000 0.02225 0.02165 -0.75219 D53 0.01504 -0.00001 0.00000 -0.11500 -0.11534 -0.10030 D54 2.04826 -0.00001 0.00000 -0.13219 -0.13223 1.91603 D55 -2.15260 0.00007 0.00000 -0.11145 -0.11124 -2.26384 D56 -2.00962 -0.00025 0.00000 -0.13641 -0.13690 -2.14651 D57 0.02360 -0.00026 0.00000 -0.15359 -0.15379 -0.13019 D58 2.10593 -0.00017 0.00000 -0.13286 -0.13280 1.97313 D59 2.17795 -0.00022 0.00000 -0.09872 -0.09888 2.07907 D60 -2.07201 -0.00023 0.00000 -0.11591 -0.11578 -2.18779 D61 0.01031 -0.00014 0.00000 -0.09517 -0.09478 -0.08447 D62 1.00094 0.00003 0.00000 0.08454 0.08380 1.08474 D63 2.73291 0.00005 0.00000 0.07737 0.07598 2.80889 D64 -0.79901 -0.00002 0.00000 0.06957 0.06895 -0.73007 D65 3.00848 0.00013 0.00000 0.10087 0.10090 3.10938 D66 -1.54273 0.00014 0.00000 0.09370 0.09309 -1.44964 D67 1.20853 0.00008 0.00000 0.08590 0.08605 1.29458 D68 -1.16352 0.00011 0.00000 0.07241 0.07293 -1.09059 D69 0.56845 0.00013 0.00000 0.06523 0.06512 0.63357 D70 -2.96347 0.00007 0.00000 0.05743 0.05808 -2.90539 D71 1.13551 0.00011 0.00000 0.08752 0.08563 1.22114 D72 2.94762 0.00005 0.00000 0.06498 0.06390 3.01151 D73 -0.58619 0.00005 0.00000 0.08524 0.08476 -0.50143 D74 -1.02976 0.00013 0.00000 0.08961 0.08872 -0.94105 D75 0.78235 0.00007 0.00000 0.06708 0.06698 0.84933 D76 -2.75146 0.00007 0.00000 0.08733 0.08785 -2.66361 D77 -3.04517 0.00014 0.00000 0.09939 0.09826 -2.94691 D78 -1.23306 0.00008 0.00000 0.07686 0.07652 -1.15654 D79 1.51632 0.00008 0.00000 0.09711 0.09739 1.61371 D80 1.76532 0.00025 0.00000 0.03324 0.03448 1.79980 D81 -1.20305 0.00031 0.00000 0.01798 0.01957 -1.18349 D82 -2.70730 0.00000 0.00000 -0.01514 -0.01574 -2.72305 D83 0.60751 0.00006 0.00000 -0.03039 -0.03066 0.57685 D84 0.02235 0.00004 0.00000 0.01116 0.01091 0.03326 D85 -2.94603 0.00010 0.00000 -0.00409 -0.00400 -2.95003 D86 2.97230 -0.00007 0.00000 -0.01054 -0.01094 2.96137 D87 -0.00336 0.00003 0.00000 -0.00163 -0.00152 -0.00488 D88 0.00336 -0.00001 0.00000 -0.02604 -0.02608 -0.02271 D89 -2.97230 0.00008 0.00000 -0.01713 -0.01666 -2.98896 D90 1.19206 -0.00032 0.00000 0.00857 0.00688 1.19895 D91 -0.59873 -0.00007 0.00000 -0.01138 -0.01127 -0.61000 D92 2.94972 0.00001 0.00000 0.00366 0.00309 2.95280 D93 -1.78312 -0.00022 0.00000 0.01839 0.01728 -1.76583 D94 2.70928 0.00004 0.00000 -0.00156 -0.00087 2.70840 D95 -0.02546 0.00011 0.00000 0.01348 0.01349 -0.01198 Item Value Threshold Converged? Maximum Force 0.003996 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.306165 0.001800 NO RMS Displacement 0.068219 0.001200 NO Predicted change in Energy=-1.427344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.464337 -1.279383 1.123083 2 6 0 -2.750375 0.082183 0.925089 3 8 0 -3.329264 0.650599 1.837010 4 6 0 -2.226838 0.489429 -0.404863 5 1 0 -2.699620 1.315364 -0.942900 6 6 0 -1.634713 -0.648989 -0.974184 7 1 0 -1.536449 -0.842415 -2.046049 8 6 0 -1.797748 -1.752494 -0.025121 9 8 0 -1.488000 -2.932846 -0.015552 10 6 0 0.682677 -0.289401 0.664627 11 1 0 0.326690 -1.217147 1.190930 12 1 0 1.790020 -0.202424 0.854522 13 6 0 -0.009399 0.941101 1.238775 14 1 0 -0.792858 0.631236 1.983349 15 1 0 0.738002 1.549181 1.820960 16 6 0 -0.609138 1.822014 0.195903 17 1 0 -1.229544 2.656069 0.562837 18 6 0 -0.059803 1.875480 -1.081254 19 1 0 -0.211881 2.757299 -1.720644 20 6 0 0.522575 0.717283 -1.607627 21 1 0 0.811500 0.674973 -2.667501 22 6 0 0.524566 -0.428646 -0.816106 23 1 0 0.804557 -1.410641 -1.231807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405305 0.000000 3 O 2.232179 1.220578 0.000000 4 C 2.349410 1.486174 2.503461 0.000000 5 H 3.325110 2.238904 2.926818 1.093240 0.000000 6 C 2.341838 2.320895 3.530333 1.403829 2.234656 7 H 3.330963 3.340083 4.530058 2.223496 2.688106 8 C 1.409449 2.275178 3.404105 2.313989 3.326777 9 O 2.232412 3.401293 4.434334 3.522700 4.513899 10 C 3.330757 3.462912 4.284128 3.196195 4.074230 11 H 2.792545 3.350710 4.155947 3.461137 4.486134 12 H 4.396763 4.549853 5.282046 4.266130 5.068656 13 C 3.312198 2.889479 3.385821 2.796890 3.483830 14 H 2.680366 2.291996 2.540698 2.789259 3.559032 15 H 4.329293 3.888886 4.165376 3.855858 4.417107 16 C 3.730965 2.853703 3.385932 2.180289 2.433862 17 H 4.162497 3.011486 3.170845 2.573980 2.495167 18 C 4.538067 3.805325 4.550382 2.659827 2.702130 19 H 5.427259 4.538733 5.178143 3.306745 2.978743 20 C 4.512771 4.186909 5.167847 3.009623 3.343966 21 H 5.377653 5.093629 6.118591 3.792817 3.963877 22 C 3.663024 3.744054 4.801646 2.929540 3.667836 23 H 4.030931 4.417948 5.545704 3.671983 4.449026 6 7 8 9 10 6 C 0.000000 7 H 1.093601 0.000000 8 C 1.464591 2.231741 0.000000 9 O 2.481230 2.914647 1.220355 0.000000 10 C 2.860996 3.546563 2.961233 3.487447 0.000000 11 H 2.976176 3.753631 2.505717 2.773505 1.124470 12 H 3.907989 4.459629 4.006067 4.354039 1.126869 13 C 3.172889 4.037683 3.471467 4.332098 1.524057 14 H 3.330871 4.354380 3.275046 4.145059 2.182614 15 H 4.274875 5.083956 4.554020 5.330706 2.172683 16 C 2.920063 3.603531 3.773428 4.840022 2.519239 17 H 3.667425 4.374914 4.483747 5.624706 3.513225 18 C 2.977373 3.240103 4.159095 5.127911 2.878557 19 H 3.766224 3.849455 5.072278 6.075654 3.971414 20 C 2.630939 2.620010 3.740057 4.461004 2.490418 21 H 3.256402 2.863833 4.436547 5.033577 3.471267 22 C 2.176241 2.435518 2.787718 3.310941 1.495646 23 H 2.568369 2.542869 2.888762 3.008688 2.206467 11 12 13 14 15 11 H 0.000000 12 H 1.812227 0.000000 13 C 2.184784 2.166382 0.000000 14 H 2.301703 2.939473 1.124374 0.000000 15 H 2.866824 2.260280 1.125747 1.792352 0.000000 16 C 3.332019 3.207505 1.491066 2.155614 2.128388 17 H 4.221157 4.168193 2.210602 2.511673 2.584436 18 C 3.857012 3.389212 2.501628 3.387818 3.027509 19 H 4.956161 4.404435 3.478180 4.310133 3.860672 20 C 3.407684 2.917953 2.904324 3.825295 3.534638 21 H 4.324656 3.759251 4.000462 4.919989 4.573393 22 C 2.165429 2.107972 2.526630 3.270459 3.303251 23 H 2.476984 2.604552 3.506707 4.130161 4.252571 16 17 18 19 20 16 C 0.000000 17 H 1.102358 0.000000 18 C 1.391314 2.163481 0.000000 19 H 2.169267 2.502033 1.099796 0.000000 20 C 2.398734 3.397018 1.399162 2.171143 0.000000 21 H 3.396027 4.304148 2.171766 2.505978 1.099364 22 C 2.715679 3.807079 2.391817 3.392755 1.392717 23 H 3.806172 4.888399 3.401232 4.317850 2.179177 21 22 23 21 H 0.000000 22 C 2.174390 0.000000 23 H 2.532006 1.102505 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.068203 -0.015382 0.267924 2 6 0 -1.431659 1.125278 -0.250330 3 8 0 -1.886600 2.202920 0.098280 4 6 0 -0.304424 0.689028 -1.115049 5 1 0 0.025707 1.328853 -1.937734 6 6 0 -0.294336 -0.714572 -1.091757 7 1 0 0.083926 -1.358214 -1.890884 8 6 0 -1.403918 -1.149710 -0.240577 9 8 0 -1.847847 -2.231231 0.109431 10 6 0 0.961835 -0.684131 1.478536 11 1 0 -0.025219 -1.073869 1.850369 12 1 0 1.744315 -0.985592 2.231319 13 6 0 0.928983 0.837045 1.390822 14 1 0 -0.105679 1.214562 1.617035 15 1 0 1.590968 1.269142 2.192305 16 6 0 1.393431 1.363036 0.075185 17 1 0 1.269511 2.446512 -0.085803 18 6 0 2.319381 0.650739 -0.680464 19 1 0 2.954096 1.163086 -1.418154 20 6 0 2.294546 -0.747076 -0.624343 21 1 0 2.892379 -1.340605 -1.330687 22 6 0 1.342415 -1.349551 0.194272 23 1 0 1.153677 -2.434853 0.149377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216448 0.8880330 0.6795178 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2313732159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 0.027216 0.001509 0.005653 Ang= 3.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491769716419E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001871298 -0.004399622 0.004814063 2 6 -0.001157717 0.002342845 0.002377049 3 8 -0.001654085 0.000214589 0.000043431 4 6 -0.004559985 0.007174597 -0.002331794 5 1 0.001813952 0.000387148 -0.000508496 6 6 0.001529670 0.008825190 -0.016187918 7 1 0.000863446 -0.000078239 -0.000274340 8 6 0.001080961 -0.013217703 0.009786607 9 8 0.000058566 -0.002954324 0.000635871 10 6 -0.000567937 0.001672057 -0.003450520 11 1 -0.000116366 0.001138691 -0.001133086 12 1 -0.000321380 -0.001325492 0.001167670 13 6 0.000646020 -0.000492013 -0.001193475 14 1 0.001321059 0.000288681 0.000815754 15 1 0.000423831 0.000397570 -0.001037624 16 6 0.001176131 -0.000188907 0.001634094 17 1 -0.000074307 -0.000503022 0.000817171 18 6 0.000786919 0.000374355 -0.000056058 19 1 -0.000373153 -0.000193817 -0.000160502 20 6 -0.001607506 -0.000952723 0.000725229 21 1 0.000158298 -0.000144456 0.000058031 22 6 0.002999155 0.000975829 0.004123606 23 1 -0.000554273 0.000658767 -0.000664763 ------------------------------------------------------------------- Cartesian Forces: Max 0.016187918 RMS 0.003471639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017334566 RMS 0.001758075 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 16 17 18 19 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 --- -0.07190 -0.00501 0.00386 0.00640 0.01170 Eigenvalues --- 0.01378 0.01569 0.01783 0.01895 0.02197 Eigenvalues --- 0.02453 0.02710 0.02892 0.03266 0.03453 Eigenvalues --- 0.03744 0.03892 0.04000 0.04639 0.04770 Eigenvalues --- 0.04886 0.04985 0.05278 0.05832 0.06802 Eigenvalues --- 0.07429 0.08138 0.08595 0.09358 0.10081 Eigenvalues --- 0.10502 0.10878 0.11008 0.11910 0.13126 Eigenvalues --- 0.14667 0.15448 0.16430 0.19297 0.22175 Eigenvalues --- 0.25673 0.30265 0.31486 0.32064 0.32676 Eigenvalues --- 0.33293 0.33957 0.34473 0.34758 0.34834 Eigenvalues --- 0.35609 0.36500 0.36836 0.37335 0.40053 Eigenvalues --- 0.42521 0.44625 0.48979 0.51381 0.55279 Eigenvalues --- 0.65146 1.17750 1.187031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.57918 0.42436 -0.17152 0.16136 -0.14751 D91 R21 D9 R6 D69 1 0.13995 -0.13785 0.13785 -0.13735 -0.13645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00852 0.01337 0.00150 -0.07190 2 R2 -0.00226 0.01382 -0.00049 -0.00501 3 R3 0.00049 0.00007 -0.00206 0.00386 4 R4 0.00352 -0.01659 -0.00026 0.00640 5 R5 0.01311 -0.02598 0.00037 0.01170 6 R6 0.07152 -0.13735 -0.00007 0.01378 7 R7 -0.28342 0.57918 0.00003 0.01569 8 R8 0.01302 -0.01314 -0.00018 0.01783 9 R9 0.00833 0.00445 -0.00056 0.01895 10 R10 -0.24746 0.42436 0.00022 0.02197 11 R11 0.00053 0.00071 -0.00048 0.02453 12 R12 0.33416 0.05677 -0.00023 0.02710 13 R13 0.00937 -0.00773 0.00014 0.02892 14 R14 -0.00284 0.00215 0.00000 0.03266 15 R15 0.00895 0.00593 -0.00019 0.03453 16 R16 0.02022 -0.01883 -0.00017 0.03744 17 R17 -0.00151 -0.00179 -0.00016 0.03892 18 R18 -0.00306 0.00578 -0.00036 0.04000 19 R19 0.02871 -0.04513 0.00123 0.04639 20 R20 0.00756 -0.00554 -0.00068 0.04770 21 R21 0.06153 -0.13785 0.00013 0.04886 22 R22 -0.00303 0.00233 0.00061 0.04985 23 R23 -0.03587 0.10555 0.00005 0.05278 24 R24 -0.00291 0.00081 0.00058 0.05832 25 R25 0.05838 -0.11409 -0.00107 0.06802 26 R26 0.00752 -0.00165 0.00156 0.07429 27 A1 0.01154 -0.01411 0.00019 0.08138 28 A2 -0.00092 0.00543 0.00025 0.08595 29 A3 0.00540 -0.01463 -0.00061 0.09358 30 A4 -0.00443 0.00954 0.00076 0.10081 31 A5 -0.03097 0.01300 -0.00060 0.10502 32 A6 -0.00718 0.02651 -0.00017 0.10878 33 A7 0.06790 -0.07184 -0.00013 0.11008 34 A8 -0.05846 0.03923 -0.00038 0.11910 35 A9 0.10910 -0.06405 -0.00165 0.13126 36 A10 0.00434 -0.01726 -0.00054 0.14667 37 A11 -0.05505 0.02561 0.00081 0.15448 38 A12 -0.01751 0.02624 0.00064 0.16430 39 A13 0.00143 0.00036 0.00410 0.19297 40 A14 -0.02176 0.00169 -0.00083 0.22175 41 A15 0.10855 -0.06414 0.01108 0.25673 42 A16 0.07759 -0.04404 -0.00649 0.30265 43 A17 0.00781 -0.02367 0.00382 0.31486 44 A18 -0.00457 0.00690 0.00057 0.32064 45 A19 0.08096 -0.01211 -0.00376 0.32676 46 A20 -0.00322 0.01682 0.00454 0.33293 47 A21 -0.07481 0.02976 -0.00155 0.33957 48 A22 0.01160 -0.01397 0.00085 0.34473 49 A23 -0.00689 -0.00277 -0.00177 0.34758 50 A24 0.02800 -0.00211 0.00033 0.34834 51 A25 -0.01140 0.01964 0.00204 0.35609 52 A26 0.00181 -0.02411 0.00071 0.36500 53 A27 0.01549 -0.01940 0.00026 0.36836 54 A28 -0.02654 0.02552 -0.00280 0.37335 55 A29 -0.08287 0.04395 0.00359 0.40053 56 A30 0.00658 0.00795 -0.00461 0.42521 57 A31 -0.00079 -0.01167 -0.00078 0.44625 58 A32 -0.01175 0.01860 0.00045 0.48979 59 A33 0.00713 -0.00142 -0.00597 0.51381 60 A34 -0.00515 0.01806 0.01238 0.55279 61 A35 0.00533 -0.03416 0.00404 0.65146 62 A36 0.06253 -0.07525 0.00218 1.17750 63 A37 0.02619 -0.01791 0.00470 1.18703 64 A38 0.07869 -0.08615 0.000001000.00000 65 A39 -0.00070 0.01843 0.000001000.00000 66 A40 -0.04707 0.04575 0.000001000.00000 67 A41 -0.01530 0.00319 0.000001000.00000 68 A42 -0.00714 0.01808 0.000001000.00000 69 A43 -0.01843 0.02466 0.000001000.00000 70 A44 0.02899 -0.03889 0.000001000.00000 71 A45 0.03051 -0.03657 0.000001000.00000 72 A46 -0.01941 0.02277 0.000001000.00000 73 A47 -0.00647 0.01717 0.000001000.00000 74 A48 0.07484 -0.05835 0.000001000.00000 75 A49 0.06950 -0.04741 0.000001000.00000 76 A50 0.03109 -0.02495 0.000001000.00000 77 A51 -0.04770 0.02520 0.000001000.00000 78 A52 -0.00632 0.01519 0.000001000.00000 79 A53 -0.01745 0.01260 0.000001000.00000 80 D1 -0.00040 0.02381 0.000001000.00000 81 D2 0.00253 0.04428 0.000001000.00000 82 D3 -0.00309 -0.03103 0.000001000.00000 83 D4 -0.00176 -0.02458 0.000001000.00000 84 D5 -0.05489 -0.00242 0.000001000.00000 85 D6 -0.19132 0.11197 0.000001000.00000 86 D7 -0.00084 -0.04173 0.000001000.00000 87 D8 -0.03036 -0.00270 0.000001000.00000 88 D9 -0.18753 0.13785 0.000001000.00000 89 D10 0.00295 -0.01585 0.000001000.00000 90 D11 -0.02657 0.02318 0.000001000.00000 91 D12 -0.19952 0.13293 0.000001000.00000 92 D13 -0.00125 0.02248 0.000001000.00000 93 D14 -0.08211 0.06109 0.000001000.00000 94 D15 -0.00339 -0.02479 0.000001000.00000 95 D16 0.19488 -0.13524 0.000001000.00000 96 D17 0.11402 -0.09664 0.000001000.00000 97 D18 -0.12440 0.05610 0.000001000.00000 98 D19 0.07387 -0.05435 0.000001000.00000 99 D20 -0.00699 -0.01575 0.000001000.00000 100 D21 0.04023 -0.00589 0.000001000.00000 101 D22 0.02109 -0.00403 0.000001000.00000 102 D23 0.01698 0.01263 0.000001000.00000 103 D24 0.03854 -0.01344 0.000001000.00000 104 D25 0.01940 -0.01159 0.000001000.00000 105 D26 0.01529 0.00507 0.000001000.00000 106 D27 0.01929 -0.00038 0.000001000.00000 107 D28 0.00015 0.00148 0.000001000.00000 108 D29 -0.00396 0.01814 0.000001000.00000 109 D30 0.00288 0.00420 0.000001000.00000 110 D31 0.00119 -0.00387 0.000001000.00000 111 D32 -0.05745 0.00778 0.000001000.00000 112 D33 0.20152 -0.10777 0.000001000.00000 113 D34 0.19983 -0.11584 0.000001000.00000 114 D35 0.14119 -0.10419 0.000001000.00000 115 D36 0.03031 -0.00557 0.000001000.00000 116 D37 0.02863 -0.01364 0.000001000.00000 117 D38 -0.00449 0.01615 0.000001000.00000 118 D39 0.01597 0.01089 0.000001000.00000 119 D40 0.01674 0.01016 0.000001000.00000 120 D41 -0.01946 0.01782 0.000001000.00000 121 D42 0.00100 0.01257 0.000001000.00000 122 D43 0.00177 0.01183 0.000001000.00000 123 D44 -0.01703 0.00522 0.000001000.00000 124 D45 0.00343 -0.00004 0.000001000.00000 125 D46 0.00420 -0.00077 0.000001000.00000 126 D47 0.05983 -0.00938 0.000001000.00000 127 D48 0.07461 -0.03508 0.000001000.00000 128 D49 0.06909 -0.01798 0.000001000.00000 129 D50 -0.01446 -0.02423 0.000001000.00000 130 D51 -0.02797 0.00746 0.000001000.00000 131 D52 -0.00587 -0.03863 0.000001000.00000 132 D53 -0.03064 -0.01576 0.000001000.00000 133 D54 -0.01881 -0.01967 0.000001000.00000 134 D55 -0.02033 -0.05914 0.000001000.00000 135 D56 -0.03935 0.00300 0.000001000.00000 136 D57 -0.02752 -0.00091 0.000001000.00000 137 D58 -0.02904 -0.04038 0.000001000.00000 138 D59 -0.04366 0.02785 0.000001000.00000 139 D60 -0.03184 0.02394 0.000001000.00000 140 D61 -0.03335 -0.01553 0.000001000.00000 141 D62 0.07040 -0.02092 0.000001000.00000 142 D63 0.18332 -0.10432 0.000001000.00000 143 D64 -0.00360 0.03437 0.000001000.00000 144 D65 0.06518 -0.02515 0.000001000.00000 145 D66 0.17810 -0.10855 0.000001000.00000 146 D67 -0.00882 0.03014 0.000001000.00000 147 D68 0.06236 -0.05306 0.000001000.00000 148 D69 0.17529 -0.13645 0.000001000.00000 149 D70 -0.01164 0.00224 0.000001000.00000 150 D71 -0.00538 0.02369 0.000001000.00000 151 D72 0.05759 -0.03229 0.000001000.00000 152 D73 -0.12615 0.16136 0.000001000.00000 153 D74 -0.00144 -0.01425 0.000001000.00000 154 D75 0.06153 -0.07022 0.000001000.00000 155 D76 -0.12222 0.12343 0.000001000.00000 156 D77 -0.01018 -0.00309 0.000001000.00000 157 D78 0.05279 -0.05906 0.000001000.00000 158 D79 -0.13095 0.13459 0.000001000.00000 159 D80 0.07323 -0.01487 0.000001000.00000 160 D81 0.04612 -0.03888 0.000001000.00000 161 D82 0.18618 -0.14751 0.000001000.00000 162 D83 0.15907 -0.17152 0.000001000.00000 163 D84 -0.00176 0.05709 0.000001000.00000 164 D85 -0.02887 0.03308 0.000001000.00000 165 D86 0.01429 0.04339 0.000001000.00000 166 D87 -0.01426 0.02015 0.000001000.00000 167 D88 -0.00933 0.01421 0.000001000.00000 168 D89 -0.03788 -0.00903 0.000001000.00000 169 D90 -0.03871 0.04922 0.000001000.00000 170 D91 -0.15742 0.13995 0.000001000.00000 171 D92 0.03872 -0.00791 0.000001000.00000 172 D93 -0.07138 0.03144 0.000001000.00000 173 D94 -0.19009 0.12217 0.000001000.00000 174 D95 0.00606 -0.02570 0.000001000.00000 RFO step: Lambda0=3.109496459D-05 Lambda=-5.08466907D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07743648 RMS(Int)= 0.00323701 Iteration 2 RMS(Cart)= 0.00398498 RMS(Int)= 0.00127435 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00127434 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65564 0.00649 0.00000 0.01504 0.01507 2.67071 R2 2.66347 0.00388 0.00000 -0.00181 -0.00157 2.66190 R3 2.30656 0.00092 0.00000 -0.00004 -0.00004 2.30651 R4 2.80846 0.00597 0.00000 0.01073 0.01051 2.81898 R5 2.06592 -0.00024 0.00000 -0.00258 -0.00258 2.06335 R6 2.65285 0.00499 0.00000 0.01838 0.01715 2.67000 R7 4.12015 0.00201 0.00000 0.00837 0.00867 4.12881 R8 2.06661 0.00036 0.00000 -0.00112 -0.00112 2.06548 R9 2.76768 0.01733 0.00000 0.10396 0.10287 2.87055 R10 4.11250 0.00041 0.00000 -0.02528 -0.02751 4.08499 R11 2.30614 0.00288 0.00000 -0.00068 -0.00068 2.30546 R12 4.73512 0.00082 0.00000 0.06597 0.06722 4.80234 R13 2.12494 0.00078 0.00000 -0.01295 -0.01146 2.11348 R14 2.12947 -0.00022 0.00000 0.00092 0.00092 2.13039 R15 2.88005 -0.00075 0.00000 -0.00721 -0.00732 2.87273 R16 2.82636 -0.00265 0.00000 -0.01770 -0.01873 2.80763 R17 2.12476 -0.00046 0.00000 -0.00042 -0.00042 2.12434 R18 2.12735 -0.00004 0.00000 -0.00022 -0.00022 2.12713 R19 2.81771 -0.00081 0.00000 -0.00297 -0.00209 2.81562 R20 2.08315 -0.00007 0.00000 0.00022 0.00022 2.08337 R21 2.62920 0.00011 0.00000 0.00274 0.00342 2.63262 R22 2.07831 -0.00001 0.00000 0.00015 0.00015 2.07846 R23 2.64403 0.00012 0.00000 -0.00153 -0.00041 2.64363 R24 2.07750 -0.00001 0.00000 -0.00075 -0.00075 2.07675 R25 2.63185 -0.00097 0.00000 0.00489 0.00528 2.63713 R26 2.08343 -0.00048 0.00000 -0.00082 -0.00082 2.08261 A1 1.88253 -0.00008 0.00000 0.00349 0.00306 1.88559 A2 2.02915 -0.00121 0.00000 -0.00594 -0.00567 2.02348 A3 1.89639 0.00269 0.00000 0.01603 0.01538 1.91177 A4 2.35753 -0.00149 0.00000 -0.01018 -0.00986 2.34767 A5 2.08874 0.00040 0.00000 0.00268 0.00307 2.09181 A6 1.86428 -0.00034 0.00000 0.00572 0.00595 1.87023 A7 1.75410 0.00084 0.00000 -0.04040 -0.04057 1.71352 A8 2.20865 0.00000 0.00000 -0.00200 -0.00241 2.20625 A9 1.56552 0.00054 0.00000 0.03632 0.03872 1.60424 A10 1.86966 -0.00140 0.00000 -0.01480 -0.01795 1.85171 A11 2.18808 0.00061 0.00000 0.00195 0.00168 2.18976 A12 1.87681 -0.00099 0.00000 -0.01905 -0.01890 1.85791 A13 1.88277 -0.00005 0.00000 0.01306 0.01199 1.89476 A14 2.10815 0.00079 0.00000 0.00106 0.00130 2.10945 A15 1.57075 -0.00001 0.00000 -0.00469 -0.00374 1.56700 A16 1.71092 -0.00071 0.00000 0.02740 0.02619 1.73711 A17 1.90459 -0.00127 0.00000 -0.00524 -0.00584 1.89875 A18 2.02453 0.00009 0.00000 0.00381 0.00658 2.03110 A19 1.50465 0.00198 0.00000 0.15890 0.15876 1.66341 A20 2.35404 0.00118 0.00000 0.00131 -0.00105 2.35299 A21 1.62996 -0.00302 0.00000 -0.01611 -0.01994 1.61002 A22 1.55844 0.00148 0.00000 -0.11864 -0.11563 1.44281 A23 1.87120 -0.00040 0.00000 0.00005 0.00061 1.87181 A24 1.92416 -0.00048 0.00000 0.00502 0.00568 1.92984 A25 1.93168 0.00060 0.00000 -0.00681 -0.00750 1.92418 A26 1.89698 -0.00015 0.00000 -0.00198 -0.00114 1.89584 A27 1.85241 0.00003 0.00000 0.00185 0.00212 1.85452 A28 1.98245 0.00035 0.00000 0.00170 0.00020 1.98265 A29 1.79008 0.00271 0.00000 -0.02443 -0.02977 1.76032 A30 1.92131 -0.00043 0.00000 -0.00060 -0.00040 1.92091 A31 1.90652 -0.00005 0.00000 0.00374 0.00460 1.91112 A32 1.97813 0.00053 0.00000 -0.00384 -0.00555 1.97258 A33 1.84316 0.00002 0.00000 -0.00666 -0.00693 1.83623 A34 1.92379 0.00026 0.00000 0.00123 0.00136 1.92515 A35 1.88559 -0.00037 0.00000 0.00609 0.00702 1.89262 A36 1.70123 0.00125 0.00000 0.01158 0.00966 1.71089 A37 1.70780 -0.00042 0.00000 0.00354 0.00466 1.71246 A38 1.63434 -0.00052 0.00000 -0.01785 -0.01748 1.61686 A39 2.02702 0.00014 0.00000 -0.00642 -0.00636 2.02066 A40 2.10125 -0.00091 0.00000 0.00376 0.00359 2.10483 A41 2.09288 0.00065 0.00000 0.00396 0.00425 2.09713 A42 2.10585 0.00013 0.00000 -0.00308 -0.00281 2.10304 A43 2.06902 -0.00030 0.00000 0.00153 0.00099 2.07001 A44 2.09735 0.00019 0.00000 0.00080 0.00103 2.09838 A45 2.09895 0.00001 0.00000 0.00482 0.00515 2.10410 A46 2.05769 0.00046 0.00000 -0.00652 -0.00732 2.05037 A47 2.11282 -0.00041 0.00000 0.00081 0.00120 2.11403 A48 1.75812 0.00143 0.00000 0.01436 0.01213 1.77025 A49 1.61142 -0.00086 0.00000 0.02289 0.02367 1.63508 A50 1.70561 -0.00076 0.00000 -0.01494 -0.01409 1.69152 A51 2.07854 -0.00008 0.00000 -0.01820 -0.01817 2.06038 A52 2.01459 0.00032 0.00000 0.01068 0.01046 2.02505 A53 2.11640 -0.00014 0.00000 -0.00188 -0.00162 2.11478 D1 -3.13833 0.00004 0.00000 0.03335 0.03506 -3.10327 D2 -0.01052 -0.00046 0.00000 0.02766 0.02780 0.01728 D3 0.01736 -0.00024 0.00000 -0.04652 -0.04664 -0.02928 D4 -3.13057 -0.00009 0.00000 -0.06328 -0.06421 3.08840 D5 1.62791 -0.00270 0.00000 -0.00859 -0.01313 1.61478 D6 2.66372 0.00101 0.00000 0.01261 0.01430 2.67802 D7 -0.00047 0.00094 0.00000 0.00166 0.00287 0.00239 D8 -1.94904 0.00224 0.00000 0.03210 0.03639 -1.91265 D9 -0.49537 0.00038 0.00000 0.00551 0.00525 -0.49011 D10 3.12362 0.00031 0.00000 -0.00544 -0.00618 3.11744 D11 1.17505 0.00162 0.00000 0.02500 0.02735 1.20240 D12 2.66287 -0.00009 0.00000 -0.06328 -0.06233 2.60054 D13 0.01084 -0.00107 0.00000 -0.02964 -0.03032 -0.01948 D14 -1.81862 0.00016 0.00000 -0.05800 -0.05674 -1.87536 D15 0.04131 -0.00029 0.00000 -0.07713 -0.07693 -0.03562 D16 -2.61072 -0.00128 0.00000 -0.04348 -0.04493 -2.65565 D17 1.84301 -0.00004 0.00000 -0.07185 -0.07135 1.77166 D18 -1.75283 0.00014 0.00000 -0.11238 -0.11251 -1.86534 D19 1.87833 -0.00084 0.00000 -0.07874 -0.08051 1.79782 D20 0.04887 0.00039 0.00000 -0.10710 -0.10693 -0.05806 D21 0.81338 0.00038 0.00000 0.07838 0.07830 0.89167 D22 -1.24289 0.00004 0.00000 0.08162 0.08160 -1.16129 D23 2.93059 -0.00046 0.00000 0.08057 0.08001 3.01060 D24 2.91073 0.00098 0.00000 0.08469 0.08456 2.99529 D25 0.85446 0.00065 0.00000 0.08793 0.08786 0.94233 D26 -1.25524 0.00015 0.00000 0.08687 0.08627 -1.16897 D27 -1.13103 0.00086 0.00000 0.09315 0.09259 -1.03844 D28 3.09589 0.00053 0.00000 0.09640 0.09590 -3.09140 D29 0.98619 0.00003 0.00000 0.09534 0.09430 1.08049 D30 -0.01775 0.00083 0.00000 0.04791 0.04852 0.03077 D31 3.13188 0.00064 0.00000 0.06917 0.07069 -3.08062 D32 -1.53899 -0.00017 0.00000 -0.11464 -0.11238 -1.65137 D33 -2.69663 -0.00007 0.00000 0.07903 0.07822 -2.61841 D34 0.45299 -0.00026 0.00000 0.10029 0.10039 0.55338 D35 2.06532 -0.00107 0.00000 -0.08352 -0.08268 1.98263 D36 1.93167 0.00022 0.00000 0.06765 0.06632 1.99800 D37 -1.20189 0.00004 0.00000 0.08891 0.08849 -1.11340 D38 1.01977 -0.00081 0.00000 0.07880 0.07960 1.09937 D39 -1.07807 -0.00074 0.00000 0.08972 0.09023 -0.98785 D40 3.07615 -0.00033 0.00000 0.08937 0.08952 -3.11752 D41 -3.03888 -0.00017 0.00000 0.08222 0.08288 -2.95600 D42 1.14646 -0.00010 0.00000 0.09314 0.09350 1.23996 D43 -0.98250 0.00031 0.00000 0.09280 0.09280 -0.88971 D44 -0.92483 0.00057 0.00000 0.08486 0.08592 -0.83891 D45 -3.02267 0.00064 0.00000 0.09578 0.09654 -2.92613 D46 1.13155 0.00104 0.00000 0.09543 0.09584 1.22739 D47 -1.85005 0.00086 0.00000 0.15774 0.15418 -1.69587 D48 0.05176 -0.00018 0.00000 0.15962 0.15671 0.20847 D49 2.40659 0.00098 0.00000 0.15180 0.15672 2.56331 D50 -2.76512 0.00034 0.00000 -0.10147 -0.10248 -2.86761 D51 1.45593 0.00101 0.00000 -0.10189 -0.10461 1.35133 D52 -0.75219 0.00047 0.00000 -0.10280 -0.10352 -0.85571 D53 -0.10030 0.00025 0.00000 -0.10256 -0.10158 -0.20188 D54 1.91603 0.00001 0.00000 -0.10877 -0.10752 1.80851 D55 -2.26384 -0.00015 0.00000 -0.10090 -0.09901 -2.36285 D56 -2.14651 0.00110 0.00000 -0.10432 -0.10490 -2.25141 D57 -0.13019 0.00086 0.00000 -0.11053 -0.11084 -0.24103 D58 1.97313 0.00070 0.00000 -0.10266 -0.10233 1.87080 D59 2.07907 0.00094 0.00000 -0.10634 -0.10690 1.97217 D60 -2.18779 0.00070 0.00000 -0.11256 -0.11284 -2.30063 D61 -0.08447 0.00054 0.00000 -0.10469 -0.10433 -0.18880 D62 1.08474 -0.00014 0.00000 0.06555 0.06508 1.14981 D63 2.80889 -0.00033 0.00000 0.09595 0.09471 2.90360 D64 -0.73007 -0.00013 0.00000 0.07168 0.07141 -0.65865 D65 3.10938 -0.00029 0.00000 0.06320 0.06320 -3.11061 D66 -1.44964 -0.00048 0.00000 0.09360 0.09282 -1.35682 D67 1.29458 -0.00028 0.00000 0.06933 0.06953 1.36411 D68 -1.09059 -0.00025 0.00000 0.06297 0.06330 -1.02728 D69 0.63357 -0.00043 0.00000 0.09337 0.09293 0.72650 D70 -2.90539 -0.00024 0.00000 0.06910 0.06964 -2.83575 D71 1.22114 -0.00037 0.00000 0.05561 0.05448 1.27562 D72 3.01151 -0.00015 0.00000 0.06424 0.06332 3.07483 D73 -0.50143 -0.00033 0.00000 0.06875 0.06840 -0.43302 D74 -0.94105 -0.00040 0.00000 0.05827 0.05803 -0.88301 D75 0.84933 -0.00018 0.00000 0.06690 0.06687 0.91620 D76 -2.66361 -0.00036 0.00000 0.07141 0.07195 -2.59166 D77 -2.94691 -0.00036 0.00000 0.06215 0.06164 -2.88527 D78 -1.15654 -0.00014 0.00000 0.07078 0.07048 -1.08606 D79 1.61371 -0.00031 0.00000 0.07528 0.07556 1.68927 D80 1.79980 -0.00093 0.00000 -0.01642 -0.01514 1.78466 D81 -1.18349 -0.00112 0.00000 -0.01115 -0.00967 -1.19315 D82 -2.72305 0.00007 0.00000 -0.01306 -0.01388 -2.73692 D83 0.57685 -0.00013 0.00000 -0.00779 -0.00840 0.56845 D84 0.03326 -0.00024 0.00000 -0.01057 -0.01081 0.02245 D85 -2.95003 -0.00044 0.00000 -0.00531 -0.00533 -2.95536 D86 2.96137 0.00024 0.00000 -0.01646 -0.01674 2.94463 D87 -0.00488 -0.00014 0.00000 -0.01092 -0.01081 -0.01568 D88 -0.02271 0.00005 0.00000 -0.01086 -0.01092 -0.03364 D89 -2.98896 -0.00033 0.00000 -0.00531 -0.00499 -2.99395 D90 1.19895 0.00131 0.00000 -0.00345 -0.00531 1.19364 D91 -0.61000 0.00017 0.00000 -0.03019 -0.02942 -0.63942 D92 2.95280 -0.00014 0.00000 -0.00706 -0.00741 2.94540 D93 -1.76583 0.00088 0.00000 0.00172 0.00025 -1.76558 D94 2.70840 -0.00026 0.00000 -0.02501 -0.02386 2.68454 D95 -0.01198 -0.00058 0.00000 -0.00189 -0.00185 -0.01382 Item Value Threshold Converged? Maximum Force 0.017335 0.000450 NO RMS Force 0.001758 0.000300 NO Maximum Displacement 0.439995 0.001800 NO RMS Displacement 0.077740 0.001200 NO Predicted change in Energy=-2.917443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.541511 -1.202266 1.165724 2 6 0 -2.808382 0.154549 0.873860 3 8 0 -3.412490 0.776571 1.732869 4 6 0 -2.232390 0.500975 -0.457870 5 1 0 -2.671858 1.308707 -1.046622 6 6 0 -1.618769 -0.667111 -0.963183 7 1 0 -1.531319 -0.930941 -2.020260 8 6 0 -1.800877 -1.741089 0.095520 9 8 0 -1.436636 -2.899056 0.217283 10 6 0 0.735511 -0.298124 0.609763 11 1 0 0.474945 -1.259371 1.118620 12 1 0 1.840435 -0.130357 0.757832 13 6 0 -0.020151 0.861245 1.238886 14 1 0 -0.821170 0.472376 1.925083 15 1 0 0.675864 1.448563 1.900447 16 6 0 -0.607701 1.788813 0.231720 17 1 0 -1.221415 2.610144 0.636957 18 6 0 -0.059129 1.889170 -1.044911 19 1 0 -0.215125 2.794386 -1.649867 20 6 0 0.518998 0.750859 -1.616810 21 1 0 0.793494 0.738250 -2.680871 22 6 0 0.525969 -0.419089 -0.856138 23 1 0 0.794327 -1.389381 -1.304555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.413277 0.000000 3 O 2.235186 1.220555 0.000000 4 C 2.373318 1.491738 2.503583 0.000000 5 H 3.349097 2.244765 2.925282 1.091875 0.000000 6 C 2.381195 2.337741 3.545469 1.412903 2.240494 7 H 3.353297 3.344415 4.532150 2.232251 2.695333 8 C 1.408618 2.283489 3.408346 2.349317 3.371105 9 O 2.235931 3.411346 4.439734 3.556580 4.563825 10 C 3.444624 3.582435 4.429701 3.253742 4.115298 11 H 3.017364 3.583199 4.431085 3.593578 4.602789 12 H 4.529548 4.658984 5.419081 4.297024 5.068307 13 C 3.258939 2.899465 3.429162 2.811188 3.529209 14 H 2.518060 2.270484 2.616185 2.769625 3.599378 15 H 4.232991 3.855947 4.146601 3.862321 4.462288 16 C 3.682192 2.815344 3.338402 2.184874 2.474955 17 H 4.068994 2.933349 3.060037 2.582501 2.575259 18 C 4.539395 3.774783 4.494327 2.644762 2.676432 19 H 5.414134 4.479165 5.073226 3.278711 2.933714 20 C 4.574265 4.198866 5.165037 2.995950 3.289052 21 H 5.448316 5.094147 6.096956 3.762181 3.873610 22 C 3.756424 3.799981 4.862513 2.934908 3.639734 23 H 4.155129 4.484275 5.622686 3.667606 4.400073 6 7 8 9 10 6 C 0.000000 7 H 1.093007 0.000000 8 C 1.519028 2.281562 0.000000 9 O 2.531453 2.981450 1.219994 0.000000 10 C 2.855336 3.529305 2.963082 3.411321 0.000000 11 H 3.011364 3.739723 2.541289 2.674905 1.118404 12 H 3.900780 4.441560 4.036367 4.324012 1.127354 13 C 3.120987 4.014672 3.354163 4.146079 1.520184 14 H 3.205726 4.247275 3.034230 3.829091 2.178760 15 H 4.235775 5.089758 4.423334 5.118348 2.172634 16 C 2.912321 3.649869 3.728595 4.760615 2.510466 17 H 3.668615 4.438031 4.422912 5.529352 3.505470 18 C 2.995618 3.327413 4.184859 5.139822 2.855460 19 H 3.797855 3.968326 5.111899 6.115032 3.946295 20 C 2.647246 2.682354 3.810996 4.528828 2.470803 21 H 3.277881 2.937237 4.537205 5.157787 3.450464 22 C 2.161683 2.418596 2.840343 3.339803 1.485734 23 H 2.541897 2.476092 2.969678 3.093914 2.204294 11 12 13 14 15 11 H 0.000000 12 H 1.808149 0.000000 13 C 2.180963 2.162514 0.000000 14 H 2.308516 2.968148 1.124152 0.000000 15 H 2.825691 2.270414 1.125630 1.787361 0.000000 16 C 3.354124 3.154897 1.489960 2.155471 2.132595 17 H 4.252386 4.110946 2.205447 2.527749 2.558387 18 C 3.857385 3.307070 2.504771 3.377703 3.067488 19 H 4.957183 4.310041 3.481370 4.305727 3.899977 20 C 3.394929 2.856862 2.908241 3.797184 3.589218 21 H 4.304427 3.698004 4.005201 4.888010 4.637548 22 C 2.146706 2.101448 2.515279 3.216316 3.333070 23 H 2.447587 2.633044 3.492532 4.062823 4.282522 16 17 18 19 20 16 C 0.000000 17 H 1.102473 0.000000 18 C 1.393122 2.167808 0.000000 19 H 2.169253 2.505220 1.099873 0.000000 20 C 2.400804 3.400800 1.398946 2.171642 0.000000 21 H 3.398560 4.309504 2.174385 2.511568 1.098969 22 C 2.709885 3.802491 2.388732 3.391998 1.395511 23 H 3.798254 4.881483 3.397749 4.317654 2.180352 21 22 23 21 H 0.000000 22 C 2.177304 0.000000 23 H 2.533981 1.102070 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.097386 -0.084756 0.236430 2 6 0 -1.483873 1.096654 -0.238146 3 8 0 -1.977378 2.145317 0.144626 4 6 0 -0.320488 0.742243 -1.101981 5 1 0 0.005797 1.431146 -1.883737 6 6 0 -0.245646 -0.668101 -1.142285 7 1 0 0.124176 -1.259732 -1.983634 8 6 0 -1.370935 -1.183917 -0.261885 9 8 0 -1.738946 -2.287829 0.104626 10 6 0 1.062132 -0.826236 1.391023 11 1 0 0.163625 -1.384727 1.753791 12 1 0 1.918118 -1.089121 2.075937 13 6 0 0.824522 0.673463 1.464533 14 1 0 -0.261975 0.882420 1.663476 15 1 0 1.373915 1.097934 2.350555 16 6 0 1.274251 1.395303 0.241148 17 1 0 1.063712 2.477244 0.218274 18 6 0 2.268398 0.858386 -0.573825 19 1 0 2.864600 1.509612 -1.229696 20 6 0 2.359373 -0.532652 -0.691245 21 1 0 3.001253 -0.987782 -1.458435 22 6 0 1.451093 -1.301167 0.038043 23 1 0 1.343480 -2.382712 -0.144274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214119 0.8834490 0.6768185 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6426538778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999090 -0.034812 0.001612 -0.024609 Ang= -4.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.482843163024E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001640204 0.002733426 -0.004488190 2 6 0.001335112 -0.001157710 -0.002818650 3 8 -0.001333694 -0.000782369 -0.000536532 4 6 0.000982576 -0.007958058 0.003665524 5 1 0.001668964 0.000483471 -0.000148034 6 6 -0.004411802 -0.009269274 0.015091051 7 1 0.000488025 -0.001149624 0.001650576 8 6 0.002270809 0.015275304 -0.011224516 9 8 -0.001431337 0.001540560 -0.001569427 10 6 0.002000860 0.001029976 0.002203894 11 1 -0.001291063 -0.001957618 0.001988756 12 1 0.000245428 -0.001370617 0.001358419 13 6 0.000239041 0.000819301 0.000485925 14 1 0.001080519 0.000179275 0.001234333 15 1 0.000865918 0.000604106 -0.001473104 16 6 -0.001252936 -0.000045327 0.000110768 17 1 -0.000509220 -0.000434835 0.000022195 18 6 0.001689175 -0.000342372 -0.001416164 19 1 -0.000060205 -0.000150228 -0.000054921 20 6 -0.004269196 0.001035587 0.000146541 21 1 0.000289554 0.000196093 0.000126351 22 6 -0.000481444 0.000251112 -0.003798877 23 1 0.000244713 0.000469824 -0.000555917 ------------------------------------------------------------------- Cartesian Forces: Max 0.015275304 RMS 0.003622682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018394213 RMS 0.001823285 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 --- -0.07190 -0.00012 0.00375 0.00651 0.01170 Eigenvalues --- 0.01378 0.01571 0.01782 0.01893 0.02202 Eigenvalues --- 0.02452 0.02709 0.02886 0.03264 0.03452 Eigenvalues --- 0.03730 0.03891 0.03994 0.04620 0.04763 Eigenvalues --- 0.04880 0.04979 0.05275 0.05825 0.06795 Eigenvalues --- 0.07391 0.08137 0.08581 0.09339 0.10031 Eigenvalues --- 0.10484 0.10862 0.10992 0.11824 0.13021 Eigenvalues --- 0.14671 0.15394 0.16345 0.19271 0.22112 Eigenvalues --- 0.25895 0.30347 0.31482 0.32060 0.32689 Eigenvalues --- 0.33370 0.33913 0.34472 0.34770 0.34828 Eigenvalues --- 0.35621 0.36499 0.36814 0.37219 0.39829 Eigenvalues --- 0.42417 0.44471 0.48934 0.51299 0.55561 Eigenvalues --- 0.65183 1.17750 1.187231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.57964 0.42585 -0.17181 0.15986 -0.14793 D91 D9 R21 R6 D69 1 0.13833 0.13815 -0.13656 -0.13655 -0.13643 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01132 0.01499 -0.00040 -0.07190 2 R2 -0.00239 0.01355 0.00029 -0.00012 3 R3 0.00043 0.00007 -0.00296 0.00375 4 R4 0.00256 -0.01500 -0.00113 0.00651 5 R5 0.01432 -0.02595 -0.00010 0.01170 6 R6 0.07090 -0.13655 -0.00039 0.01378 7 R7 -0.30383 0.57964 -0.00050 0.01571 8 R8 0.01398 -0.01308 -0.00003 0.01782 9 R9 -0.00469 0.00541 -0.00060 0.01893 10 R10 -0.26517 0.42585 0.00104 0.02202 11 R11 0.00059 0.00073 0.00025 0.02452 12 R12 0.30699 0.05556 -0.00011 0.02709 13 R13 0.01243 -0.00983 0.00037 0.02886 14 R14 -0.00325 0.00214 0.00031 0.03264 15 R15 0.01063 0.00474 0.00051 0.03452 16 R16 0.02042 -0.01691 -0.00031 0.03730 17 R17 -0.00156 -0.00178 0.00059 0.03891 18 R18 -0.00321 0.00579 -0.00013 0.03994 19 R19 0.03348 -0.04920 0.00113 0.04620 20 R20 0.00797 -0.00555 -0.00010 0.04763 21 R21 0.06422 -0.13656 -0.00007 0.04880 22 R22 -0.00325 0.00232 -0.00063 0.04979 23 R23 -0.03608 0.10528 0.00002 0.05275 24 R24 -0.00297 0.00082 -0.00060 0.05825 25 R25 0.06062 -0.11557 0.00029 0.06795 26 R26 0.00809 -0.00165 -0.00020 0.07391 27 A1 0.00974 -0.01416 0.00015 0.08137 28 A2 0.00043 0.00457 -0.00069 0.08581 29 A3 0.00254 -0.01268 0.00153 0.09339 30 A4 -0.00289 0.00864 0.00044 0.10031 31 A5 -0.03125 0.01247 0.00252 0.10484 32 A6 -0.00520 0.02280 -0.00052 0.10862 33 A7 0.07451 -0.06694 -0.00071 0.10992 34 A8 -0.06137 0.04104 -0.00011 0.11824 35 A9 0.10837 -0.06660 0.00307 0.13021 36 A10 0.00736 -0.01846 0.00154 0.14671 37 A11 -0.05853 0.02523 -0.00112 0.15394 38 A12 -0.01894 0.02889 -0.00317 0.16345 39 A13 0.00110 0.00106 -0.00045 0.19271 40 A14 -0.02475 0.00351 0.00538 0.22112 41 A15 0.11065 -0.06277 -0.00996 0.25895 42 A16 0.07823 -0.04726 0.00753 0.30347 43 A17 0.01198 -0.02535 -0.00370 0.31482 44 A18 -0.00537 0.00828 -0.00058 0.32060 45 A19 0.05584 -0.01573 0.00392 0.32689 46 A20 -0.00649 0.01725 -0.00776 0.33370 47 A21 -0.07932 0.03473 0.00096 0.33913 48 A22 0.03617 -0.01290 -0.00216 0.34472 49 A23 -0.00672 -0.00187 0.00307 0.34770 50 A24 0.03011 -0.00461 -0.00194 0.34828 51 A25 -0.01342 0.01923 -0.00259 0.35621 52 A26 0.00211 -0.02460 -0.00174 0.36499 53 A27 0.01768 -0.02038 0.00021 0.36814 54 A28 -0.02911 0.02905 -0.00101 0.37219 55 A29 -0.07444 0.04328 -0.00284 0.39829 56 A30 0.00679 0.00877 0.00565 0.42417 57 A31 -0.00184 -0.01064 0.00201 0.44471 58 A32 -0.01080 0.01584 -0.00196 0.48934 59 A33 0.00901 -0.00192 0.00273 0.51299 60 A34 -0.00660 0.01895 -0.01113 0.55561 61 A35 0.00486 -0.03327 -0.00554 0.65183 62 A36 0.06182 -0.07637 -0.00222 1.17750 63 A37 0.02954 -0.01772 -0.00336 1.18723 64 A38 0.08315 -0.08464 0.000001000.00000 65 A39 -0.00064 0.01969 0.000001000.00000 66 A40 -0.04873 0.04458 0.000001000.00000 67 A41 -0.01575 0.00212 0.000001000.00000 68 A42 -0.00670 0.01747 0.000001000.00000 69 A43 -0.01950 0.02609 0.000001000.00000 70 A44 0.03039 -0.03956 0.000001000.00000 71 A45 0.03131 -0.03582 0.000001000.00000 72 A46 -0.01904 0.02135 0.000001000.00000 73 A47 -0.00663 0.01785 0.000001000.00000 74 A48 0.07044 -0.05704 0.000001000.00000 75 A49 0.07116 -0.05092 0.000001000.00000 76 A50 0.03828 -0.02415 0.000001000.00000 77 A51 -0.04915 0.02863 0.000001000.00000 78 A52 -0.00889 0.01396 0.000001000.00000 79 A53 -0.01932 0.01408 0.000001000.00000 80 D1 -0.00547 0.02383 0.000001000.00000 81 D2 -0.00198 0.04546 0.000001000.00000 82 D3 0.00298 -0.02938 0.000001000.00000 83 D4 0.00699 -0.02266 0.000001000.00000 84 D5 -0.06048 -0.00094 0.000001000.00000 85 D6 -0.19998 0.11104 0.000001000.00000 86 D7 -0.00036 -0.04359 0.000001000.00000 87 D8 -0.03521 -0.00427 0.000001000.00000 88 D9 -0.19550 0.13815 0.000001000.00000 89 D10 0.00412 -0.01648 0.000001000.00000 90 D11 -0.03073 0.02284 0.000001000.00000 91 D12 -0.19615 0.13360 0.000001000.00000 92 D13 0.00250 0.02350 0.000001000.00000 93 D14 -0.07811 0.06388 0.000001000.00000 94 D15 0.00838 -0.02376 0.000001000.00000 95 D16 0.20703 -0.13386 0.000001000.00000 96 D17 0.12642 -0.09348 0.000001000.00000 97 D18 -0.11238 0.06052 0.000001000.00000 98 D19 0.08627 -0.04958 0.000001000.00000 99 D20 0.00566 -0.00920 0.000001000.00000 100 D21 0.02970 -0.00545 0.000001000.00000 101 D22 0.00894 -0.00379 0.000001000.00000 102 D23 0.00475 0.01294 0.000001000.00000 103 D24 0.02732 -0.01345 0.000001000.00000 104 D25 0.00656 -0.01179 0.000001000.00000 105 D26 0.00237 0.00493 0.000001000.00000 106 D27 0.00636 -0.00084 0.000001000.00000 107 D28 -0.01440 0.00082 0.000001000.00000 108 D29 -0.01859 0.01754 0.000001000.00000 109 D30 -0.00377 0.00307 0.000001000.00000 110 D31 -0.00896 -0.00502 0.000001000.00000 111 D32 -0.03633 0.00966 0.000001000.00000 112 D33 0.19611 -0.10823 0.000001000.00000 113 D34 0.19093 -0.11633 0.000001000.00000 114 D35 0.16355 -0.10165 0.000001000.00000 115 D36 0.02217 -0.00539 0.000001000.00000 116 D37 0.01699 -0.01349 0.000001000.00000 117 D38 -0.01573 0.01695 0.000001000.00000 118 D39 0.00282 0.01171 0.000001000.00000 119 D40 0.00365 0.01037 0.000001000.00000 120 D41 -0.03236 0.01815 0.000001000.00000 121 D42 -0.01381 0.01292 0.000001000.00000 122 D43 -0.01298 0.01158 0.000001000.00000 123 D44 -0.02846 0.00492 0.000001000.00000 124 D45 -0.00990 -0.00031 0.000001000.00000 125 D46 -0.00908 -0.00165 0.000001000.00000 126 D47 0.03268 -0.00952 0.000001000.00000 127 D48 0.03999 -0.03232 0.000001000.00000 128 D49 0.04210 -0.01890 0.000001000.00000 129 D50 0.00845 -0.02283 0.000001000.00000 130 D51 -0.00680 0.01043 0.000001000.00000 131 D52 0.01872 -0.03806 0.000001000.00000 132 D53 -0.00771 -0.01565 0.000001000.00000 133 D54 0.00591 -0.01909 0.000001000.00000 134 D55 0.00359 -0.05849 0.000001000.00000 135 D56 -0.01812 0.00397 0.000001000.00000 136 D57 -0.00449 0.00052 0.000001000.00000 137 D58 -0.00681 -0.03888 0.000001000.00000 138 D59 -0.02380 0.02823 0.000001000.00000 139 D60 -0.01018 0.02479 0.000001000.00000 140 D61 -0.01250 -0.01462 0.000001000.00000 141 D62 0.05752 -0.02148 0.000001000.00000 142 D63 0.16686 -0.10556 0.000001000.00000 143 D64 -0.02282 0.03342 0.000001000.00000 144 D65 0.05259 -0.02525 0.000001000.00000 145 D66 0.16193 -0.10933 0.000001000.00000 146 D67 -0.02775 0.02966 0.000001000.00000 147 D68 0.05007 -0.05235 0.000001000.00000 148 D69 0.15941 -0.13643 0.000001000.00000 149 D70 -0.03027 0.00256 0.000001000.00000 150 D71 -0.01733 0.02262 0.000001000.00000 151 D72 0.04885 -0.03287 0.000001000.00000 152 D73 -0.14289 0.15986 0.000001000.00000 153 D74 -0.01335 -0.01472 0.000001000.00000 154 D75 0.05282 -0.07022 0.000001000.00000 155 D76 -0.13892 0.12252 0.000001000.00000 156 D77 -0.02329 -0.00395 0.000001000.00000 157 D78 0.04288 -0.05945 0.000001000.00000 158 D79 -0.14885 0.13329 0.000001000.00000 159 D80 0.08070 -0.01381 0.000001000.00000 160 D81 0.04886 -0.03768 0.000001000.00000 161 D82 0.19616 -0.14793 0.000001000.00000 162 D83 0.16433 -0.17181 0.000001000.00000 163 D84 -0.00122 0.05738 0.000001000.00000 164 D85 -0.03306 0.03351 0.000001000.00000 165 D86 0.02174 0.04365 0.000001000.00000 166 D87 -0.01188 0.02091 0.000001000.00000 167 D88 -0.00644 0.01435 0.000001000.00000 168 D89 -0.04006 -0.00839 0.000001000.00000 169 D90 -0.04195 0.04963 0.000001000.00000 170 D91 -0.15331 0.13833 0.000001000.00000 171 D92 0.04448 -0.00834 0.000001000.00000 172 D93 -0.07993 0.03264 0.000001000.00000 173 D94 -0.19128 0.12134 0.000001000.00000 174 D95 0.00651 -0.02534 0.000001000.00000 RFO step: Lambda0=2.176114607D-06 Lambda=-3.26187553D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.10210380 RMS(Int)= 0.00476792 Iteration 2 RMS(Cart)= 0.00599151 RMS(Int)= 0.00204194 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00204193 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00204193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67071 -0.00577 0.00000 -0.00683 -0.00611 2.66460 R2 2.66190 -0.00356 0.00000 0.00212 0.00275 2.66465 R3 2.30651 -0.00012 0.00000 0.00011 0.00011 2.30663 R4 2.81898 -0.00590 0.00000 -0.02269 -0.02285 2.79613 R5 2.06335 -0.00023 0.00000 -0.00186 -0.00186 2.06149 R6 2.67000 -0.00384 0.00000 -0.00312 -0.00509 2.66491 R7 4.12881 -0.00011 0.00000 0.01688 0.01639 4.14520 R8 2.06548 -0.00128 0.00000 0.00179 0.00179 2.06728 R9 2.87055 -0.01839 0.00000 -0.07717 -0.07902 2.79153 R10 4.08499 -0.00153 0.00000 -0.05102 -0.05320 4.03179 R11 2.30546 -0.00205 0.00000 0.00102 0.00102 2.30647 R12 4.80234 0.00181 0.00000 -0.06895 -0.06721 4.73513 R13 2.11348 0.00113 0.00000 0.01429 0.01589 2.12937 R14 2.13039 0.00021 0.00000 -0.00215 -0.00215 2.12824 R15 2.87273 0.00020 0.00000 0.00186 0.00197 2.87470 R16 2.80763 0.00289 0.00000 0.01554 0.01579 2.82342 R17 2.12434 -0.00008 0.00000 0.00040 0.00040 2.12474 R18 2.12713 -0.00002 0.00000 0.00026 0.00026 2.12739 R19 2.81562 0.00066 0.00000 0.00018 0.00050 2.81612 R20 2.08337 -0.00003 0.00000 -0.00034 -0.00034 2.08303 R21 2.63262 0.00063 0.00000 0.00730 0.00760 2.64022 R22 2.07846 -0.00008 0.00000 -0.00031 -0.00031 2.07814 R23 2.64363 -0.00237 0.00000 -0.00628 -0.00541 2.63822 R24 2.07675 -0.00005 0.00000 0.00030 0.00030 2.07705 R25 2.63713 -0.00002 0.00000 0.00597 0.00650 2.64364 R26 2.08261 -0.00013 0.00000 -0.00041 -0.00041 2.08220 A1 1.88559 0.00013 0.00000 -0.00246 -0.00264 1.88295 A2 2.02348 0.00102 0.00000 0.00462 0.00491 2.02839 A3 1.91177 -0.00296 0.00000 -0.01633 -0.01704 1.89473 A4 2.34767 0.00196 0.00000 0.01196 0.01229 2.35997 A5 2.09181 -0.00038 0.00000 0.02623 0.02572 2.11753 A6 1.87023 0.00030 0.00000 0.00743 0.00727 1.87751 A7 1.71352 0.00118 0.00000 -0.06691 -0.06462 1.64891 A8 2.20625 -0.00022 0.00000 -0.00534 -0.00576 2.20049 A9 1.60424 -0.00107 0.00000 0.00882 0.01337 1.61761 A10 1.85171 0.00065 0.00000 -0.00292 -0.01100 1.84070 A11 2.18976 0.00018 0.00000 0.00066 -0.00016 2.18960 A12 1.85791 0.00102 0.00000 0.00128 0.00234 1.86025 A13 1.89476 0.00011 0.00000 -0.00433 -0.01133 1.88343 A14 2.10945 -0.00129 0.00000 -0.03359 -0.03447 2.07498 A15 1.56700 -0.00100 0.00000 -0.01464 -0.00953 1.55748 A16 1.73711 0.00108 0.00000 0.08341 0.08288 1.81999 A17 1.89875 0.00150 0.00000 0.00879 0.00780 1.90655 A18 2.03110 -0.00048 0.00000 -0.00580 -0.00253 2.02857 A19 1.66341 -0.00028 0.00000 0.17290 0.17447 1.83788 A20 2.35299 -0.00098 0.00000 -0.00272 -0.00508 2.34791 A21 1.61002 0.00298 0.00000 -0.00747 -0.01353 1.59648 A22 1.44281 -0.00153 0.00000 -0.11489 -0.11163 1.33118 A23 1.87181 0.00021 0.00000 -0.01805 -0.01717 1.85464 A24 1.92984 0.00119 0.00000 0.00429 0.00347 1.93331 A25 1.92418 -0.00137 0.00000 0.00174 0.00126 1.92544 A26 1.89584 -0.00019 0.00000 0.00952 0.01046 1.90629 A27 1.85452 0.00087 0.00000 0.01977 0.02016 1.87469 A28 1.98265 -0.00065 0.00000 -0.01687 -0.01755 1.96510 A29 1.76032 -0.00292 0.00000 -0.00833 -0.01375 1.74656 A30 1.92091 -0.00004 0.00000 -0.00475 -0.00551 1.91540 A31 1.91112 0.00003 0.00000 -0.00620 -0.00524 1.90588 A32 1.97258 -0.00042 0.00000 0.01027 0.01005 1.98262 A33 1.83623 0.00001 0.00000 0.01894 0.01890 1.85513 A34 1.92515 0.00011 0.00000 -0.00357 -0.00406 1.92109 A35 1.89262 0.00034 0.00000 -0.01432 -0.01363 1.87899 A36 1.71089 0.00021 0.00000 0.04410 0.03924 1.75013 A37 1.71246 0.00045 0.00000 -0.00751 -0.00423 1.70823 A38 1.61686 -0.00095 0.00000 -0.05062 -0.05035 1.56651 A39 2.02066 -0.00016 0.00000 -0.00055 -0.00101 2.01965 A40 2.10483 0.00073 0.00000 -0.00090 0.00035 2.10518 A41 2.09713 -0.00045 0.00000 0.00722 0.00676 2.10390 A42 2.10304 0.00010 0.00000 0.00308 0.00362 2.10666 A43 2.07001 0.00000 0.00000 -0.00976 -0.01084 2.05917 A44 2.09838 -0.00016 0.00000 0.00411 0.00427 2.10264 A45 2.10410 -0.00023 0.00000 0.00232 0.00222 2.10631 A46 2.05037 0.00035 0.00000 0.00641 0.00576 2.05613 A47 2.11403 -0.00006 0.00000 -0.00395 -0.00382 2.11021 A48 1.77025 -0.00005 0.00000 -0.02365 -0.02825 1.74199 A49 1.63508 -0.00044 0.00000 0.03248 0.03237 1.66745 A50 1.69152 -0.00005 0.00000 0.00968 0.01278 1.70430 A51 2.06038 0.00042 0.00000 0.00640 0.00778 2.06816 A52 2.02505 0.00013 0.00000 0.00072 0.00066 2.02571 A53 2.11478 -0.00033 0.00000 -0.01581 -0.01656 2.09822 D1 -3.10327 -0.00077 0.00000 -0.00032 0.00215 -3.10112 D2 0.01728 0.00013 0.00000 0.00999 0.01046 0.02774 D3 -0.02928 -0.00049 0.00000 -0.03108 -0.03244 -0.06172 D4 3.08840 0.00089 0.00000 -0.02186 -0.02447 3.06393 D5 1.61478 0.00276 0.00000 0.02218 0.01830 1.63308 D6 2.67802 -0.00043 0.00000 0.06618 0.06842 2.74644 D7 0.00239 0.00017 0.00000 0.01570 0.01552 0.01791 D8 -1.91265 -0.00106 0.00000 0.04229 0.04947 -1.86318 D9 -0.49011 0.00066 0.00000 0.07893 0.07874 -0.41137 D10 3.11744 0.00127 0.00000 0.02846 0.02584 -3.13990 D11 1.20240 0.00003 0.00000 0.05505 0.05979 1.26219 D12 2.60054 -0.00103 0.00000 -0.10373 -0.10286 2.49768 D13 -0.01948 -0.00047 0.00000 -0.03334 -0.03433 -0.05381 D14 -1.87536 -0.00218 0.00000 -0.12642 -0.12471 -2.00007 D15 -0.03562 -0.00034 0.00000 -0.16978 -0.17013 -0.20575 D16 -2.65565 0.00022 0.00000 -0.09938 -0.10160 -2.75724 D17 1.77166 -0.00149 0.00000 -0.19246 -0.19197 1.57968 D18 -1.86534 0.00066 0.00000 -0.17648 -0.17595 -2.04129 D19 1.79782 0.00121 0.00000 -0.10609 -0.10742 1.69040 D20 -0.05806 -0.00050 0.00000 -0.19916 -0.19780 -0.25586 D21 0.89167 0.00068 0.00000 0.16652 0.16561 1.05728 D22 -1.16129 0.00070 0.00000 0.15849 0.15817 -1.00312 D23 3.01060 0.00128 0.00000 0.16199 0.16063 -3.11196 D24 2.99529 0.00025 0.00000 0.18659 0.18636 -3.10154 D25 0.94233 0.00026 0.00000 0.17856 0.17893 1.12125 D26 -1.16897 0.00084 0.00000 0.18206 0.18138 -0.98759 D27 -1.03844 -0.00024 0.00000 0.18354 0.18238 -0.85606 D28 -3.09140 -0.00022 0.00000 0.17552 0.17495 -2.91645 D29 1.08049 0.00036 0.00000 0.17902 0.17741 1.25789 D30 0.03077 0.00058 0.00000 0.04074 0.04191 0.07268 D31 -3.08062 -0.00119 0.00000 0.02909 0.03177 -3.04885 D32 -1.65137 -0.00028 0.00000 -0.14048 -0.13949 -1.79086 D33 -2.61841 0.00061 0.00000 0.09543 0.09364 -2.52477 D34 0.55338 -0.00115 0.00000 0.08379 0.08350 0.63688 D35 1.98263 -0.00024 0.00000 -0.08578 -0.08776 1.89487 D36 1.99800 0.00143 0.00000 0.06898 0.06458 2.06258 D37 -1.11340 -0.00034 0.00000 0.05733 0.05444 -1.05895 D38 1.09937 0.00070 0.00000 0.18603 0.18614 1.28551 D39 -0.98785 0.00039 0.00000 0.17512 0.17523 -0.81261 D40 -3.11752 0.00081 0.00000 0.18380 0.18347 -2.93405 D41 -2.95600 0.00050 0.00000 0.17949 0.17934 -2.77667 D42 1.23996 0.00019 0.00000 0.16857 0.16844 1.40840 D43 -0.88971 0.00061 0.00000 0.17726 0.17667 -0.71304 D44 -0.83891 -0.00091 0.00000 0.15057 0.15105 -0.68787 D45 -2.92613 -0.00122 0.00000 0.13965 0.14014 -2.78599 D46 1.22739 -0.00080 0.00000 0.14833 0.14838 1.37576 D47 -1.69587 -0.00177 0.00000 0.14478 0.14079 -1.55507 D48 0.20847 0.00005 0.00000 0.16554 0.16348 0.37194 D49 2.56331 -0.00126 0.00000 0.17223 0.17722 2.74053 D50 -2.86761 0.00081 0.00000 -0.09491 -0.09461 -2.96221 D51 1.35133 0.00025 0.00000 -0.09803 -0.09890 1.25243 D52 -0.85571 0.00124 0.00000 -0.08059 -0.07964 -0.93535 D53 -0.20188 0.00171 0.00000 0.00076 0.00173 -0.20015 D54 1.80851 0.00172 0.00000 0.01736 0.01838 1.82689 D55 -2.36285 0.00190 0.00000 0.00157 0.00396 -2.35889 D56 -2.25141 0.00089 0.00000 0.01450 0.01431 -2.23710 D57 -0.24103 0.00090 0.00000 0.03110 0.03097 -0.21006 D58 1.87080 0.00107 0.00000 0.01531 0.01654 1.88734 D59 1.97217 0.00033 0.00000 -0.00632 -0.00705 1.96512 D60 -2.30063 0.00034 0.00000 0.01029 0.00960 -2.29103 D61 -0.18880 0.00052 0.00000 -0.00550 -0.00482 -0.19362 D62 1.14981 -0.00037 0.00000 -0.03199 -0.03159 1.11823 D63 2.90360 -0.00079 0.00000 -0.00564 -0.00781 2.89579 D64 -0.65865 -0.00034 0.00000 -0.03041 -0.03108 -0.68973 D65 -3.11061 -0.00034 0.00000 -0.04149 -0.04006 3.13252 D66 -1.35682 -0.00076 0.00000 -0.01513 -0.01628 -1.37310 D67 1.36411 -0.00030 0.00000 -0.03990 -0.03955 1.32457 D68 -1.02728 -0.00038 0.00000 -0.02636 -0.02411 -1.05139 D69 0.72650 -0.00079 0.00000 0.00000 -0.00033 0.72618 D70 -2.83575 -0.00034 0.00000 -0.02478 -0.02360 -2.85935 D71 1.27562 -0.00090 0.00000 -0.03807 -0.04106 1.23456 D72 3.07483 -0.00032 0.00000 -0.02346 -0.02519 3.04964 D73 -0.43302 -0.00007 0.00000 -0.00516 -0.00561 -0.43864 D74 -0.88301 -0.00063 0.00000 -0.03663 -0.03806 -0.92108 D75 0.91620 -0.00005 0.00000 -0.02202 -0.02220 0.89400 D76 -2.59166 0.00020 0.00000 -0.00372 -0.00262 -2.59428 D77 -2.88527 -0.00090 0.00000 -0.04930 -0.05079 -2.93607 D78 -1.08606 -0.00032 0.00000 -0.03469 -0.03493 -1.12099 D79 1.68927 -0.00007 0.00000 -0.01639 -0.01535 1.67392 D80 1.78466 0.00016 0.00000 -0.01486 -0.01127 1.77338 D81 -1.19315 0.00058 0.00000 0.00251 0.00754 -1.18561 D82 -2.73692 -0.00005 0.00000 0.00578 0.00411 -2.73281 D83 0.56845 0.00036 0.00000 0.02316 0.02293 0.59138 D84 0.02245 0.00028 0.00000 0.02316 0.02294 0.04539 D85 -2.95536 0.00070 0.00000 0.04054 0.04176 -2.91360 D86 2.94463 0.00010 0.00000 -0.00066 -0.00201 2.94262 D87 -0.01568 -0.00027 0.00000 -0.02954 -0.02923 -0.04492 D88 -0.03364 0.00049 0.00000 0.01676 0.01682 -0.01682 D89 -2.99395 0.00012 0.00000 -0.01211 -0.01040 -3.00435 D90 1.19364 0.00039 0.00000 0.00665 0.00186 1.19550 D91 -0.63942 0.00060 0.00000 0.01408 0.01413 -0.62529 D92 2.94540 0.00000 0.00000 0.03566 0.03374 2.97914 D93 -1.76558 0.00003 0.00000 -0.02309 -0.02610 -1.79168 D94 2.68454 0.00025 0.00000 -0.01566 -0.01382 2.67072 D95 -0.01382 -0.00036 0.00000 0.00592 0.00579 -0.00804 Item Value Threshold Converged? Maximum Force 0.018394 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.462786 0.001800 NO RMS Displacement 0.101508 0.001200 NO Predicted change in Energy=-2.207817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.616216 -1.070675 1.185222 2 6 0 -2.873706 0.253015 0.773190 3 8 0 -3.544635 0.933363 1.532718 4 6 0 -2.211610 0.477584 -0.530864 5 1 0 -2.549007 1.261132 -1.210760 6 6 0 -1.580091 -0.727794 -0.900912 7 1 0 -1.507556 -1.119387 -1.919800 8 6 0 -1.790979 -1.673807 0.213871 9 8 0 -1.403112 -2.804118 0.462179 10 6 0 0.783232 -0.335858 0.559045 11 1 0 0.552433 -1.331974 1.032540 12 1 0 1.887412 -0.166767 0.702407 13 6 0 0.012101 0.780255 1.247365 14 1 0 -0.766427 0.339901 1.928672 15 1 0 0.714314 1.363902 1.905850 16 6 0 -0.621544 1.739973 0.299629 17 1 0 -1.263713 2.510356 0.756991 18 6 0 -0.101759 1.919784 -0.984699 19 1 0 -0.289786 2.849300 -1.541475 20 6 0 0.465523 0.814961 -1.622359 21 1 0 0.717392 0.852664 -2.691574 22 6 0 0.526274 -0.388591 -0.911839 23 1 0 0.822080 -1.319394 -1.421918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410045 0.000000 3 O 2.235818 1.220615 0.000000 4 C 2.346436 1.479648 2.498612 0.000000 5 H 3.344035 2.248953 2.936900 1.090892 0.000000 6 C 2.354374 2.331961 3.541388 1.410208 2.233972 7 H 3.297372 3.316933 4.503704 2.230504 2.693367 8 C 1.410074 2.279864 3.407638 2.315176 3.349335 9 O 2.235898 3.406676 4.438574 3.522693 4.542913 10 C 3.533879 3.710232 4.614042 3.289174 4.097121 11 H 3.183069 3.783898 4.708279 3.654950 4.623367 12 H 4.618747 4.780112 5.604180 4.328755 5.037948 13 C 3.215254 2.971651 3.571448 2.863319 3.582303 14 H 2.442163 2.404852 2.868347 2.856016 3.725895 15 H 4.187947 3.923121 4.296887 3.909497 4.513655 16 C 3.558473 2.739988 3.273467 2.193548 2.495130 17 H 3.851809 2.772712 2.879456 2.586357 2.661689 18 C 4.469216 3.681302 4.377648 2.595646 2.544395 19 H 5.311625 4.333014 4.869858 3.215553 2.781318 20 C 4.575506 4.147878 5.103910 2.910709 3.075041 21 H 5.462758 5.025948 6.001336 3.659017 3.609573 22 C 3.839030 3.848486 4.929069 2.896793 3.502612 23 H 4.322143 4.577096 5.733497 3.636809 4.250639 6 7 8 9 10 6 C 0.000000 7 H 1.093956 0.000000 8 C 1.477212 2.222670 0.000000 9 O 2.490072 2.919427 1.220533 0.000000 10 C 2.805420 3.465011 2.921611 3.298756 0.000000 11 H 2.941246 3.606253 2.505722 2.513300 1.126815 12 H 3.861212 4.394231 4.005046 4.223847 1.126214 13 C 3.069915 3.993611 3.215839 3.932820 1.521228 14 H 3.131862 4.182048 2.836417 3.527155 2.175769 15 H 4.185379 5.073364 4.285669 4.892859 2.169751 16 C 2.906885 3.726502 3.609545 4.613679 2.519874 17 H 3.651623 4.516603 4.252082 5.324470 3.511424 18 C 3.033504 3.476670 4.147761 5.109034 2.873025 19 H 3.856269 4.168521 5.078712 6.100431 3.963430 20 C 2.661788 2.779067 3.828512 4.575460 2.486734 21 H 3.314023 3.071647 4.595279 5.273970 3.461711 22 C 2.133530 2.384642 2.879004 3.383080 1.494090 23 H 2.528213 2.390626 3.103142 3.271958 2.212028 11 12 13 14 15 11 H 0.000000 12 H 1.802460 0.000000 13 C 2.190802 2.170396 0.000000 14 H 2.310326 2.967035 1.124366 0.000000 15 H 2.838419 2.273187 1.125766 1.800471 0.000000 16 C 3.369308 3.176909 1.490224 2.152899 2.122709 17 H 4.258851 4.135161 2.204862 2.516149 2.558676 18 C 3.882157 3.340183 2.508705 3.380169 3.054546 19 H 4.981760 4.344175 3.485643 4.308850 3.885701 20 C 3.415460 2.896566 2.905531 3.788562 3.579314 21 H 4.320750 3.731929 4.002239 4.879684 4.625762 22 C 2.161311 2.123132 2.508532 3.204727 3.323546 23 H 2.469258 2.641257 3.491370 4.062397 4.276182 16 17 18 19 20 16 C 0.000000 17 H 1.102294 0.000000 18 C 1.397142 2.175407 0.000000 19 H 2.174933 2.519199 1.099706 0.000000 20 C 2.394034 3.394986 1.396085 2.171536 0.000000 21 H 3.395197 4.308749 2.173287 2.514695 1.099127 22 C 2.704796 3.793803 2.393392 3.397989 1.398952 23 H 3.795721 4.874953 3.396603 4.316081 2.173196 21 22 23 21 H 0.000000 22 C 2.178233 0.000000 23 H 2.518099 1.101852 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.089803 -0.157484 0.221602 2 6 0 -1.531389 1.060874 -0.216582 3 8 0 -2.083151 2.077784 0.172459 4 6 0 -0.353971 0.762400 -1.061544 5 1 0 0.016405 1.482154 -1.792858 6 6 0 -0.231684 -0.640231 -1.141273 7 1 0 0.086307 -1.200228 -2.025595 8 6 0 -1.291858 -1.205434 -0.281778 9 8 0 -1.592041 -2.332520 0.077763 10 6 0 1.184357 -0.995023 1.254417 11 1 0 0.359531 -1.710022 1.533972 12 1 0 2.069292 -1.268304 1.895170 13 6 0 0.776795 0.440623 1.549285 14 1 0 -0.322676 0.483458 1.780645 15 1 0 1.308637 0.793405 2.476668 16 6 0 1.105552 1.391768 0.450190 17 1 0 0.745086 2.424375 0.587443 18 6 0 2.142472 1.114674 -0.444250 19 1 0 2.642859 1.926031 -0.992580 20 6 0 2.372618 -0.218843 -0.787500 21 1 0 3.043594 -0.476155 -1.619162 22 6 0 1.584991 -1.196763 -0.170750 23 1 0 1.623631 -2.241223 -0.519588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243312 0.8927832 0.6826851 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6329979278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998597 -0.043369 -0.002856 -0.030259 Ang= -6.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480430471987E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000391024 -0.001671589 0.003398471 2 6 -0.001909996 -0.001218988 0.002009936 3 8 -0.000767561 -0.000079694 0.000104744 4 6 0.002225907 0.007314368 0.000908810 5 1 -0.001013132 0.000136130 -0.000209379 6 6 0.003479635 0.003542470 -0.010916427 7 1 0.001246623 0.001205207 -0.001413265 8 6 -0.000520077 -0.006788154 0.006935460 9 8 -0.001596329 -0.002043316 0.000835240 10 6 -0.000626151 -0.001358034 -0.002342261 11 1 -0.000663156 0.002532846 -0.000660811 12 1 -0.000179338 -0.000146611 -0.000213317 13 6 0.000692331 0.000446930 0.000067407 14 1 0.000199245 0.000444231 0.000694675 15 1 0.000043474 0.000077740 -0.000204430 16 6 -0.001988088 -0.001096392 -0.003208462 17 1 0.000205924 0.000480235 -0.000074182 18 6 0.000333105 -0.002104935 -0.000213963 19 1 0.000133571 0.000017542 0.000288720 20 6 0.000214525 0.001254027 0.001402009 21 1 -0.000053883 0.000070441 0.000194231 22 6 -0.000023593 -0.000850912 0.002428917 23 1 0.000175940 -0.000163544 0.000187876 ------------------------------------------------------------------- Cartesian Forces: Max 0.010916427 RMS 0.002355003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010777499 RMS 0.001178721 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 --- -0.07172 0.00165 0.00403 0.00671 0.01170 Eigenvalues --- 0.01381 0.01574 0.01781 0.01893 0.02205 Eigenvalues --- 0.02450 0.02709 0.02880 0.03259 0.03446 Eigenvalues --- 0.03718 0.03890 0.03990 0.04611 0.04759 Eigenvalues --- 0.04869 0.04970 0.05267 0.05812 0.06786 Eigenvalues --- 0.07362 0.08133 0.08567 0.09212 0.10001 Eigenvalues --- 0.10429 0.10813 0.11014 0.11701 0.13010 Eigenvalues --- 0.14616 0.15333 0.16311 0.19209 0.21817 Eigenvalues --- 0.25817 0.30309 0.31460 0.32057 0.32648 Eigenvalues --- 0.33336 0.33884 0.34458 0.34766 0.34822 Eigenvalues --- 0.35582 0.36490 0.36777 0.37112 0.39605 Eigenvalues --- 0.42323 0.44451 0.48885 0.51185 0.55695 Eigenvalues --- 0.65110 1.17733 1.187291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.57971 0.42625 -0.17287 0.15979 -0.14831 D12 D9 D91 D69 R6 1 0.13855 0.13790 0.13752 -0.13664 -0.13656 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01153 0.01633 -0.00246 -0.07172 2 R2 -0.00270 0.01175 -0.00266 0.00165 3 R3 0.00045 0.00008 0.00015 0.00403 4 R4 0.00492 -0.01194 0.00056 0.00671 5 R5 0.01420 -0.02581 0.00004 0.01170 6 R6 0.06963 -0.13656 0.00033 0.01381 7 R7 -0.29673 0.57971 -0.00127 0.01574 8 R8 0.01334 -0.01314 -0.00012 0.01781 9 R9 0.01098 0.00480 0.00006 0.01893 10 R10 -0.24533 0.42625 -0.00049 0.02205 11 R11 0.00046 0.00074 -0.00006 0.02450 12 R12 0.32438 0.05744 -0.00067 0.02709 13 R13 0.01068 -0.01090 -0.00006 0.02880 14 R14 -0.00279 0.00223 -0.00004 0.03259 15 R15 0.01051 0.00444 -0.00007 0.03446 16 R16 0.01543 -0.01425 -0.00051 0.03718 17 R17 -0.00157 -0.00181 -0.00031 0.03890 18 R18 -0.00317 0.00579 0.00021 0.03990 19 R19 0.03524 -0.05270 -0.00048 0.04611 20 R20 0.00782 -0.00556 0.00000 0.04759 21 R21 0.05900 -0.13166 0.00004 0.04869 22 R22 -0.00311 0.00232 0.00030 0.04970 23 R23 -0.03534 0.10577 -0.00072 0.05267 24 R24 -0.00294 0.00082 0.00111 0.05812 25 R25 0.06080 -0.11986 -0.00069 0.06786 26 R26 0.00794 -0.00165 -0.00037 0.07362 27 A1 0.00901 -0.01577 -0.00039 0.08133 28 A2 0.00024 0.00292 0.00070 0.08567 29 A3 0.00378 -0.00948 0.00042 0.09212 30 A4 -0.00399 0.00688 -0.00129 0.10001 31 A5 -0.02935 0.00684 0.00081 0.10429 32 A6 -0.00090 0.01740 -0.00015 0.10813 33 A7 0.07812 -0.05792 -0.00008 0.11014 34 A8 -0.05740 0.04136 0.00082 0.11701 35 A9 0.10707 -0.07007 -0.00106 0.13010 36 A10 0.00897 -0.01977 -0.00086 0.14616 37 A11 -0.05825 0.02349 0.00041 0.15333 38 A12 -0.02567 0.03465 0.00104 0.16311 39 A13 0.00443 0.00176 0.00100 0.19209 40 A14 -0.02457 0.00779 -0.00002 0.21817 41 A15 0.10933 -0.06005 0.00691 0.25817 42 A16 0.06762 -0.05554 -0.00408 0.30309 43 A17 0.01449 -0.02714 0.00415 0.31460 44 A18 -0.00714 0.01006 -0.00039 0.32057 45 A19 0.02989 -0.02311 -0.00306 0.32648 46 A20 -0.00731 0.01721 0.00367 0.33336 47 A21 -0.07841 0.03904 -0.00093 0.33884 48 A22 0.05303 -0.00889 0.00150 0.34458 49 A23 -0.00491 -0.00105 -0.00115 0.34766 50 A24 0.03642 -0.00798 0.00199 0.34822 51 A25 -0.01878 0.02179 0.00018 0.35582 52 A26 -0.00083 -0.02534 0.00029 0.36490 53 A27 0.01665 -0.02275 -0.00015 0.36777 54 A28 -0.02771 0.03220 0.00253 0.37112 55 A29 -0.07412 0.04450 0.00175 0.39605 56 A30 0.00820 0.01032 -0.00236 0.42323 57 A31 -0.00154 -0.01112 -0.00040 0.44451 58 A32 -0.01250 0.01424 0.00169 0.48885 59 A33 0.00574 -0.00271 -0.00298 0.51185 60 A34 -0.00557 0.01823 0.00797 0.55695 61 A35 0.00684 -0.03118 0.00183 0.65110 62 A36 0.05656 -0.07934 0.00117 1.17733 63 A37 0.02634 -0.01834 0.00257 1.18729 64 A38 0.08953 -0.08029 0.000001000.00000 65 A39 -0.00113 0.02145 0.000001000.00000 66 A40 -0.04754 0.04354 0.000001000.00000 67 A41 -0.01264 -0.00247 0.000001000.00000 68 A42 -0.00587 0.01507 0.000001000.00000 69 A43 -0.02032 0.03165 0.000001000.00000 70 A44 0.03104 -0.04200 0.000001000.00000 71 A45 0.02916 -0.03392 0.000001000.00000 72 A46 -0.01810 0.01691 0.000001000.00000 73 A47 -0.00698 0.01966 0.000001000.00000 74 A48 0.07333 -0.05241 0.000001000.00000 75 A49 0.06737 -0.05608 0.000001000.00000 76 A50 0.03483 -0.02424 0.000001000.00000 77 A51 -0.04983 0.02894 0.000001000.00000 78 A52 -0.00914 0.01213 0.000001000.00000 79 A53 -0.01991 0.01864 0.000001000.00000 80 D1 -0.00575 0.02443 0.000001000.00000 81 D2 -0.00416 0.04563 0.000001000.00000 82 D3 0.00718 -0.02725 0.000001000.00000 83 D4 0.00898 -0.02025 0.000001000.00000 84 D5 -0.06340 -0.00164 0.000001000.00000 85 D6 -0.20945 0.11099 0.000001000.00000 86 D7 -0.00160 -0.04514 0.000001000.00000 87 D8 -0.03893 -0.00657 0.000001000.00000 88 D9 -0.20737 0.13790 0.000001000.00000 89 D10 0.00048 -0.01822 0.000001000.00000 90 D11 -0.03684 0.02034 0.000001000.00000 91 D12 -0.17983 0.13855 0.000001000.00000 92 D13 0.00706 0.02555 0.000001000.00000 93 D14 -0.06024 0.07210 0.000001000.00000 94 D15 0.03115 -0.01617 0.000001000.00000 95 D16 0.21803 -0.12918 0.000001000.00000 96 D17 0.15074 -0.08263 0.000001000.00000 97 D18 -0.09076 0.07330 0.000001000.00000 98 D19 0.09612 -0.03971 0.000001000.00000 99 D20 0.02883 0.00684 0.000001000.00000 100 D21 0.00546 -0.00992 0.000001000.00000 101 D22 -0.01504 -0.00717 0.000001000.00000 102 D23 -0.01848 0.00948 0.000001000.00000 103 D24 -0.00311 -0.01749 0.000001000.00000 104 D25 -0.02360 -0.01473 0.000001000.00000 105 D26 -0.02704 0.00191 0.000001000.00000 106 D27 -0.02035 -0.00603 0.000001000.00000 107 D28 -0.04084 -0.00328 0.000001000.00000 108 D29 -0.04428 0.01337 0.000001000.00000 109 D30 -0.00965 0.00111 0.000001000.00000 110 D31 -0.01198 -0.00746 0.000001000.00000 111 D32 -0.01428 0.01483 0.000001000.00000 112 D33 0.17609 -0.10851 0.000001000.00000 113 D34 0.17376 -0.11708 0.000001000.00000 114 D35 0.17146 -0.09479 0.000001000.00000 115 D36 0.01448 -0.00706 0.000001000.00000 116 D37 0.01215 -0.01564 0.000001000.00000 117 D38 -0.04253 0.01419 0.000001000.00000 118 D39 -0.02375 0.00973 0.000001000.00000 119 D40 -0.02474 0.00750 0.000001000.00000 120 D41 -0.06088 0.01609 0.000001000.00000 121 D42 -0.04210 0.01163 0.000001000.00000 122 D43 -0.04309 0.00940 0.000001000.00000 123 D44 -0.04646 -0.00014 0.000001000.00000 124 D45 -0.02768 -0.00461 0.000001000.00000 125 D46 -0.02867 -0.00684 0.000001000.00000 126 D47 0.01487 -0.01122 0.000001000.00000 127 D48 0.01023 -0.03079 0.000001000.00000 128 D49 0.01658 -0.02343 0.000001000.00000 129 D50 0.02095 -0.01763 0.000001000.00000 130 D51 0.00525 0.01763 0.000001000.00000 131 D52 0.02836 -0.03403 0.000001000.00000 132 D53 -0.00968 -0.01632 0.000001000.00000 133 D54 0.00097 -0.02012 0.000001000.00000 134 D55 0.00038 -0.05835 0.000001000.00000 135 D56 -0.02436 0.00480 0.000001000.00000 136 D57 -0.01371 0.00100 0.000001000.00000 137 D58 -0.01430 -0.03723 0.000001000.00000 138 D59 -0.02716 0.02999 0.000001000.00000 139 D60 -0.01651 0.02620 0.000001000.00000 140 D61 -0.01710 -0.01204 0.000001000.00000 141 D62 0.06615 -0.01860 0.000001000.00000 142 D63 0.17412 -0.10701 0.000001000.00000 143 D64 -0.01123 0.03430 0.000001000.00000 144 D65 0.05979 -0.02116 0.000001000.00000 145 D66 0.16776 -0.10958 0.000001000.00000 146 D67 -0.01758 0.03173 0.000001000.00000 147 D68 0.05303 -0.04822 0.000001000.00000 148 D69 0.16100 -0.13664 0.000001000.00000 149 D70 -0.02435 0.00468 0.000001000.00000 150 D71 -0.00776 0.02637 0.000001000.00000 151 D72 0.05286 -0.03114 0.000001000.00000 152 D73 -0.13720 0.15979 0.000001000.00000 153 D74 -0.00515 -0.01148 0.000001000.00000 154 D75 0.05547 -0.06898 0.000001000.00000 155 D76 -0.13459 0.12194 0.000001000.00000 156 D77 -0.01284 -0.00051 0.000001000.00000 157 D78 0.04778 -0.05802 0.000001000.00000 158 D79 -0.14228 0.13291 0.000001000.00000 159 D80 0.07785 -0.01236 0.000001000.00000 160 D81 0.04478 -0.03692 0.000001000.00000 161 D82 0.19229 -0.14831 0.000001000.00000 162 D83 0.15922 -0.17287 0.000001000.00000 163 D84 -0.00513 0.05714 0.000001000.00000 164 D85 -0.03820 0.03258 0.000001000.00000 165 D86 0.01875 0.04477 0.000001000.00000 166 D87 -0.01016 0.02364 0.000001000.00000 167 D88 -0.01023 0.01407 0.000001000.00000 168 D89 -0.03914 -0.00706 0.000001000.00000 169 D90 -0.04120 0.05069 0.000001000.00000 170 D91 -0.15398 0.13752 0.000001000.00000 171 D92 0.03693 -0.00828 0.000001000.00000 172 D93 -0.07353 0.03447 0.000001000.00000 173 D94 -0.18630 0.12130 0.000001000.00000 174 D95 0.00461 -0.02451 0.000001000.00000 RFO step: Lambda0=8.448721538D-05 Lambda=-2.54049282D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06406247 RMS(Int)= 0.00202213 Iteration 2 RMS(Cart)= 0.00250465 RMS(Int)= 0.00087085 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00087085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66460 0.00290 0.00000 0.00049 0.00048 2.66508 R2 2.66465 0.00130 0.00000 -0.00101 -0.00095 2.66370 R3 2.30663 0.00044 0.00000 -0.00003 -0.00003 2.30660 R4 2.79613 0.00519 0.00000 0.01168 0.01160 2.80773 R5 2.06149 0.00054 0.00000 0.00159 0.00159 2.06308 R6 2.66491 0.00348 0.00000 0.00282 0.00190 2.66680 R7 4.14520 -0.00163 0.00000 -0.01336 -0.01364 4.13156 R8 2.06728 0.00097 0.00000 -0.00091 -0.00091 2.06637 R9 2.79153 0.01078 0.00000 0.02669 0.02609 2.81761 R10 4.03179 -0.00142 0.00000 0.04053 0.03961 4.07139 R11 2.30647 0.00155 0.00000 -0.00005 -0.00005 2.30642 R12 4.73513 0.00001 0.00000 -0.06258 -0.06180 4.67333 R13 2.12937 -0.00070 0.00000 -0.00926 -0.00827 2.12110 R14 2.12824 -0.00022 0.00000 0.00031 0.00031 2.12855 R15 2.87470 0.00020 0.00000 0.00013 0.00019 2.87489 R16 2.82342 -0.00218 0.00000 -0.00592 -0.00656 2.81686 R17 2.12474 0.00011 0.00000 0.00001 0.00001 2.12476 R18 2.12739 -0.00005 0.00000 0.00029 0.00029 2.12768 R19 2.81612 0.00006 0.00000 -0.00145 -0.00115 2.81497 R20 2.08303 0.00018 0.00000 0.00020 0.00020 2.08323 R21 2.64022 -0.00091 0.00000 -0.00649 -0.00600 2.63421 R22 2.07814 -0.00015 0.00000 -0.00012 -0.00012 2.07802 R23 2.63822 -0.00100 0.00000 -0.00071 0.00010 2.63832 R24 2.07705 -0.00020 0.00000 0.00017 0.00017 2.07722 R25 2.64364 0.00018 0.00000 -0.00576 -0.00548 2.63815 R26 2.08220 0.00010 0.00000 0.00030 0.00030 2.08250 A1 1.88295 0.00006 0.00000 0.00039 0.00014 1.88309 A2 2.02839 -0.00111 0.00000 -0.00156 -0.00144 2.02695 A3 1.89473 0.00179 0.00000 0.00758 0.00727 1.90200 A4 2.35997 -0.00068 0.00000 -0.00586 -0.00573 2.35423 A5 2.11753 0.00059 0.00000 -0.00739 -0.00733 2.11020 A6 1.87751 -0.00074 0.00000 -0.00448 -0.00453 1.87298 A7 1.64891 0.00143 0.00000 0.03938 0.03974 1.68865 A8 2.20049 -0.00011 0.00000 0.00048 0.00037 2.20086 A9 1.61761 -0.00001 0.00000 -0.02654 -0.02481 1.59281 A10 1.84070 -0.00064 0.00000 0.01840 0.01553 1.85624 A11 2.18960 0.00019 0.00000 0.00754 0.00717 2.19677 A12 1.86025 -0.00102 0.00000 0.00005 0.00024 1.86049 A13 1.88343 0.00033 0.00000 0.00329 0.00150 1.88493 A14 2.07498 0.00092 0.00000 0.01337 0.01336 2.08835 A15 1.55748 -0.00020 0.00000 -0.00491 -0.00359 1.55389 A16 1.81999 -0.00013 0.00000 -0.03538 -0.03591 1.78409 A17 1.90655 -0.00007 0.00000 -0.00041 -0.00096 1.90559 A18 2.02857 -0.00107 0.00000 -0.00820 -0.00619 2.02238 A19 1.83788 0.00057 0.00000 -0.12591 -0.12556 1.71231 A20 2.34791 0.00114 0.00000 0.00884 0.00729 2.35521 A21 1.59648 -0.00244 0.00000 0.01015 0.00736 1.60384 A22 1.33118 0.00222 0.00000 0.09634 0.09817 1.42935 A23 1.85464 0.00006 0.00000 0.00238 0.00256 1.85721 A24 1.93331 -0.00063 0.00000 -0.00705 -0.00613 1.92718 A25 1.92544 0.00088 0.00000 0.00200 0.00107 1.92650 A26 1.90629 -0.00001 0.00000 -0.00336 -0.00320 1.90309 A27 1.87469 -0.00051 0.00000 -0.00451 -0.00402 1.87067 A28 1.96510 0.00020 0.00000 0.01011 0.00935 1.97444 A29 1.74656 0.00172 0.00000 0.05434 0.05191 1.79847 A30 1.91540 0.00003 0.00000 0.00331 0.00357 1.91897 A31 1.90588 0.00006 0.00000 -0.00097 -0.00074 1.90513 A32 1.98262 0.00024 0.00000 0.00195 0.00114 1.98377 A33 1.85513 -0.00013 0.00000 -0.00224 -0.00237 1.85276 A34 1.92109 -0.00006 0.00000 0.00048 0.00027 1.92136 A35 1.87899 -0.00015 0.00000 -0.00297 -0.00227 1.87672 A36 1.75013 0.00038 0.00000 -0.00455 -0.00627 1.74386 A37 1.70823 -0.00015 0.00000 -0.00319 -0.00232 1.70592 A38 1.56651 0.00035 0.00000 0.02239 0.02269 1.58920 A39 2.01965 -0.00008 0.00000 -0.00044 -0.00046 2.01918 A40 2.10518 -0.00078 0.00000 -0.00565 -0.00563 2.09955 A41 2.10390 0.00066 0.00000 0.00076 0.00083 2.10473 A42 2.10666 -0.00026 0.00000 -0.00045 -0.00028 2.10638 A43 2.05917 0.00017 0.00000 0.00322 0.00283 2.06200 A44 2.10264 0.00017 0.00000 -0.00095 -0.00085 2.10179 A45 2.10631 -0.00039 0.00000 -0.00436 -0.00417 2.10215 A46 2.05613 0.00056 0.00000 0.00436 0.00382 2.05995 A47 2.11021 -0.00019 0.00000 -0.00114 -0.00087 2.10934 A48 1.74199 0.00058 0.00000 0.00307 0.00123 1.74323 A49 1.66745 -0.00042 0.00000 -0.02208 -0.02200 1.64546 A50 1.70430 -0.00008 0.00000 -0.00399 -0.00281 1.70149 A51 2.06816 -0.00050 0.00000 0.00630 0.00659 2.07475 A52 2.02571 0.00019 0.00000 0.00277 0.00244 2.02814 A53 2.09822 0.00028 0.00000 0.00145 0.00143 2.09965 D1 -3.10112 -0.00044 0.00000 -0.03729 -0.03651 -3.13764 D2 0.02774 -0.00088 0.00000 -0.02679 -0.02679 0.00094 D3 -0.06172 0.00068 0.00000 0.04138 0.04097 -0.02075 D4 3.06393 0.00074 0.00000 0.05366 0.05263 3.11656 D5 1.63308 -0.00182 0.00000 0.00391 0.00196 1.63504 D6 2.74644 0.00024 0.00000 -0.02285 -0.02203 2.72440 D7 0.01791 0.00089 0.00000 0.00207 0.00221 0.02012 D8 -1.86318 0.00119 0.00000 -0.03078 -0.02794 -1.89113 D9 -0.41137 -0.00031 0.00000 -0.00939 -0.00963 -0.42100 D10 -3.13990 0.00034 0.00000 0.01553 0.01461 -3.12529 D11 1.26219 0.00064 0.00000 -0.01732 -0.01554 1.24665 D12 2.49768 0.00002 0.00000 0.06178 0.06239 2.56007 D13 -0.05381 -0.00036 0.00000 0.02268 0.02223 -0.03158 D14 -2.00007 0.00011 0.00000 0.06160 0.06235 -1.93772 D15 -0.20575 0.00051 0.00000 0.09070 0.09068 -0.11506 D16 -2.75724 0.00013 0.00000 0.05160 0.05052 -2.70672 D17 1.57968 0.00060 0.00000 0.09051 0.09065 1.67033 D18 -2.04129 0.00112 0.00000 0.11046 0.11062 -1.93068 D19 1.69040 0.00073 0.00000 0.07136 0.07046 1.76086 D20 -0.25586 0.00120 0.00000 0.11028 0.11058 -0.14528 D21 1.05728 -0.00094 0.00000 -0.08219 -0.08217 0.97511 D22 -1.00312 -0.00091 0.00000 -0.07968 -0.07948 -1.08260 D23 -3.11196 -0.00162 0.00000 -0.08375 -0.08384 3.08739 D24 -3.10154 -0.00020 0.00000 -0.08877 -0.08896 3.09269 D25 1.12125 -0.00017 0.00000 -0.08627 -0.08627 1.03498 D26 -0.98759 -0.00088 0.00000 -0.09034 -0.09063 -1.07822 D27 -0.85606 -0.00050 0.00000 -0.09348 -0.09407 -0.95013 D28 -2.91645 -0.00047 0.00000 -0.09097 -0.09139 -3.00784 D29 1.25789 -0.00118 0.00000 -0.09504 -0.09574 1.16215 D30 0.07268 -0.00012 0.00000 -0.03981 -0.03938 0.03330 D31 -3.04885 -0.00016 0.00000 -0.05500 -0.05401 -3.10285 D32 -1.79086 0.00018 0.00000 0.09085 0.09174 -1.69912 D33 -2.52477 -0.00025 0.00000 -0.07393 -0.07445 -2.59922 D34 0.63688 -0.00028 0.00000 -0.08911 -0.08907 0.54781 D35 1.89487 0.00006 0.00000 0.05673 0.05668 1.95155 D36 2.06258 -0.00023 0.00000 -0.05165 -0.05299 2.00958 D37 -1.05895 -0.00027 0.00000 -0.06684 -0.06762 -1.12657 D38 1.28551 -0.00102 0.00000 -0.09502 -0.09439 1.19111 D39 -0.81261 -0.00052 0.00000 -0.09655 -0.09594 -0.90855 D40 -2.93405 -0.00070 0.00000 -0.09245 -0.09231 -3.02635 D41 -2.77667 -0.00083 0.00000 -0.08810 -0.08776 -2.86442 D42 1.40840 -0.00033 0.00000 -0.08962 -0.08930 1.31910 D43 -0.71304 -0.00051 0.00000 -0.08553 -0.08567 -0.79870 D44 -0.68787 0.00005 0.00000 -0.08018 -0.07912 -0.76698 D45 -2.78599 0.00055 0.00000 -0.08170 -0.08066 -2.86665 D46 1.37576 0.00037 0.00000 -0.07761 -0.07703 1.29873 D47 -1.55507 0.00002 0.00000 -0.10286 -0.10557 -1.66064 D48 0.37194 -0.00072 0.00000 -0.11650 -0.11829 0.25365 D49 2.74053 0.00080 0.00000 -0.13107 -0.12770 2.61283 D50 -2.96221 -0.00004 0.00000 0.07302 0.07382 -2.88839 D51 1.25243 0.00027 0.00000 0.07944 0.07944 1.33186 D52 -0.93535 -0.00017 0.00000 0.07003 0.07104 -0.86431 D53 -0.20015 -0.00019 0.00000 0.07123 0.07202 -0.12813 D54 1.82689 -0.00030 0.00000 0.06985 0.07076 1.89765 D55 -2.35889 -0.00030 0.00000 0.06666 0.06809 -2.29080 D56 -2.23710 0.00011 0.00000 0.07445 0.07435 -2.16275 D57 -0.21006 0.00000 0.00000 0.07307 0.07309 -0.13697 D58 1.88734 0.00000 0.00000 0.06988 0.07042 1.95777 D59 1.96512 0.00064 0.00000 0.07598 0.07565 2.04077 D60 -2.29103 0.00053 0.00000 0.07460 0.07439 -2.21664 D61 -0.19362 0.00053 0.00000 0.07140 0.07172 -0.12190 D62 1.11823 -0.00013 0.00000 -0.03685 -0.03624 1.08198 D63 2.89579 -0.00043 0.00000 -0.05914 -0.05948 2.83631 D64 -0.68973 -0.00041 0.00000 -0.03475 -0.03440 -0.72413 D65 3.13252 0.00011 0.00000 -0.03550 -0.03489 3.09763 D66 -1.37310 -0.00019 0.00000 -0.05779 -0.05813 -1.43123 D67 1.32457 -0.00017 0.00000 -0.03339 -0.03304 1.29152 D68 -1.05139 -0.00012 0.00000 -0.03655 -0.03590 -1.08729 D69 0.72618 -0.00042 0.00000 -0.05884 -0.05914 0.66704 D70 -2.85935 -0.00040 0.00000 -0.03444 -0.03405 -2.89340 D71 1.23456 -0.00007 0.00000 -0.02346 -0.02396 1.21060 D72 3.04964 -0.00006 0.00000 -0.02974 -0.03015 3.01949 D73 -0.43864 -0.00054 0.00000 -0.04589 -0.04564 -0.48428 D74 -0.92108 -0.00023 0.00000 -0.02959 -0.02969 -0.95077 D75 0.89400 -0.00023 0.00000 -0.03587 -0.03588 0.85812 D76 -2.59428 -0.00070 0.00000 -0.05202 -0.05138 -2.64566 D77 -2.93607 0.00004 0.00000 -0.02553 -0.02577 -2.96184 D78 -1.12099 0.00005 0.00000 -0.03181 -0.03196 -1.15295 D79 1.67392 -0.00043 0.00000 -0.04796 -0.04745 1.62647 D80 1.77338 -0.00018 0.00000 -0.00084 0.00034 1.77373 D81 -1.18561 -0.00068 0.00000 -0.01194 -0.01034 -1.19595 D82 -2.73281 0.00038 0.00000 0.00670 0.00595 -2.72686 D83 0.59138 -0.00011 0.00000 -0.00440 -0.00474 0.58665 D84 0.04539 -0.00028 0.00000 -0.01055 -0.01065 0.03474 D85 -2.91360 -0.00078 0.00000 -0.02165 -0.02133 -2.93494 D86 2.94262 0.00013 0.00000 0.01409 0.01367 2.95629 D87 -0.04492 0.00030 0.00000 0.02236 0.02230 -0.02262 D88 -0.01682 -0.00032 0.00000 0.00296 0.00296 -0.01386 D89 -3.00435 -0.00015 0.00000 0.01123 0.01159 -2.99276 D90 1.19550 -0.00007 0.00000 0.00067 -0.00104 1.19445 D91 -0.62529 -0.00038 0.00000 0.00852 0.00892 -0.61637 D92 2.97914 -0.00036 0.00000 -0.01733 -0.01756 2.96158 D93 -1.79168 0.00012 0.00000 0.00926 0.00793 -1.78375 D94 2.67072 -0.00020 0.00000 0.01710 0.01789 2.68861 D95 -0.00804 -0.00017 0.00000 -0.00874 -0.00859 -0.01662 Item Value Threshold Converged? Maximum Force 0.010777 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.307110 0.001800 NO RMS Displacement 0.064038 0.001200 NO Predicted change in Energy=-1.757898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.564341 -1.151819 1.175492 2 6 0 -2.837375 0.188201 0.830899 3 8 0 -3.494574 0.827393 1.636747 4 6 0 -2.218161 0.483968 -0.486926 5 1 0 -2.601249 1.287651 -1.118766 6 6 0 -1.597091 -0.701491 -0.934671 7 1 0 -1.505558 -1.022956 -1.975809 8 6 0 -1.798967 -1.718858 0.136471 9 8 0 -1.455811 -2.878704 0.299663 10 6 0 0.744560 -0.322699 0.594704 11 1 0 0.445400 -1.288691 1.081771 12 1 0 1.851626 -0.208368 0.768101 13 6 0 0.017429 0.845966 1.242734 14 1 0 -0.751423 0.464280 1.968954 15 1 0 0.751007 1.446607 1.850017 16 6 0 -0.618467 1.771359 0.263835 17 1 0 -1.254225 2.561310 0.696356 18 6 0 -0.091306 1.908179 -1.019333 19 1 0 -0.274300 2.819426 -1.607000 20 6 0 0.490700 0.787677 -1.615110 21 1 0 0.760071 0.800209 -2.680738 22 6 0 0.535171 -0.397837 -0.879219 23 1 0 0.827503 -1.342976 -1.364695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410300 0.000000 3 O 2.235032 1.220601 0.000000 4 C 2.357811 1.485789 2.501431 0.000000 5 H 3.349028 2.250720 2.933039 1.091734 0.000000 6 C 2.364562 2.333901 3.542614 1.411211 2.235825 7 H 3.326909 3.334404 4.520015 2.235038 2.697030 8 C 1.409572 2.279780 3.407242 2.327400 3.355350 9 O 2.231154 3.405413 4.436159 3.536590 4.547800 10 C 3.460286 3.625889 4.514291 3.255511 4.089456 11 H 3.014309 3.608429 4.506573 3.563382 4.556531 12 H 4.533964 4.706160 5.514453 4.314810 5.062256 13 C 3.265149 2.958407 3.534084 2.849671 3.553764 14 H 2.555001 2.392193 2.786950 2.860604 3.692399 15 H 4.265950 3.936836 4.295796 3.899222 4.480688 16 C 3.628017 2.784152 3.323845 2.186329 2.465154 17 H 3.966523 2.855892 2.984957 2.577728 2.594485 18 C 4.505191 3.731298 4.450291 2.614449 2.587423 19 H 5.362586 4.408633 4.986005 3.238444 2.828321 20 C 4.569723 4.173538 5.143788 2.950078 3.171196 21 H 5.452764 5.064363 6.061635 3.712504 3.738427 22 C 3.794377 3.826488 4.906130 2.917586 3.568667 23 H 4.241897 4.538333 5.692056 3.658452 4.328628 6 7 8 9 10 6 C 0.000000 7 H 1.093475 0.000000 8 C 1.491018 2.243233 0.000000 9 O 2.506750 2.936673 1.220505 0.000000 10 C 2.822376 3.487253 2.937477 3.385535 0.000000 11 H 2.929609 3.636709 2.473018 2.598931 1.122440 12 H 3.877660 4.411721 4.000920 4.276596 1.126380 13 C 3.121280 4.021365 3.331881 4.114971 1.521328 14 H 3.241175 4.282727 3.036682 3.802400 2.178501 15 H 4.228756 5.082104 4.411210 5.097251 2.169399 16 C 2.917038 3.689327 3.686653 4.724988 2.520396 17 H 3.663834 4.477790 4.350868 5.458183 3.510411 18 C 3.014123 3.392125 4.172216 5.149357 2.877604 19 H 3.820819 4.051656 5.095127 6.123726 3.969701 20 C 2.653204 2.719107 3.820122 4.571391 2.486093 21 H 3.295462 2.992312 4.564104 5.227555 3.462613 22 C 2.154489 2.399554 2.867913 3.392414 1.490617 23 H 2.544618 2.432909 3.048464 3.215909 2.210676 11 12 13 14 15 11 H 0.000000 12 H 1.800821 0.000000 13 C 2.183078 2.168220 0.000000 14 H 2.300519 2.944549 1.124372 0.000000 15 H 2.857526 2.262929 1.125922 1.799002 0.000000 16 C 3.341367 3.205458 1.489617 2.152571 2.120589 17 H 4.226083 4.162040 2.204096 2.503967 2.567967 18 C 3.862987 3.383736 2.501413 3.383853 3.025840 19 H 4.962265 4.396385 3.478596 4.308341 3.858348 20 C 3.403898 2.919575 2.897353 3.806963 3.536814 21 H 4.314974 3.755424 3.993400 4.900725 4.576643 22 C 2.155728 2.117219 2.513521 3.242015 3.301104 23 H 2.476720 2.623924 3.499482 4.107603 4.256994 16 17 18 19 20 16 C 0.000000 17 H 1.102400 0.000000 18 C 1.393965 2.173143 0.000000 19 H 2.171846 2.516411 1.099641 0.000000 20 C 2.393389 3.396088 1.396139 2.171012 0.000000 21 H 3.393230 4.308554 2.170877 2.509995 1.099219 22 C 2.709772 3.800122 2.393703 3.396423 1.396050 23 H 3.800266 4.881083 3.396100 4.312571 2.171596 21 22 23 21 H 0.000000 22 C 2.175170 0.000000 23 H 2.515901 1.102013 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.086962 -0.090903 0.252020 2 6 0 -1.490725 1.095886 -0.222298 3 8 0 -2.009087 2.139950 0.139777 4 6 0 -0.327825 0.743987 -1.077518 5 1 0 0.037052 1.435020 -1.839897 6 6 0 -0.254957 -0.664418 -1.128556 7 1 0 0.084754 -1.257848 -1.981858 8 6 0 -1.354091 -1.179438 -0.262651 9 8 0 -1.732793 -2.287224 0.082350 10 6 0 1.094333 -0.911567 1.338048 11 1 0 0.186736 -1.495985 1.645612 12 1 0 1.926557 -1.230303 2.026918 13 6 0 0.849515 0.579779 1.512372 14 1 0 -0.226754 0.763001 1.781237 15 1 0 1.457975 0.954869 2.382306 16 6 0 1.224134 1.390485 0.320158 17 1 0 0.950544 2.457550 0.362673 18 6 0 2.223658 0.948320 -0.545047 19 1 0 2.776679 1.660609 -1.174351 20 6 0 2.359753 -0.426532 -0.746205 21 1 0 3.010928 -0.810942 -1.544004 22 6 0 1.503954 -1.279661 -0.047108 23 1 0 1.459778 -2.351594 -0.298980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217337 0.8832663 0.6770040 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7748865425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999352 0.026966 -0.000564 0.023821 Ang= 4.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497258769961E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000584526 0.000755814 -0.000065266 2 6 -0.000364077 -0.000605997 -0.000051062 3 8 -0.000161835 -0.000091474 -0.000028605 4 6 0.001545413 -0.000046700 0.001226997 5 1 -0.000348653 -0.000041174 0.000141029 6 6 -0.000969665 -0.000254485 0.000068779 7 1 0.000637492 0.000697011 -0.000061096 8 6 0.000125160 0.000015239 0.000047072 9 8 -0.000306396 -0.000381384 -0.000679954 10 6 0.000163054 0.000276705 -0.001051493 11 1 -0.000793171 -0.000255001 0.000325087 12 1 0.000084885 -0.000314375 0.000038804 13 6 0.000012861 0.000406554 0.000573115 14 1 0.000207787 0.000110690 0.000353556 15 1 0.000127696 0.000112355 -0.000167282 16 6 -0.001220150 -0.000323350 -0.000700831 17 1 -0.000017555 0.000130220 -0.000196607 18 6 0.000343208 0.000156064 -0.000134957 19 1 -0.000024774 -0.000005287 -0.000011056 20 6 0.000035378 -0.000342478 -0.000236061 21 1 -0.000011202 -0.000029001 -0.000048958 22 6 0.000249886 0.000163415 0.000286691 23 1 0.000100133 -0.000133360 0.000372097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545413 RMS 0.000446950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578509 RMS 0.000184955 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07175 0.00177 0.00408 0.00669 0.01170 Eigenvalues --- 0.01381 0.01569 0.01783 0.01895 0.02208 Eigenvalues --- 0.02453 0.02711 0.02889 0.03264 0.03452 Eigenvalues --- 0.03732 0.03893 0.03995 0.04628 0.04767 Eigenvalues --- 0.04877 0.04982 0.05276 0.05828 0.06799 Eigenvalues --- 0.07404 0.08135 0.08582 0.09305 0.10058 Eigenvalues --- 0.10479 0.10844 0.11015 0.11816 0.13120 Eigenvalues --- 0.14638 0.15417 0.16406 0.19272 0.22062 Eigenvalues --- 0.26025 0.30423 0.31521 0.32062 0.32711 Eigenvalues --- 0.33426 0.33928 0.34475 0.34777 0.34839 Eigenvalues --- 0.35601 0.36503 0.36808 0.37243 0.39881 Eigenvalues --- 0.42496 0.44585 0.48953 0.51328 0.55737 Eigenvalues --- 0.65181 1.17749 1.187361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.57967 0.42601 -0.17241 0.16111 -0.14793 D91 D9 R6 D12 D69 1 0.13855 0.13747 -0.13728 0.13714 -0.13608 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01115 0.01557 -0.00054 -0.07175 2 R2 -0.00257 0.01257 -0.00154 0.00177 3 R3 0.00047 0.00007 0.00006 0.00408 4 R4 0.00324 -0.01329 0.00030 0.00669 5 R5 0.01372 -0.02586 -0.00006 0.01170 6 R6 0.06941 -0.13728 0.00012 0.01381 7 R7 -0.28978 0.57967 -0.00037 0.01569 8 R8 0.01325 -0.01315 0.00003 0.01783 9 R9 0.00521 0.00499 -0.00001 0.01895 10 R10 -0.24678 0.42601 -0.00002 0.02208 11 R11 0.00048 0.00073 0.00009 0.02453 12 R12 0.33871 0.05885 -0.00008 0.02711 13 R13 0.01061 -0.00950 0.00003 0.02889 14 R14 -0.00277 0.00223 0.00018 0.03264 15 R15 0.01033 0.00498 -0.00012 0.03452 16 R16 0.01810 -0.01637 -0.00001 0.03732 17 R17 -0.00153 -0.00180 -0.00001 0.03893 18 R18 -0.00315 0.00578 -0.00008 0.03995 19 R19 0.03279 -0.04963 -0.00012 0.04628 20 R20 0.00766 -0.00554 0.00005 0.04767 21 R21 0.06016 -0.13396 -0.00006 0.04877 22 R22 -0.00304 0.00232 -0.00001 0.04982 23 R23 -0.03502 0.10586 -0.00017 0.05276 24 R24 -0.00292 0.00082 0.00024 0.05828 25 R25 0.05986 -0.11781 -0.00009 0.06799 26 R26 0.00777 -0.00164 -0.00013 0.07404 27 A1 0.00993 -0.01479 -0.00001 0.08135 28 A2 0.00004 0.00360 0.00014 0.08582 29 A3 0.00336 -0.01118 -0.00023 0.09305 30 A4 -0.00340 0.00765 -0.00024 0.10058 31 A5 -0.03035 0.00895 0.00060 0.10479 32 A6 -0.00323 0.02071 -0.00007 0.10844 33 A7 0.07365 -0.06236 -0.00007 0.11015 34 A8 -0.05710 0.04045 -0.00011 0.11816 35 A9 0.10880 -0.06772 0.00025 0.13120 36 A10 0.00578 -0.01912 -0.00002 0.14638 37 A11 -0.05780 0.02395 0.00010 0.15417 38 A12 -0.02170 0.03152 0.00002 0.16406 39 A13 0.00256 0.00129 0.00033 0.19272 40 A14 -0.02322 0.00560 -0.00029 0.22062 41 A15 0.10984 -0.06116 -0.00029 0.26025 42 A16 0.07087 -0.05203 -0.00001 0.30423 43 A17 0.01178 -0.02585 -0.00020 0.31521 44 A18 -0.00537 0.00943 -0.00016 0.32062 45 A19 0.04983 -0.01945 -0.00001 0.32711 46 A20 -0.00641 0.01645 -0.00051 0.33426 47 A21 -0.07614 0.03510 -0.00036 0.33928 48 A22 0.03478 -0.01024 0.00017 0.34475 49 A23 -0.00484 -0.00169 0.00006 0.34777 50 A24 0.03428 -0.00610 -0.00019 0.34839 51 A25 -0.01726 0.02175 -0.00037 0.35601 52 A26 0.00006 -0.02473 -0.00017 0.36503 53 A27 0.01539 -0.02170 0.00033 0.36808 54 A28 -0.02683 0.02934 0.00060 0.37243 55 A29 -0.08473 0.04402 -0.00001 0.39881 56 A30 0.00720 0.00968 0.00077 0.42496 57 A31 -0.00084 -0.01165 0.00017 0.44585 58 A32 -0.01279 0.01596 -0.00030 0.48953 59 A33 0.00591 -0.00239 0.00021 0.51328 60 A34 -0.00506 0.01767 -0.00019 0.55737 61 A35 0.00685 -0.03180 0.00005 0.65181 62 A36 0.05682 -0.07869 0.00014 1.17749 63 A37 0.02651 -0.01806 0.00010 1.18736 64 A38 0.08578 -0.08251 0.000001000.00000 65 A39 -0.00092 0.02062 0.000001000.00000 66 A40 -0.04728 0.04546 0.000001000.00000 67 A41 -0.01455 -0.00019 0.000001000.00000 68 A42 -0.00654 0.01632 0.000001000.00000 69 A43 -0.01929 0.02889 0.000001000.00000 70 A44 0.02996 -0.04085 0.000001000.00000 71 A45 0.02958 -0.03469 0.000001000.00000 72 A46 -0.01883 0.01869 0.000001000.00000 73 A47 -0.00648 0.01886 0.000001000.00000 74 A48 0.07396 -0.05450 0.000001000.00000 75 A49 0.06824 -0.05304 0.000001000.00000 76 A50 0.03363 -0.02424 0.000001000.00000 77 A51 -0.04859 0.02699 0.000001000.00000 78 A52 -0.00864 0.01289 0.000001000.00000 79 A53 -0.01740 0.01602 0.000001000.00000 80 D1 -0.00040 0.02473 0.000001000.00000 81 D2 0.00039 0.04521 0.000001000.00000 82 D3 0.00140 -0.02866 0.000001000.00000 83 D4 0.00167 -0.02221 0.000001000.00000 84 D5 -0.06024 -0.00250 0.000001000.00000 85 D6 -0.20364 0.11154 0.000001000.00000 86 D7 -0.00273 -0.04380 0.000001000.00000 87 D8 -0.03561 -0.00493 0.000001000.00000 88 D9 -0.20263 0.13747 0.000001000.00000 89 D10 -0.00171 -0.01787 0.000001000.00000 90 D11 -0.03460 0.02101 0.000001000.00000 91 D12 -0.18748 0.13714 0.000001000.00000 92 D13 0.00396 0.02431 0.000001000.00000 93 D14 -0.06789 0.06871 0.000001000.00000 94 D15 0.01710 -0.01803 0.000001000.00000 95 D16 0.20853 -0.13086 0.000001000.00000 96 D17 0.13668 -0.08645 0.000001000.00000 97 D18 -0.10461 0.06815 0.000001000.00000 98 D19 0.08683 -0.04468 0.000001000.00000 99 D20 0.01497 -0.00027 0.000001000.00000 100 D21 0.01802 -0.00966 0.000001000.00000 101 D22 -0.00217 -0.00693 0.000001000.00000 102 D23 -0.00471 0.00914 0.000001000.00000 103 D24 0.01106 -0.01700 0.000001000.00000 104 D25 -0.00913 -0.01428 0.000001000.00000 105 D26 -0.01167 0.00179 0.000001000.00000 106 D27 -0.00616 -0.00505 0.000001000.00000 107 D28 -0.02635 -0.00233 0.000001000.00000 108 D29 -0.02889 0.01374 0.000001000.00000 109 D30 -0.00370 0.00208 0.000001000.00000 110 D31 -0.00405 -0.00605 0.000001000.00000 111 D32 -0.03047 0.01252 0.000001000.00000 112 D33 0.18654 -0.10854 0.000001000.00000 113 D34 0.18619 -0.11667 0.000001000.00000 114 D35 0.15977 -0.09809 0.000001000.00000 115 D36 0.02081 -0.00675 0.000001000.00000 116 D37 0.02046 -0.01488 0.000001000.00000 117 D38 -0.02789 0.01375 0.000001000.00000 118 D39 -0.00841 0.00917 0.000001000.00000 119 D40 -0.00986 0.00743 0.000001000.00000 120 D41 -0.04588 0.01552 0.000001000.00000 121 D42 -0.02639 0.01094 0.000001000.00000 122 D43 -0.02785 0.00920 0.000001000.00000 123 D44 -0.03579 0.00103 0.000001000.00000 124 D45 -0.01630 -0.00355 0.000001000.00000 125 D46 -0.01776 -0.00529 0.000001000.00000 126 D47 0.03167 -0.01083 0.000001000.00000 127 D48 0.03548 -0.03299 0.000001000.00000 128 D49 0.03848 -0.02123 0.000001000.00000 129 D50 0.00563 -0.01917 0.000001000.00000 130 D51 -0.00993 0.01458 0.000001000.00000 131 D52 0.01235 -0.03470 0.000001000.00000 132 D53 -0.02289 -0.01687 0.000001000.00000 133 D54 -0.01219 -0.02098 0.000001000.00000 134 D55 -0.01244 -0.05925 0.000001000.00000 135 D56 -0.03668 0.00323 0.000001000.00000 136 D57 -0.02598 -0.00088 0.000001000.00000 137 D58 -0.02622 -0.03915 0.000001000.00000 138 D59 -0.03909 0.02881 0.000001000.00000 139 D60 -0.02839 0.02470 0.000001000.00000 140 D61 -0.02864 -0.01357 0.000001000.00000 141 D62 0.07158 -0.01848 0.000001000.00000 142 D63 0.18211 -0.10562 0.000001000.00000 143 D64 -0.00516 0.03551 0.000001000.00000 144 D65 0.06547 -0.02131 0.000001000.00000 145 D66 0.17600 -0.10845 0.000001000.00000 146 D67 -0.01127 0.03268 0.000001000.00000 147 D68 0.05965 -0.04894 0.000001000.00000 148 D69 0.17018 -0.13608 0.000001000.00000 149 D70 -0.01709 0.00505 0.000001000.00000 150 D71 -0.00444 0.02664 0.000001000.00000 151 D72 0.05627 -0.03029 0.000001000.00000 152 D73 -0.12898 0.16111 0.000001000.00000 153 D74 -0.00062 -0.01145 0.000001000.00000 154 D75 0.06009 -0.06838 0.000001000.00000 155 D76 -0.12516 0.12302 0.000001000.00000 156 D77 -0.00878 -0.00024 0.000001000.00000 157 D78 0.05193 -0.05717 0.000001000.00000 158 D79 -0.13332 0.13423 0.000001000.00000 159 D80 0.07735 -0.01301 0.000001000.00000 160 D81 0.04733 -0.03750 0.000001000.00000 161 D82 0.18844 -0.14793 0.000001000.00000 162 D83 0.15842 -0.17241 0.000001000.00000 163 D84 -0.00358 0.05784 0.000001000.00000 164 D85 -0.03360 0.03336 0.000001000.00000 165 D86 0.01506 0.04462 0.000001000.00000 166 D87 -0.01353 0.02310 0.000001000.00000 167 D88 -0.01115 0.01437 0.000001000.00000 168 D89 -0.03975 -0.00715 0.000001000.00000 169 D90 -0.04009 0.04989 0.000001000.00000 170 D91 -0.15569 0.13855 0.000001000.00000 171 D92 0.03772 -0.00788 0.000001000.00000 172 D93 -0.07232 0.03350 0.000001000.00000 173 D94 -0.18791 0.12216 0.000001000.00000 174 D95 0.00549 -0.02427 0.000001000.00000 RFO step: Lambda0=4.004128912D-06 Lambda=-9.18723548D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05507966 RMS(Int)= 0.00149094 Iteration 2 RMS(Cart)= 0.00183672 RMS(Int)= 0.00060383 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00060383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66508 -0.00048 0.00000 -0.00280 -0.00297 2.66211 R2 2.66370 -0.00011 0.00000 -0.00020 -0.00021 2.66350 R3 2.30660 0.00002 0.00000 -0.00031 -0.00031 2.30629 R4 2.80773 0.00004 0.00000 0.00387 0.00377 2.81150 R5 2.06308 0.00001 0.00000 0.00203 0.00203 2.06511 R6 2.66680 -0.00022 0.00000 -0.00573 -0.00625 2.66055 R7 4.13156 -0.00058 0.00000 -0.03575 -0.03583 4.09574 R8 2.06637 -0.00009 0.00000 -0.00204 -0.00204 2.06433 R9 2.81761 -0.00036 0.00000 -0.00997 -0.01039 2.80722 R10 4.07139 -0.00010 0.00000 0.04901 0.04818 4.11958 R11 2.30642 0.00019 0.00000 0.00021 0.00021 2.30663 R12 4.67333 -0.00012 0.00000 -0.06117 -0.06060 4.61273 R13 2.12110 0.00056 0.00000 0.00306 0.00385 2.12496 R14 2.12855 0.00006 0.00000 0.00063 0.00063 2.12918 R15 2.87489 0.00053 0.00000 0.00282 0.00277 2.87766 R16 2.81686 -0.00044 0.00000 -0.00273 -0.00322 2.81364 R17 2.12476 0.00005 0.00000 -0.00052 -0.00052 2.12424 R18 2.12768 0.00005 0.00000 0.00022 0.00022 2.12790 R19 2.81497 0.00034 0.00000 0.00206 0.00235 2.81731 R20 2.08323 0.00003 0.00000 0.00007 0.00007 2.08331 R21 2.63421 0.00029 0.00000 0.00079 0.00117 2.63539 R22 2.07802 0.00001 0.00000 -0.00024 -0.00024 2.07778 R23 2.63832 0.00012 0.00000 0.00316 0.00383 2.64215 R24 2.07722 0.00004 0.00000 0.00060 0.00060 2.07782 R25 2.63815 -0.00007 0.00000 -0.00616 -0.00591 2.63224 R26 2.08250 -0.00002 0.00000 0.00011 0.00011 2.08261 A1 1.88309 0.00017 0.00000 0.00131 0.00114 1.88423 A2 2.02695 -0.00001 0.00000 0.00055 0.00068 2.02763 A3 1.90200 -0.00012 0.00000 -0.00092 -0.00118 1.90082 A4 2.35423 0.00013 0.00000 0.00038 0.00051 2.35474 A5 2.11020 -0.00004 0.00000 -0.00758 -0.00774 2.10246 A6 1.87298 -0.00002 0.00000 -0.00449 -0.00442 1.86856 A7 1.68865 0.00040 0.00000 0.03407 0.03417 1.72282 A8 2.20086 -0.00007 0.00000 -0.00251 -0.00278 2.19808 A9 1.59281 -0.00026 0.00000 -0.01619 -0.01487 1.57794 A10 1.85624 0.00017 0.00000 0.01712 0.01518 1.87142 A11 2.19677 -0.00003 0.00000 0.00208 0.00154 2.19831 A12 1.86049 0.00005 0.00000 0.00733 0.00733 1.86783 A13 1.88493 0.00003 0.00000 -0.00540 -0.00651 1.87842 A14 2.08835 0.00001 0.00000 0.01422 0.01405 2.10239 A15 1.55389 -0.00017 0.00000 -0.00699 -0.00605 1.54784 A16 1.78409 0.00012 0.00000 -0.03181 -0.03217 1.75192 A17 1.90559 -0.00008 0.00000 -0.00245 -0.00267 1.90292 A18 2.02238 0.00034 0.00000 0.00516 0.00628 2.02866 A19 1.71231 -0.00007 0.00000 -0.10670 -0.10651 1.60580 A20 2.35521 -0.00026 0.00000 -0.00268 -0.00361 2.35160 A21 1.60384 -0.00007 0.00000 0.01325 0.01132 1.61517 A22 1.42935 0.00021 0.00000 0.07270 0.07443 1.50378 A23 1.85721 0.00005 0.00000 -0.00258 -0.00246 1.85474 A24 1.92718 -0.00001 0.00000 0.00087 0.00153 1.92871 A25 1.92650 -0.00010 0.00000 -0.00280 -0.00338 1.92312 A26 1.90309 0.00004 0.00000 -0.00110 -0.00087 1.90222 A27 1.87067 -0.00012 0.00000 -0.00151 -0.00125 1.86942 A28 1.97444 0.00014 0.00000 0.00650 0.00584 1.98029 A29 1.79847 -0.00002 0.00000 0.03811 0.03626 1.83473 A30 1.91897 0.00005 0.00000 0.00067 0.00091 1.91988 A31 1.90513 0.00009 0.00000 -0.00120 -0.00091 1.90422 A32 1.98377 -0.00023 0.00000 -0.00094 -0.00181 1.98196 A33 1.85276 -0.00008 0.00000 0.00057 0.00043 1.85320 A34 1.92136 0.00006 0.00000 0.00232 0.00236 1.92371 A35 1.87672 0.00011 0.00000 -0.00141 -0.00092 1.87580 A36 1.74386 -0.00004 0.00000 -0.00028 -0.00122 1.74264 A37 1.70592 0.00005 0.00000 -0.00309 -0.00250 1.70341 A38 1.58920 0.00007 0.00000 0.02453 0.02464 1.61384 A39 2.01918 0.00002 0.00000 0.00126 0.00121 2.02039 A40 2.09955 -0.00005 0.00000 -0.00733 -0.00749 2.09205 A41 2.10473 0.00000 0.00000 -0.00197 -0.00191 2.10282 A42 2.10638 0.00002 0.00000 0.00103 0.00116 2.10754 A43 2.06200 -0.00005 0.00000 0.00049 0.00022 2.06222 A44 2.10179 0.00002 0.00000 -0.00183 -0.00173 2.10006 A45 2.10215 -0.00001 0.00000 -0.00180 -0.00165 2.10049 A46 2.05995 0.00005 0.00000 0.00158 0.00118 2.06112 A47 2.10934 -0.00005 0.00000 -0.00031 -0.00010 2.10924 A48 1.74323 -0.00002 0.00000 -0.00603 -0.00712 1.73611 A49 1.64546 -0.00008 0.00000 -0.02046 -0.02033 1.62513 A50 1.70149 0.00006 0.00000 -0.00115 -0.00042 1.70106 A51 2.07475 0.00013 0.00000 0.01107 0.01109 2.08584 A52 2.02814 -0.00006 0.00000 -0.00531 -0.00567 2.02247 A53 2.09965 -0.00005 0.00000 0.00618 0.00622 2.10587 D1 -3.13764 -0.00027 0.00000 -0.02871 -0.02803 3.11752 D2 0.00094 -0.00026 0.00000 -0.02516 -0.02510 -0.02415 D3 -0.02075 0.00022 0.00000 0.03246 0.03215 0.01140 D4 3.11656 0.00034 0.00000 0.03874 0.03802 -3.12860 D5 1.63504 0.00010 0.00000 0.00770 0.00621 1.64126 D6 2.72440 -0.00006 0.00000 -0.02260 -0.02192 2.70249 D7 0.02012 0.00020 0.00000 0.00787 0.00809 0.02821 D8 -1.89113 -0.00012 0.00000 -0.02214 -0.02013 -1.91125 D9 -0.42100 -0.00004 0.00000 -0.01810 -0.01821 -0.43921 D10 -3.12529 0.00022 0.00000 0.01237 0.01180 -3.11349 D11 1.24665 -0.00011 0.00000 -0.01764 -0.01642 1.23023 D12 2.56007 -0.00001 0.00000 0.05923 0.05963 2.61970 D13 -0.03158 -0.00007 0.00000 0.01144 0.01111 -0.02047 D14 -1.93772 -0.00023 0.00000 0.04660 0.04709 -1.89062 D15 -0.11506 0.00026 0.00000 0.09341 0.09339 -0.02168 D16 -2.70672 0.00021 0.00000 0.04562 0.04487 -2.66185 D17 1.67033 0.00004 0.00000 0.08078 0.08085 1.75118 D18 -1.93068 0.00050 0.00000 0.10203 0.10203 -1.82864 D19 1.76086 0.00044 0.00000 0.05424 0.05352 1.81437 D20 -0.14528 0.00027 0.00000 0.08939 0.08950 -0.05578 D21 0.97511 -0.00009 0.00000 -0.06498 -0.06492 0.91019 D22 -1.08260 -0.00011 0.00000 -0.06539 -0.06521 -1.14781 D23 3.08739 -0.00013 0.00000 -0.06724 -0.06731 3.02008 D24 3.09269 -0.00012 0.00000 -0.07177 -0.07187 3.02082 D25 1.03498 -0.00015 0.00000 -0.07218 -0.07216 0.96282 D26 -1.07822 -0.00016 0.00000 -0.07404 -0.07426 -1.15248 D27 -0.95013 -0.00025 0.00000 -0.07635 -0.07686 -1.02699 D28 -3.00784 -0.00028 0.00000 -0.07676 -0.07715 -3.08499 D29 1.16215 -0.00029 0.00000 -0.07862 -0.07925 1.08290 D30 0.03330 -0.00009 0.00000 -0.02734 -0.02695 0.00635 D31 -3.10285 -0.00025 0.00000 -0.03536 -0.03440 -3.13725 D32 -1.69912 0.00001 0.00000 0.08152 0.08228 -1.61684 D33 -2.59922 -0.00013 0.00000 -0.06717 -0.06770 -2.66692 D34 0.54781 -0.00028 0.00000 -0.07519 -0.07515 0.47266 D35 1.95155 -0.00002 0.00000 0.04168 0.04153 1.99307 D36 2.00958 0.00000 0.00000 -0.04392 -0.04482 1.96476 D37 -1.12657 -0.00015 0.00000 -0.05193 -0.05227 -1.17884 D38 1.19111 -0.00018 0.00000 -0.07448 -0.07382 1.11729 D39 -0.90855 -0.00028 0.00000 -0.07975 -0.07920 -0.98775 D40 -3.02635 -0.00023 0.00000 -0.08180 -0.08155 -3.10791 D41 -2.86442 -0.00027 0.00000 -0.07626 -0.07597 -2.94039 D42 1.31910 -0.00038 0.00000 -0.08153 -0.08135 1.23775 D43 -0.79870 -0.00032 0.00000 -0.08358 -0.08370 -0.88240 D44 -0.76698 -0.00029 0.00000 -0.06670 -0.06595 -0.83293 D45 -2.86665 -0.00040 0.00000 -0.07197 -0.07133 -2.93797 D46 1.29873 -0.00034 0.00000 -0.07401 -0.07368 1.22505 D47 -1.66064 -0.00008 0.00000 -0.08998 -0.09166 -1.75230 D48 0.25365 -0.00018 0.00000 -0.09949 -0.10083 0.15282 D49 2.61283 -0.00045 0.00000 -0.11145 -0.10941 2.50343 D50 -2.88839 0.00020 0.00000 0.06186 0.06195 -2.82644 D51 1.33186 0.00013 0.00000 0.06420 0.06360 1.39546 D52 -0.86431 0.00003 0.00000 0.05721 0.05740 -0.80691 D53 -0.12813 0.00022 0.00000 0.07435 0.07483 -0.05330 D54 1.89765 0.00020 0.00000 0.07473 0.07534 1.97299 D55 -2.29080 0.00026 0.00000 0.07147 0.07235 -2.21845 D56 -2.16275 0.00014 0.00000 0.07762 0.07744 -2.08530 D57 -0.13697 0.00012 0.00000 0.07800 0.07796 -0.05902 D58 1.95777 0.00018 0.00000 0.07474 0.07497 2.03273 D59 2.04077 0.00018 0.00000 0.07615 0.07591 2.11668 D60 -2.21664 0.00016 0.00000 0.07653 0.07642 -2.14022 D61 -0.12190 0.00022 0.00000 0.07327 0.07343 -0.04847 D62 1.08198 0.00000 0.00000 -0.02996 -0.02964 1.05234 D63 2.83631 -0.00007 0.00000 -0.05450 -0.05481 2.78150 D64 -0.72413 -0.00004 0.00000 -0.02376 -0.02364 -0.74776 D65 3.09763 -0.00007 0.00000 -0.03532 -0.03499 3.06263 D66 -1.43123 -0.00014 0.00000 -0.05986 -0.06017 -1.49140 D67 1.29152 -0.00011 0.00000 -0.02912 -0.02900 1.26253 D68 -1.08729 -0.00001 0.00000 -0.03377 -0.03337 -1.12066 D69 0.66704 -0.00009 0.00000 -0.05830 -0.05855 0.60849 D70 -2.89340 -0.00005 0.00000 -0.02756 -0.02738 -2.92077 D71 1.21060 -0.00014 0.00000 -0.02628 -0.02671 1.18389 D72 3.01949 -0.00009 0.00000 -0.02961 -0.02988 2.98961 D73 -0.48428 -0.00018 0.00000 -0.05334 -0.05322 -0.53750 D74 -0.95077 -0.00008 0.00000 -0.02827 -0.02840 -0.97917 D75 0.85812 -0.00004 0.00000 -0.03160 -0.03157 0.82654 D76 -2.64566 -0.00013 0.00000 -0.05533 -0.05491 -2.70056 D77 -2.96184 -0.00008 0.00000 -0.02937 -0.02963 -2.99147 D78 -1.15295 -0.00004 0.00000 -0.03270 -0.03281 -1.18576 D79 1.62647 -0.00012 0.00000 -0.05643 -0.05614 1.57032 D80 1.77373 0.00003 0.00000 -0.00454 -0.00383 1.76990 D81 -1.19595 0.00006 0.00000 -0.00233 -0.00134 -1.19730 D82 -2.72686 0.00002 0.00000 0.00883 0.00834 -2.71852 D83 0.58665 0.00005 0.00000 0.01104 0.01082 0.59747 D84 0.03474 -0.00007 0.00000 -0.01548 -0.01553 0.01920 D85 -2.93494 -0.00004 0.00000 -0.01328 -0.01305 -2.94799 D86 2.95629 -0.00005 0.00000 0.00317 0.00286 2.95915 D87 -0.02262 0.00002 0.00000 0.00683 0.00679 -0.01583 D88 -0.01386 -0.00002 0.00000 0.00507 0.00504 -0.00882 D89 -2.99276 0.00005 0.00000 0.00874 0.00896 -2.98380 D90 1.19445 -0.00009 0.00000 -0.00060 -0.00173 1.19273 D91 -0.61637 -0.00005 0.00000 0.01604 0.01633 -0.60004 D92 2.96158 -0.00008 0.00000 -0.01326 -0.01355 2.94803 D93 -1.78375 -0.00003 0.00000 0.00322 0.00237 -1.78138 D94 2.68861 0.00002 0.00000 0.01986 0.02042 2.70904 D95 -0.01662 -0.00002 0.00000 -0.00943 -0.00945 -0.02608 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.289241 0.001800 NO RMS Displacement 0.055055 0.001200 NO Predicted change in Energy=-6.104061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.512385 -1.211948 1.159863 2 6 0 -2.801897 0.137359 0.876888 3 8 0 -3.443353 0.739207 1.722926 4 6 0 -2.218754 0.488399 -0.446067 5 1 0 -2.641756 1.302744 -1.039482 6 6 0 -1.616222 -0.678059 -0.954512 7 1 0 -1.507134 -0.935561 -2.010503 8 6 0 -1.800897 -1.742618 0.064984 9 8 0 -1.483389 -2.918386 0.146603 10 6 0 0.708082 -0.313017 0.627202 11 1 0 0.347965 -1.258990 1.117002 12 1 0 1.813802 -0.251303 0.834697 13 6 0 0.020555 0.899918 1.239571 14 1 0 -0.732990 0.568942 2.005223 15 1 0 0.783241 1.514417 1.795144 16 6 0 -0.624684 1.790459 0.232961 17 1 0 -1.257826 2.595320 0.641251 18 6 0 -0.084077 1.896632 -1.048188 19 1 0 -0.265430 2.790193 -1.662671 20 6 0 0.509475 0.762163 -1.609928 21 1 0 0.792064 0.751439 -2.672474 22 6 0 0.544005 -0.404565 -0.849808 23 1 0 0.832226 -1.364919 -1.307203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408730 0.000000 3 O 2.233998 1.220437 0.000000 4 C 2.357204 1.487782 2.503413 0.000000 5 H 3.343281 2.248609 2.931046 1.092808 0.000000 6 C 2.357695 2.329111 3.537757 1.407902 2.232156 7 H 3.337385 3.341346 4.526840 2.231933 2.690772 8 C 1.409463 2.279365 3.406742 2.326632 3.346807 9 O 2.235500 3.407250 4.438945 3.535280 4.535036 10 C 3.385737 3.547553 4.420656 3.218780 4.075528 11 H 2.861058 3.453849 4.328282 3.476291 4.489023 12 H 4.443474 4.632225 5.422890 4.295232 5.077361 13 C 3.298805 2.946061 3.501160 2.832883 3.527641 14 H 2.655645 2.395785 2.730339 2.867544 3.667708 15 H 4.324095 3.948759 4.297704 3.884290 4.450900 16 C 3.665653 2.808494 3.357086 2.167371 2.434246 17 H 4.042049 2.912259 3.064589 2.558272 2.531971 18 C 4.520557 3.766631 4.505935 2.627264 2.625738 19 H 5.388194 4.463245 5.076220 3.254820 2.871897 20 C 4.549779 4.188057 5.170425 2.978717 3.247751 21 H 5.427806 5.088381 6.103970 3.753812 3.842098 22 C 3.745953 3.803974 4.881209 2.931421 3.619386 23 H 4.158874 4.498215 5.647088 3.672168 4.388239 6 7 8 9 10 6 C 0.000000 7 H 1.092394 0.000000 8 C 1.485518 2.246171 0.000000 9 O 2.499832 2.930062 1.220616 0.000000 10 C 2.835042 3.500319 2.941908 3.438236 0.000000 11 H 2.913190 3.650655 2.440952 2.655020 1.124479 12 H 3.892101 4.426283 3.985289 4.296309 1.126711 13 C 3.159597 4.033088 3.417652 4.246866 1.522794 14 H 3.330937 4.357624 3.201291 4.022316 2.180248 15 H 4.257344 5.072589 4.503276 5.244525 2.170081 16 C 2.913215 3.639098 3.727510 4.787280 2.521171 17 H 3.659223 4.422790 4.409616 5.540443 3.510472 18 C 2.997545 3.312470 4.175017 5.154609 2.883920 19 H 3.788786 3.942595 5.088106 6.111036 3.977581 20 C 2.649981 2.666353 3.796983 4.539092 2.490022 21 H 3.285529 2.927540 4.520779 5.156791 3.468138 22 C 2.179987 2.415852 2.850578 3.379712 1.488912 23 H 2.567306 2.480239 2.993140 3.144660 2.205409 11 12 13 14 15 11 H 0.000000 12 H 1.801057 0.000000 13 C 2.187031 2.169093 0.000000 14 H 2.301898 2.920459 1.124099 0.000000 15 H 2.888100 2.258823 1.126037 1.799169 0.000000 16 C 3.320649 3.236833 1.490859 2.155168 2.121053 17 H 4.202452 4.192324 2.206044 2.498416 2.581816 18 C 3.851318 3.429405 2.497644 3.392222 2.997143 19 H 4.949617 4.450926 3.475332 4.313469 3.831944 20 C 3.398130 2.950351 2.894419 3.827580 3.497906 21 H 4.312676 3.788098 3.990158 4.923408 4.532308 22 C 2.153325 2.115048 2.518170 3.275612 3.276506 23 H 2.474368 2.606025 3.503477 4.142690 4.232910 16 17 18 19 20 16 C 0.000000 17 H 1.102438 0.000000 18 C 1.394587 2.172569 0.000000 19 H 2.173005 2.516125 1.099513 0.000000 20 C 2.395819 3.398768 1.398168 2.171672 0.000000 21 H 3.395333 4.310767 2.171956 2.508886 1.099534 22 C 2.712260 3.803835 2.393606 3.394468 1.392922 23 H 3.801460 4.883470 3.397706 4.312326 2.172623 21 22 23 21 H 0.000000 22 C 2.172554 0.000000 23 H 2.518839 1.102071 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.074552 -0.053927 0.274856 2 6 0 -1.464943 1.112316 -0.227910 3 8 0 -1.965247 2.171607 0.114238 4 6 0 -0.313955 0.722940 -1.086461 5 1 0 0.036940 1.389315 -1.878323 6 6 0 -0.276204 -0.684196 -1.113463 7 1 0 0.091375 -1.300260 -1.937280 8 6 0 -1.384727 -1.165534 -0.249603 9 8 0 -1.801158 -2.264182 0.081243 10 6 0 1.025255 -0.818674 1.401608 11 1 0 0.059730 -1.303548 1.713237 12 1 0 1.802994 -1.159354 2.142241 13 6 0 0.906892 0.697984 1.469735 14 1 0 -0.138375 0.989264 1.763285 15 1 0 1.580874 1.083981 2.285035 16 6 0 1.296773 1.383512 0.204546 17 1 0 1.084963 2.464511 0.160421 18 6 0 2.269747 0.819038 -0.619810 19 1 0 2.851903 1.444286 -1.311973 20 6 0 2.338984 -0.575134 -0.699585 21 1 0 2.969575 -1.057445 -1.460312 22 6 0 1.444261 -1.321092 0.064122 23 1 0 1.335192 -2.405686 -0.098112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204484 0.8814242 0.6755676 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6187870426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999638 0.022634 -0.000209 0.014521 Ang= 3.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502908546906E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000441854 -0.001341028 0.001086341 2 6 0.000327774 0.000472775 0.000465755 3 8 -0.000075057 0.000041178 -0.000020782 4 6 -0.001662831 0.000879624 -0.000596073 5 1 0.000117786 0.000081895 0.000181322 6 6 0.000257035 0.000658918 -0.002410746 7 1 0.000340370 -0.000024734 -0.000192370 8 6 0.000374025 -0.001529387 0.000454609 9 8 -0.000352581 -0.000104312 0.000461062 10 6 0.000224060 0.000152884 0.000413437 11 1 -0.000456309 0.000885084 0.000150305 12 1 -0.000094303 -0.000206755 0.000143826 13 6 -0.000106769 -0.000390390 -0.000376221 14 1 0.000129036 0.000037299 0.000076365 15 1 -0.000004094 0.000105805 -0.000235617 16 6 0.001691843 0.000438042 -0.000273831 17 1 0.000010030 -0.000068129 -0.000077999 18 6 -0.000445861 -0.000559588 0.000668770 19 1 -0.000014309 -0.000000099 0.000038620 20 6 -0.000441280 0.000343350 0.000073683 21 1 -0.000026719 0.000037653 0.000072306 22 6 0.000689054 0.000019733 0.000055406 23 1 -0.000039046 0.000070181 -0.000158168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410746 RMS 0.000587782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002165436 RMS 0.000287721 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 18 19 20 21 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 --- -0.07148 0.00154 0.00374 0.00668 0.01172 Eigenvalues --- 0.01379 0.01548 0.01785 0.01896 0.02205 Eigenvalues --- 0.02455 0.02714 0.02892 0.03261 0.03449 Eigenvalues --- 0.03738 0.03896 0.03999 0.04634 0.04774 Eigenvalues --- 0.04885 0.04993 0.05276 0.05830 0.06805 Eigenvalues --- 0.07428 0.08137 0.08590 0.09351 0.10075 Eigenvalues --- 0.10469 0.10844 0.11015 0.11887 0.13207 Eigenvalues --- 0.14654 0.15459 0.16486 0.19294 0.22203 Eigenvalues --- 0.26179 0.30504 0.31556 0.32065 0.32745 Eigenvalues --- 0.33477 0.33954 0.34486 0.34784 0.34845 Eigenvalues --- 0.35609 0.36509 0.36822 0.37322 0.40088 Eigenvalues --- 0.42619 0.44686 0.48992 0.51430 0.55815 Eigenvalues --- 0.65219 1.17759 1.187461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.57557 0.42872 -0.17079 0.15593 -0.14663 D69 D91 D9 D12 R6 1 -0.14224 0.14083 0.13867 0.13831 -0.13763 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01022 0.01439 0.00093 -0.07148 2 R2 -0.00262 0.01336 -0.00055 0.00154 3 R3 0.00055 0.00004 0.00003 0.00374 4 R4 0.00270 -0.01402 -0.00037 0.00668 5 R5 0.01294 -0.02574 0.00011 0.01172 6 R6 0.06888 -0.13763 0.00000 0.01379 7 R7 -0.27381 0.57557 0.00010 0.01548 8 R8 0.01305 -0.01318 -0.00017 0.01785 9 R9 0.00473 0.00425 -0.00002 0.01896 10 R10 -0.24067 0.42872 -0.00010 0.02205 11 R11 0.00049 0.00081 -0.00014 0.02455 12 R12 0.35716 0.04754 -0.00004 0.02714 13 R13 0.00915 -0.00765 0.00000 0.02892 14 R14 -0.00270 0.00206 -0.00017 0.03261 15 R15 0.00987 0.00561 0.00012 0.03449 16 R16 0.01934 -0.01790 -0.00002 0.03738 17 R17 -0.00139 -0.00177 -0.00004 0.03896 18 R18 -0.00306 0.00581 0.00018 0.03999 19 R19 0.02987 -0.04693 0.00014 0.04634 20 R20 0.00738 -0.00550 -0.00019 0.04774 21 R21 0.05886 -0.13579 0.00005 0.04885 22 R22 -0.00289 0.00230 0.00025 0.04993 23 R23 -0.03504 0.10583 0.00010 0.05276 24 R24 -0.00289 0.00083 0.00000 0.05830 25 R25 0.05850 -0.11643 -0.00006 0.06805 26 R26 0.00748 -0.00163 0.00000 0.07428 27 A1 0.01037 -0.01411 -0.00012 0.08137 28 A2 -0.00058 0.00452 -0.00005 0.08590 29 A3 0.00429 -0.01290 0.00043 0.09351 30 A4 -0.00371 0.00838 0.00022 0.10075 31 A5 -0.03169 0.01108 -0.00012 0.10469 32 A6 -0.00531 0.02372 0.00003 0.10844 33 A7 0.06903 -0.06444 0.00000 0.11015 34 A8 -0.05638 0.03972 0.00022 0.11887 35 A9 0.10862 -0.06675 -0.00046 0.13207 36 A10 0.00290 -0.01730 -0.00015 0.14654 37 A11 -0.05457 0.02415 0.00010 0.15459 38 A12 -0.01893 0.02901 0.00007 0.16486 39 A13 0.00222 -0.00004 0.00004 0.19294 40 A14 -0.02106 0.00367 0.00082 0.22203 41 A15 0.10879 -0.06388 0.00124 0.26179 42 A16 0.07274 -0.04875 -0.00032 0.30504 43 A17 0.00971 -0.02446 0.00074 0.31556 44 A18 -0.00584 0.00851 0.00014 0.32065 45 A19 0.06595 -0.01931 -0.00026 0.32745 46 A20 -0.00387 0.01594 0.00099 0.33477 47 A21 -0.07309 0.03134 0.00008 0.33954 48 A22 0.01912 -0.00814 0.00006 0.34486 49 A23 -0.00466 -0.00216 -0.00033 0.34784 50 A24 0.03207 -0.00532 0.00035 0.34845 51 A25 -0.01502 0.02133 0.00039 0.35609 52 A26 0.00036 -0.02364 0.00030 0.36509 53 A27 0.01394 -0.02021 -0.00028 0.36822 54 A28 -0.02589 0.02692 0.00009 0.37322 55 A29 -0.09233 0.04955 0.00080 0.40088 56 A30 0.00694 0.00896 -0.00129 0.42619 57 A31 -0.00070 -0.01210 -0.00017 0.44686 58 A32 -0.01220 0.01804 0.00083 0.48992 59 A33 0.00554 -0.00178 -0.00082 0.51430 60 A34 -0.00512 0.01739 0.00196 0.55815 61 A35 0.00672 -0.03324 0.00028 0.65219 62 A36 0.05692 -0.07670 0.00003 1.17759 63 A37 0.02472 -0.01808 0.00035 1.18746 64 A38 0.08155 -0.08354 0.000001000.00000 65 A39 -0.00144 0.02010 0.000001000.00000 66 A40 -0.04695 0.04727 0.000001000.00000 67 A41 -0.01589 0.00236 0.000001000.00000 68 A42 -0.00690 0.01738 0.000001000.00000 69 A43 -0.01835 0.02671 0.000001000.00000 70 A44 0.02909 -0.03974 0.000001000.00000 71 A45 0.02925 -0.03556 0.000001000.00000 72 A46 -0.01898 0.02048 0.000001000.00000 73 A47 -0.00616 0.01797 0.000001000.00000 74 A48 0.07612 -0.05820 0.000001000.00000 75 A49 0.06805 -0.05116 0.000001000.00000 76 A50 0.03034 -0.02476 0.000001000.00000 77 A51 -0.04720 0.02631 0.000001000.00000 78 A52 -0.00613 0.01298 0.000001000.00000 79 A53 -0.01552 0.01350 0.000001000.00000 80 D1 0.00303 0.02142 0.000001000.00000 81 D2 0.00387 0.04261 0.000001000.00000 82 D3 -0.00249 -0.02790 0.000001000.00000 83 D4 -0.00276 -0.02127 0.000001000.00000 84 D5 -0.05645 -0.00277 0.000001000.00000 85 D6 -0.19589 0.11182 0.000001000.00000 86 D7 -0.00424 -0.04067 0.000001000.00000 87 D8 -0.03267 -0.00361 0.000001000.00000 88 D9 -0.19482 0.13867 0.000001000.00000 89 D10 -0.00316 -0.01381 0.000001000.00000 90 D11 -0.03160 0.02324 0.000001000.00000 91 D12 -0.19216 0.13831 0.000001000.00000 92 D13 0.00273 0.02250 0.000001000.00000 93 D14 -0.07228 0.06520 0.000001000.00000 94 D15 0.00328 -0.01469 0.000001000.00000 95 D16 0.19817 -0.13050 0.000001000.00000 96 D17 0.12317 -0.08780 0.000001000.00000 97 D18 -0.11574 0.06869 0.000001000.00000 98 D19 0.07915 -0.04713 0.000001000.00000 99 D20 0.00414 -0.00443 0.000001000.00000 100 D21 0.02673 -0.00913 0.000001000.00000 101 D22 0.00781 -0.00664 0.000001000.00000 102 D23 0.00589 0.00853 0.000001000.00000 103 D24 0.02130 -0.01653 0.000001000.00000 104 D25 0.00237 -0.01404 0.000001000.00000 105 D26 0.00046 0.00114 0.000001000.00000 106 D27 0.00470 -0.00478 0.000001000.00000 107 D28 -0.01423 -0.00229 0.000001000.00000 108 D29 -0.01614 0.01289 0.000001000.00000 109 D30 -0.00020 0.00230 0.000001000.00000 110 D31 0.00014 -0.00609 0.000001000.00000 111 D32 -0.04528 0.01339 0.000001000.00000 112 D33 0.19341 -0.11235 0.000001000.00000 113 D34 0.19375 -0.12074 0.000001000.00000 114 D35 0.14833 -0.10126 0.000001000.00000 115 D36 0.02560 -0.00814 0.000001000.00000 116 D37 0.02594 -0.01653 0.000001000.00000 117 D38 -0.01686 0.01317 0.000001000.00000 118 D39 0.00389 0.00715 0.000001000.00000 119 D40 0.00261 0.00652 0.000001000.00000 120 D41 -0.03318 0.01457 0.000001000.00000 121 D42 -0.01243 0.00854 0.000001000.00000 122 D43 -0.01371 0.00792 0.000001000.00000 123 D44 -0.02698 0.00156 0.000001000.00000 124 D45 -0.00623 -0.00447 0.000001000.00000 125 D46 -0.00751 -0.00509 0.000001000.00000 126 D47 0.04808 -0.01425 0.000001000.00000 127 D48 0.05788 -0.03827 0.000001000.00000 128 D49 0.05761 -0.02383 0.000001000.00000 129 D50 -0.00841 -0.01849 0.000001000.00000 130 D51 -0.02315 0.01377 0.000001000.00000 131 D52 -0.00207 -0.03278 0.000001000.00000 132 D53 -0.03690 -0.00827 0.000001000.00000 133 D54 -0.02671 -0.01232 0.000001000.00000 134 D55 -0.02658 -0.05130 0.000001000.00000 135 D56 -0.04975 0.01128 0.000001000.00000 136 D57 -0.03956 0.00723 0.000001000.00000 137 D58 -0.03944 -0.03174 0.000001000.00000 138 D59 -0.05111 0.03596 0.000001000.00000 139 D60 -0.04092 0.03191 0.000001000.00000 140 D61 -0.04079 -0.00706 0.000001000.00000 141 D62 0.07695 -0.02425 0.000001000.00000 142 D63 0.19053 -0.11260 0.000001000.00000 143 D64 0.00300 0.03172 0.000001000.00000 144 D65 0.07142 -0.02699 0.000001000.00000 145 D66 0.18500 -0.11534 0.000001000.00000 146 D67 -0.00254 0.02898 0.000001000.00000 147 D68 0.06559 -0.05389 0.000001000.00000 148 D69 0.17917 -0.14224 0.000001000.00000 149 D70 -0.00837 0.00208 0.000001000.00000 150 D71 0.00066 0.02297 0.000001000.00000 151 D72 0.05923 -0.03313 0.000001000.00000 152 D73 -0.11801 0.15593 0.000001000.00000 153 D74 0.00447 -0.01557 0.000001000.00000 154 D75 0.06304 -0.07167 0.000001000.00000 155 D76 -0.11420 0.11739 0.000001000.00000 156 D77 -0.00318 -0.00405 0.000001000.00000 157 D78 0.05539 -0.06015 0.000001000.00000 158 D79 -0.12185 0.12890 0.000001000.00000 159 D80 0.07511 -0.01542 0.000001000.00000 160 D81 0.04728 -0.03958 0.000001000.00000 161 D82 0.18211 -0.14663 0.000001000.00000 162 D83 0.15428 -0.17079 0.000001000.00000 163 D84 -0.00084 0.05601 0.000001000.00000 164 D85 -0.02867 0.03186 0.000001000.00000 165 D86 0.01163 0.04503 0.000001000.00000 166 D87 -0.01521 0.02372 0.000001000.00000 167 D88 -0.01237 0.01509 0.000001000.00000 168 D89 -0.03921 -0.00622 0.000001000.00000 169 D90 -0.03733 0.04763 0.000001000.00000 170 D91 -0.15757 0.14083 0.000001000.00000 171 D92 0.03745 -0.01058 0.000001000.00000 172 D93 -0.06783 0.03153 0.000001000.00000 173 D94 -0.18807 0.12474 0.000001000.00000 174 D95 0.00695 -0.02667 0.000001000.00000 RFO step: Lambda0=1.202577875D-05 Lambda=-2.38458706D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02989262 RMS(Int)= 0.00055423 Iteration 2 RMS(Cart)= 0.00066117 RMS(Int)= 0.00022414 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00022414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66211 0.00112 0.00000 0.00213 0.00200 2.66411 R2 2.66350 0.00059 0.00000 0.00029 0.00034 2.66384 R3 2.30629 0.00005 0.00000 0.00019 0.00019 2.30648 R4 2.81150 0.00086 0.00000 0.00022 0.00008 2.81158 R5 2.06511 -0.00008 0.00000 -0.00087 -0.00087 2.06423 R6 2.66055 0.00093 0.00000 0.00631 0.00609 2.66664 R7 4.09574 0.00082 0.00000 0.00637 0.00623 4.10197 R8 2.06433 0.00023 0.00000 0.00079 0.00079 2.06512 R9 2.80722 0.00217 0.00000 0.00620 0.00621 2.81343 R10 4.11958 0.00012 0.00000 -0.02883 -0.02897 4.09061 R11 2.30663 0.00004 0.00000 -0.00007 -0.00007 2.30656 R12 4.61273 0.00027 0.00000 -0.04014 -0.03994 4.57279 R13 2.12496 -0.00013 0.00000 -0.00024 0.00000 2.12496 R14 2.12918 -0.00008 0.00000 -0.00137 -0.00137 2.12780 R15 2.87766 -0.00063 0.00000 -0.00234 -0.00221 2.87546 R16 2.81364 0.00029 0.00000 0.00242 0.00222 2.81586 R17 2.12424 -0.00005 0.00000 -0.00001 -0.00001 2.12423 R18 2.12790 -0.00006 0.00000 0.00019 0.00019 2.12809 R19 2.81731 -0.00042 0.00000 -0.00228 -0.00216 2.81516 R20 2.08331 -0.00008 0.00000 -0.00042 -0.00042 2.08289 R21 2.63539 -0.00088 0.00000 -0.00017 -0.00005 2.63533 R22 2.07778 -0.00002 0.00000 0.00005 0.00005 2.07783 R23 2.64215 -0.00020 0.00000 -0.00360 -0.00346 2.63870 R24 2.07782 -0.00008 0.00000 -0.00022 -0.00022 2.07759 R25 2.63224 0.00008 0.00000 0.00492 0.00494 2.63718 R26 2.08261 -0.00001 0.00000 0.00031 0.00031 2.08292 A1 1.88423 -0.00027 0.00000 -0.00077 -0.00068 1.88355 A2 2.02763 -0.00017 0.00000 -0.00133 -0.00126 2.02637 A3 1.90082 0.00045 0.00000 0.00267 0.00254 1.90335 A4 2.35474 -0.00027 0.00000 -0.00135 -0.00128 2.35346 A5 2.10246 0.00008 0.00000 0.00053 0.00053 2.10299 A6 1.86856 -0.00006 0.00000 -0.00080 -0.00072 1.86784 A7 1.72282 0.00008 0.00000 0.01334 0.01328 1.73610 A8 2.19808 0.00008 0.00000 0.00058 0.00056 2.19864 A9 1.57794 0.00008 0.00000 -0.01427 -0.01390 1.56404 A10 1.87142 -0.00036 0.00000 0.00274 0.00223 1.87365 A11 2.19831 0.00015 0.00000 0.00059 0.00051 2.19882 A12 1.86783 -0.00025 0.00000 -0.00172 -0.00179 1.86604 A13 1.87842 -0.00002 0.00000 -0.00208 -0.00234 1.87608 A14 2.10239 0.00017 0.00000 -0.00322 -0.00300 2.09939 A15 1.54784 -0.00001 0.00000 0.01622 0.01641 1.56425 A16 1.75192 -0.00007 0.00000 -0.00763 -0.00780 1.74412 A17 1.90292 0.00013 0.00000 0.00099 0.00081 1.90373 A18 2.02866 -0.00060 0.00000 -0.00306 -0.00274 2.02592 A19 1.60580 -0.00003 0.00000 -0.05762 -0.05745 1.54835 A20 2.35160 0.00046 0.00000 0.00206 0.00193 2.35352 A21 1.61517 -0.00036 0.00000 -0.00525 -0.00600 1.60916 A22 1.50378 0.00034 0.00000 0.04995 0.05032 1.55411 A23 1.85474 0.00001 0.00000 0.00182 0.00187 1.85662 A24 1.92871 -0.00007 0.00000 -0.01005 -0.00947 1.91924 A25 1.92312 0.00015 0.00000 0.00005 -0.00060 1.92252 A26 1.90222 -0.00006 0.00000 0.00455 0.00446 1.90668 A27 1.86942 0.00009 0.00000 0.00406 0.00424 1.87365 A28 1.98029 -0.00010 0.00000 0.00027 0.00014 1.98043 A29 1.83473 0.00045 0.00000 0.02809 0.02719 1.86192 A30 1.91988 -0.00004 0.00000 -0.00021 -0.00006 1.91982 A31 1.90422 -0.00007 0.00000 0.00206 0.00207 1.90629 A32 1.98196 0.00025 0.00000 -0.00069 -0.00097 1.98099 A33 1.85320 0.00006 0.00000 0.00073 0.00068 1.85388 A34 1.92371 -0.00004 0.00000 0.00028 0.00024 1.92396 A35 1.87580 -0.00017 0.00000 -0.00207 -0.00187 1.87393 A36 1.74264 0.00008 0.00000 -0.00084 -0.00135 1.74129 A37 1.70341 -0.00010 0.00000 0.00054 0.00067 1.70409 A38 1.61384 -0.00003 0.00000 0.00270 0.00291 1.61676 A39 2.02039 -0.00008 0.00000 0.00021 0.00029 2.02068 A40 2.09205 0.00007 0.00000 -0.00077 -0.00078 2.09127 A41 2.10282 0.00003 0.00000 -0.00041 -0.00043 2.10239 A42 2.10754 -0.00012 0.00000 -0.00009 -0.00008 2.10747 A43 2.06222 0.00017 0.00000 -0.00116 -0.00120 2.06101 A44 2.10006 -0.00003 0.00000 0.00202 0.00204 2.10210 A45 2.10049 0.00001 0.00000 0.00188 0.00194 2.10243 A46 2.06112 -0.00006 0.00000 -0.00057 -0.00071 2.06042 A47 2.10924 0.00006 0.00000 -0.00162 -0.00155 2.10769 A48 1.73611 0.00014 0.00000 0.00841 0.00793 1.74404 A49 1.62513 -0.00009 0.00000 -0.00329 -0.00320 1.62193 A50 1.70106 -0.00018 0.00000 -0.00033 -0.00009 1.70097 A51 2.08584 -0.00016 0.00000 0.00203 0.00215 2.08798 A52 2.02247 0.00013 0.00000 0.00048 0.00036 2.02284 A53 2.10587 0.00008 0.00000 -0.00436 -0.00432 2.10154 D1 3.11752 0.00014 0.00000 -0.00037 -0.00022 3.11730 D2 -0.02415 0.00012 0.00000 0.00266 0.00261 -0.02155 D3 0.01140 -0.00010 0.00000 0.00924 0.00926 0.02065 D4 -3.12860 -0.00013 0.00000 0.01105 0.01093 -3.11768 D5 1.64126 -0.00048 0.00000 -0.01629 -0.01697 1.62429 D6 2.70249 0.00012 0.00000 -0.01340 -0.01320 2.68929 D7 0.02821 -0.00009 0.00000 -0.01411 -0.01403 0.01419 D8 -1.91125 0.00029 0.00000 -0.02203 -0.02144 -1.93269 D9 -0.43921 0.00008 0.00000 -0.00956 -0.00961 -0.44882 D10 -3.11349 -0.00012 0.00000 -0.01027 -0.01044 -3.12393 D11 1.23023 0.00025 0.00000 -0.01819 -0.01785 1.21238 D12 2.61970 0.00020 0.00000 0.00932 0.00946 2.62916 D13 -0.02047 0.00004 0.00000 0.01915 0.01904 -0.00143 D14 -1.89062 0.00024 0.00000 0.02938 0.02956 -1.86106 D15 -0.02168 -0.00002 0.00000 0.00861 0.00862 -0.01306 D16 -2.66185 -0.00018 0.00000 0.01844 0.01820 -2.64365 D17 1.75118 0.00002 0.00000 0.02867 0.02872 1.77990 D18 -1.82864 0.00012 0.00000 0.02505 0.02498 -1.80366 D19 1.81437 -0.00004 0.00000 0.03489 0.03456 1.84893 D20 -0.05578 0.00016 0.00000 0.04512 0.04508 -0.01070 D21 0.91019 -0.00024 0.00000 -0.03133 -0.03129 0.87890 D22 -1.14781 -0.00015 0.00000 -0.03149 -0.03145 -1.17925 D23 3.02008 -0.00017 0.00000 -0.03164 -0.03164 2.98845 D24 3.02082 -0.00013 0.00000 -0.03206 -0.03207 2.98875 D25 0.96282 -0.00005 0.00000 -0.03222 -0.03223 0.93059 D26 -1.15248 -0.00006 0.00000 -0.03237 -0.03242 -1.18489 D27 -1.02699 -0.00010 0.00000 -0.03644 -0.03641 -1.06340 D28 -3.08499 -0.00002 0.00000 -0.03660 -0.03657 -3.12155 D29 1.08290 -0.00003 0.00000 -0.03675 -0.03676 1.04615 D30 0.00635 0.00003 0.00000 -0.01818 -0.01812 -0.01177 D31 -3.13725 0.00007 0.00000 -0.02047 -0.02024 3.12569 D32 -1.61684 0.00019 0.00000 0.04465 0.04477 -1.57208 D33 -2.66692 -0.00012 0.00000 -0.01028 -0.01038 -2.67730 D34 0.47266 -0.00009 0.00000 -0.01257 -0.01251 0.46016 D35 1.99307 0.00003 0.00000 0.05255 0.05251 2.04558 D36 1.96476 -0.00010 0.00000 -0.02410 -0.02438 1.94038 D37 -1.17884 -0.00006 0.00000 -0.02639 -0.02650 -1.20534 D38 1.11729 -0.00020 0.00000 -0.03703 -0.03685 1.08045 D39 -0.98775 -0.00004 0.00000 -0.03973 -0.03960 -1.02735 D40 -3.10791 -0.00008 0.00000 -0.03462 -0.03460 3.14068 D41 -2.94039 -0.00005 0.00000 -0.03063 -0.03046 -2.97085 D42 1.23775 0.00012 0.00000 -0.03333 -0.03321 1.20454 D43 -0.88240 0.00008 0.00000 -0.02822 -0.02821 -0.91061 D44 -0.83293 0.00011 0.00000 -0.03131 -0.03094 -0.86387 D45 -2.93797 0.00028 0.00000 -0.03400 -0.03369 -2.97167 D46 1.22505 0.00024 0.00000 -0.02890 -0.02869 1.19637 D47 -1.75230 -0.00033 0.00000 -0.06574 -0.06675 -1.81905 D48 0.15282 -0.00022 0.00000 -0.06843 -0.06871 0.08411 D49 2.50343 0.00026 0.00000 -0.06630 -0.06583 2.43760 D50 -2.82644 0.00009 0.00000 0.05338 0.05370 -2.77275 D51 1.39546 0.00020 0.00000 0.05223 0.05233 1.44779 D52 -0.80691 0.00027 0.00000 0.05918 0.05941 -0.74749 D53 -0.05330 0.00006 0.00000 0.04307 0.04336 -0.00994 D54 1.97299 0.00007 0.00000 0.04501 0.04534 2.01833 D55 -2.21845 -0.00003 0.00000 0.04338 0.04380 -2.17465 D56 -2.08530 0.00013 0.00000 0.04392 0.04390 -2.04141 D57 -0.05902 0.00014 0.00000 0.04587 0.04588 -0.01314 D58 2.03273 0.00004 0.00000 0.04423 0.04433 2.07707 D59 2.11668 0.00012 0.00000 0.03549 0.03534 2.15202 D60 -2.14022 0.00013 0.00000 0.03743 0.03733 -2.10289 D61 -0.04847 0.00003 0.00000 0.03579 0.03578 -0.01269 D62 1.05234 -0.00024 0.00000 -0.03823 -0.03800 1.01434 D63 2.78150 -0.00031 0.00000 -0.03654 -0.03644 2.74506 D64 -0.74776 -0.00014 0.00000 -0.04251 -0.04228 -0.79004 D65 3.06263 -0.00010 0.00000 -0.03382 -0.03376 3.02888 D66 -1.49140 -0.00017 0.00000 -0.03213 -0.03219 -1.52359 D67 1.26253 -0.00001 0.00000 -0.03811 -0.03803 1.22449 D68 -1.12066 -0.00018 0.00000 -0.02520 -0.02518 -1.14584 D69 0.60849 -0.00025 0.00000 -0.02350 -0.02361 0.58488 D70 -2.92077 -0.00009 0.00000 -0.02948 -0.02945 -2.95022 D71 1.18389 0.00011 0.00000 -0.02609 -0.02604 1.15786 D72 2.98961 0.00002 0.00000 -0.02586 -0.02590 2.96371 D73 -0.53750 0.00007 0.00000 -0.02857 -0.02846 -0.56595 D74 -0.97917 0.00001 0.00000 -0.02552 -0.02543 -1.00460 D75 0.82654 -0.00008 0.00000 -0.02528 -0.02529 0.80125 D76 -2.70056 -0.00002 0.00000 -0.02799 -0.02785 -2.72841 D77 -2.99147 0.00006 0.00000 -0.02537 -0.02533 -3.01680 D78 -1.18576 -0.00004 0.00000 -0.02514 -0.02519 -1.21095 D79 1.57032 0.00002 0.00000 -0.02785 -0.02775 1.54257 D80 1.76990 -0.00009 0.00000 0.00689 0.00713 1.77703 D81 -1.19730 -0.00025 0.00000 0.00165 0.00196 -1.19534 D82 -2.71852 0.00000 0.00000 0.00738 0.00717 -2.71135 D83 0.59747 -0.00016 0.00000 0.00215 0.00199 0.59946 D84 0.01920 0.00004 0.00000 0.00468 0.00464 0.02385 D85 -2.94799 -0.00012 0.00000 -0.00056 -0.00053 -2.94853 D86 2.95915 0.00016 0.00000 0.01174 0.01167 2.97082 D87 -0.01583 0.00007 0.00000 0.01400 0.01396 -0.00187 D88 -0.00882 0.00001 0.00000 0.00674 0.00673 -0.00209 D89 -2.98380 -0.00007 0.00000 0.00901 0.00902 -2.97478 D90 1.19273 0.00024 0.00000 0.00517 0.00483 1.19756 D91 -0.60004 0.00017 0.00000 -0.00304 -0.00289 -0.60293 D92 2.94803 -0.00001 0.00000 0.00204 0.00207 2.95011 D93 -1.78138 0.00016 0.00000 0.00709 0.00678 -1.77460 D94 2.70904 0.00009 0.00000 -0.00112 -0.00094 2.70809 D95 -0.02608 -0.00009 0.00000 0.00397 0.00402 -0.02205 Item Value Threshold Converged? Maximum Force 0.002165 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.135040 0.001800 NO RMS Displacement 0.029857 0.001200 NO Predicted change in Energy=-1.247179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.492741 -1.251616 1.143290 2 6 0 -2.778153 0.106218 0.893639 3 8 0 -3.404050 0.691952 1.762475 4 6 0 -2.216230 0.485111 -0.430864 5 1 0 -2.652196 1.306939 -1.003359 6 6 0 -1.611714 -0.670834 -0.969031 7 1 0 -1.507997 -0.905900 -2.031210 8 6 0 -1.800195 -1.761702 0.026469 9 8 0 -1.500310 -2.943868 0.075143 10 6 0 0.685151 -0.305328 0.646185 11 1 0 0.280167 -1.229727 1.142094 12 1 0 1.788617 -0.282981 0.869134 13 6 0 0.028474 0.932543 1.239308 14 1 0 -0.715349 0.633025 2.027090 15 1 0 0.809672 1.551583 1.763435 16 6 0 -0.621691 1.805316 0.222053 17 1 0 -1.255328 2.614831 0.619641 18 6 0 -0.083022 1.894680 -1.061162 19 1 0 -0.263044 2.781384 -1.685929 20 6 0 0.510943 0.754314 -1.605707 21 1 0 0.803161 0.730046 -2.665299 22 6 0 0.532500 -0.407274 -0.832554 23 1 0 0.823955 -1.370886 -1.281362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409787 0.000000 3 O 2.234129 1.220536 0.000000 4 C 2.360220 1.487825 2.502885 0.000000 5 H 3.343610 2.248598 2.931438 1.092345 0.000000 6 C 2.361232 2.331079 3.539884 1.411124 2.235031 7 H 3.341660 3.345507 4.532129 2.235534 2.694870 8 C 1.409645 2.279806 3.406830 2.330323 3.347089 9 O 2.233736 3.406735 4.437398 3.539277 4.534244 10 C 3.352845 3.496438 4.354565 3.194189 4.056881 11 H 2.772994 3.346611 4.201331 3.412750 4.431297 12 H 4.398118 4.583391 5.358390 4.280042 5.074928 13 C 3.337108 2.946092 3.480490 2.833437 3.515070 14 H 2.737169 2.411928 2.702333 2.883758 3.659119 15 H 4.375892 3.964607 4.300513 3.886952 4.438415 16 C 3.700586 2.826356 3.369569 2.170667 2.423419 17 H 4.093263 2.947407 3.101699 2.561758 2.509173 18 C 4.534924 3.779362 4.522024 2.633389 2.636178 19 H 5.407506 4.487367 5.111080 3.265425 2.889280 20 C 4.539037 4.181496 5.164853 2.981644 3.267058 21 H 5.412514 5.087338 6.107967 3.764229 3.877414 22 C 3.710655 3.768799 4.841374 2.917743 3.620772 23 H 4.110187 4.459557 5.603237 3.662076 4.396778 6 7 8 9 10 6 C 0.000000 7 H 1.092812 0.000000 8 C 1.488805 2.247625 0.000000 9 O 2.503876 2.930887 1.220580 0.000000 10 C 2.831626 3.512695 2.946526 3.473359 0.000000 11 H 2.889364 3.656809 2.419818 2.691981 1.124478 12 H 3.884782 4.434827 3.971935 4.304391 1.125986 13 C 3.183990 4.054245 3.474761 4.326549 1.521626 14 H 3.388253 4.412072 3.303648 4.149750 2.179175 15 H 4.274180 5.080368 4.561394 5.328736 2.170685 16 C 2.920641 3.635027 3.761747 4.832008 2.518441 17 H 3.666944 4.414340 4.450031 5.590673 3.506207 18 C 2.987850 3.288585 4.183390 5.168311 2.888799 19 H 3.775005 3.907069 5.092620 6.116430 3.983167 20 C 2.634782 2.648297 3.786250 4.532874 2.494836 21 H 3.266713 2.901696 4.497987 5.129683 3.471578 22 C 2.164658 2.418477 2.830877 3.374987 1.490089 23 H 2.553450 2.493288 2.957925 3.117143 2.206834 11 12 13 14 15 11 H 0.000000 12 H 1.801737 0.000000 13 C 2.179039 2.170860 0.000000 14 H 2.290003 2.906850 1.124093 0.000000 15 H 2.898642 2.263567 1.126139 1.799709 0.000000 16 C 3.297167 3.254119 1.489717 2.154344 2.118736 17 H 4.172688 4.210126 2.205046 2.489989 2.589012 18 C 3.840334 3.459955 2.496057 3.395426 2.982108 19 H 4.937794 4.486423 3.472781 4.313530 3.815920 20 C 3.397070 2.972082 2.891133 3.836107 3.475053 21 H 4.313986 3.806516 3.985862 4.932930 4.504292 22 C 2.153912 2.118731 2.518286 3.288908 3.263909 23 H 2.487724 2.595909 3.506045 4.163048 4.220405 16 17 18 19 20 16 C 0.000000 17 H 1.102219 0.000000 18 C 1.394558 2.172100 0.000000 19 H 2.172955 2.515556 1.099539 0.000000 20 C 2.393360 3.396088 1.396338 2.171291 0.000000 21 H 3.394585 4.310524 2.171393 2.510766 1.099416 22 C 2.709227 3.799779 2.393767 3.395391 1.395534 23 H 3.799791 4.880899 3.396324 4.311217 2.172476 21 22 23 21 H 0.000000 22 C 2.173869 0.000000 23 H 2.515876 1.102235 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.075732 -0.003657 0.276556 2 6 0 -1.428329 1.138362 -0.237411 3 8 0 -1.894806 2.215808 0.096080 4 6 0 -0.292691 0.707477 -1.096648 5 1 0 0.068959 1.351518 -1.901408 6 6 0 -0.288848 -0.703639 -1.099120 7 1 0 0.065848 -1.343332 -1.911044 8 6 0 -1.422262 -1.141435 -0.238744 9 8 0 -1.883078 -2.221575 0.094068 10 6 0 0.975625 -0.773181 1.433542 11 1 0 -0.030329 -1.171077 1.740439 12 1 0 1.710921 -1.141912 2.202452 13 6 0 0.958186 0.748298 1.445399 14 1 0 -0.059047 1.118734 1.748055 15 1 0 1.674975 1.121204 2.229838 16 6 0 1.363129 1.357195 0.147508 17 1 0 1.198285 2.443115 0.055373 18 6 0 2.303678 0.714217 -0.656693 19 1 0 2.909461 1.282340 -1.377283 20 6 0 2.310972 -0.682019 -0.671867 21 1 0 2.920867 -1.228240 -1.405614 22 6 0 1.377816 -1.351859 0.120630 23 1 0 1.225333 -2.437458 0.005976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203970 0.8803366 0.6751291 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5448278938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.013580 0.000041 0.015832 Ang= 2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504137129679E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000096355 0.000054352 -0.000216095 2 6 0.000028497 -0.000141359 -0.000141815 3 8 0.000059436 0.000012016 0.000076056 4 6 0.000811203 0.000264928 0.000204326 5 1 -0.000302666 -0.000076039 -0.000092116 6 6 0.000351995 -0.000025813 0.000320616 7 1 -0.000165111 0.000111829 0.000038914 8 6 -0.000008099 0.000130836 -0.000023426 9 8 0.000070340 0.000147068 -0.000024003 10 6 -0.000282909 -0.000498792 -0.000253649 11 1 0.000229721 0.000166343 -0.000049467 12 1 -0.000017748 0.000004255 0.000035735 13 6 0.000104892 0.000242287 0.000100254 14 1 -0.000028927 0.000040240 0.000025664 15 1 0.000076959 -0.000010948 -0.000098341 16 6 -0.000803020 -0.000285485 0.000329640 17 1 -0.000074887 0.000080956 -0.000035653 18 6 0.000407839 -0.000271098 -0.000466552 19 1 0.000042113 -0.000026650 0.000018165 20 6 -0.000124474 0.000017528 0.000339086 21 1 0.000057073 0.000028582 0.000030061 22 6 -0.000480501 0.000050609 -0.000189286 23 1 0.000144630 -0.000015647 0.000071886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811203 RMS 0.000228893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464033 RMS 0.000087222 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 15 16 17 18 19 20 21 22 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 --- -0.07160 0.00140 0.00374 0.00673 0.01172 Eigenvalues --- 0.01374 0.01544 0.01775 0.01890 0.02196 Eigenvalues --- 0.02454 0.02710 0.02883 0.03259 0.03441 Eigenvalues --- 0.03742 0.03898 0.04000 0.04624 0.04771 Eigenvalues --- 0.04883 0.04989 0.05276 0.05829 0.06805 Eigenvalues --- 0.07438 0.08136 0.08591 0.09363 0.10050 Eigenvalues --- 0.10379 0.10854 0.11012 0.11919 0.13262 Eigenvalues --- 0.14651 0.15462 0.16523 0.19214 0.22179 Eigenvalues --- 0.26315 0.30556 0.31589 0.32067 0.32764 Eigenvalues --- 0.33525 0.33962 0.34492 0.34788 0.34855 Eigenvalues --- 0.35621 0.36511 0.36828 0.37346 0.40186 Eigenvalues --- 0.42708 0.44722 0.49017 0.51461 0.55852 Eigenvalues --- 0.65245 1.17763 1.187481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.57416 0.43112 -0.17090 0.15920 -0.14686 D91 D69 R6 D9 D12 1 0.14079 -0.13915 -0.13809 0.13798 0.13780 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00996 0.01380 -0.00061 -0.07160 2 R2 -0.00246 0.01369 -0.00010 0.00140 3 R3 0.00054 0.00003 0.00001 0.00374 4 R4 0.00259 -0.01452 0.00008 0.00673 5 R5 0.01279 -0.02568 -0.00002 0.01172 6 R6 0.06743 -0.13809 -0.00007 0.01374 7 R7 -0.26827 0.57416 0.00008 0.01544 8 R8 0.01269 -0.01312 0.00007 0.01775 9 R9 0.00309 0.00371 0.00004 0.01890 10 R10 -0.23148 0.43112 0.00005 0.02196 11 R11 0.00052 0.00077 0.00001 0.02454 12 R12 0.36763 0.05118 0.00007 0.02710 13 R13 0.00831 -0.00717 -0.00009 0.02883 14 R14 -0.00245 0.00208 -0.00005 0.03259 15 R15 0.00969 0.00594 -0.00006 0.03441 16 R16 0.02048 -0.01890 -0.00008 0.03742 17 R17 -0.00136 -0.00178 0.00006 0.03898 18 R18 -0.00302 0.00577 -0.00005 0.04000 19 R19 0.02817 -0.04511 -0.00006 0.04624 20 R20 0.00730 -0.00545 0.00009 0.04771 21 R21 0.05810 -0.13658 0.00001 0.04883 22 R22 -0.00283 0.00231 -0.00016 0.04989 23 R23 -0.03435 0.10605 -0.00004 0.05276 24 R24 -0.00280 0.00081 -0.00012 0.05829 25 R25 0.05697 -0.11600 0.00001 0.06805 26 R26 0.00729 -0.00163 -0.00007 0.07438 27 A1 0.01055 -0.01399 0.00001 0.08136 28 A2 -0.00054 0.00503 0.00000 0.08591 29 A3 0.00406 -0.01369 -0.00010 0.09363 30 A4 -0.00353 0.00858 -0.00020 0.10050 31 A5 -0.03138 0.01075 -0.00012 0.10379 32 A6 -0.00603 0.02464 -0.00001 0.10854 33 A7 0.06767 -0.06799 0.00001 0.11012 34 A8 -0.05496 0.03887 0.00010 0.11919 35 A9 0.10835 -0.06374 0.00022 0.13262 36 A10 0.00241 -0.01693 0.00007 0.14651 37 A11 -0.05525 0.02520 -0.00007 0.15462 38 A12 -0.01723 0.02799 -0.00001 0.16523 39 A13 0.00194 -0.00006 -0.00008 0.19214 40 A14 -0.02241 0.00497 -0.00006 0.22179 41 A15 0.10689 -0.06527 0.00003 0.26315 42 A16 0.07256 -0.04763 0.00006 0.30556 43 A17 0.00875 -0.02405 0.00000 0.31589 44 A18 -0.00545 0.00802 -0.00005 0.32067 45 A19 0.07345 -0.01458 -0.00013 0.32764 46 A20 -0.00329 0.01601 0.00000 0.33525 47 A21 -0.06877 0.03025 0.00006 0.33962 48 A22 0.00991 -0.01250 0.00000 0.34492 49 A23 -0.00469 -0.00220 0.00018 0.34788 50 A24 0.03020 -0.00366 0.00005 0.34855 51 A25 -0.01256 0.02156 -0.00005 0.35621 52 A26 0.00025 -0.02369 -0.00010 0.36511 53 A27 0.01209 -0.02024 0.00003 0.36828 54 A28 -0.02459 0.02556 0.00011 0.37346 55 A29 -0.09720 0.04751 -0.00040 0.40186 56 A30 0.00659 0.00871 0.00034 0.42708 57 A31 -0.00048 -0.01268 -0.00007 0.44722 58 A32 -0.01224 0.01951 -0.00040 0.49017 59 A33 0.00525 -0.00197 -0.00004 0.51461 60 A34 -0.00440 0.01676 -0.00021 0.55852 61 A35 0.00644 -0.03315 -0.00029 0.65245 62 A36 0.05734 -0.07646 -0.00012 1.17763 63 A37 0.02331 -0.01778 -0.00010 1.18748 64 A38 0.08064 -0.08431 0.000001000.00000 65 A39 -0.00125 0.01930 0.000001000.00000 66 A40 -0.04696 0.04831 0.000001000.00000 67 A41 -0.01573 0.00269 0.000001000.00000 68 A42 -0.00689 0.01761 0.000001000.00000 69 A43 -0.01795 0.02618 0.000001000.00000 70 A44 0.02833 -0.03959 0.000001000.00000 71 A45 0.02856 -0.03590 0.000001000.00000 72 A46 -0.01862 0.02104 0.000001000.00000 73 A47 -0.00596 0.01783 0.000001000.00000 74 A48 0.07639 -0.05932 0.000001000.00000 75 A49 0.06726 -0.04980 0.000001000.00000 76 A50 0.02827 -0.02495 0.000001000.00000 77 A51 -0.04764 0.02587 0.000001000.00000 78 A52 -0.00635 0.01394 0.000001000.00000 79 A53 -0.01471 0.01362 0.000001000.00000 80 D1 0.00286 0.02208 0.000001000.00000 81 D2 0.00379 0.04245 0.000001000.00000 82 D3 -0.00355 -0.02913 0.000001000.00000 83 D4 -0.00380 -0.02326 0.000001000.00000 84 D5 -0.05106 -0.00189 0.000001000.00000 85 D6 -0.19228 0.11216 0.000001000.00000 86 D7 -0.00264 -0.03987 0.000001000.00000 87 D8 -0.03018 -0.00200 0.000001000.00000 88 D9 -0.19112 0.13798 0.000001000.00000 89 D10 -0.00148 -0.01405 0.000001000.00000 90 D11 -0.02902 0.02382 0.000001000.00000 91 D12 -0.19164 0.13780 0.000001000.00000 92 D13 0.00031 0.02140 0.000001000.00000 93 D14 -0.07498 0.06332 0.000001000.00000 94 D15 0.00211 -0.01495 0.000001000.00000 95 D16 0.19406 -0.13135 0.000001000.00000 96 D17 0.11877 -0.08942 0.000001000.00000 97 D18 -0.11706 0.06461 0.000001000.00000 98 D19 0.07488 -0.05178 0.000001000.00000 99 D20 -0.00040 -0.00986 0.000001000.00000 100 D21 0.03065 -0.00835 0.000001000.00000 101 D22 0.01182 -0.00517 0.000001000.00000 102 D23 0.00980 0.01006 0.000001000.00000 103 D24 0.02555 -0.01579 0.000001000.00000 104 D25 0.00673 -0.01261 0.000001000.00000 105 D26 0.00470 0.00262 0.000001000.00000 106 D27 0.00941 -0.00290 0.000001000.00000 107 D28 -0.00942 0.00028 0.000001000.00000 108 D29 -0.01144 0.01551 0.000001000.00000 109 D30 0.00215 0.00371 0.000001000.00000 110 D31 0.00247 -0.00377 0.000001000.00000 111 D32 -0.05216 0.00954 0.000001000.00000 112 D33 0.19260 -0.11127 0.000001000.00000 113 D34 0.19293 -0.11876 0.000001000.00000 114 D35 0.13829 -0.10545 0.000001000.00000 115 D36 0.02778 -0.00661 0.000001000.00000 116 D37 0.02811 -0.01410 0.000001000.00000 117 D38 -0.01227 0.01480 0.000001000.00000 118 D39 0.00846 0.00957 0.000001000.00000 119 D40 0.00713 0.00833 0.000001000.00000 120 D41 -0.02906 0.01615 0.000001000.00000 121 D42 -0.00833 0.01092 0.000001000.00000 122 D43 -0.00966 0.00968 0.000001000.00000 123 D44 -0.02356 0.00358 0.000001000.00000 124 D45 -0.00283 -0.00164 0.000001000.00000 125 D46 -0.00416 -0.00288 0.000001000.00000 126 D47 0.05936 -0.01032 0.000001000.00000 127 D48 0.07125 -0.03519 0.000001000.00000 128 D49 0.06732 -0.01920 0.000001000.00000 129 D50 -0.01941 -0.02184 0.000001000.00000 130 D51 -0.03298 0.00949 0.000001000.00000 131 D52 -0.01409 -0.03601 0.000001000.00000 132 D53 -0.04473 -0.01194 0.000001000.00000 133 D54 -0.03494 -0.01668 0.000001000.00000 134 D55 -0.03506 -0.05497 0.000001000.00000 135 D56 -0.05643 0.00652 0.000001000.00000 136 D57 -0.04663 0.00177 0.000001000.00000 137 D58 -0.04675 -0.03651 0.000001000.00000 138 D59 -0.05597 0.03217 0.000001000.00000 139 D60 -0.04617 0.02742 0.000001000.00000 140 D61 -0.04629 -0.01086 0.000001000.00000 141 D62 0.08130 -0.02096 0.000001000.00000 142 D63 0.19412 -0.10869 0.000001000.00000 143 D64 0.00935 0.03569 0.000001000.00000 144 D65 0.07591 -0.02359 0.000001000.00000 145 D66 0.18873 -0.11131 0.000001000.00000 146 D67 0.00396 0.03307 0.000001000.00000 147 D68 0.06928 -0.05142 0.000001000.00000 148 D69 0.18210 -0.13915 0.000001000.00000 149 D70 -0.00267 0.00524 0.000001000.00000 150 D71 0.00431 0.02584 0.000001000.00000 151 D72 0.06155 -0.03005 0.000001000.00000 152 D73 -0.11347 0.15920 0.000001000.00000 153 D74 0.00805 -0.01292 0.000001000.00000 154 D75 0.06529 -0.06881 0.000001000.00000 155 D76 -0.10973 0.12044 0.000001000.00000 156 D77 0.00053 -0.00089 0.000001000.00000 157 D78 0.05777 -0.05678 0.000001000.00000 158 D79 -0.11724 0.13246 0.000001000.00000 159 D80 0.07239 -0.01583 0.000001000.00000 160 D81 0.04642 -0.03987 0.000001000.00000 161 D82 0.17917 -0.14686 0.000001000.00000 162 D83 0.15320 -0.17090 0.000001000.00000 163 D84 -0.00135 0.05569 0.000001000.00000 164 D85 -0.02732 0.03166 0.000001000.00000 165 D86 0.00876 0.04409 0.000001000.00000 166 D87 -0.01684 0.02256 0.000001000.00000 167 D88 -0.01359 0.01438 0.000001000.00000 168 D89 -0.03920 -0.00714 0.000001000.00000 169 D90 -0.03664 0.04677 0.000001000.00000 170 D91 -0.15691 0.14079 0.000001000.00000 171 D92 0.03487 -0.01043 0.000001000.00000 172 D93 -0.06580 0.03061 0.000001000.00000 173 D94 -0.18607 0.12462 0.000001000.00000 174 D95 0.00571 -0.02659 0.000001000.00000 RFO step: Lambda0=5.180694678D-06 Lambda=-1.37408442D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00667114 RMS(Int)= 0.00002215 Iteration 2 RMS(Cart)= 0.00002742 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66411 -0.00013 0.00000 -0.00031 -0.00031 2.66380 R2 2.66384 -0.00013 0.00000 -0.00015 -0.00015 2.66369 R3 2.30648 0.00003 0.00000 0.00003 0.00003 2.30651 R4 2.81158 -0.00011 0.00000 0.00026 0.00026 2.81184 R5 2.06423 0.00011 0.00000 0.00030 0.00030 2.06453 R6 2.66664 -0.00013 0.00000 -0.00204 -0.00204 2.66460 R7 4.10197 -0.00046 0.00000 0.00078 0.00077 4.10274 R8 2.06512 -0.00008 0.00000 -0.00051 -0.00051 2.06461 R9 2.81343 -0.00027 0.00000 -0.00127 -0.00127 2.81216 R10 4.09061 -0.00029 0.00000 0.00871 0.00870 4.09931 R11 2.30656 -0.00013 0.00000 -0.00004 -0.00004 2.30653 R12 4.57279 -0.00008 0.00000 -0.00723 -0.00722 4.56557 R13 2.12496 -0.00030 0.00000 -0.00039 -0.00038 2.12458 R14 2.12780 -0.00001 0.00000 0.00033 0.00033 2.12814 R15 2.87546 0.00022 0.00000 0.00094 0.00094 2.87639 R16 2.81586 -0.00014 0.00000 -0.00071 -0.00072 2.81514 R17 2.12423 0.00003 0.00000 -0.00013 -0.00013 2.12410 R18 2.12809 0.00000 0.00000 0.00010 0.00010 2.12819 R19 2.81516 -0.00002 0.00000 -0.00025 -0.00024 2.81492 R20 2.08289 0.00009 0.00000 0.00005 0.00005 2.08294 R21 2.63533 0.00035 0.00000 -0.00020 -0.00020 2.63514 R22 2.07783 -0.00004 0.00000 -0.00010 -0.00010 2.07773 R23 2.63870 -0.00030 0.00000 0.00064 0.00065 2.63935 R24 2.07759 -0.00001 0.00000 0.00014 0.00014 2.07774 R25 2.63718 -0.00024 0.00000 -0.00224 -0.00224 2.63494 R26 2.08292 0.00002 0.00000 0.00001 0.00001 2.08293 A1 1.88355 0.00002 0.00000 0.00018 0.00018 1.88373 A2 2.02637 -0.00002 0.00000 -0.00016 -0.00016 2.02621 A3 1.90335 -0.00004 0.00000 -0.00020 -0.00020 1.90315 A4 2.35346 0.00005 0.00000 0.00035 0.00036 2.35382 A5 2.10299 0.00000 0.00000 -0.00069 -0.00069 2.10230 A6 1.86784 -0.00002 0.00000 -0.00058 -0.00058 1.86727 A7 1.73610 -0.00002 0.00000 0.00195 0.00195 1.73805 A8 2.19864 -0.00004 0.00000 0.00006 0.00006 2.19870 A9 1.56404 0.00006 0.00000 -0.00110 -0.00108 1.56296 A10 1.87365 0.00006 0.00000 0.00177 0.00175 1.87539 A11 2.19882 -0.00008 0.00000 -0.00034 -0.00035 2.19847 A12 1.86604 0.00004 0.00000 0.00142 0.00141 1.86745 A13 1.87608 0.00005 0.00000 -0.00104 -0.00106 1.87502 A14 2.09939 0.00001 0.00000 0.00202 0.00201 2.10140 A15 1.56425 0.00002 0.00000 -0.00053 -0.00052 1.56373 A16 1.74412 -0.00003 0.00000 -0.00466 -0.00467 1.73946 A17 1.90373 0.00000 0.00000 -0.00081 -0.00081 1.90293 A18 2.02592 0.00005 0.00000 0.00082 0.00083 2.02676 A19 1.54835 0.00004 0.00000 -0.01116 -0.01116 1.53719 A20 2.35352 -0.00005 0.00000 -0.00002 -0.00003 2.35349 A21 1.60916 0.00003 0.00000 0.00177 0.00174 1.61090 A22 1.55411 -0.00004 0.00000 0.00697 0.00699 1.56110 A23 1.85662 -0.00005 0.00000 -0.00157 -0.00157 1.85505 A24 1.91924 0.00002 0.00000 0.00149 0.00150 1.92074 A25 1.92252 0.00006 0.00000 0.00114 0.00114 1.92365 A26 1.90668 0.00000 0.00000 -0.00173 -0.00173 1.90496 A27 1.87365 -0.00002 0.00000 -0.00050 -0.00050 1.87315 A28 1.98043 -0.00001 0.00000 0.00091 0.00089 1.98132 A29 1.86192 -0.00012 0.00000 0.00273 0.00271 1.86463 A30 1.91982 0.00002 0.00000 0.00035 0.00036 1.92018 A31 1.90629 -0.00001 0.00000 -0.00097 -0.00097 1.90532 A32 1.98099 -0.00003 0.00000 0.00024 0.00022 1.98121 A33 1.85388 0.00002 0.00000 0.00097 0.00097 1.85485 A34 1.92396 -0.00002 0.00000 0.00037 0.00037 1.92432 A35 1.87393 0.00002 0.00000 -0.00096 -0.00095 1.87298 A36 1.74129 0.00005 0.00000 -0.00027 -0.00028 1.74101 A37 1.70409 0.00003 0.00000 -0.00143 -0.00142 1.70267 A38 1.61676 -0.00003 0.00000 0.00120 0.00120 1.61796 A39 2.02068 0.00007 0.00000 0.00174 0.00174 2.02243 A40 2.09127 -0.00015 0.00000 -0.00184 -0.00184 2.08943 A41 2.10239 0.00007 0.00000 0.00025 0.00025 2.10264 A42 2.10747 0.00003 0.00000 0.00032 0.00033 2.10779 A43 2.06101 -0.00001 0.00000 0.00056 0.00055 2.06156 A44 2.10210 -0.00002 0.00000 -0.00080 -0.00080 2.10129 A45 2.10243 -0.00009 0.00000 -0.00110 -0.00110 2.10133 A46 2.06042 0.00014 0.00000 0.00109 0.00109 2.06150 A47 2.10769 -0.00005 0.00000 0.00015 0.00015 2.10785 A48 1.74404 -0.00001 0.00000 -0.00232 -0.00234 1.74170 A49 1.62193 -0.00001 0.00000 -0.00265 -0.00264 1.61929 A50 1.70097 0.00011 0.00000 0.00121 0.00121 1.70219 A51 2.08798 0.00000 0.00000 0.00107 0.00106 2.08904 A52 2.02284 -0.00005 0.00000 -0.00074 -0.00074 2.02209 A53 2.10154 0.00001 0.00000 0.00121 0.00122 2.10276 D1 3.11730 0.00001 0.00000 0.00068 0.00069 3.11799 D2 -0.02155 0.00001 0.00000 0.00106 0.00106 -0.02048 D3 0.02065 -0.00002 0.00000 0.00004 0.00004 0.02069 D4 -3.11768 0.00000 0.00000 0.00033 0.00032 -3.11736 D5 1.62429 0.00002 0.00000 -0.00194 -0.00196 1.62233 D6 2.68929 -0.00012 0.00000 -0.00406 -0.00406 2.68523 D7 0.01419 -0.00001 0.00000 -0.00181 -0.00181 0.01238 D8 -1.93269 -0.00005 0.00000 -0.00433 -0.00431 -1.93700 D9 -0.44882 -0.00010 0.00000 -0.00358 -0.00358 -0.45240 D10 -3.12393 0.00001 0.00000 -0.00133 -0.00133 -3.12526 D11 1.21238 -0.00004 0.00000 -0.00385 -0.00383 1.20855 D12 2.62916 -0.00004 0.00000 0.00859 0.00859 2.63775 D13 -0.00143 0.00000 0.00000 0.00177 0.00177 0.00034 D14 -1.86106 -0.00001 0.00000 0.00686 0.00686 -1.85420 D15 -0.01306 0.00006 0.00000 0.01127 0.01127 -0.00179 D16 -2.64365 0.00010 0.00000 0.00446 0.00445 -2.63920 D17 1.77990 0.00009 0.00000 0.00955 0.00955 1.78945 D18 -1.80366 -0.00005 0.00000 0.01126 0.01125 -1.79241 D19 1.84893 -0.00001 0.00000 0.00445 0.00443 1.85337 D20 -0.01070 -0.00002 0.00000 0.00953 0.00953 -0.00117 D21 0.87890 0.00003 0.00000 -0.00675 -0.00675 0.87215 D22 -1.17925 -0.00006 0.00000 -0.00813 -0.00812 -1.18738 D23 2.98845 -0.00013 0.00000 -0.00841 -0.00841 2.98004 D24 2.98875 0.00004 0.00000 -0.00748 -0.00748 2.98126 D25 0.93059 -0.00005 0.00000 -0.00886 -0.00886 0.92173 D26 -1.18489 -0.00012 0.00000 -0.00914 -0.00914 -1.19404 D27 -1.06340 0.00004 0.00000 -0.00743 -0.00743 -1.07083 D28 -3.12155 -0.00005 0.00000 -0.00880 -0.00881 -3.13036 D29 1.04615 -0.00012 0.00000 -0.00909 -0.00909 1.03705 D30 -0.01177 0.00001 0.00000 -0.00118 -0.00118 -0.01295 D31 3.12569 0.00000 0.00000 -0.00154 -0.00153 3.12416 D32 -1.57208 -0.00003 0.00000 0.01005 0.01007 -1.56201 D33 -2.67730 0.00008 0.00000 -0.00671 -0.00672 -2.68403 D34 0.46016 0.00007 0.00000 -0.00707 -0.00707 0.45308 D35 2.04558 0.00004 0.00000 0.00452 0.00452 2.05010 D36 1.94038 0.00007 0.00000 -0.00374 -0.00375 1.93664 D37 -1.20534 0.00005 0.00000 -0.00410 -0.00410 -1.20944 D38 1.08045 0.00003 0.00000 -0.00767 -0.00767 1.07278 D39 -1.02735 0.00003 0.00000 -0.00777 -0.00776 -1.03512 D40 3.14068 0.00000 0.00000 -0.00869 -0.00868 3.13200 D41 -2.97085 -0.00004 0.00000 -0.00850 -0.00850 -2.97934 D42 1.20454 -0.00003 0.00000 -0.00860 -0.00860 1.19594 D43 -0.91061 -0.00006 0.00000 -0.00951 -0.00951 -0.92012 D44 -0.86387 -0.00002 0.00000 -0.00700 -0.00699 -0.87086 D45 -2.97167 -0.00002 0.00000 -0.00710 -0.00709 -2.97876 D46 1.19637 -0.00005 0.00000 -0.00801 -0.00801 1.18836 D47 -1.81905 -0.00001 0.00000 -0.01133 -0.01135 -1.83040 D48 0.08411 -0.00001 0.00000 -0.01252 -0.01254 0.07157 D49 2.43760 -0.00005 0.00000 -0.01226 -0.01224 2.42536 D50 -2.77275 -0.00001 0.00000 0.00685 0.00685 -2.76590 D51 1.44779 0.00001 0.00000 0.00901 0.00900 1.45678 D52 -0.74749 -0.00003 0.00000 0.00596 0.00596 -0.74153 D53 -0.00994 -0.00006 0.00000 0.00913 0.00914 -0.00081 D54 2.01833 -0.00002 0.00000 0.00995 0.00995 2.02828 D55 -2.17465 -0.00002 0.00000 0.00820 0.00822 -2.16644 D56 -2.04141 0.00000 0.00000 0.01118 0.01117 -2.03023 D57 -0.01314 0.00003 0.00000 0.01199 0.01199 -0.00115 D58 2.07707 0.00004 0.00000 0.01025 0.01025 2.08732 D59 2.15202 0.00003 0.00000 0.01244 0.01244 2.16446 D60 -2.10289 0.00007 0.00000 0.01325 0.01325 -2.08964 D61 -0.01269 0.00007 0.00000 0.01151 0.01151 -0.00117 D62 1.01434 0.00010 0.00000 -0.00266 -0.00266 1.01168 D63 2.74506 0.00009 0.00000 -0.00691 -0.00691 2.73815 D64 -0.79004 0.00000 0.00000 -0.00257 -0.00257 -0.79261 D65 3.02888 0.00007 0.00000 -0.00421 -0.00420 3.02467 D66 -1.52359 0.00005 0.00000 -0.00845 -0.00845 -1.53205 D67 1.22449 -0.00004 0.00000 -0.00412 -0.00411 1.22038 D68 -1.14584 0.00004 0.00000 -0.00616 -0.00616 -1.15200 D69 0.58488 0.00002 0.00000 -0.01041 -0.01041 0.57446 D70 -2.95022 -0.00006 0.00000 -0.00607 -0.00607 -2.95629 D71 1.15786 -0.00009 0.00000 -0.00583 -0.00584 1.15202 D72 2.96371 -0.00001 0.00000 -0.00711 -0.00711 2.95660 D73 -0.56595 -0.00004 0.00000 -0.00661 -0.00660 -0.57255 D74 -1.00460 -0.00007 0.00000 -0.00676 -0.00676 -1.01136 D75 0.80125 0.00000 0.00000 -0.00803 -0.00803 0.79322 D76 -2.72841 -0.00003 0.00000 -0.00753 -0.00752 -2.73593 D77 -3.01680 -0.00010 0.00000 -0.00757 -0.00757 -3.02437 D78 -1.21095 -0.00002 0.00000 -0.00884 -0.00884 -1.21980 D79 1.54257 -0.00005 0.00000 -0.00834 -0.00834 1.53424 D80 1.77703 0.00003 0.00000 -0.00012 -0.00011 1.77692 D81 -1.19534 0.00004 0.00000 -0.00056 -0.00055 -1.19589 D82 -2.71135 0.00004 0.00000 -0.00005 -0.00005 -2.71140 D83 0.59946 0.00005 0.00000 -0.00048 -0.00049 0.59897 D84 0.02385 0.00000 0.00000 0.00078 0.00078 0.02463 D85 -2.94853 0.00002 0.00000 0.00034 0.00035 -2.94818 D86 2.97082 0.00000 0.00000 0.00296 0.00296 2.97378 D87 -0.00187 -0.00001 0.00000 0.00198 0.00198 0.00011 D88 -0.00209 0.00001 0.00000 0.00241 0.00241 0.00032 D89 -2.97478 0.00000 0.00000 0.00143 0.00143 -2.97335 D90 1.19756 -0.00009 0.00000 -0.00083 -0.00084 1.19672 D91 -0.60293 -0.00007 0.00000 0.00326 0.00326 -0.59967 D92 2.95011 0.00003 0.00000 -0.00083 -0.00083 2.94927 D93 -1.77460 -0.00009 0.00000 -0.00169 -0.00170 -1.77630 D94 2.70809 -0.00007 0.00000 0.00240 0.00241 2.71050 D95 -0.02205 0.00003 0.00000 -0.00169 -0.00169 -0.02374 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.030960 0.001800 NO RMS Displacement 0.006671 0.001200 NO Predicted change in Energy=-4.315762D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.488003 -1.258779 1.139866 2 6 0 -2.773176 0.100367 0.898134 3 8 0 -3.394571 0.682320 1.772749 4 6 0 -2.217182 0.484774 -0.427436 5 1 0 -2.657931 1.307499 -0.995260 6 6 0 -1.615147 -0.668286 -0.971704 7 1 0 -1.509365 -0.895736 -2.035062 8 6 0 -1.800243 -1.764062 0.018016 9 8 0 -1.501158 -2.946711 0.058760 10 6 0 0.679028 -0.305085 0.649701 11 1 0 0.267713 -1.226423 1.145645 12 1 0 1.781683 -0.289052 0.878035 13 6 0 0.029108 0.938915 1.238703 14 1 0 -0.711684 0.647042 2.032094 15 1 0 0.815874 1.558374 1.754046 16 6 0 -0.622409 1.808274 0.219575 17 1 0 -1.257382 2.618537 0.613567 18 6 0 -0.082750 1.893053 -1.063423 19 1 0 -0.262437 2.777134 -1.691897 20 6 0 0.512953 0.751169 -1.603757 21 1 0 0.808095 0.725692 -2.662589 22 6 0 0.533749 -0.408153 -0.829319 23 1 0 0.825856 -1.373038 -1.274967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409623 0.000000 3 O 2.233892 1.220554 0.000000 4 C 2.360034 1.487963 2.503214 0.000000 5 H 3.342668 2.248420 2.931785 1.092502 0.000000 6 C 2.359935 2.329840 3.538716 1.410043 2.234207 7 H 3.342110 3.345606 4.532514 2.234116 2.693444 8 C 1.409565 2.279759 3.406722 2.330135 3.346169 9 O 2.234226 3.406943 4.437638 3.538950 4.532923 10 C 3.343632 3.484799 4.339402 3.189379 4.054827 11 H 2.755912 3.326956 4.177186 3.402570 4.423079 12 H 4.386245 4.571519 5.342067 4.277147 5.076257 13 C 3.342975 2.944817 3.474569 2.833387 3.513777 14 H 2.753822 2.415465 2.695624 2.888277 3.659093 15 H 4.385108 3.967323 4.300659 3.887275 4.437223 16 C 3.705967 2.828991 3.371202 2.171077 2.422798 17 H 4.101829 2.952929 3.108089 2.560830 2.503734 18 C 4.535832 3.781510 4.525251 2.635057 2.641794 19 H 5.409309 4.491899 5.118817 3.267232 2.895431 20 C 4.535757 4.181106 5.164714 2.984684 3.276321 21 H 5.409348 5.088740 6.110360 3.769118 3.889964 22 C 3.705704 3.765427 4.836485 2.920009 3.627371 23 H 4.101967 4.454921 5.596881 3.664677 4.404576 6 7 8 9 10 6 C 0.000000 7 H 1.092544 0.000000 8 C 1.488130 2.248050 0.000000 9 O 2.503212 2.930982 1.220562 0.000000 10 C 2.832685 3.513671 2.945237 3.475717 0.000000 11 H 2.887879 3.658449 2.415997 2.696222 1.124279 12 H 3.886361 4.436800 3.968057 4.302489 1.126162 13 C 3.189446 4.055906 3.484635 4.339593 1.522122 14 H 3.401343 4.422467 3.324889 4.175210 2.179824 15 H 4.277568 5.078063 4.571263 5.342136 2.170434 16 C 2.921989 3.630667 3.766895 4.838175 2.518935 17 H 3.666645 4.407816 4.456069 5.598145 3.506930 18 C 2.986152 3.279733 4.182556 5.166671 2.889102 19 H 3.770865 3.893914 5.090296 6.112416 3.983656 20 C 2.634986 2.643499 3.782513 4.527131 2.494258 21 H 3.267164 2.897143 4.493099 5.121028 3.471372 22 C 2.169261 2.421955 2.829131 3.372508 1.489708 23 H 2.558738 2.501763 2.953150 3.109705 2.205999 11 12 13 14 15 11 H 0.000000 12 H 1.800662 0.000000 13 C 2.180431 2.170138 0.000000 14 H 2.292352 2.902585 1.124025 0.000000 15 H 2.902710 2.261230 1.126192 1.800352 0.000000 16 C 3.295346 3.257607 1.489591 2.154450 2.117949 17 H 4.170460 4.214253 2.206124 2.489338 2.592881 18 C 3.838480 3.465105 2.494529 3.395633 2.976183 19 H 4.935704 4.492714 3.471666 4.313610 3.810861 20 C 3.395618 2.975067 2.889452 3.837967 3.466725 21 H 4.313399 3.809671 3.984013 4.935176 4.494450 22 C 2.154257 2.118155 2.519120 3.294271 3.258925 23 H 2.488450 2.593077 3.506918 4.169101 4.215234 16 17 18 19 20 16 C 0.000000 17 H 1.102246 0.000000 18 C 1.394454 2.172183 0.000000 19 H 2.173016 2.515995 1.099485 0.000000 20 C 2.393963 3.396715 1.396683 2.171068 0.000000 21 H 3.394877 4.310714 2.171098 2.509322 1.099492 22 C 2.710983 3.801437 2.393830 3.394703 1.394350 23 H 3.801562 4.882532 3.396714 4.310702 2.172157 21 22 23 21 H 0.000000 22 C 2.172958 0.000000 23 H 2.516044 1.102240 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.074988 0.001703 0.277119 2 6 0 -1.423898 1.140741 -0.238352 3 8 0 -1.885864 2.220128 0.095208 4 6 0 -0.291380 0.704575 -1.099279 5 1 0 0.068719 1.345614 -1.907338 6 6 0 -0.292631 -0.705467 -1.098528 7 1 0 0.064957 -1.347827 -1.906709 8 6 0 -1.426276 -1.139016 -0.237473 9 8 0 -1.890418 -2.217507 0.095993 10 6 0 0.966052 -0.761899 1.438526 11 1 0 -0.044821 -1.147214 1.744586 12 1 0 1.693288 -1.131676 2.214821 13 6 0 0.966413 0.760223 1.439016 14 1 0 -0.044503 1.145138 1.744504 15 1 0 1.692860 1.129554 2.216304 16 6 0 1.372168 1.354881 0.134936 17 1 0 1.213727 2.440746 0.031302 18 6 0 2.307381 0.697310 -0.663487 19 1 0 2.916201 1.253470 -1.390736 20 6 0 2.306294 -0.699373 -0.664131 21 1 0 2.914471 -1.255851 -1.391686 22 6 0 1.370008 -1.356101 0.133546 23 1 0 1.210481 -2.441784 0.029743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202144 0.8806418 0.6752362 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5565220183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002588 -0.000052 0.001970 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504181313227E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000162333 -0.000199934 0.000081182 2 6 -0.000053424 0.000034566 0.000096182 3 8 0.000076485 0.000007563 -0.000001165 4 6 0.000017628 0.000106972 -0.000042283 5 1 -0.000090979 0.000004793 -0.000011985 6 6 0.000046313 0.000023732 -0.000203688 7 1 -0.000034737 -0.000027403 -0.000064363 8 6 0.000022335 -0.000030172 0.000017291 9 8 0.000032005 0.000122732 0.000069999 10 6 -0.000007460 -0.000112429 0.000111658 11 1 0.000046760 0.000169614 -0.000016619 12 1 -0.000002565 -0.000011945 -0.000003868 13 6 0.000066727 -0.000065819 0.000064374 14 1 -0.000005993 0.000006000 0.000000686 15 1 0.000013214 -0.000023350 -0.000011718 16 6 -0.000067526 0.000000694 -0.000185854 17 1 0.000021524 0.000003095 0.000017267 18 6 -0.000023083 0.000055316 0.000134821 19 1 -0.000010965 0.000001117 0.000003909 20 6 0.000075113 0.000039690 -0.000060251 21 1 -0.000018810 -0.000007067 -0.000003768 22 6 0.000020405 -0.000090330 0.000013740 23 1 0.000039367 -0.000007433 -0.000005546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203688 RMS 0.000070296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145470 RMS 0.000035121 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 15 16 17 18 19 20 21 22 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07135 0.00127 0.00380 0.00671 0.01174 Eigenvalues --- 0.01374 0.01499 0.01774 0.01879 0.02188 Eigenvalues --- 0.02451 0.02694 0.02873 0.03254 0.03429 Eigenvalues --- 0.03740 0.03898 0.03999 0.04603 0.04770 Eigenvalues --- 0.04884 0.04990 0.05271 0.05824 0.06806 Eigenvalues --- 0.07426 0.08134 0.08583 0.09359 0.10004 Eigenvalues --- 0.10278 0.10854 0.11011 0.11926 0.13274 Eigenvalues --- 0.14648 0.15444 0.16513 0.19138 0.22089 Eigenvalues --- 0.26392 0.30570 0.31605 0.32068 0.32772 Eigenvalues --- 0.33518 0.33960 0.34491 0.34789 0.34852 Eigenvalues --- 0.35621 0.36509 0.36826 0.37333 0.40206 Eigenvalues --- 0.42731 0.44723 0.49025 0.51466 0.55894 Eigenvalues --- 0.65251 1.17762 1.187511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.57358 0.43192 -0.17090 0.15893 -0.14686 D91 D69 R6 D12 D9 1 0.14080 -0.13944 -0.13834 0.13799 0.13756 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00982 0.01360 0.00001 -0.07135 2 R2 -0.00242 0.01404 -0.00002 0.00127 3 R3 0.00055 -0.00005 0.00001 0.00380 4 R4 0.00250 -0.01428 0.00002 0.00671 5 R5 0.01264 -0.02546 0.00000 0.01174 6 R6 0.06730 -0.13834 -0.00001 0.01374 7 R7 -0.26565 0.57358 0.00011 0.01499 8 R8 0.01263 -0.01292 0.00000 0.01774 9 R9 0.00294 0.00308 0.00000 0.01879 10 R10 -0.22946 0.43192 0.00001 0.02188 11 R11 0.00053 0.00061 -0.00002 0.02451 12 R12 0.37095 0.04997 0.00003 0.02694 13 R13 0.00831 -0.00732 0.00001 0.02873 14 R14 -0.00246 0.00199 -0.00004 0.03254 15 R15 0.00953 0.00607 0.00002 0.03429 16 R16 0.02057 -0.01875 -0.00001 0.03740 17 R17 -0.00133 -0.00166 0.00000 0.03898 18 R18 -0.00300 0.00573 0.00000 0.03999 19 R19 0.02777 -0.04447 0.00001 0.04603 20 R20 0.00723 -0.00542 0.00002 0.04770 21 R21 0.05774 -0.13706 -0.00002 0.04884 22 R22 -0.00280 0.00231 0.00001 0.04990 23 R23 -0.03434 0.10644 -0.00003 0.05271 24 R24 -0.00280 0.00079 -0.00005 0.05824 25 R25 0.05686 -0.11590 0.00008 0.06806 26 R26 0.00723 -0.00153 0.00003 0.07426 27 A1 0.01052 -0.01430 -0.00001 0.08134 28 A2 -0.00059 0.00538 0.00003 0.08583 29 A3 0.00414 -0.01392 -0.00001 0.09359 30 A4 -0.00356 0.00847 0.00009 0.10004 31 A5 -0.03133 0.01052 -0.00005 0.10278 32 A6 -0.00620 0.02499 0.00000 0.10854 33 A7 0.06729 -0.06812 0.00000 0.11011 34 A8 -0.05477 0.03914 0.00008 0.11926 35 A9 0.10800 -0.06365 -0.00004 0.13274 36 A10 0.00209 -0.01698 -0.00006 0.14648 37 A11 -0.05456 0.02492 0.00003 0.15444 38 A12 -0.01697 0.02764 0.00006 0.16513 39 A13 0.00191 0.00007 -0.00001 0.19138 40 A14 -0.02202 0.00485 0.00012 0.22089 41 A15 0.10652 -0.06566 0.00002 0.26392 42 A16 0.07263 -0.04717 0.00004 0.30570 43 A17 0.00859 -0.02354 0.00008 0.31605 44 A18 -0.00553 0.00767 0.00000 0.32068 45 A19 0.07479 -0.01404 -0.00007 0.32772 46 A20 -0.00306 0.01585 0.00009 0.33518 47 A21 -0.06814 0.02985 0.00008 0.33960 48 A22 0.00834 -0.01308 0.00003 0.34491 49 A23 -0.00453 -0.00180 -0.00004 0.34789 50 A24 0.02982 -0.00443 0.00009 0.34852 51 A25 -0.01248 0.02195 -0.00003 0.35621 52 A26 0.00043 -0.02321 0.00003 0.36509 53 A27 0.01193 -0.02030 -0.00002 0.36826 54 A28 -0.02441 0.02505 0.00008 0.37333 55 A29 -0.09782 0.04819 -0.00003 0.40206 56 A30 0.00651 0.00875 -0.00014 0.42731 57 A31 -0.00038 -0.01295 0.00011 0.44723 58 A32 -0.01215 0.01996 0.00013 0.49025 59 A33 0.00507 -0.00187 -0.00003 0.51466 60 A34 -0.00437 0.01633 0.00013 0.55894 61 A35 0.00645 -0.03311 0.00015 0.65251 62 A36 0.05740 -0.07653 -0.00006 1.17762 63 A37 0.02279 -0.01781 -0.00008 1.18751 64 A38 0.08031 -0.08398 0.000001000.00000 65 A39 -0.00138 0.01899 0.000001000.00000 66 A40 -0.04651 0.04822 0.000001000.00000 67 A41 -0.01564 0.00288 0.000001000.00000 68 A42 -0.00692 0.01765 0.000001000.00000 69 A43 -0.01795 0.02612 0.000001000.00000 70 A44 0.02825 -0.03960 0.000001000.00000 71 A45 0.02850 -0.03602 0.000001000.00000 72 A46 -0.01868 0.02112 0.000001000.00000 73 A47 -0.00597 0.01778 0.000001000.00000 74 A48 0.07693 -0.05996 0.000001000.00000 75 A49 0.06704 -0.04939 0.000001000.00000 76 A50 0.02736 -0.02495 0.000001000.00000 77 A51 -0.04710 0.02553 0.000001000.00000 78 A52 -0.00608 0.01386 0.000001000.00000 79 A53 -0.01459 0.01358 0.000001000.00000 80 D1 0.00269 0.02282 0.000001000.00000 81 D2 0.00359 0.04335 0.000001000.00000 82 D3 -0.00341 -0.03007 0.000001000.00000 83 D4 -0.00366 -0.02462 0.000001000.00000 84 D5 -0.04998 -0.00278 0.000001000.00000 85 D6 -0.19079 0.11153 0.000001000.00000 86 D7 -0.00242 -0.04044 0.000001000.00000 87 D8 -0.02946 -0.00257 0.000001000.00000 88 D9 -0.18966 0.13756 0.000001000.00000 89 D10 -0.00128 -0.01441 0.000001000.00000 90 D11 -0.02832 0.02346 0.000001000.00000 91 D12 -0.19178 0.13799 0.000001000.00000 92 D13 0.00016 0.02143 0.000001000.00000 93 D14 -0.07530 0.06298 0.000001000.00000 94 D15 0.00072 -0.01456 0.000001000.00000 95 D16 0.19266 -0.13112 0.000001000.00000 96 D17 0.11721 -0.08957 0.000001000.00000 97 D18 -0.11779 0.06478 0.000001000.00000 98 D19 0.07416 -0.05178 0.000001000.00000 99 D20 -0.00130 -0.01022 0.000001000.00000 100 D21 0.03124 -0.00846 0.000001000.00000 101 D22 0.01277 -0.00505 0.000001000.00000 102 D23 0.01084 0.00986 0.000001000.00000 103 D24 0.02623 -0.01620 0.000001000.00000 104 D25 0.00776 -0.01279 0.000001000.00000 105 D26 0.00583 0.00211 0.000001000.00000 106 D27 0.01022 -0.00309 0.000001000.00000 107 D28 -0.00825 0.00032 0.000001000.00000 108 D29 -0.01018 0.01522 0.000001000.00000 109 D30 0.00216 0.00427 0.000001000.00000 110 D31 0.00247 -0.00269 0.000001000.00000 111 D32 -0.05383 0.00962 0.000001000.00000 112 D33 0.19266 -0.11093 0.000001000.00000 113 D34 0.19297 -0.11788 0.000001000.00000 114 D35 0.13668 -0.10558 0.000001000.00000 115 D36 0.02789 -0.00594 0.000001000.00000 116 D37 0.02819 -0.01289 0.000001000.00000 117 D38 -0.01135 0.01480 0.000001000.00000 118 D39 0.00937 0.00948 0.000001000.00000 119 D40 0.00814 0.00815 0.000001000.00000 120 D41 -0.02775 0.01584 0.000001000.00000 121 D42 -0.00702 0.01052 0.000001000.00000 122 D43 -0.00825 0.00919 0.000001000.00000 123 D44 -0.02274 0.00364 0.000001000.00000 124 D45 -0.00201 -0.00168 0.000001000.00000 125 D46 -0.00324 -0.00301 0.000001000.00000 126 D47 0.06153 -0.01185 0.000001000.00000 127 D48 0.07392 -0.03650 0.000001000.00000 128 D49 0.06946 -0.02046 0.000001000.00000 129 D50 -0.02113 -0.02144 0.000001000.00000 130 D51 -0.03473 0.00947 0.000001000.00000 131 D52 -0.01587 -0.03529 0.000001000.00000 132 D53 -0.04645 -0.01142 0.000001000.00000 133 D54 -0.03686 -0.01619 0.000001000.00000 134 D55 -0.03682 -0.05431 0.000001000.00000 135 D56 -0.05815 0.00668 0.000001000.00000 136 D57 -0.04856 0.00192 0.000001000.00000 137 D58 -0.04852 -0.03620 0.000001000.00000 138 D59 -0.05777 0.03243 0.000001000.00000 139 D60 -0.04818 0.02766 0.000001000.00000 140 D61 -0.04814 -0.01046 0.000001000.00000 141 D62 0.08187 -0.02202 0.000001000.00000 142 D63 0.19510 -0.10984 0.000001000.00000 143 D64 0.01073 0.03493 0.000001000.00000 144 D65 0.07663 -0.02402 0.000001000.00000 145 D66 0.18986 -0.11184 0.000001000.00000 146 D67 0.00549 0.03293 0.000001000.00000 147 D68 0.07025 -0.05163 0.000001000.00000 148 D69 0.18348 -0.13944 0.000001000.00000 149 D70 -0.00089 0.00533 0.000001000.00000 150 D71 0.00530 0.02617 0.000001000.00000 151 D72 0.06206 -0.03004 0.000001000.00000 152 D73 -0.11202 0.15893 0.000001000.00000 153 D74 0.00906 -0.01271 0.000001000.00000 154 D75 0.06582 -0.06892 0.000001000.00000 155 D76 -0.10826 0.12005 0.000001000.00000 156 D77 0.00173 -0.00058 0.000001000.00000 157 D78 0.05849 -0.05679 0.000001000.00000 158 D79 -0.11559 0.13218 0.000001000.00000 159 D80 0.07164 -0.01624 0.000001000.00000 160 D81 0.04635 -0.04028 0.000001000.00000 161 D82 0.17810 -0.14686 0.000001000.00000 162 D83 0.15281 -0.17090 0.000001000.00000 163 D84 -0.00134 0.05513 0.000001000.00000 164 D85 -0.02663 0.03109 0.000001000.00000 165 D86 0.00765 0.04386 0.000001000.00000 166 D87 -0.01725 0.02280 0.000001000.00000 167 D88 -0.01403 0.01419 0.000001000.00000 168 D89 -0.03894 -0.00687 0.000001000.00000 169 D90 -0.03610 0.04610 0.000001000.00000 170 D91 -0.15720 0.14080 0.000001000.00000 171 D92 0.03435 -0.01097 0.000001000.00000 172 D93 -0.06455 0.03036 0.000001000.00000 173 D94 -0.18566 0.12506 0.000001000.00000 174 D95 0.00590 -0.02671 0.000001000.00000 RFO step: Lambda0=9.873224738D-10 Lambda=-2.08569187D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158798 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66380 0.00009 0.00000 0.00010 0.00009 2.66390 R2 2.66369 0.00006 0.00000 0.00002 0.00002 2.66372 R3 2.30651 -0.00004 0.00000 -0.00004 -0.00004 2.30647 R4 2.81184 0.00013 0.00000 0.00055 0.00055 2.81239 R5 2.06453 0.00005 0.00000 0.00018 0.00018 2.06471 R6 2.66460 0.00008 0.00000 -0.00002 -0.00002 2.66458 R7 4.10274 0.00003 0.00000 -0.00061 -0.00061 4.10214 R8 2.06461 0.00006 0.00000 0.00006 0.00006 2.06467 R9 2.81216 0.00011 0.00000 0.00023 0.00023 2.81239 R10 4.09931 0.00006 0.00000 0.00242 0.00242 4.10173 R11 2.30653 -0.00011 0.00000 -0.00005 -0.00005 2.30648 R12 4.56557 0.00004 0.00000 -0.00014 -0.00014 4.56543 R13 2.12458 -0.00015 0.00000 -0.00045 -0.00045 2.12413 R14 2.12814 0.00000 0.00000 0.00003 0.00003 2.12817 R15 2.87639 -0.00006 0.00000 -0.00007 -0.00008 2.87632 R16 2.81514 0.00006 0.00000 0.00008 0.00008 2.81522 R17 2.12410 0.00000 0.00000 -0.00007 -0.00007 2.12403 R18 2.12819 -0.00001 0.00000 -0.00003 -0.00003 2.12816 R19 2.81492 0.00010 0.00000 0.00030 0.00030 2.81521 R20 2.08294 0.00000 0.00000 -0.00001 -0.00001 2.08294 R21 2.63514 -0.00008 0.00000 -0.00035 -0.00035 2.63478 R22 2.07773 0.00000 0.00000 0.00001 0.00001 2.07773 R23 2.63935 0.00008 0.00000 0.00030 0.00030 2.63965 R24 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R25 2.63494 0.00008 0.00000 -0.00008 -0.00008 2.63486 R26 2.08293 0.00002 0.00000 0.00000 0.00000 2.08293 A1 1.88373 -0.00006 0.00000 -0.00014 -0.00014 1.88359 A2 2.02621 -0.00001 0.00000 0.00006 0.00006 2.02627 A3 1.90315 0.00003 0.00000 0.00009 0.00009 1.90325 A4 2.35382 -0.00003 0.00000 -0.00016 -0.00016 2.35366 A5 2.10230 -0.00001 0.00000 -0.00075 -0.00075 2.10155 A6 1.86727 0.00000 0.00000 -0.00009 -0.00009 1.86717 A7 1.73805 -0.00001 0.00000 0.00080 0.00080 1.73885 A8 2.19870 0.00001 0.00000 0.00011 0.00011 2.19881 A9 1.56296 0.00004 0.00000 0.00051 0.00051 1.56347 A10 1.87539 -0.00004 0.00000 0.00009 0.00009 1.87549 A11 2.19847 0.00002 0.00000 0.00027 0.00027 2.19874 A12 1.86745 -0.00005 0.00000 -0.00003 -0.00003 1.86742 A13 1.87502 0.00002 0.00000 -0.00014 -0.00014 1.87488 A14 2.10140 0.00003 0.00000 0.00034 0.00034 2.10174 A15 1.56373 0.00002 0.00000 0.00037 0.00037 1.56410 A16 1.73946 -0.00004 0.00000 -0.00149 -0.00149 1.73796 A17 1.90293 0.00008 0.00000 0.00022 0.00022 1.90314 A18 2.02676 -0.00008 0.00000 -0.00045 -0.00045 2.02631 A19 1.53719 0.00003 0.00000 -0.00178 -0.00178 1.53540 A20 2.35349 0.00000 0.00000 0.00024 0.00024 2.35373 A21 1.61090 0.00001 0.00000 0.00052 0.00052 1.61141 A22 1.56110 -0.00003 0.00000 0.00001 0.00001 1.56111 A23 1.85505 0.00000 0.00000 0.00035 0.00035 1.85540 A24 1.92074 -0.00003 0.00000 -0.00031 -0.00031 1.92043 A25 1.92365 0.00002 0.00000 0.00046 0.00046 1.92411 A26 1.90496 0.00001 0.00000 -0.00018 -0.00018 1.90478 A27 1.87315 -0.00001 0.00000 -0.00040 -0.00040 1.87275 A28 1.98132 0.00000 0.00000 0.00009 0.00009 1.98141 A29 1.86463 0.00002 0.00000 0.00045 0.00045 1.86508 A30 1.92018 0.00000 0.00000 0.00007 0.00007 1.92025 A31 1.90532 -0.00002 0.00000 -0.00018 -0.00017 1.90515 A32 1.98121 0.00002 0.00000 0.00001 0.00001 1.98122 A33 1.85485 0.00001 0.00000 -0.00007 -0.00007 1.85479 A34 1.92432 -0.00001 0.00000 -0.00001 -0.00001 1.92432 A35 1.87298 0.00001 0.00000 0.00017 0.00017 1.87315 A36 1.74101 0.00001 0.00000 0.00018 0.00018 1.74119 A37 1.70267 -0.00001 0.00000 0.00004 0.00004 1.70271 A38 1.61796 0.00003 0.00000 0.00073 0.00073 1.61869 A39 2.02243 -0.00001 0.00000 -0.00031 -0.00031 2.02212 A40 2.08943 -0.00001 0.00000 -0.00034 -0.00034 2.08909 A41 2.10264 0.00001 0.00000 0.00028 0.00028 2.10292 A42 2.10779 -0.00002 0.00000 -0.00002 -0.00002 2.10777 A43 2.06156 0.00002 0.00000 0.00010 0.00010 2.06167 A44 2.10129 0.00000 0.00000 -0.00009 -0.00009 2.10120 A45 2.10133 0.00001 0.00000 -0.00014 -0.00014 2.10119 A46 2.06150 -0.00003 0.00000 0.00000 0.00000 2.06150 A47 2.10785 0.00001 0.00000 0.00001 0.00001 2.10786 A48 1.74170 0.00001 0.00000 -0.00008 -0.00008 1.74161 A49 1.61929 -0.00001 0.00000 -0.00080 -0.00080 1.61849 A50 1.70219 0.00002 0.00000 -0.00016 -0.00016 1.70203 A51 2.08904 -0.00001 0.00000 0.00014 0.00014 2.08918 A52 2.02209 -0.00001 0.00000 0.00007 0.00007 2.02216 A53 2.10276 0.00002 0.00000 0.00021 0.00021 2.10297 D1 3.11799 0.00006 0.00000 0.00230 0.00230 3.12028 D2 -0.02048 0.00004 0.00000 0.00190 0.00190 -0.01858 D3 0.02069 -0.00005 0.00000 -0.00178 -0.00178 0.01891 D4 -3.11736 -0.00005 0.00000 -0.00270 -0.00270 -3.12006 D5 1.62233 -0.00003 0.00000 -0.00186 -0.00186 1.62047 D6 2.68523 -0.00001 0.00000 -0.00260 -0.00260 2.68264 D7 0.01238 -0.00002 0.00000 -0.00129 -0.00129 0.01109 D8 -1.93700 0.00002 0.00000 -0.00168 -0.00168 -1.93867 D9 -0.45240 -0.00003 0.00000 -0.00310 -0.00310 -0.45550 D10 -3.12526 -0.00004 0.00000 -0.00179 -0.00179 -3.12705 D11 1.20855 0.00000 0.00000 -0.00218 -0.00218 1.20637 D12 2.63775 0.00000 0.00000 0.00143 0.00143 2.63918 D13 0.00034 -0.00001 0.00000 0.00018 0.00018 0.00052 D14 -1.85420 0.00005 0.00000 0.00193 0.00193 -1.85227 D15 -0.00179 0.00000 0.00000 0.00313 0.00313 0.00134 D16 -2.63920 -0.00001 0.00000 0.00189 0.00189 -2.63731 D17 1.78945 0.00005 0.00000 0.00364 0.00364 1.79309 D18 -1.79241 -0.00003 0.00000 0.00233 0.00233 -1.79008 D19 1.85337 -0.00003 0.00000 0.00109 0.00109 1.85445 D20 -0.00117 0.00002 0.00000 0.00283 0.00283 0.00166 D21 0.87215 -0.00001 0.00000 -0.00206 -0.00206 0.87009 D22 -1.18738 0.00000 0.00000 -0.00179 -0.00179 -1.18917 D23 2.98004 -0.00001 0.00000 -0.00221 -0.00221 2.97782 D24 2.98126 -0.00002 0.00000 -0.00265 -0.00265 2.97862 D25 0.92173 -0.00001 0.00000 -0.00238 -0.00238 0.91935 D26 -1.19404 -0.00002 0.00000 -0.00280 -0.00280 -1.19684 D27 -1.07083 0.00000 0.00000 -0.00231 -0.00231 -1.07314 D28 -3.13036 0.00001 0.00000 -0.00204 -0.00204 -3.13240 D29 1.03705 0.00000 0.00000 -0.00246 -0.00246 1.03459 D30 -0.01295 0.00003 0.00000 0.00098 0.00098 -0.01197 D31 3.12416 0.00003 0.00000 0.00213 0.00213 3.12629 D32 -1.56201 0.00000 0.00000 0.00268 0.00268 -1.55933 D33 -2.68403 0.00003 0.00000 -0.00017 -0.00017 -2.68419 D34 0.45308 0.00003 0.00000 0.00098 0.00098 0.45407 D35 2.05010 -0.00001 0.00000 0.00153 0.00153 2.05163 D36 1.93664 0.00002 0.00000 0.00022 0.00022 1.93686 D37 -1.20944 0.00002 0.00000 0.00138 0.00138 -1.20806 D38 1.07278 -0.00002 0.00000 -0.00245 -0.00245 1.07033 D39 -1.03512 -0.00001 0.00000 -0.00239 -0.00239 -1.03751 D40 3.13200 -0.00003 0.00000 -0.00244 -0.00244 3.12956 D41 -2.97934 0.00001 0.00000 -0.00204 -0.00204 -2.98139 D42 1.19594 0.00002 0.00000 -0.00199 -0.00199 1.19396 D43 -0.92012 0.00001 0.00000 -0.00203 -0.00203 -0.92216 D44 -0.87086 0.00004 0.00000 -0.00177 -0.00177 -0.87263 D45 -2.97876 0.00006 0.00000 -0.00171 -0.00171 -2.98047 D46 1.18836 0.00004 0.00000 -0.00176 -0.00176 1.18660 D47 -1.83040 -0.00008 0.00000 -0.00365 -0.00365 -1.83405 D48 0.07157 0.00001 0.00000 -0.00350 -0.00350 0.06807 D49 2.42536 0.00001 0.00000 -0.00325 -0.00325 2.42212 D50 -2.76590 0.00000 0.00000 0.00203 0.00203 -2.76387 D51 1.45678 0.00000 0.00000 0.00221 0.00221 1.45899 D52 -0.74153 0.00000 0.00000 0.00199 0.00199 -0.73954 D53 -0.00081 -0.00001 0.00000 0.00182 0.00182 0.00101 D54 2.02828 -0.00001 0.00000 0.00167 0.00167 2.02996 D55 -2.16644 0.00000 0.00000 0.00177 0.00177 -2.16467 D56 -2.03023 0.00000 0.00000 0.00167 0.00167 -2.02856 D57 -0.00115 0.00000 0.00000 0.00153 0.00153 0.00038 D58 2.08732 0.00001 0.00000 0.00162 0.00162 2.08894 D59 2.16446 0.00000 0.00000 0.00224 0.00224 2.16670 D60 -2.08964 0.00000 0.00000 0.00210 0.00210 -2.08754 D61 -0.00117 0.00001 0.00000 0.00219 0.00219 0.00102 D62 1.01168 0.00000 0.00000 -0.00068 -0.00068 1.01101 D63 2.73815 -0.00002 0.00000 -0.00163 -0.00163 2.73651 D64 -0.79261 -0.00002 0.00000 -0.00047 -0.00047 -0.79308 D65 3.02467 0.00001 0.00000 -0.00024 -0.00024 3.02443 D66 -1.53205 -0.00001 0.00000 -0.00120 -0.00120 -1.53325 D67 1.22038 -0.00001 0.00000 -0.00004 -0.00004 1.22034 D68 -1.15200 0.00001 0.00000 -0.00069 -0.00069 -1.15268 D69 0.57446 0.00000 0.00000 -0.00164 -0.00164 0.57282 D70 -2.95629 0.00000 0.00000 -0.00048 -0.00048 -2.95678 D71 1.15202 0.00001 0.00000 -0.00072 -0.00072 1.15130 D72 2.95660 0.00000 0.00000 -0.00067 -0.00067 2.95593 D73 -0.57255 -0.00002 0.00000 -0.00160 -0.00160 -0.57416 D74 -1.01136 0.00001 0.00000 -0.00081 -0.00081 -1.01217 D75 0.79322 0.00000 0.00000 -0.00076 -0.00076 0.79246 D76 -2.73593 -0.00003 0.00000 -0.00169 -0.00169 -2.73763 D77 -3.02437 0.00000 0.00000 -0.00082 -0.00082 -3.02519 D78 -1.21980 -0.00001 0.00000 -0.00077 -0.00077 -1.22056 D79 1.53424 -0.00003 0.00000 -0.00170 -0.00170 1.53254 D80 1.77692 -0.00002 0.00000 -0.00052 -0.00052 1.77640 D81 -1.19589 -0.00002 0.00000 -0.00043 -0.00043 -1.19631 D82 -2.71140 0.00001 0.00000 0.00007 0.00007 -2.71134 D83 0.59897 0.00001 0.00000 0.00016 0.00016 0.59913 D84 0.02463 -0.00002 0.00000 -0.00105 -0.00105 0.02358 D85 -2.94818 -0.00003 0.00000 -0.00096 -0.00096 -2.94914 D86 2.97378 -0.00001 0.00000 -0.00038 -0.00038 2.97340 D87 0.00011 0.00000 0.00000 0.00049 0.00049 0.00061 D88 0.00032 -0.00001 0.00000 -0.00030 -0.00030 0.00002 D89 -2.97335 0.00000 0.00000 0.00058 0.00058 -2.97277 D90 1.19672 -0.00001 0.00000 -0.00036 -0.00036 1.19636 D91 -0.59967 -0.00001 0.00000 0.00019 0.00019 -0.59948 D92 2.94927 0.00000 0.00000 -0.00099 -0.00099 2.94828 D93 -1.77630 0.00000 0.00000 0.00054 0.00054 -1.77576 D94 2.71050 0.00000 0.00000 0.00109 0.00109 2.71159 D95 -0.02374 0.00001 0.00000 -0.00010 -0.00010 -0.02384 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005632 0.001800 NO RMS Displacement 0.001588 0.001200 NO Predicted change in Energy=-1.042325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.488359 -1.261030 1.138336 2 6 0 -2.772353 0.098875 0.899204 3 8 0 -3.391591 0.680235 1.775707 4 6 0 -2.217580 0.485062 -0.426688 5 1 0 -2.660308 1.307852 -0.993057 6 6 0 -1.616018 -0.667326 -0.972874 7 1 0 -1.509987 -0.893203 -2.036577 8 6 0 -1.800384 -1.764389 0.015737 9 8 0 -1.499831 -2.946663 0.055845 10 6 0 0.677987 -0.304971 0.650757 11 1 0 0.265042 -1.225101 1.147045 12 1 0 1.780518 -0.289935 0.879837 13 6 0 0.029229 0.940162 1.238543 14 1 0 -0.711103 0.649867 2.032890 15 1 0 0.816833 1.559668 1.752506 16 6 0 -0.622607 1.808623 0.218626 17 1 0 -1.257276 2.619270 0.612308 18 6 0 -0.082465 1.892553 -1.064021 19 1 0 -0.262199 2.776077 -1.693274 20 6 0 0.513896 0.750363 -1.603388 21 1 0 0.809113 0.724279 -2.662178 22 6 0 0.534197 -0.408559 -0.828414 23 1 0 0.825864 -1.373887 -1.273391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409673 0.000000 3 O 2.233960 1.220530 0.000000 4 C 2.360394 1.488255 2.503386 0.000000 5 H 3.342388 2.248295 2.931678 1.092595 0.000000 6 C 2.360227 2.329989 3.538825 1.410034 2.234340 7 H 3.342541 3.346131 4.533172 2.234288 2.693847 8 C 1.409578 2.279691 3.406703 2.330199 3.346013 9 O 2.233906 3.406739 4.437462 3.539031 4.532968 10 C 3.343281 3.482766 4.335621 3.188942 4.055556 11 H 2.753650 3.322665 4.170910 3.400692 4.421941 12 H 4.385563 4.569483 5.338026 4.276964 5.077557 13 C 3.345674 2.944787 3.472480 2.833419 3.514093 14 H 2.758694 2.416110 2.692969 2.888972 3.659058 15 H 4.388375 3.967908 4.299393 3.887330 4.437571 16 C 3.708054 2.829811 3.371207 2.170757 2.423050 17 H 4.104753 2.954684 3.109447 2.560574 2.503101 18 C 4.536936 3.782463 4.525935 2.635515 2.644274 19 H 5.410363 4.493241 5.120496 3.267492 2.897743 20 C 4.536109 4.181726 5.164885 2.985962 3.280072 21 H 5.409129 5.089348 6.110866 3.770346 3.894022 22 C 3.705490 3.765026 4.835156 2.920997 3.630157 23 H 4.100394 4.453802 5.594939 3.665399 4.407233 6 7 8 9 10 6 C 0.000000 7 H 1.092578 0.000000 8 C 1.488251 2.248397 0.000000 9 O 2.503425 2.931728 1.220537 0.000000 10 C 2.833715 3.514970 2.945416 3.474960 0.000000 11 H 2.888522 3.660101 2.415921 2.696159 1.124039 12 H 3.887341 4.438111 3.967813 4.300913 1.126179 13 C 3.190803 4.056701 3.486737 4.340991 1.522082 14 H 3.404187 4.424912 3.329275 4.179214 2.179811 15 H 4.278547 5.078171 4.573352 5.343464 2.170255 16 C 2.921791 3.629497 3.767591 4.838260 2.519040 17 H 3.666499 4.406577 4.457279 5.598937 3.506837 18 C 2.985477 3.277823 4.182147 5.165369 2.889267 19 H 3.769459 3.890815 5.089456 6.110719 3.983878 20 C 2.635133 2.642928 3.781724 4.525058 2.494359 21 H 3.266737 2.895833 4.491567 5.118074 3.471612 22 C 2.170543 2.423475 2.828628 3.370631 1.489750 23 H 2.559751 2.503939 2.951528 3.106340 2.206081 11 12 13 14 15 11 H 0.000000 12 H 1.800723 0.000000 13 C 2.179986 2.169981 0.000000 14 H 2.291961 2.901885 1.123989 0.000000 15 H 2.902756 2.260812 1.126173 1.800262 0.000000 16 C 3.294444 3.258244 1.489747 2.154554 2.118196 17 H 4.169243 4.214645 2.206053 2.488958 2.593210 18 C 3.837882 3.465912 2.494259 3.395632 2.975294 19 H 4.935059 4.493775 3.471464 4.313535 3.810165 20 C 3.395477 2.975391 2.889204 3.838391 3.465367 21 H 4.313499 3.810266 3.983774 4.935612 4.493036 22 C 2.154443 2.117902 2.519197 3.295163 3.258059 23 H 2.489009 2.592818 3.507030 4.170053 4.214484 16 17 18 19 20 16 C 0.000000 17 H 1.102242 0.000000 18 C 1.394267 2.172182 0.000000 19 H 2.172837 2.516043 1.099489 0.000000 20 C 2.394011 3.396935 1.396840 2.171156 0.000000 21 H 3.394799 4.310825 2.171148 2.509255 1.099487 22 C 2.711159 3.801684 2.393930 3.394721 1.394309 23 H 3.801651 4.882687 3.396841 4.310728 2.172247 21 22 23 21 H 0.000000 22 C 2.172922 0.000000 23 H 2.516209 1.102239 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.076015 0.001767 0.275808 2 6 0 -1.423818 1.140717 -0.238593 3 8 0 -1.884513 2.220244 0.096185 4 6 0 -0.291354 0.704347 -1.099992 5 1 0 0.067246 1.345415 -1.908820 6 6 0 -0.292831 -0.705685 -1.099124 7 1 0 0.065523 -1.348431 -1.906705 8 6 0 -1.426567 -1.138972 -0.237848 9 8 0 -1.889949 -2.217215 0.097385 10 6 0 0.964302 -0.759060 1.439913 11 1 0 -0.047489 -1.141399 1.745787 12 1 0 1.690322 -1.128690 2.217440 13 6 0 0.967693 0.763016 1.437649 14 1 0 -0.042097 1.150555 1.743409 15 1 0 1.695555 1.132113 2.213698 16 6 0 1.373459 1.354583 0.131988 17 1 0 1.216345 2.440470 0.026623 18 6 0 2.307963 0.694425 -0.664801 19 1 0 2.917140 1.248356 -1.393458 20 6 0 2.305827 -0.702412 -0.662212 21 1 0 2.913321 -1.260892 -1.388794 22 6 0 1.368718 -1.356569 0.136538 23 1 0 1.207598 -2.442202 0.034696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201441 0.8806559 0.6752786 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5501767041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000527 0.000010 0.000210 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504193655352E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000125725 -0.000002921 0.000007282 2 6 0.000048034 0.000002868 -0.000011372 3 8 0.000034235 0.000005418 -0.000002808 4 6 -0.000109749 -0.000093252 -0.000027905 5 1 0.000012239 -0.000002271 0.000011056 6 6 -0.000101040 -0.000001849 -0.000013314 7 1 -0.000008478 -0.000015977 0.000005304 8 6 0.000063063 0.000063379 -0.000011030 9 8 0.000031598 0.000035990 -0.000009297 10 6 0.000052947 0.000014442 -0.000009647 11 1 0.000021483 0.000026135 0.000005195 12 1 -0.000001385 -0.000040594 0.000017360 13 6 -0.000005034 -0.000014441 0.000010824 14 1 -0.000027881 -0.000002573 0.000003257 15 1 0.000004239 0.000009269 -0.000019819 16 6 0.000057020 0.000004190 0.000047808 17 1 0.000000095 -0.000001503 -0.000005770 18 6 0.000014119 0.000032193 0.000012305 19 1 -0.000003652 -0.000002423 -0.000007271 20 6 -0.000029901 -0.000043904 0.000011121 21 1 0.000002289 -0.000001914 0.000000018 22 6 0.000035702 0.000023448 -0.000011155 23 1 0.000035785 0.000006292 -0.000002142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125725 RMS 0.000034830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072056 RMS 0.000015730 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 15 16 17 18 19 20 21 22 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07178 0.00187 0.00408 0.00686 0.01173 Eigenvalues --- 0.01267 0.01383 0.01770 0.01872 0.02181 Eigenvalues --- 0.02447 0.02672 0.02865 0.03239 0.03418 Eigenvalues --- 0.03740 0.03897 0.04000 0.04588 0.04769 Eigenvalues --- 0.04883 0.04991 0.05262 0.05805 0.06778 Eigenvalues --- 0.07413 0.08131 0.08572 0.09353 0.09929 Eigenvalues --- 0.10175 0.10853 0.11008 0.11920 0.13277 Eigenvalues --- 0.14637 0.15420 0.16496 0.19058 0.22013 Eigenvalues --- 0.26461 0.30579 0.31629 0.32068 0.32784 Eigenvalues --- 0.33507 0.33952 0.34488 0.34787 0.34845 Eigenvalues --- 0.35621 0.36505 0.36822 0.37301 0.40206 Eigenvalues --- 0.42738 0.44719 0.49028 0.51464 0.55946 Eigenvalues --- 0.65253 1.17761 1.187421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D82 1 0.56993 0.44050 -0.16923 0.15178 -0.14589 D69 D12 D91 R6 R21 1 -0.14544 0.14320 0.14121 -0.13904 -0.13765 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00979 0.01315 0.00010 -0.07178 2 R2 -0.00242 0.01470 0.00001 0.00187 3 R3 0.00056 -0.00018 0.00000 0.00408 4 R4 0.00246 -0.01330 0.00000 0.00686 5 R5 0.01261 -0.02502 0.00001 0.01173 6 R6 0.06727 -0.13904 0.00005 0.01267 7 R7 -0.26539 0.56993 0.00000 0.01383 8 R8 0.01262 -0.01291 0.00000 0.01770 9 R9 0.00283 0.00193 -0.00001 0.01872 10 R10 -0.22959 0.44050 0.00001 0.02181 11 R11 0.00054 0.00040 -0.00001 0.02447 12 R12 0.37114 0.04683 0.00004 0.02672 13 R13 0.00835 -0.00832 0.00000 0.02865 14 R14 -0.00246 0.00202 -0.00002 0.03239 15 R15 0.00953 0.00614 0.00000 0.03418 16 R16 0.02060 -0.01843 0.00001 0.03740 17 R17 -0.00132 -0.00153 0.00001 0.03897 18 R18 -0.00300 0.00562 -0.00001 0.04000 19 R19 0.02767 -0.04365 0.00003 0.04588 20 R20 0.00722 -0.00541 0.00000 0.04769 21 R21 0.05779 -0.13765 0.00000 0.04883 22 R22 -0.00279 0.00231 -0.00001 0.04991 23 R23 -0.03438 0.10735 -0.00002 0.05262 24 R24 -0.00279 0.00082 -0.00004 0.05805 25 R25 0.05681 -0.11661 0.00006 0.06778 26 R26 0.00723 -0.00144 0.00003 0.07413 27 A1 0.01052 -0.01500 -0.00002 0.08131 28 A2 -0.00061 0.00589 0.00001 0.08572 29 A3 0.00416 -0.01372 -0.00003 0.09353 30 A4 -0.00356 0.00777 0.00007 0.09929 31 A5 -0.03136 0.00809 0.00000 0.10175 32 A6 -0.00628 0.02479 0.00000 0.10853 33 A7 0.06726 -0.06528 0.00000 0.11008 34 A8 -0.05485 0.03950 0.00001 0.11920 35 A9 0.10791 -0.06215 0.00000 0.13277 36 A10 0.00207 -0.01652 -0.00003 0.14637 37 A11 -0.05454 0.02540 0.00002 0.15420 38 A12 -0.01685 0.02776 -0.00001 0.16496 39 A13 0.00192 -0.00042 0.00000 0.19058 40 A14 -0.02196 0.00612 0.00003 0.22013 41 A15 0.10644 -0.06441 -0.00002 0.26461 42 A16 0.07275 -0.05231 0.00001 0.30579 43 A17 0.00852 -0.02288 -0.00005 0.31629 44 A18 -0.00542 0.00712 -0.00001 0.32068 45 A19 0.07499 -0.02034 0.00002 0.32784 46 A20 -0.00310 0.01575 -0.00002 0.33507 47 A21 -0.06807 0.03194 0.00001 0.33952 48 A22 0.00827 -0.01286 0.00001 0.34488 49 A23 -0.00456 -0.00112 -0.00001 0.34787 50 A24 0.02973 -0.00577 0.00000 0.34845 51 A25 -0.01242 0.02331 -0.00001 0.35621 52 A26 0.00046 -0.02300 0.00001 0.36505 53 A27 0.01192 -0.02108 0.00002 0.36822 54 A28 -0.02438 0.02497 0.00006 0.37301 55 A29 -0.09787 0.05046 -0.00004 0.40206 56 A30 0.00648 0.00926 0.00001 0.42738 57 A31 -0.00034 -0.01357 0.00000 0.44719 58 A32 -0.01212 0.02003 -0.00003 0.49028 59 A33 0.00508 -0.00152 0.00000 0.51464 60 A34 -0.00436 0.01585 -0.00002 0.55946 61 A35 0.00640 -0.03293 -0.00001 0.65253 62 A36 0.05740 -0.07547 0.00000 1.17761 63 A37 0.02276 -0.01805 -0.00004 1.18742 64 A38 0.08023 -0.08079 0.000001000.00000 65 A39 -0.00138 0.01834 0.000001000.00000 66 A40 -0.04652 0.04680 0.000001000.00000 67 A41 -0.01575 0.00355 0.000001000.00000 68 A42 -0.00694 0.01789 0.000001000.00000 69 A43 -0.01793 0.02600 0.000001000.00000 70 A44 0.02824 -0.03982 0.000001000.00000 71 A45 0.02852 -0.03644 0.000001000.00000 72 A46 -0.01870 0.02133 0.000001000.00000 73 A47 -0.00595 0.01763 0.000001000.00000 74 A48 0.07699 -0.06058 0.000001000.00000 75 A49 0.06707 -0.05183 0.000001000.00000 76 A50 0.02729 -0.02484 0.000001000.00000 77 A51 -0.04704 0.02616 0.000001000.00000 78 A52 -0.00603 0.01356 0.000001000.00000 79 A53 -0.01451 0.01428 0.000001000.00000 80 D1 0.00243 0.03148 0.000001000.00000 81 D2 0.00339 0.05096 0.000001000.00000 82 D3 -0.00322 -0.03721 0.000001000.00000 83 D4 -0.00334 -0.03451 0.000001000.00000 84 D5 -0.04965 -0.00984 0.000001000.00000 85 D6 -0.19036 0.10176 0.000001000.00000 86 D7 -0.00228 -0.04561 0.000001000.00000 87 D8 -0.02927 -0.00930 0.000001000.00000 88 D9 -0.18916 0.12645 0.000001000.00000 89 D10 -0.00108 -0.02093 0.000001000.00000 90 D11 -0.02807 0.01538 0.000001000.00000 91 D12 -0.19191 0.14320 0.000001000.00000 92 D13 0.00015 0.02216 0.000001000.00000 93 D14 -0.07549 0.06967 0.000001000.00000 94 D15 0.00035 -0.00351 0.000001000.00000 95 D16 0.19241 -0.12454 0.000001000.00000 96 D17 0.11677 -0.07704 0.000001000.00000 97 D18 -0.11798 0.07329 0.000001000.00000 98 D19 0.07407 -0.04774 0.000001000.00000 99 D20 -0.00156 -0.00024 0.000001000.00000 100 D21 0.03142 -0.01572 0.000001000.00000 101 D22 0.01295 -0.01183 0.000001000.00000 102 D23 0.01109 0.00192 0.000001000.00000 103 D24 0.02656 -0.02554 0.000001000.00000 104 D25 0.00808 -0.02164 0.000001000.00000 105 D26 0.00622 -0.00790 0.000001000.00000 106 D27 0.01048 -0.01139 0.000001000.00000 107 D28 -0.00799 -0.00749 0.000001000.00000 108 D29 -0.00985 0.00625 0.000001000.00000 109 D30 0.00204 0.00820 0.000001000.00000 110 D31 0.00219 0.00474 0.000001000.00000 111 D32 -0.05418 0.01947 0.000001000.00000 112 D33 0.19264 -0.11092 0.000001000.00000 113 D34 0.19280 -0.11437 0.000001000.00000 114 D35 0.13643 -0.09964 0.000001000.00000 115 D36 0.02782 -0.00456 0.000001000.00000 116 D37 0.02798 -0.00802 0.000001000.00000 117 D38 -0.01109 0.00628 0.000001000.00000 118 D39 0.00966 0.00088 0.000001000.00000 119 D40 0.00843 -0.00077 0.000001000.00000 120 D41 -0.02748 0.00820 0.000001000.00000 121 D42 -0.00672 0.00280 0.000001000.00000 122 D43 -0.00796 0.00115 0.000001000.00000 123 D44 -0.02259 -0.00282 0.000001000.00000 124 D45 -0.00183 -0.00822 0.000001000.00000 125 D46 -0.00307 -0.00987 0.000001000.00000 126 D47 0.06206 -0.02574 0.000001000.00000 127 D48 0.07449 -0.05002 0.000001000.00000 128 D49 0.06996 -0.03401 0.000001000.00000 129 D50 -0.02148 -0.01356 0.000001000.00000 130 D51 -0.03506 0.01741 0.000001000.00000 131 D52 -0.01622 -0.02726 0.000001000.00000 132 D53 -0.04675 -0.00351 0.000001000.00000 133 D54 -0.03715 -0.00793 0.000001000.00000 134 D55 -0.03712 -0.04620 0.000001000.00000 135 D56 -0.05837 0.01441 0.000001000.00000 136 D57 -0.04877 0.00999 0.000001000.00000 137 D58 -0.04874 -0.02829 0.000001000.00000 138 D59 -0.05804 0.04104 0.000001000.00000 139 D60 -0.04844 0.03662 0.000001000.00000 140 D61 -0.04840 -0.00166 0.000001000.00000 141 D62 0.08191 -0.02566 0.000001000.00000 142 D63 0.19524 -0.11658 0.000001000.00000 143 D64 0.01079 0.03159 0.000001000.00000 144 D65 0.07667 -0.02659 0.000001000.00000 145 D66 0.19000 -0.11751 0.000001000.00000 146 D67 0.00555 0.03065 0.000001000.00000 147 D68 0.07035 -0.05452 0.000001000.00000 148 D69 0.18368 -0.14544 0.000001000.00000 149 D70 -0.00077 0.00273 0.000001000.00000 150 D71 0.00537 0.02310 0.000001000.00000 151 D72 0.06207 -0.03298 0.000001000.00000 152 D73 -0.11180 0.15178 0.000001000.00000 153 D74 0.00916 -0.01613 0.000001000.00000 154 D75 0.06586 -0.07221 0.000001000.00000 155 D76 -0.10802 0.11255 0.000001000.00000 156 D77 0.00184 -0.00426 0.000001000.00000 157 D78 0.05854 -0.06033 0.000001000.00000 158 D79 -0.11534 0.12442 0.000001000.00000 159 D80 0.07167 -0.01822 0.000001000.00000 160 D81 0.04640 -0.04155 0.000001000.00000 161 D82 0.17802 -0.14589 0.000001000.00000 162 D83 0.15275 -0.16923 0.000001000.00000 163 D84 -0.00124 0.05145 0.000001000.00000 164 D85 -0.02651 0.02812 0.000001000.00000 165 D86 0.00763 0.04288 0.000001000.00000 166 D87 -0.01733 0.02434 0.000001000.00000 167 D88 -0.01403 0.01386 0.000001000.00000 168 D89 -0.03899 -0.00468 0.000001000.00000 169 D90 -0.03600 0.04443 0.000001000.00000 170 D91 -0.15725 0.14121 0.000001000.00000 171 D92 0.03442 -0.01390 0.000001000.00000 172 D93 -0.06453 0.03127 0.000001000.00000 173 D94 -0.18578 0.12805 0.000001000.00000 174 D95 0.00589 -0.02707 0.000001000.00000 RFO step: Lambda0=1.280915277D-07 Lambda=-5.85500552D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043720 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66390 -0.00003 0.00000 -0.00009 -0.00009 2.66381 R2 2.66372 0.00004 0.00000 0.00005 0.00005 2.66377 R3 2.30647 -0.00002 0.00000 0.00001 0.00001 2.30647 R4 2.81239 -0.00004 0.00000 -0.00007 -0.00007 2.81232 R5 2.06471 -0.00001 0.00000 -0.00001 -0.00001 2.06470 R6 2.66458 -0.00004 0.00000 0.00008 0.00008 2.66466 R7 4.10214 0.00007 0.00000 -0.00063 -0.00063 4.10150 R8 2.06467 0.00000 0.00000 -0.00002 -0.00002 2.06466 R9 2.81239 -0.00006 0.00000 -0.00022 -0.00022 2.81217 R10 4.10173 0.00007 0.00000 0.00001 0.00001 4.10175 R11 2.30648 -0.00003 0.00000 0.00000 0.00000 2.30648 R12 4.56543 0.00003 0.00000 -0.00062 -0.00062 4.56481 R13 2.12413 -0.00003 0.00000 0.00002 0.00002 2.12415 R14 2.12817 0.00000 0.00000 -0.00001 -0.00001 2.12815 R15 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87631 R16 2.81522 0.00001 0.00000 0.00006 0.00006 2.81528 R17 2.12403 0.00002 0.00000 0.00003 0.00003 2.12406 R18 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R19 2.81521 -0.00001 0.00000 0.00004 0.00004 2.81526 R20 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R21 2.63478 0.00000 0.00000 0.00020 0.00020 2.63498 R22 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07773 R23 2.63965 0.00001 0.00000 -0.00010 -0.00010 2.63954 R24 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R25 2.63486 -0.00003 0.00000 0.00004 0.00004 2.63490 R26 2.08293 0.00000 0.00000 0.00001 0.00001 2.08294 A1 1.88359 -0.00003 0.00000 -0.00004 -0.00004 1.88355 A2 2.02627 0.00000 0.00000 0.00001 0.00001 2.02629 A3 1.90325 0.00001 0.00000 0.00003 0.00003 1.90328 A4 2.35366 -0.00001 0.00000 -0.00004 -0.00004 2.35362 A5 2.10155 -0.00001 0.00000 -0.00002 -0.00002 2.10153 A6 1.86717 0.00002 0.00000 -0.00001 -0.00001 1.86716 A7 1.73885 -0.00002 0.00000 -0.00005 -0.00005 1.73881 A8 2.19881 0.00000 0.00000 -0.00005 -0.00005 2.19875 A9 1.56347 0.00001 0.00000 0.00017 0.00017 1.56364 A10 1.87549 -0.00001 0.00000 0.00001 0.00001 1.87550 A11 2.19874 0.00001 0.00000 -0.00002 -0.00002 2.19872 A12 1.86742 -0.00001 0.00000 -0.00002 -0.00002 1.86740 A13 1.87488 0.00001 0.00000 -0.00004 -0.00004 1.87484 A14 2.10174 0.00000 0.00000 -0.00004 -0.00003 2.10171 A15 1.56410 0.00000 0.00000 0.00041 0.00041 1.56451 A16 1.73796 -0.00002 0.00000 -0.00027 -0.00027 1.73769 A17 1.90314 0.00001 0.00000 0.00007 0.00007 1.90321 A18 2.02631 0.00001 0.00000 0.00007 0.00007 2.02638 A19 1.53540 0.00002 0.00000 0.00045 0.00045 1.53585 A20 2.35373 -0.00002 0.00000 -0.00014 -0.00014 2.35359 A21 1.61141 0.00003 0.00000 0.00025 0.00025 1.61167 A22 1.56111 -0.00003 0.00000 -0.00074 -0.00074 1.56038 A23 1.85540 -0.00001 0.00000 -0.00030 -0.00030 1.85510 A24 1.92043 -0.00001 0.00000 -0.00010 -0.00010 1.92034 A25 1.92411 0.00000 0.00000 0.00002 0.00002 1.92413 A26 1.90478 0.00002 0.00000 0.00023 0.00023 1.90501 A27 1.87275 0.00001 0.00000 0.00020 0.00020 1.87296 A28 1.98141 -0.00001 0.00000 -0.00006 -0.00006 1.98135 A29 1.86508 -0.00001 0.00000 0.00016 0.00016 1.86524 A30 1.92025 0.00001 0.00000 0.00004 0.00004 1.92029 A31 1.90515 0.00000 0.00000 -0.00002 -0.00002 1.90513 A32 1.98122 0.00000 0.00000 -0.00004 -0.00004 1.98118 A33 1.85479 0.00001 0.00000 0.00023 0.00023 1.85501 A34 1.92432 -0.00001 0.00000 -0.00007 -0.00007 1.92425 A35 1.87315 -0.00001 0.00000 -0.00013 -0.00013 1.87303 A36 1.74119 0.00001 0.00000 0.00051 0.00051 1.74170 A37 1.70271 -0.00001 0.00000 -0.00009 -0.00009 1.70262 A38 1.61869 0.00000 0.00000 0.00023 0.00023 1.61892 A39 2.02212 0.00000 0.00000 0.00006 0.00006 2.02217 A40 2.08909 0.00000 0.00000 -0.00025 -0.00025 2.08885 A41 2.10292 0.00000 0.00000 -0.00007 -0.00007 2.10285 A42 2.10777 0.00001 0.00000 0.00006 0.00006 2.10783 A43 2.06167 -0.00001 0.00000 -0.00013 -0.00013 2.06153 A44 2.10120 0.00000 0.00000 0.00005 0.00005 2.10125 A45 2.10119 0.00000 0.00000 0.00007 0.00007 2.10126 A46 2.06150 0.00000 0.00000 0.00003 0.00003 2.06153 A47 2.10786 0.00000 0.00000 -0.00007 -0.00007 2.10778 A48 1.74161 0.00000 0.00000 0.00014 0.00014 1.74175 A49 1.61849 -0.00001 0.00000 -0.00005 -0.00005 1.61844 A50 1.70203 0.00001 0.00000 0.00027 0.00027 1.70230 A51 2.08918 0.00001 0.00000 0.00000 0.00000 2.08917 A52 2.02216 -0.00001 0.00000 -0.00011 -0.00011 2.02204 A53 2.10297 0.00000 0.00000 -0.00002 -0.00002 2.10295 D1 3.12028 0.00003 0.00000 0.00175 0.00175 3.12203 D2 -0.01858 0.00004 0.00000 0.00148 0.00148 -0.01710 D3 0.01891 -0.00004 0.00000 -0.00151 -0.00151 0.01739 D4 -3.12006 -0.00002 0.00000 -0.00170 -0.00170 -3.12175 D5 1.62047 0.00000 0.00000 -0.00109 -0.00109 1.61938 D6 2.68264 0.00000 0.00000 -0.00104 -0.00104 2.68160 D7 0.01109 -0.00002 0.00000 -0.00087 -0.00087 0.01022 D8 -1.93867 0.00000 0.00000 -0.00086 -0.00086 -1.93954 D9 -0.45550 0.00000 0.00000 -0.00137 -0.00137 -0.45688 D10 -3.12705 -0.00002 0.00000 -0.00121 -0.00121 -3.12826 D11 1.20637 0.00000 0.00000 -0.00120 -0.00120 1.20517 D12 2.63918 0.00001 0.00000 -0.00022 -0.00022 2.63896 D13 0.00052 0.00000 0.00000 -0.00006 -0.00006 0.00046 D14 -1.85227 0.00002 0.00000 0.00028 0.00028 -1.85199 D15 0.00134 -0.00001 0.00000 -0.00006 -0.00006 0.00129 D16 -2.63731 -0.00002 0.00000 0.00010 0.00010 -2.63721 D17 1.79309 0.00000 0.00000 0.00044 0.00044 1.79353 D18 -1.79008 -0.00002 0.00000 -0.00027 -0.00027 -1.79035 D19 1.85445 -0.00002 0.00000 -0.00011 -0.00011 1.85435 D20 0.00166 0.00000 0.00000 0.00023 0.00023 0.00189 D21 0.87009 0.00000 0.00000 -0.00008 -0.00008 0.87001 D22 -1.18917 0.00000 0.00000 -0.00024 -0.00024 -1.18941 D23 2.97782 0.00001 0.00000 -0.00020 -0.00020 2.97763 D24 2.97862 0.00000 0.00000 -0.00007 -0.00007 2.97855 D25 0.91935 0.00000 0.00000 -0.00023 -0.00023 0.91913 D26 -1.19684 0.00000 0.00000 -0.00019 -0.00019 -1.19703 D27 -1.07314 0.00000 0.00000 -0.00006 -0.00006 -1.07320 D28 -3.13240 0.00000 0.00000 -0.00021 -0.00021 -3.13262 D29 1.03459 0.00000 0.00000 -0.00017 -0.00017 1.03442 D30 -0.01197 0.00002 0.00000 0.00097 0.00097 -0.01100 D31 3.12629 0.00001 0.00000 0.00120 0.00120 3.12749 D32 -1.55933 -0.00001 0.00000 0.00041 0.00041 -1.55892 D33 -2.68419 0.00001 0.00000 0.00112 0.00112 -2.68308 D34 0.45407 0.00000 0.00000 0.00135 0.00135 0.45541 D35 2.05163 -0.00002 0.00000 0.00055 0.00055 2.05219 D36 1.93686 0.00002 0.00000 0.00081 0.00081 1.93766 D37 -1.20806 0.00001 0.00000 0.00104 0.00104 -1.20703 D38 1.07033 0.00000 0.00000 -0.00022 -0.00022 1.07012 D39 -1.03751 -0.00001 0.00000 -0.00023 -0.00023 -1.03773 D40 3.12956 -0.00001 0.00000 -0.00023 -0.00023 3.12933 D41 -2.98139 0.00001 0.00000 -0.00009 -0.00009 -2.98147 D42 1.19396 0.00000 0.00000 -0.00009 -0.00009 1.19386 D43 -0.92216 0.00001 0.00000 -0.00010 -0.00010 -0.92226 D44 -0.87263 0.00001 0.00000 -0.00007 -0.00007 -0.87270 D45 -2.98047 0.00001 0.00000 -0.00008 -0.00008 -2.98054 D46 1.18660 0.00001 0.00000 -0.00008 -0.00008 1.18652 D47 -1.83405 -0.00001 0.00000 -0.00067 -0.00067 -1.83472 D48 0.06807 0.00000 0.00000 -0.00059 -0.00059 0.06748 D49 2.42212 -0.00002 0.00000 -0.00076 -0.00076 2.42136 D50 -2.76387 0.00000 0.00000 0.00051 0.00051 -2.76336 D51 1.45899 -0.00001 0.00000 0.00046 0.00046 1.45945 D52 -0.73954 0.00000 0.00000 0.00059 0.00059 -0.73895 D53 0.00101 0.00000 0.00000 0.00079 0.00079 0.00180 D54 2.02996 0.00001 0.00000 0.00108 0.00108 2.03103 D55 -2.16467 0.00000 0.00000 0.00088 0.00088 -2.16379 D56 -2.02856 0.00000 0.00000 0.00108 0.00108 -2.02749 D57 0.00038 0.00002 0.00000 0.00136 0.00136 0.00174 D58 2.08894 0.00001 0.00000 0.00116 0.00116 2.09010 D59 2.16670 -0.00001 0.00000 0.00070 0.00070 2.16740 D60 -2.08754 0.00000 0.00000 0.00098 0.00098 -2.08656 D61 0.00102 -0.00001 0.00000 0.00078 0.00078 0.00180 D62 1.01101 0.00000 0.00000 -0.00043 -0.00043 1.01058 D63 2.73651 -0.00001 0.00000 -0.00040 -0.00040 2.73611 D64 -0.79308 -0.00001 0.00000 -0.00078 -0.00078 -0.79386 D65 3.02443 -0.00001 0.00000 -0.00067 -0.00067 3.02377 D66 -1.53325 -0.00002 0.00000 -0.00064 -0.00064 -1.53389 D67 1.22034 -0.00002 0.00000 -0.00102 -0.00102 1.21932 D68 -1.15268 0.00001 0.00000 -0.00027 -0.00027 -1.15295 D69 0.57282 0.00000 0.00000 -0.00025 -0.00025 0.57258 D70 -2.95678 0.00000 0.00000 -0.00062 -0.00062 -2.95740 D71 1.15130 0.00001 0.00000 -0.00055 -0.00055 1.15075 D72 2.95593 0.00001 0.00000 -0.00036 -0.00036 2.95557 D73 -0.57416 0.00000 0.00000 -0.00107 -0.00107 -0.57522 D74 -1.01217 0.00000 0.00000 -0.00052 -0.00052 -1.01269 D75 0.79246 0.00000 0.00000 -0.00033 -0.00033 0.79213 D76 -2.73763 0.00000 0.00000 -0.00104 -0.00104 -2.73867 D77 -3.02519 0.00000 0.00000 -0.00069 -0.00069 -3.02588 D78 -1.22056 0.00000 0.00000 -0.00050 -0.00050 -1.22106 D79 1.53254 0.00000 0.00000 -0.00121 -0.00121 1.53133 D80 1.77640 -0.00001 0.00000 -0.00014 -0.00014 1.77626 D81 -1.19631 -0.00001 0.00000 0.00006 0.00006 -1.19625 D82 -2.71134 0.00000 0.00000 0.00055 0.00055 -2.71079 D83 0.59913 0.00000 0.00000 0.00075 0.00075 0.59988 D84 0.02358 0.00000 0.00000 -0.00017 -0.00017 0.02341 D85 -2.94914 0.00000 0.00000 0.00003 0.00003 -2.94911 D86 2.97340 0.00000 0.00000 0.00001 0.00001 2.97341 D87 0.00061 -0.00001 0.00000 -0.00016 -0.00016 0.00045 D88 0.00002 0.00000 0.00000 0.00020 0.00020 0.00023 D89 -2.97277 0.00000 0.00000 0.00004 0.00004 -2.97273 D90 1.19636 0.00001 0.00000 0.00002 0.00002 1.19638 D91 -0.59948 0.00000 0.00000 -0.00011 -0.00011 -0.59959 D92 2.94828 0.00001 0.00000 0.00030 0.00030 2.94858 D93 -1.77576 0.00000 0.00000 -0.00016 -0.00016 -1.77592 D94 2.71159 0.00000 0.00000 -0.00030 -0.00030 2.71129 D95 -0.02384 0.00000 0.00000 0.00012 0.00012 -0.02372 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002070 0.001800 NO RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-2.287065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.489286 -1.261439 1.137630 2 6 0 -2.772315 0.098736 0.899169 3 8 0 -3.390576 0.680288 1.776240 4 6 0 -2.217711 0.485091 -0.426700 5 1 0 -2.660632 1.307837 -0.992975 6 6 0 -1.616157 -0.667252 -0.973099 7 1 0 -1.510414 -0.893076 -2.036833 8 6 0 -1.800319 -1.764306 0.015384 9 8 0 -1.498735 -2.946311 0.055653 10 6 0 0.677812 -0.305025 0.650938 11 1 0 0.264390 -1.224933 1.147263 12 1 0 1.780282 -0.290757 0.880322 13 6 0 0.029413 0.940360 1.238571 14 1 0 -0.710565 0.650448 2.033407 15 1 0 0.817368 1.560146 1.751645 16 6 0 -0.622966 1.808387 0.218599 17 1 0 -1.257704 2.619023 0.612195 18 6 0 -0.082488 1.892513 -1.064008 19 1 0 -0.262157 2.776040 -1.693268 20 6 0 0.513881 0.750337 -1.603253 21 1 0 0.809409 0.724205 -2.661962 22 6 0 0.534056 -0.408605 -0.828271 23 1 0 0.826032 -1.373880 -1.273167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409626 0.000000 3 O 2.233932 1.220534 0.000000 4 C 2.360349 1.488216 2.503330 0.000000 5 H 3.342157 2.248246 2.931755 1.092592 0.000000 6 C 2.360209 2.329984 3.538826 1.410075 2.234345 7 H 3.342319 3.346071 4.533212 2.234309 2.693818 8 C 1.409604 2.279644 3.406695 2.330116 3.345892 9 O 2.233978 3.406734 4.437533 3.538941 4.532924 10 C 3.343966 3.482530 4.334620 3.188987 4.055735 11 H 2.753935 3.321932 4.169444 3.400349 4.421686 12 H 4.386073 4.569267 5.336982 4.277171 5.078038 13 C 3.346931 2.945030 3.471751 2.833719 3.514425 14 H 2.760720 2.416959 2.692487 2.889802 3.659769 15 H 4.390025 3.968408 4.299018 3.887497 4.437689 16 C 3.708315 2.829449 3.370240 2.170422 2.422921 17 H 4.104981 2.954361 3.108511 2.560192 2.502797 18 C 4.537323 3.782442 4.525478 2.635559 2.644564 19 H 5.410667 4.493281 5.120222 3.267542 2.898054 20 C 4.536375 4.181601 5.164366 2.986005 3.280363 21 H 5.409350 5.089363 6.110601 3.770547 3.894526 22 C 3.705764 3.764776 4.834450 2.920988 3.630335 23 H 4.100721 4.453734 5.594486 3.665603 4.407600 6 7 8 9 10 6 C 0.000000 7 H 1.092570 0.000000 8 C 1.488134 2.248262 0.000000 9 O 2.503243 2.931622 1.220536 0.000000 10 C 2.833902 3.515430 2.945261 3.473919 0.000000 11 H 2.888495 3.660400 2.415595 2.695063 1.124049 12 H 3.887508 4.438610 3.967388 4.299302 1.126171 13 C 3.191206 4.057193 3.487022 4.340592 1.522076 14 H 3.405217 4.425954 3.330317 4.179640 2.179849 15 H 4.278735 5.078329 4.573715 5.343115 2.170229 16 C 2.921533 3.629385 3.767173 4.837424 2.519018 17 H 3.666231 4.406365 4.456926 5.598283 3.506819 18 C 2.985431 3.277936 4.181908 5.164650 2.889337 19 H 3.769379 3.890834 5.089222 6.110085 3.983943 20 C 2.635093 2.643211 3.781394 4.524135 2.494402 21 H 3.266769 2.896198 4.491275 5.117191 3.471590 22 C 2.170551 2.423879 2.828249 3.369498 1.489784 23 H 2.560010 2.504663 2.951359 3.105293 2.206037 11 12 13 14 15 11 H 0.000000 12 H 1.800519 0.000000 13 C 2.179919 2.170146 0.000000 14 H 2.291908 2.901688 1.124002 0.000000 15 H 2.903055 2.261028 1.126168 1.800423 0.000000 16 C 3.294063 3.258816 1.489769 2.154536 2.118116 17 H 4.168821 4.215219 2.206111 2.488874 2.593355 18 C 3.837775 3.466554 2.494190 3.395760 2.974577 19 H 4.934942 4.494459 3.471370 4.313620 3.809356 20 C 3.395479 2.975869 2.889080 3.838560 3.464569 21 H 4.313511 3.810580 3.983626 4.935813 4.492080 22 C 2.154495 2.118079 2.519168 3.295433 3.257639 23 H 2.489198 2.592540 3.507012 4.170427 4.214033 16 17 18 19 20 16 C 0.000000 17 H 1.102244 0.000000 18 C 1.394372 2.172235 0.000000 19 H 2.172963 2.516133 1.099486 0.000000 20 C 2.393959 3.396868 1.396785 2.171131 0.000000 21 H 3.394817 4.310846 2.171147 2.509313 1.099492 22 C 2.711031 3.801563 2.393917 3.394721 1.394328 23 H 3.801550 4.882604 3.396833 4.310739 2.172255 21 22 23 21 H 0.000000 22 C 2.172901 0.000000 23 H 2.516145 1.102242 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.076693 0.001716 0.274808 2 6 0 -1.423859 1.140648 -0.238696 3 8 0 -1.883899 2.220193 0.096934 4 6 0 -0.291464 0.704345 -1.100153 5 1 0 0.066946 1.345385 -1.909083 6 6 0 -0.292899 -0.705729 -1.099304 7 1 0 0.065247 -1.348432 -1.907000 8 6 0 -1.426435 -1.138995 -0.237957 9 8 0 -1.889012 -2.217337 0.098064 10 6 0 0.964022 -0.758785 1.440053 11 1 0 -0.048018 -1.140646 1.745741 12 1 0 1.689444 -1.128835 2.217926 13 6 0 0.967939 0.763285 1.437640 14 1 0 -0.041542 1.151253 1.743923 15 1 0 1.696585 1.132177 2.213041 16 6 0 1.373086 1.354534 0.131618 17 1 0 1.215992 2.440403 0.026019 18 6 0 2.307890 0.694273 -0.664919 19 1 0 2.917130 1.248065 -1.393624 20 6 0 2.305663 -0.702507 -0.662059 21 1 0 2.913290 -1.261239 -1.388344 22 6 0 1.368435 -1.356489 0.136728 23 1 0 1.207492 -2.442185 0.035245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201124 0.8807714 0.6753576 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5560922267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000008 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196476290E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000056256 -0.000028978 0.000024623 2 6 0.000016980 0.000021772 0.000007798 3 8 0.000011238 0.000004403 -0.000000548 4 6 -0.000043911 -0.000001924 -0.000020717 5 1 0.000002999 -0.000002604 0.000003385 6 6 -0.000002959 0.000033443 -0.000040613 7 1 0.000001882 -0.000009149 -0.000001462 8 6 0.000023825 -0.000005704 0.000007649 9 8 0.000011502 0.000009688 0.000007927 10 6 0.000022985 -0.000010927 -0.000009114 11 1 0.000014585 0.000018661 -0.000003754 12 1 -0.000001925 -0.000011155 0.000001522 13 6 -0.000019110 -0.000012229 -0.000003403 14 1 -0.000014559 -0.000001103 -0.000003527 15 1 -0.000002110 0.000005075 -0.000002858 16 6 0.000046239 0.000003587 0.000008390 17 1 0.000001315 -0.000003819 -0.000000649 18 6 -0.000018265 0.000003618 0.000014130 19 1 -0.000001711 0.000000222 0.000000060 20 6 -0.000014380 0.000001225 -0.000013598 21 1 -0.000000907 0.000001556 0.000000616 22 6 0.000005116 -0.000018915 0.000031389 23 1 0.000017426 0.000003255 -0.000007247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056256 RMS 0.000016563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032327 RMS 0.000007123 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 15 16 17 18 19 20 21 22 26 27 28 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 --- -0.07148 0.00294 0.00399 0.00742 0.00797 Eigenvalues --- 0.01179 0.01389 0.01769 0.01876 0.02177 Eigenvalues --- 0.02441 0.02606 0.02859 0.03217 0.03407 Eigenvalues --- 0.03736 0.03896 0.04000 0.04548 0.04768 Eigenvalues --- 0.04883 0.04993 0.05244 0.05763 0.06701 Eigenvalues --- 0.07422 0.08119 0.08564 0.09331 0.09745 Eigenvalues --- 0.10114 0.10852 0.11007 0.11915 0.13279 Eigenvalues --- 0.14622 0.15404 0.16481 0.18970 0.21947 Eigenvalues --- 0.26518 0.30587 0.31631 0.32068 0.32788 Eigenvalues --- 0.33509 0.33943 0.34484 0.34783 0.34841 Eigenvalues --- 0.35623 0.36497 0.36817 0.37228 0.40187 Eigenvalues --- 0.42747 0.44714 0.49037 0.51456 0.55977 Eigenvalues --- 0.65258 1.17761 1.187181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D69 D73 1 0.56663 0.45013 -0.16608 -0.14833 0.14676 D82 D12 D91 R6 R21 1 -0.14430 0.14369 0.14204 -0.14013 -0.13769 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00977 0.01224 0.00003 -0.07148 2 R2 -0.00243 0.01468 0.00001 0.00294 3 R3 0.00055 -0.00022 0.00000 0.00399 4 R4 0.00248 -0.01285 -0.00001 0.00742 5 R5 0.01262 -0.02471 -0.00003 0.00797 6 R6 0.06726 -0.14013 0.00000 0.01179 7 R7 -0.26544 0.56663 0.00000 0.01389 8 R8 0.01263 -0.01303 0.00000 0.01769 9 R9 0.00285 -0.00047 0.00000 0.01876 10 R10 -0.22974 0.45013 0.00000 0.02177 11 R11 0.00054 0.00038 0.00000 0.02441 12 R12 0.37111 0.04167 0.00001 0.02606 13 R13 0.00834 -0.00838 0.00000 0.02859 14 R14 -0.00246 0.00214 -0.00001 0.03217 15 R15 0.00953 0.00609 0.00000 0.03407 16 R16 0.02061 -0.01795 0.00000 0.03736 17 R17 -0.00132 -0.00155 0.00000 0.03896 18 R18 -0.00300 0.00550 0.00000 0.04000 19 R19 0.02766 -0.04267 0.00001 0.04548 20 R20 0.00723 -0.00532 0.00000 0.04768 21 R21 0.05777 -0.13769 0.00000 0.04883 22 R22 -0.00279 0.00230 0.00000 0.04993 23 R23 -0.03436 0.10816 -0.00001 0.05244 24 R24 -0.00280 0.00094 0.00001 0.05763 25 R25 0.05683 -0.11804 0.00002 0.06701 26 R26 0.00723 -0.00156 -0.00001 0.07422 27 A1 0.01052 -0.01504 -0.00001 0.08119 28 A2 -0.00061 0.00631 0.00000 0.08564 29 A3 0.00416 -0.01408 -0.00001 0.09331 30 A4 -0.00356 0.00772 0.00003 0.09745 31 A5 -0.03137 0.00700 0.00000 0.10114 32 A6 -0.00629 0.02460 0.00000 0.10852 33 A7 0.06730 -0.06760 0.00000 0.11007 34 A8 -0.05487 0.03943 0.00002 0.11915 35 A9 0.10790 -0.05822 0.00000 0.13279 36 A10 0.00206 -0.01603 -0.00001 0.14622 37 A11 -0.05458 0.02549 0.00000 0.15404 38 A12 -0.01683 0.02827 -0.00001 0.16481 39 A13 0.00194 -0.00087 0.00001 0.18970 40 A14 -0.02198 0.00654 0.00001 0.21947 41 A15 0.10642 -0.06476 0.00001 0.26518 42 A16 0.07279 -0.05353 0.00002 0.30587 43 A17 0.00851 -0.02263 0.00000 0.31631 44 A18 -0.00540 0.00721 0.00000 0.32068 45 A19 0.07493 -0.01239 0.00000 0.32788 46 A20 -0.00311 0.01542 0.00002 0.33509 47 A21 -0.06811 0.03454 0.00000 0.33943 48 A22 0.00836 -0.02463 0.00001 0.34484 49 A23 -0.00452 -0.00178 -0.00001 0.34783 50 A24 0.02970 -0.00598 0.00000 0.34841 51 A25 -0.01239 0.02421 0.00000 0.35623 52 A26 0.00044 -0.02283 0.00002 0.36497 53 A27 0.01188 -0.02133 0.00001 0.36817 54 A28 -0.02437 0.02498 0.00002 0.37228 55 A29 -0.09787 0.05130 -0.00001 0.40187 56 A30 0.00647 0.00936 -0.00001 0.42747 57 A31 -0.00034 -0.01421 -0.00001 0.44714 58 A32 -0.01212 0.02017 0.00002 0.49037 59 A33 0.00506 -0.00062 0.00000 0.51456 60 A34 -0.00435 0.01556 0.00003 0.55977 61 A35 0.00642 -0.03311 0.00001 0.65258 62 A36 0.05737 -0.07243 0.00000 1.17761 63 A37 0.02280 -0.01815 0.00000 1.18718 64 A38 0.08023 -0.07934 0.000001000.00000 65 A39 -0.00142 0.01795 0.000001000.00000 66 A40 -0.04657 0.04506 0.000001000.00000 67 A41 -0.01577 0.00409 0.000001000.00000 68 A42 -0.00693 0.01835 0.000001000.00000 69 A43 -0.01793 0.02577 0.000001000.00000 70 A44 0.02825 -0.04026 0.000001000.00000 71 A45 0.02852 -0.03684 0.000001000.00000 72 A46 -0.01871 0.02191 0.000001000.00000 73 A47 -0.00594 0.01738 0.000001000.00000 74 A48 0.07699 -0.06297 0.000001000.00000 75 A49 0.06709 -0.05186 0.000001000.00000 76 A50 0.02729 -0.02411 0.000001000.00000 77 A51 -0.04708 0.02624 0.000001000.00000 78 A52 -0.00604 0.01346 0.000001000.00000 79 A53 -0.01454 0.01502 0.000001000.00000 80 D1 0.00223 0.04597 0.000001000.00000 81 D2 0.00322 0.06261 0.000001000.00000 82 D3 -0.00305 -0.04987 0.000001000.00000 83 D4 -0.00315 -0.05093 0.000001000.00000 84 D5 -0.04953 -0.01704 0.000001000.00000 85 D6 -0.19028 0.09310 0.000001000.00000 86 D7 -0.00217 -0.05173 0.000001000.00000 87 D8 -0.02917 -0.01497 0.000001000.00000 88 D9 -0.18904 0.11420 0.000001000.00000 89 D10 -0.00093 -0.03063 0.000001000.00000 90 D11 -0.02793 0.00612 0.000001000.00000 91 D12 -0.19192 0.14369 0.000001000.00000 92 D13 0.00016 0.02053 0.000001000.00000 93 D14 -0.07554 0.06937 0.000001000.00000 94 D15 0.00036 0.00007 0.000001000.00000 95 D16 0.19243 -0.12309 0.000001000.00000 96 D17 0.11673 -0.07425 0.000001000.00000 97 D18 -0.11795 0.07129 0.000001000.00000 98 D19 0.07412 -0.05187 0.000001000.00000 99 D20 -0.00158 -0.00302 0.000001000.00000 100 D21 0.03143 -0.01371 0.000001000.00000 101 D22 0.01297 -0.01008 0.000001000.00000 102 D23 0.01111 0.00286 0.000001000.00000 103 D24 0.02657 -0.02410 0.000001000.00000 104 D25 0.00811 -0.02047 0.000001000.00000 105 D26 0.00626 -0.00752 0.000001000.00000 106 D27 0.01048 -0.00838 0.000001000.00000 107 D28 -0.00797 -0.00475 0.000001000.00000 108 D29 -0.00983 0.00820 0.000001000.00000 109 D30 0.00192 0.01707 0.000001000.00000 110 D31 0.00204 0.01837 0.000001000.00000 111 D32 -0.05422 0.01903 0.000001000.00000 112 D33 0.19255 -0.10391 0.000001000.00000 113 D34 0.19267 -0.10261 0.000001000.00000 114 D35 0.13641 -0.10195 0.000001000.00000 115 D36 0.02774 0.00349 0.000001000.00000 116 D37 0.02786 0.00480 0.000001000.00000 117 D38 -0.01109 0.00884 0.000001000.00000 118 D39 0.00969 0.00375 0.000001000.00000 119 D40 0.00846 0.00126 0.000001000.00000 120 D41 -0.02749 0.01060 0.000001000.00000 121 D42 -0.00671 0.00551 0.000001000.00000 122 D43 -0.00794 0.00302 0.000001000.00000 123 D44 -0.02261 -0.00019 0.000001000.00000 124 D45 -0.00183 -0.00528 0.000001000.00000 125 D46 -0.00306 -0.00777 0.000001000.00000 126 D47 0.06213 -0.02505 0.000001000.00000 127 D48 0.07454 -0.04888 0.000001000.00000 128 D49 0.07006 -0.03371 0.000001000.00000 129 D50 -0.02154 -0.01531 0.000001000.00000 130 D51 -0.03510 0.01594 0.000001000.00000 131 D52 -0.01627 -0.02923 0.000001000.00000 132 D53 -0.04684 0.00006 0.000001000.00000 133 D54 -0.03727 -0.00359 0.000001000.00000 134 D55 -0.03721 -0.04244 0.000001000.00000 135 D56 -0.05849 0.01879 0.000001000.00000 136 D57 -0.04892 0.01515 0.000001000.00000 137 D58 -0.04886 -0.02371 0.000001000.00000 138 D59 -0.05810 0.04563 0.000001000.00000 139 D60 -0.04853 0.04198 0.000001000.00000 140 D61 -0.04847 0.00313 0.000001000.00000 141 D62 0.08192 -0.02668 0.000001000.00000 142 D63 0.19526 -0.11905 0.000001000.00000 143 D64 0.01082 0.03104 0.000001000.00000 144 D65 0.07673 -0.02806 0.000001000.00000 145 D66 0.19006 -0.12044 0.000001000.00000 146 D67 0.00563 0.02966 0.000001000.00000 147 D68 0.07037 -0.05596 0.000001000.00000 148 D69 0.18371 -0.14833 0.000001000.00000 149 D70 -0.00073 0.00177 0.000001000.00000 150 D71 0.00540 0.02121 0.000001000.00000 151 D72 0.06213 -0.03346 0.000001000.00000 152 D73 -0.11170 0.14676 0.000001000.00000 153 D74 0.00919 -0.01802 0.000001000.00000 154 D75 0.06592 -0.07270 0.000001000.00000 155 D76 -0.10791 0.10752 0.000001000.00000 156 D77 0.00189 -0.00697 0.000001000.00000 157 D78 0.05862 -0.06165 0.000001000.00000 158 D79 -0.11521 0.11857 0.000001000.00000 159 D80 0.07173 -0.02077 0.000001000.00000 160 D81 0.04641 -0.04254 0.000001000.00000 161 D82 0.17798 -0.14430 0.000001000.00000 162 D83 0.15266 -0.16608 0.000001000.00000 163 D84 -0.00122 0.04804 0.000001000.00000 164 D85 -0.02654 0.02627 0.000001000.00000 165 D86 0.00766 0.04125 0.000001000.00000 166 D87 -0.01730 0.02317 0.000001000.00000 167 D88 -0.01404 0.01370 0.000001000.00000 168 D89 -0.03901 -0.00438 0.000001000.00000 169 D90 -0.03601 0.04246 0.000001000.00000 170 D91 -0.15725 0.14204 0.000001000.00000 171 D92 0.03441 -0.01492 0.000001000.00000 172 D93 -0.06454 0.02977 0.000001000.00000 173 D94 -0.18578 0.12934 0.000001000.00000 174 D95 0.00588 -0.02761 0.000001000.00000 RFO step: Lambda0=1.030247701D-08 Lambda=-1.96029811D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039883 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 0.00002 0.00000 0.00002 0.00002 2.66383 R2 2.66377 0.00003 0.00000 0.00004 0.00004 2.66381 R3 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.81232 0.00001 0.00000 -0.00001 -0.00001 2.81231 R5 2.06470 0.00000 0.00000 -0.00002 -0.00002 2.06468 R6 2.66466 0.00000 0.00000 0.00008 0.00008 2.66474 R7 4.10150 0.00001 0.00000 -0.00014 -0.00014 4.10137 R8 2.06466 0.00000 0.00000 0.00001 0.00001 2.06466 R9 2.81217 0.00003 0.00000 0.00011 0.00011 2.81227 R10 4.10175 0.00001 0.00000 -0.00015 -0.00015 4.10160 R11 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R12 4.56481 0.00001 0.00000 -0.00009 -0.00009 4.56472 R13 2.12415 -0.00002 0.00000 -0.00003 -0.00003 2.12412 R14 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R15 2.87631 0.00001 0.00000 -0.00001 -0.00001 2.87630 R16 2.81528 -0.00001 0.00000 -0.00002 -0.00002 2.81527 R17 2.12406 0.00001 0.00000 0.00000 0.00000 2.12406 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81523 R20 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R21 2.63498 -0.00002 0.00000 0.00002 0.00002 2.63500 R22 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R23 2.63954 0.00001 0.00000 -0.00005 -0.00005 2.63949 R24 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R25 2.63490 0.00001 0.00000 0.00010 0.00010 2.63500 R26 2.08294 0.00000 0.00000 0.00001 0.00001 2.08294 A1 1.88355 -0.00002 0.00000 -0.00001 -0.00001 1.88355 A2 2.02629 0.00000 0.00000 0.00001 0.00001 2.02629 A3 1.90328 0.00001 0.00000 0.00002 0.00002 1.90330 A4 2.35362 -0.00001 0.00000 -0.00003 -0.00003 2.35359 A5 2.10153 0.00000 0.00000 -0.00006 -0.00006 2.10146 A6 1.86716 0.00001 0.00000 0.00004 0.00004 1.86720 A7 1.73881 -0.00001 0.00000 -0.00019 -0.00019 1.73862 A8 2.19875 0.00000 0.00000 -0.00001 -0.00001 2.19874 A9 1.56364 0.00001 0.00000 0.00032 0.00032 1.56396 A10 1.87550 -0.00001 0.00000 -0.00010 -0.00010 1.87539 A11 2.19872 0.00000 0.00000 0.00004 0.00004 2.19877 A12 1.86740 -0.00001 0.00000 -0.00006 -0.00006 1.86733 A13 1.87484 0.00001 0.00000 0.00008 0.00008 1.87491 A14 2.10171 0.00000 0.00000 -0.00009 -0.00009 2.10162 A15 1.56451 0.00000 0.00000 -0.00001 -0.00001 1.56450 A16 1.73769 -0.00001 0.00000 0.00016 0.00016 1.73785 A17 1.90321 0.00001 0.00000 0.00003 0.00003 1.90324 A18 2.02638 -0.00001 0.00000 -0.00005 -0.00005 2.02633 A19 1.53585 0.00001 0.00000 0.00114 0.00114 1.53699 A20 2.35359 0.00000 0.00000 0.00002 0.00002 2.35361 A21 1.61167 0.00000 0.00000 0.00001 0.00001 1.61168 A22 1.56038 -0.00001 0.00000 -0.00105 -0.00105 1.55933 A23 1.85510 0.00000 0.00000 -0.00004 -0.00004 1.85506 A24 1.92034 0.00000 0.00000 -0.00008 -0.00008 1.92026 A25 1.92413 0.00001 0.00000 0.00004 0.00004 1.92417 A26 1.90501 0.00001 0.00000 0.00009 0.00009 1.90510 A27 1.87296 0.00000 0.00000 0.00005 0.00005 1.87301 A28 1.98135 -0.00001 0.00000 -0.00005 -0.00005 1.98130 A29 1.86524 0.00000 0.00000 -0.00008 -0.00008 1.86516 A30 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A31 1.90513 0.00000 0.00000 0.00002 0.00002 1.90515 A32 1.98118 0.00001 0.00000 0.00002 0.00002 1.98120 A33 1.85501 0.00000 0.00000 0.00001 0.00001 1.85503 A34 1.92425 -0.00001 0.00000 -0.00002 -0.00002 1.92424 A35 1.87303 -0.00001 0.00000 -0.00005 -0.00005 1.87297 A36 1.74170 0.00000 0.00000 0.00011 0.00011 1.74181 A37 1.70262 0.00000 0.00000 -0.00001 -0.00001 1.70261 A38 1.61892 0.00000 0.00000 -0.00015 -0.00015 1.61877 A39 2.02217 0.00000 0.00000 -0.00003 -0.00003 2.02214 A40 2.08885 0.00001 0.00000 0.00010 0.00010 2.08895 A41 2.10285 0.00000 0.00000 -0.00005 -0.00005 2.10280 A42 2.10783 0.00000 0.00000 -0.00001 -0.00001 2.10782 A43 2.06153 0.00000 0.00000 -0.00003 -0.00003 2.06150 A44 2.10125 0.00000 0.00000 0.00005 0.00005 2.10129 A45 2.10126 0.00000 0.00000 0.00003 0.00003 2.10129 A46 2.06153 0.00000 0.00000 -0.00002 -0.00002 2.06152 A47 2.10778 0.00000 0.00000 -0.00001 -0.00001 2.10778 A48 1.74175 0.00000 0.00000 -0.00001 -0.00001 1.74174 A49 1.61844 -0.00001 0.00000 0.00001 0.00001 1.61845 A50 1.70230 0.00001 0.00000 0.00017 0.00017 1.70247 A51 2.08917 0.00000 0.00000 0.00003 0.00003 2.08920 A52 2.02204 0.00000 0.00000 0.00002 0.00002 2.02207 A53 2.10295 0.00000 0.00000 -0.00012 -0.00012 2.10283 D1 3.12203 0.00001 0.00000 0.00100 0.00100 3.12303 D2 -0.01710 0.00001 0.00000 0.00087 0.00087 -0.01624 D3 0.01739 -0.00001 0.00000 -0.00096 -0.00096 0.01644 D4 -3.12175 -0.00001 0.00000 -0.00116 -0.00116 -3.12291 D5 1.61938 -0.00001 0.00000 -0.00055 -0.00055 1.61883 D6 2.68160 0.00000 0.00000 -0.00052 -0.00052 2.68108 D7 0.01022 -0.00001 0.00000 -0.00044 -0.00044 0.00978 D8 -1.93954 0.00000 0.00000 -0.00027 -0.00027 -1.93980 D9 -0.45688 0.00000 0.00000 -0.00068 -0.00068 -0.45756 D10 -3.12826 -0.00001 0.00000 -0.00061 -0.00061 -3.12887 D11 1.20517 0.00000 0.00000 -0.00043 -0.00043 1.20474 D12 2.63896 0.00001 0.00000 -0.00040 -0.00040 2.63856 D13 0.00046 0.00000 0.00000 -0.00014 -0.00014 0.00032 D14 -1.85199 0.00001 0.00000 -0.00033 -0.00033 -1.85232 D15 0.00129 0.00000 0.00000 -0.00030 -0.00030 0.00099 D16 -2.63721 -0.00001 0.00000 -0.00004 -0.00004 -2.63725 D17 1.79353 0.00000 0.00000 -0.00023 -0.00023 1.79330 D18 -1.79035 -0.00001 0.00000 -0.00063 -0.00063 -1.79098 D19 1.85435 -0.00001 0.00000 -0.00038 -0.00038 1.85397 D20 0.00189 0.00000 0.00000 -0.00057 -0.00057 0.00133 D21 0.87001 0.00000 0.00000 0.00042 0.00042 0.87043 D22 -1.18941 0.00000 0.00000 0.00043 0.00043 -1.18898 D23 2.97763 0.00001 0.00000 0.00051 0.00051 2.97813 D24 2.97855 0.00000 0.00000 0.00040 0.00040 2.97895 D25 0.91913 0.00000 0.00000 0.00041 0.00041 0.91953 D26 -1.19703 0.00000 0.00000 0.00049 0.00049 -1.19654 D27 -1.07320 0.00000 0.00000 0.00048 0.00048 -1.07271 D28 -3.13262 0.00000 0.00000 0.00049 0.00049 -3.13212 D29 1.03442 0.00001 0.00000 0.00057 0.00057 1.03499 D30 -0.01100 0.00001 0.00000 0.00068 0.00068 -0.01032 D31 3.12749 0.00000 0.00000 0.00094 0.00094 3.12843 D32 -1.55892 -0.00001 0.00000 -0.00053 -0.00053 -1.55945 D33 -2.68308 0.00000 0.00000 0.00088 0.00088 -2.68220 D34 0.45541 0.00000 0.00000 0.00113 0.00113 0.45655 D35 2.05219 -0.00001 0.00000 -0.00033 -0.00033 2.05185 D36 1.93766 0.00001 0.00000 0.00081 0.00081 1.93847 D37 -1.20703 0.00001 0.00000 0.00107 0.00107 -1.20596 D38 1.07012 0.00000 0.00000 0.00049 0.00049 1.07060 D39 -1.03773 0.00000 0.00000 0.00046 0.00046 -1.03727 D40 3.12933 0.00000 0.00000 0.00055 0.00055 3.12988 D41 -2.98147 0.00000 0.00000 0.00054 0.00054 -2.98093 D42 1.19386 0.00000 0.00000 0.00052 0.00052 1.19438 D43 -0.92226 0.00001 0.00000 0.00061 0.00061 -0.92165 D44 -0.87270 0.00001 0.00000 0.00047 0.00047 -0.87223 D45 -2.98054 0.00001 0.00000 0.00044 0.00044 -2.98010 D46 1.18652 0.00001 0.00000 0.00053 0.00053 1.18705 D47 -1.83472 -0.00001 0.00000 0.00056 0.00056 -1.83415 D48 0.06748 0.00000 0.00000 0.00062 0.00062 0.06811 D49 2.42136 0.00000 0.00000 0.00059 0.00060 2.42195 D50 -2.76336 0.00000 0.00000 -0.00042 -0.00042 -2.76378 D51 1.45945 -0.00001 0.00000 -0.00046 -0.00046 1.45899 D52 -0.73895 0.00000 0.00000 -0.00036 -0.00036 -0.73931 D53 0.00180 -0.00001 0.00000 -0.00027 -0.00027 0.00153 D54 2.03103 0.00000 0.00000 -0.00023 -0.00023 2.03080 D55 -2.16379 -0.00001 0.00000 -0.00028 -0.00028 -2.16407 D56 -2.02749 0.00000 0.00000 -0.00023 -0.00023 -2.02771 D57 0.00174 0.00000 0.00000 -0.00019 -0.00019 0.00156 D58 2.09010 0.00000 0.00000 -0.00023 -0.00023 2.08987 D59 2.16740 -0.00001 0.00000 -0.00032 -0.00032 2.16708 D60 -2.08656 0.00000 0.00000 -0.00028 -0.00028 -2.08684 D61 0.00180 -0.00001 0.00000 -0.00032 -0.00032 0.00148 D62 1.01058 0.00000 0.00000 0.00008 0.00008 1.01066 D63 2.73611 -0.00001 0.00000 0.00009 0.00009 2.73620 D64 -0.79386 -0.00001 0.00000 -0.00011 -0.00012 -0.79398 D65 3.02377 0.00000 0.00000 0.00008 0.00008 3.02385 D66 -1.53389 -0.00001 0.00000 0.00009 0.00009 -1.53379 D67 1.21932 -0.00001 0.00000 -0.00012 -0.00012 1.21921 D68 -1.15295 0.00001 0.00000 0.00019 0.00019 -1.15276 D69 0.57258 0.00000 0.00000 0.00021 0.00021 0.57278 D70 -2.95740 0.00000 0.00000 0.00000 0.00000 -2.95740 D71 1.15075 0.00001 0.00000 0.00018 0.00018 1.15094 D72 2.95557 0.00000 0.00000 0.00022 0.00022 2.95579 D73 -0.57522 0.00001 0.00000 0.00026 0.00026 -0.57496 D74 -1.01269 0.00000 0.00000 0.00016 0.00016 -1.01253 D75 0.79213 0.00000 0.00000 0.00020 0.00020 0.79232 D76 -2.73867 0.00000 0.00000 0.00024 0.00024 -2.73843 D77 -3.02588 0.00000 0.00000 0.00018 0.00018 -3.02570 D78 -1.22106 0.00000 0.00000 0.00022 0.00022 -1.22084 D79 1.53133 0.00000 0.00000 0.00026 0.00026 1.53159 D80 1.77626 -0.00001 0.00000 -0.00013 -0.00013 1.77613 D81 -1.19625 -0.00001 0.00000 -0.00014 -0.00014 -1.19639 D82 -2.71079 0.00000 0.00000 -0.00007 -0.00007 -2.71086 D83 0.59988 -0.00001 0.00000 -0.00008 -0.00008 0.59980 D84 0.02341 0.00000 0.00000 -0.00002 -0.00002 0.02339 D85 -2.94911 0.00000 0.00000 -0.00002 -0.00002 -2.94913 D86 2.97341 0.00000 0.00000 -0.00002 -0.00002 2.97339 D87 0.00045 0.00000 0.00000 -0.00006 -0.00006 0.00039 D88 0.00023 0.00000 0.00000 -0.00002 -0.00002 0.00021 D89 -2.97273 0.00000 0.00000 -0.00006 -0.00006 -2.97279 D90 1.19638 0.00000 0.00000 -0.00001 -0.00001 1.19637 D91 -0.59959 0.00001 0.00000 -0.00001 -0.00001 -0.59960 D92 2.94858 0.00001 0.00000 0.00018 0.00018 2.94876 D93 -1.77592 0.00000 0.00000 -0.00005 -0.00005 -1.77597 D94 2.71129 0.00000 0.00000 -0.00005 -0.00005 2.71124 D95 -0.02372 0.00000 0.00000 0.00014 0.00014 -0.02358 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002316 0.001800 NO RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-9.286304D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.490206 -1.261146 1.137487 2 6 0 -2.772612 0.099145 0.898875 3 8 0 -3.390598 0.681087 1.775883 4 6 0 -2.217696 0.485171 -0.426952 5 1 0 -2.660549 1.307759 -0.993494 6 6 0 -1.616030 -0.667329 -0.973009 7 1 0 -1.510352 -0.893569 -2.036664 8 6 0 -1.800306 -1.764116 0.015836 9 8 0 -1.498017 -2.945916 0.056878 10 6 0 0.678050 -0.305184 0.650739 11 1 0 0.264852 -1.225203 1.147014 12 1 0 1.780532 -0.290781 0.880030 13 6 0 0.029389 0.939953 1.238596 14 1 0 -0.710664 0.649748 2.033258 15 1 0 0.817173 1.559761 1.751913 16 6 0 -0.622969 1.808159 0.218781 17 1 0 -1.257698 2.618721 0.612547 18 6 0 -0.082611 1.892557 -1.063869 19 1 0 -0.262397 2.776197 -1.692936 20 6 0 0.513759 0.750516 -1.603331 21 1 0 0.809192 0.724530 -2.662065 22 6 0 0.534107 -0.408559 -0.828459 23 1 0 0.826270 -1.373677 -1.273580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409638 0.000000 3 O 2.233948 1.220536 0.000000 4 C 2.360372 1.488208 2.503311 0.000000 5 H 3.342061 2.248192 2.931747 1.092584 0.000000 6 C 2.360295 2.330045 3.538887 1.410119 2.234371 7 H 3.342224 3.346068 4.533253 2.234376 2.693883 8 C 1.409625 2.279666 3.406731 2.330143 3.345920 9 O 2.233966 3.406750 4.437566 3.538981 4.533047 10 C 3.344941 3.483119 4.335041 3.189267 4.056024 11 H 2.755309 3.322899 4.170340 3.400852 4.422176 12 H 4.387151 4.569848 5.337384 4.277398 5.078250 13 C 3.347151 2.945094 3.471599 2.833773 3.514723 14 H 2.760560 2.416944 2.692447 2.889787 3.660090 15 H 4.390193 3.968328 4.298603 3.887496 4.437940 16 C 3.708264 2.829173 3.369663 2.170351 2.423168 17 H 4.104632 2.953847 3.107578 2.560115 2.503194 18 C 4.537436 3.782168 4.524891 2.635335 2.644373 19 H 5.410597 4.492802 5.119359 3.267217 2.897699 20 C 4.536813 4.181572 5.164098 2.985820 3.280038 21 H 5.409763 5.089275 6.110279 3.770289 3.894020 22 C 3.706523 3.765081 4.834587 2.921024 3.630264 23 H 4.101819 4.454292 5.594931 3.665764 4.407546 6 7 8 9 10 6 C 0.000000 7 H 1.092573 0.000000 8 C 1.488191 2.248262 0.000000 9 O 2.503308 2.931757 1.220538 0.000000 10 C 2.833815 3.515314 2.945137 3.472953 0.000000 11 H 2.888500 3.660210 2.415547 2.693874 1.124035 12 H 3.887437 4.438510 3.967360 4.298395 1.126165 13 C 3.190917 4.057084 3.486390 4.339286 1.522072 14 H 3.404705 4.425562 3.329272 4.177894 2.179858 15 H 4.278505 5.078338 4.573108 5.341757 2.170244 16 C 2.921399 3.629575 3.766756 4.836646 2.519019 17 H 3.666130 4.406624 4.456427 5.597473 3.506821 18 C 2.985405 3.278303 4.181805 5.164326 2.889386 19 H 3.769414 3.891365 5.089155 6.109925 3.983988 20 C 2.635069 2.643448 3.781530 4.524063 2.494459 21 H 3.266785 2.896490 4.491546 5.117425 3.471625 22 C 2.170471 2.423800 2.828400 3.369203 1.489776 23 H 2.560098 2.504516 2.951937 3.105537 2.206049 11 12 13 14 15 11 H 0.000000 12 H 1.800475 0.000000 13 C 2.179846 2.170202 0.000000 14 H 2.291833 2.901825 1.124004 0.000000 15 H 2.902927 2.261138 1.126170 1.800435 0.000000 16 C 3.294104 3.258775 1.489757 2.154515 2.118066 17 H 4.168880 4.215161 2.206081 2.488880 2.593191 18 C 3.837858 3.466555 2.494262 3.395765 2.974725 19 H 4.935028 4.494448 3.471428 4.313612 3.809484 20 C 3.395558 2.975919 2.889126 3.838508 3.464765 21 H 4.313565 3.810615 3.983674 4.935749 4.492313 22 C 2.154506 2.118107 2.519115 3.295283 3.257718 23 H 2.489278 2.592550 3.506983 4.170323 4.214113 16 17 18 19 20 16 C 0.000000 17 H 1.102244 0.000000 18 C 1.394382 2.172214 0.000000 19 H 2.172964 2.516082 1.099486 0.000000 20 C 2.393920 3.396816 1.396758 2.171136 0.000000 21 H 3.394792 4.310809 2.171136 2.509354 1.099488 22 C 2.710973 3.801511 2.393928 3.394763 1.394380 23 H 3.801515 4.882585 3.396812 4.310744 2.172233 21 22 23 21 H 0.000000 22 C 2.172941 0.000000 23 H 2.516079 1.102246 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.077186 0.001236 0.274073 2 6 0 -1.424194 1.140434 -0.238673 3 8 0 -1.884219 2.219819 0.097502 4 6 0 -0.291573 0.704596 -1.100054 5 1 0 0.066683 1.345898 -1.908833 6 6 0 -0.292599 -0.705523 -1.099513 7 1 0 0.065512 -1.347984 -1.907421 8 6 0 -1.426071 -1.139231 -0.238205 9 8 0 -1.887910 -2.217745 0.098285 10 6 0 0.964393 -0.759529 1.439692 11 1 0 -0.047389 -1.142132 1.745251 12 1 0 1.690050 -1.129600 2.217328 13 6 0 0.967304 0.762539 1.438083 14 1 0 -0.042492 1.149695 1.744363 15 1 0 1.695572 1.131528 2.213797 16 6 0 1.372326 1.354766 0.132480 17 1 0 1.214715 2.440625 0.027549 18 6 0 2.307499 0.695503 -0.664470 19 1 0 2.916454 1.250096 -1.392802 20 6 0 2.305971 -0.701252 -0.662473 21 1 0 2.913865 -1.259254 -1.389091 22 6 0 1.369060 -1.356203 0.135984 23 1 0 1.208853 -2.441953 0.033868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200970 0.8808179 0.6753868 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5577701368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000182 0.000016 -0.000158 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197714448E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000015839 -0.000003514 0.000009191 2 6 0.000010201 0.000000233 0.000002296 3 8 0.000003228 -0.000001280 -0.000004064 4 6 -0.000013980 -0.000011025 -0.000007461 5 1 0.000005561 0.000002755 -0.000001528 6 6 0.000008823 0.000008756 0.000004182 7 1 -0.000000033 -0.000003100 0.000001131 8 6 0.000010409 0.000018427 -0.000000730 9 8 -0.000002252 0.000012338 -0.000003156 10 6 0.000015072 -0.000002966 -0.000008001 11 1 0.000013529 0.000004412 -0.000004833 12 1 -0.000000026 -0.000003725 0.000000028 13 6 -0.000002740 -0.000000199 -0.000000920 14 1 -0.000012828 -0.000001460 -0.000003221 15 1 -0.000000491 0.000000465 0.000000471 16 6 -0.000002694 -0.000000654 0.000003805 17 1 -0.000000315 -0.000000083 0.000002429 18 6 -0.000001944 -0.000001123 0.000003184 19 1 0.000000905 0.000000353 0.000000299 20 6 -0.000008851 -0.000014152 0.000005294 21 1 0.000001024 -0.000000039 0.000000411 22 6 -0.000017000 -0.000004837 0.000003032 23 1 0.000010240 0.000000421 -0.000001842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018427 RMS 0.000006816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012935 RMS 0.000003798 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 15 16 17 18 19 20 21 22 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07174 0.00151 0.00365 0.00729 0.00842 Eigenvalues --- 0.01181 0.01393 0.01770 0.01870 0.02172 Eigenvalues --- 0.02441 0.02579 0.02853 0.03211 0.03399 Eigenvalues --- 0.03733 0.03896 0.04000 0.04514 0.04767 Eigenvalues --- 0.04883 0.04994 0.05229 0.05743 0.06666 Eigenvalues --- 0.07417 0.08110 0.08556 0.09309 0.09585 Eigenvalues --- 0.10078 0.10851 0.11005 0.11905 0.13284 Eigenvalues --- 0.14615 0.15390 0.16467 0.18916 0.21899 Eigenvalues --- 0.26584 0.30601 0.31642 0.32068 0.32793 Eigenvalues --- 0.33506 0.33938 0.34481 0.34782 0.34837 Eigenvalues --- 0.35626 0.36486 0.36815 0.37175 0.40177 Eigenvalues --- 0.42764 0.44699 0.49046 0.51454 0.56058 Eigenvalues --- 0.65271 1.17761 1.187091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D12 1 0.56600 0.45328 -0.16559 0.14932 0.14458 D69 D82 D91 R6 R21 1 -0.14448 -0.14429 0.14117 -0.14048 -0.13811 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00977 0.01214 0.00000 -0.07174 2 R2 -0.00243 0.01480 0.00001 0.00151 3 R3 0.00055 -0.00030 0.00000 0.00365 4 R4 0.00249 -0.01243 0.00000 0.00729 5 R5 0.01263 -0.02452 0.00000 0.00842 6 R6 0.06728 -0.14048 0.00000 0.01181 7 R7 -0.26558 0.56600 0.00000 0.01393 8 R8 0.01263 -0.01285 0.00000 0.01770 9 R9 0.00285 -0.00116 0.00000 0.01870 10 R10 -0.22990 0.45328 0.00000 0.02172 11 R11 0.00054 0.00035 0.00000 0.02441 12 R12 0.37098 0.04841 0.00001 0.02579 13 R13 0.00835 -0.00827 0.00000 0.02853 14 R14 -0.00246 0.00223 0.00000 0.03211 15 R15 0.00953 0.00589 0.00000 0.03399 16 R16 0.02062 -0.01736 0.00000 0.03733 17 R17 -0.00132 -0.00156 0.00000 0.03896 18 R18 -0.00300 0.00538 0.00000 0.04000 19 R19 0.02768 -0.04201 0.00001 0.04514 20 R20 0.00723 -0.00532 0.00000 0.04767 21 R21 0.05779 -0.13811 0.00000 0.04883 22 R22 -0.00280 0.00232 0.00000 0.04994 23 R23 -0.03436 0.10877 -0.00001 0.05229 24 R24 -0.00280 0.00091 0.00001 0.05743 25 R25 0.05684 -0.11817 0.00001 0.06666 26 R26 0.00723 -0.00168 0.00000 0.07417 27 A1 0.01051 -0.01494 -0.00001 0.08110 28 A2 -0.00061 0.00663 0.00000 0.08556 29 A3 0.00416 -0.01443 -0.00001 0.09309 30 A4 -0.00355 0.00775 0.00001 0.09585 31 A5 -0.03138 0.00691 0.00000 0.10078 32 A6 -0.00629 0.02452 0.00000 0.10851 33 A7 0.06734 -0.06834 0.00000 0.11005 34 A8 -0.05490 0.03960 0.00001 0.11905 35 A9 0.10790 -0.05765 0.00001 0.13284 36 A10 0.00208 -0.01594 0.00000 0.14615 37 A11 -0.05461 0.02535 -0.00001 0.15390 38 A12 -0.01685 0.02858 0.00000 0.16467 39 A13 0.00194 -0.00105 0.00000 0.18916 40 A14 -0.02199 0.00711 0.00001 0.21899 41 A15 0.10644 -0.06595 -0.00001 0.26584 42 A16 0.07280 -0.05342 0.00001 0.30601 43 A17 0.00852 -0.02278 -0.00001 0.31642 44 A18 -0.00538 0.00712 0.00000 0.32068 45 A19 0.07479 -0.01345 0.00000 0.32793 46 A20 -0.00314 0.01566 0.00000 0.33506 47 A21 -0.06816 0.03538 0.00000 0.33938 48 A22 0.00853 -0.02439 0.00001 0.34481 49 A23 -0.00451 -0.00059 0.00000 0.34782 50 A24 0.02971 -0.00558 0.00000 0.34837 51 A25 -0.01241 0.02488 -0.00001 0.35626 52 A26 0.00044 -0.02358 0.00000 0.36486 53 A27 0.01189 -0.02261 0.00001 0.36815 54 A28 -0.02437 0.02477 0.00001 0.37175 55 A29 -0.09784 0.04808 -0.00001 0.40177 56 A30 0.00646 0.00912 0.00001 0.42764 57 A31 -0.00034 -0.01435 0.00000 0.44699 58 A32 -0.01212 0.02027 -0.00001 0.49046 59 A33 0.00506 -0.00127 0.00001 0.51454 60 A34 -0.00436 0.01542 0.00000 0.56058 61 A35 0.00643 -0.03206 -0.00001 0.65271 62 A36 0.05735 -0.07354 -0.00001 1.17761 63 A37 0.02284 -0.01736 -0.00001 1.18709 64 A38 0.08025 -0.07775 0.000001000.00000 65 A39 -0.00142 0.01710 0.000001000.00000 66 A40 -0.04659 0.04510 0.000001000.00000 67 A41 -0.01576 0.00438 0.000001000.00000 68 A42 -0.00694 0.01834 0.000001000.00000 69 A43 -0.01792 0.02592 0.000001000.00000 70 A44 0.02825 -0.04048 0.000001000.00000 71 A45 0.02852 -0.03687 0.000001000.00000 72 A46 -0.01870 0.02161 0.000001000.00000 73 A47 -0.00594 0.01757 0.000001000.00000 74 A48 0.07697 -0.06331 0.000001000.00000 75 A49 0.06711 -0.05069 0.000001000.00000 76 A50 0.02731 -0.02623 0.000001000.00000 77 A51 -0.04709 0.02570 0.000001000.00000 78 A52 -0.00606 0.01364 0.000001000.00000 79 A53 -0.01454 0.01591 0.000001000.00000 80 D1 0.00212 0.04008 0.000001000.00000 81 D2 0.00312 0.05671 0.000001000.00000 82 D3 -0.00295 -0.04441 0.000001000.00000 83 D4 -0.00303 -0.04521 0.000001000.00000 84 D5 -0.04952 -0.01108 0.000001000.00000 85 D6 -0.19026 0.09722 0.000001000.00000 86 D7 -0.00211 -0.04763 0.000001000.00000 87 D8 -0.02915 -0.01065 0.000001000.00000 88 D9 -0.18901 0.11829 0.000001000.00000 89 D10 -0.00086 -0.02656 0.000001000.00000 90 D11 -0.02789 0.01042 0.000001000.00000 91 D12 -0.19193 0.14458 0.000001000.00000 92 D13 0.00017 0.01980 0.000001000.00000 93 D14 -0.07554 0.06847 0.000001000.00000 94 D15 0.00039 0.00104 0.000001000.00000 95 D16 0.19249 -0.12375 0.000001000.00000 96 D17 0.11678 -0.07508 0.000001000.00000 97 D18 -0.11791 0.07135 0.000001000.00000 98 D19 0.07418 -0.05344 0.000001000.00000 99 D20 -0.00153 -0.00477 0.000001000.00000 100 D21 0.03138 -0.01332 0.000001000.00000 101 D22 0.01291 -0.00875 0.000001000.00000 102 D23 0.01105 0.00349 0.000001000.00000 103 D24 0.02653 -0.02378 0.000001000.00000 104 D25 0.00806 -0.01920 0.000001000.00000 105 D26 0.00620 -0.00697 0.000001000.00000 106 D27 0.01043 -0.00764 0.000001000.00000 107 D28 -0.00804 -0.00306 0.000001000.00000 108 D29 -0.00990 0.00917 0.000001000.00000 109 D30 0.00184 0.01420 0.000001000.00000 110 D31 0.00193 0.01518 0.000001000.00000 111 D32 -0.05413 0.01701 0.000001000.00000 112 D33 0.19248 -0.10804 0.000001000.00000 113 D34 0.19258 -0.10706 0.000001000.00000 114 D35 0.13652 -0.10523 0.000001000.00000 115 D36 0.02766 0.00057 0.000001000.00000 116 D37 0.02775 0.00155 0.000001000.00000 117 D38 -0.01115 0.01039 0.000001000.00000 118 D39 0.00965 0.00565 0.000001000.00000 119 D40 0.00840 0.00234 0.000001000.00000 120 D41 -0.02757 0.01148 0.000001000.00000 121 D42 -0.00678 0.00674 0.000001000.00000 122 D43 -0.00803 0.00343 0.000001000.00000 123 D44 -0.02267 0.00104 0.000001000.00000 124 D45 -0.00188 -0.00370 0.000001000.00000 125 D46 -0.00313 -0.00701 0.000001000.00000 126 D47 0.06202 -0.02080 0.000001000.00000 127 D48 0.07440 -0.04480 0.000001000.00000 128 D49 0.06998 -0.02938 0.000001000.00000 129 D50 -0.02144 -0.01889 0.000001000.00000 130 D51 -0.03500 0.01235 0.000001000.00000 131 D52 -0.01618 -0.03332 0.000001000.00000 132 D53 -0.04677 -0.00562 0.000001000.00000 133 D54 -0.03720 -0.01027 0.000001000.00000 134 D55 -0.03713 -0.04783 0.000001000.00000 135 D56 -0.05844 0.01187 0.000001000.00000 136 D57 -0.04887 0.00722 0.000001000.00000 137 D58 -0.04880 -0.03034 0.000001000.00000 138 D59 -0.05804 0.04098 0.000001000.00000 139 D60 -0.04848 0.03633 0.000001000.00000 140 D61 -0.04841 -0.00122 0.000001000.00000 141 D62 0.08189 -0.02296 0.000001000.00000 142 D63 0.19524 -0.11431 0.000001000.00000 143 D64 0.01077 0.03732 0.000001000.00000 144 D65 0.07670 -0.02329 0.000001000.00000 145 D66 0.19005 -0.11464 0.000001000.00000 146 D67 0.00558 0.03699 0.000001000.00000 147 D68 0.07033 -0.05314 0.000001000.00000 148 D69 0.18368 -0.14448 0.000001000.00000 149 D70 -0.00079 0.00715 0.000001000.00000 150 D71 0.00535 0.02498 0.000001000.00000 151 D72 0.06213 -0.02963 0.000001000.00000 152 D73 -0.11177 0.14932 0.000001000.00000 153 D74 0.00915 -0.01391 0.000001000.00000 154 D75 0.06593 -0.06852 0.000001000.00000 155 D76 -0.10797 0.11043 0.000001000.00000 156 D77 0.00184 -0.00260 0.000001000.00000 157 D78 0.05862 -0.05721 0.000001000.00000 158 D79 -0.11528 0.12174 0.000001000.00000 159 D80 0.07179 -0.02040 0.000001000.00000 160 D81 0.04643 -0.04170 0.000001000.00000 161 D82 0.17805 -0.14429 0.000001000.00000 162 D83 0.15269 -0.16559 0.000001000.00000 163 D84 -0.00122 0.04646 0.000001000.00000 164 D85 -0.02658 0.02516 0.000001000.00000 165 D86 0.00770 0.03904 0.000001000.00000 166 D87 -0.01729 0.02185 0.000001000.00000 167 D88 -0.01403 0.01193 0.000001000.00000 168 D89 -0.03903 -0.00526 0.000001000.00000 169 D90 -0.03604 0.04181 0.000001000.00000 170 D91 -0.15727 0.14117 0.000001000.00000 171 D92 0.03442 -0.01719 0.000001000.00000 172 D93 -0.06459 0.03004 0.000001000.00000 173 D94 -0.18583 0.12940 0.000001000.00000 174 D95 0.00586 -0.02896 0.000001000.00000 RFO step: Lambda0=3.320897030D-11 Lambda=-1.37949121D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083968 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R2 2.66381 0.00001 0.00000 0.00000 0.00000 2.66381 R3 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R4 2.81231 0.00000 0.00000 -0.00002 -0.00002 2.81229 R5 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06468 R6 2.66474 -0.00001 0.00000 -0.00004 -0.00004 2.66469 R7 4.10137 -0.00001 0.00000 0.00012 0.00012 4.10148 R8 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R9 2.81227 -0.00001 0.00000 0.00000 0.00000 2.81227 R10 4.10160 -0.00001 0.00000 0.00000 -0.00001 4.10159 R11 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30648 R12 4.56472 0.00000 0.00000 0.00098 0.00098 4.56570 R13 2.12412 -0.00001 0.00000 -0.00002 -0.00002 2.12410 R14 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R15 2.87630 0.00001 0.00000 0.00002 0.00002 2.87632 R16 2.81527 -0.00001 0.00000 -0.00004 -0.00004 2.81523 R17 2.12406 0.00001 0.00000 0.00002 0.00002 2.12408 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.81523 0.00000 0.00000 0.00000 0.00000 2.81523 R20 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R21 2.63500 0.00000 0.00000 -0.00002 -0.00002 2.63498 R22 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R23 2.63949 0.00000 0.00000 0.00002 0.00002 2.63951 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.63500 -0.00001 0.00000 -0.00005 -0.00005 2.63495 R26 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 A1 1.88355 -0.00001 0.00000 -0.00003 -0.00003 1.88352 A2 2.02629 0.00000 0.00000 0.00002 0.00002 2.02631 A3 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90329 A4 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35357 A5 2.10146 0.00000 0.00000 0.00009 0.00009 2.10155 A6 1.86720 0.00000 0.00000 0.00005 0.00005 1.86725 A7 1.73862 0.00000 0.00000 -0.00042 -0.00042 1.73820 A8 2.19874 0.00000 0.00000 0.00002 0.00002 2.19876 A9 1.56396 0.00000 0.00000 0.00023 0.00023 1.56419 A10 1.87539 0.00000 0.00000 -0.00016 -0.00016 1.87523 A11 2.19877 0.00000 0.00000 -0.00002 -0.00002 2.19875 A12 1.86733 0.00000 0.00000 -0.00005 -0.00005 1.86729 A13 1.87491 0.00001 0.00000 0.00019 0.00019 1.87510 A14 2.10162 0.00000 0.00000 -0.00003 -0.00003 2.10159 A15 1.56450 0.00000 0.00000 -0.00034 -0.00034 1.56416 A16 1.73785 0.00000 0.00000 0.00039 0.00039 1.73824 A17 1.90324 0.00001 0.00000 0.00004 0.00004 1.90328 A18 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02632 A19 1.53699 0.00001 0.00000 0.00167 0.00167 1.53866 A20 2.35361 -0.00001 0.00000 -0.00003 -0.00003 2.35358 A21 1.61168 0.00000 0.00000 0.00000 0.00000 1.61168 A22 1.55933 0.00000 0.00000 -0.00128 -0.00128 1.55805 A23 1.85506 0.00000 0.00000 -0.00001 -0.00001 1.85505 A24 1.92026 0.00000 0.00000 0.00008 0.00009 1.92034 A25 1.92417 0.00000 0.00000 -0.00003 -0.00003 1.92414 A26 1.90510 0.00000 0.00000 -0.00001 -0.00001 1.90509 A27 1.87301 0.00000 0.00000 -0.00002 -0.00002 1.87299 A28 1.98130 0.00000 0.00000 -0.00002 -0.00002 1.98128 A29 1.86516 0.00000 0.00000 -0.00058 -0.00058 1.86458 A30 1.92031 0.00000 0.00000 0.00000 0.00000 1.92030 A31 1.90515 0.00000 0.00000 -0.00002 -0.00002 1.90513 A32 1.98120 0.00000 0.00000 0.00006 0.00006 1.98126 A33 1.85503 0.00000 0.00000 -0.00001 -0.00001 1.85501 A34 1.92424 0.00000 0.00000 -0.00005 -0.00005 1.92418 A35 1.87297 0.00000 0.00000 0.00002 0.00002 1.87299 A36 1.74181 0.00000 0.00000 -0.00003 -0.00003 1.74178 A37 1.70261 0.00000 0.00000 0.00001 0.00001 1.70262 A38 1.61877 0.00000 0.00000 -0.00021 -0.00021 1.61856 A39 2.02214 0.00000 0.00000 -0.00003 -0.00003 2.02212 A40 2.08895 0.00000 0.00000 0.00008 0.00008 2.08903 A41 2.10280 0.00000 0.00000 0.00003 0.00003 2.10283 A42 2.10782 0.00000 0.00000 -0.00002 -0.00001 2.10780 A43 2.06150 0.00000 0.00000 0.00004 0.00004 2.06154 A44 2.10129 0.00000 0.00000 -0.00003 -0.00003 2.10127 A45 2.10129 0.00000 0.00000 -0.00002 -0.00002 2.10127 A46 2.06152 0.00000 0.00000 0.00001 0.00001 2.06153 A47 2.10778 0.00000 0.00000 0.00003 0.00003 2.10780 A48 1.74174 0.00000 0.00000 -0.00004 -0.00004 1.74170 A49 1.61845 -0.00001 0.00000 0.00014 0.00014 1.61860 A50 1.70247 0.00001 0.00000 0.00010 0.00010 1.70257 A51 2.08920 0.00000 0.00000 -0.00012 -0.00012 2.08908 A52 2.02207 0.00000 0.00000 0.00003 0.00003 2.02209 A53 2.10283 0.00000 0.00000 0.00001 0.00001 2.10285 D1 3.12303 0.00000 0.00000 0.00022 0.00022 3.12325 D2 -0.01624 0.00000 0.00000 0.00018 0.00018 -0.01606 D3 0.01644 0.00000 0.00000 -0.00034 -0.00034 0.01609 D4 -3.12291 0.00000 0.00000 -0.00037 -0.00037 -3.12328 D5 1.61883 0.00000 0.00000 0.00023 0.00023 1.61906 D6 2.68108 0.00000 0.00000 0.00036 0.00036 2.68144 D7 0.00978 0.00000 0.00000 0.00007 0.00007 0.00984 D8 -1.93980 0.00000 0.00000 0.00039 0.00039 -1.93941 D9 -0.45756 0.00000 0.00000 0.00030 0.00030 -0.45726 D10 -3.12887 0.00000 0.00000 0.00001 0.00001 -3.12885 D11 1.20474 0.00000 0.00000 0.00034 0.00034 1.20508 D12 2.63856 0.00000 0.00000 -0.00046 -0.00046 2.63810 D13 0.00032 0.00000 0.00000 -0.00027 -0.00027 0.00005 D14 -1.85232 0.00000 0.00000 -0.00077 -0.00076 -1.85308 D15 0.00099 0.00000 0.00000 -0.00080 -0.00080 0.00019 D16 -2.63725 0.00000 0.00000 -0.00060 -0.00060 -2.63785 D17 1.79330 0.00000 0.00000 -0.00110 -0.00110 1.79220 D18 -1.79098 0.00000 0.00000 -0.00098 -0.00098 -1.79196 D19 1.85397 0.00000 0.00000 -0.00078 -0.00078 1.85318 D20 0.00133 0.00000 0.00000 -0.00128 -0.00128 0.00004 D21 0.87043 0.00000 0.00000 0.00088 0.00088 0.87131 D22 -1.18898 0.00000 0.00000 0.00091 0.00091 -1.18807 D23 2.97813 0.00000 0.00000 0.00092 0.00092 2.97905 D24 2.97895 0.00000 0.00000 0.00098 0.00098 2.97992 D25 0.91953 0.00000 0.00000 0.00101 0.00101 0.92054 D26 -1.19654 0.00000 0.00000 0.00101 0.00101 -1.19553 D27 -1.07271 0.00000 0.00000 0.00105 0.00105 -1.07166 D28 -3.13212 0.00000 0.00000 0.00108 0.00108 -3.13104 D29 1.03499 0.00000 0.00000 0.00108 0.00108 1.03607 D30 -0.01032 0.00000 0.00000 0.00039 0.00039 -0.00994 D31 3.12843 0.00000 0.00000 0.00042 0.00042 3.12885 D32 -1.55945 -0.00001 0.00000 -0.00138 -0.00138 -1.56083 D33 -2.68220 0.00000 0.00000 0.00056 0.00056 -2.68164 D34 0.45655 0.00000 0.00000 0.00060 0.00060 0.45714 D35 2.05185 -0.00001 0.00000 -0.00121 -0.00121 2.05065 D36 1.93847 0.00000 0.00000 0.00073 0.00073 1.93921 D37 -1.20596 0.00000 0.00000 0.00077 0.00077 -1.20519 D38 1.07060 0.00000 0.00000 0.00102 0.00102 1.07162 D39 -1.03727 0.00000 0.00000 0.00112 0.00112 -1.03615 D40 3.12988 0.00000 0.00000 0.00107 0.00107 3.13095 D41 -2.98093 0.00000 0.00000 0.00091 0.00091 -2.98001 D42 1.19438 0.00000 0.00000 0.00101 0.00101 1.19539 D43 -0.92165 0.00000 0.00000 0.00096 0.00096 -0.92069 D44 -0.87223 0.00000 0.00000 0.00086 0.00086 -0.87137 D45 -2.98010 0.00000 0.00000 0.00095 0.00095 -2.97915 D46 1.18705 0.00000 0.00000 0.00090 0.00090 1.18795 D47 -1.83415 0.00000 0.00000 0.00176 0.00176 -1.83240 D48 0.06811 0.00000 0.00000 0.00186 0.00186 0.06996 D49 2.42195 0.00000 0.00000 0.00177 0.00177 2.42372 D50 -2.76378 0.00000 0.00000 -0.00134 -0.00134 -2.76512 D51 1.45899 -0.00001 0.00000 -0.00137 -0.00137 1.45762 D52 -0.73931 0.00000 0.00000 -0.00139 -0.00139 -0.74070 D53 0.00153 0.00000 0.00000 -0.00129 -0.00129 0.00024 D54 2.03080 0.00000 0.00000 -0.00132 -0.00132 2.02948 D55 -2.16407 0.00000 0.00000 -0.00126 -0.00126 -2.16533 D56 -2.02771 0.00000 0.00000 -0.00132 -0.00132 -2.02904 D57 0.00156 0.00000 0.00000 -0.00135 -0.00135 0.00021 D58 2.08987 0.00000 0.00000 -0.00130 -0.00130 2.08858 D59 2.16708 -0.00001 0.00000 -0.00128 -0.00128 2.16580 D60 -2.08684 0.00000 0.00000 -0.00131 -0.00131 -2.08815 D61 0.00148 0.00000 0.00000 -0.00125 -0.00125 0.00023 D62 1.01066 0.00000 0.00000 0.00083 0.00083 1.01149 D63 2.73620 0.00000 0.00000 0.00095 0.00095 2.73715 D64 -0.79398 0.00000 0.00000 0.00074 0.00074 -0.79324 D65 3.02385 0.00000 0.00000 0.00080 0.00080 3.02464 D66 -1.53379 0.00000 0.00000 0.00091 0.00091 -1.53288 D67 1.21921 -0.00001 0.00000 0.00070 0.00070 1.21991 D68 -1.15276 0.00001 0.00000 0.00076 0.00076 -1.15200 D69 0.57278 0.00000 0.00000 0.00087 0.00087 0.57366 D70 -2.95740 0.00000 0.00000 0.00066 0.00066 -2.95674 D71 1.15094 0.00000 0.00000 0.00075 0.00075 1.15168 D72 2.95579 0.00000 0.00000 0.00074 0.00074 2.95653 D73 -0.57496 0.00000 0.00000 0.00099 0.00099 -0.57397 D74 -1.01253 0.00000 0.00000 0.00075 0.00075 -1.01178 D75 0.79232 0.00000 0.00000 0.00074 0.00074 0.79306 D76 -2.73843 0.00000 0.00000 0.00099 0.00099 -2.73744 D77 -3.02570 0.00000 0.00000 0.00078 0.00078 -3.02492 D78 -1.22084 0.00000 0.00000 0.00077 0.00077 -1.22008 D79 1.53159 0.00000 0.00000 0.00102 0.00102 1.53261 D80 1.77613 0.00000 0.00000 -0.00004 -0.00004 1.77609 D81 -1.19639 0.00000 0.00000 -0.00002 -0.00002 -1.19641 D82 -2.71086 0.00000 0.00000 -0.00018 -0.00018 -2.71104 D83 0.59980 0.00000 0.00000 -0.00015 -0.00015 0.59965 D84 0.02339 0.00000 0.00000 0.00007 0.00007 0.02346 D85 -2.94913 0.00000 0.00000 0.00010 0.00010 -2.94904 D86 2.97339 0.00000 0.00000 -0.00019 -0.00019 2.97319 D87 0.00039 0.00000 0.00000 -0.00031 -0.00031 0.00007 D88 0.00021 0.00000 0.00000 -0.00017 -0.00017 0.00004 D89 -2.97279 0.00000 0.00000 -0.00029 -0.00029 -2.97308 D90 1.19637 0.00000 0.00000 -0.00002 -0.00002 1.19634 D91 -0.59960 0.00000 0.00000 -0.00004 -0.00004 -0.59964 D92 2.94876 0.00000 0.00000 0.00018 0.00018 2.94894 D93 -1.77597 0.00000 0.00000 -0.00014 -0.00014 -1.77612 D94 2.71124 0.00000 0.00000 -0.00016 -0.00016 2.71108 D95 -0.02358 0.00000 0.00000 0.00006 0.00006 -0.02352 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003939 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-6.895975D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.490930 -1.260164 1.137912 2 6 0 -2.773237 0.099979 0.898382 3 8 0 -3.391564 0.682466 1.774788 4 6 0 -2.217750 0.485220 -0.427425 5 1 0 -2.660082 1.307671 -0.994563 6 6 0 -1.615916 -0.667572 -0.972620 7 1 0 -1.510184 -0.894551 -2.036117 8 6 0 -1.800338 -1.763691 0.016934 9 8 0 -1.497673 -2.945357 0.058962 10 6 0 0.678735 -0.305345 0.650195 11 1 0 0.266658 -1.225896 1.146388 12 1 0 1.781312 -0.289956 0.878983 13 6 0 0.029187 0.939076 1.238614 14 1 0 -0.711243 0.647945 2.032602 15 1 0 0.816401 1.558791 1.752913 16 6 0 -0.622961 1.807830 0.219133 17 1 0 -1.257673 2.618248 0.613234 18 6 0 -0.082683 1.892647 -1.063510 19 1 0 -0.262462 2.776530 -1.692242 20 6 0 0.513568 0.750769 -1.603477 21 1 0 0.808747 0.725137 -2.662291 22 6 0 0.534240 -0.408497 -0.828943 23 1 0 0.826466 -1.373455 -1.274374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409632 0.000000 3 O 2.233957 1.220535 0.000000 4 C 2.360354 1.488200 2.503295 0.000000 5 H 3.342132 2.248236 2.931766 1.092580 0.000000 6 C 2.360331 2.330059 3.538895 1.410096 2.234356 7 H 3.342154 3.345994 4.533163 2.234347 2.693860 8 C 1.409627 2.279638 3.406719 2.330083 3.345975 9 O 2.233957 3.406723 4.437564 3.538918 4.533140 10 C 3.346090 3.484536 4.336797 3.189966 4.056445 11 H 2.757813 3.325719 4.173645 3.402511 4.423623 12 H 4.388667 4.571251 5.339168 4.277861 5.078244 13 C 3.346309 2.945067 3.472012 2.833795 3.514983 14 H 2.758376 2.416307 2.692913 2.889251 3.660183 15 H 4.388983 3.967852 4.298301 3.887480 4.438200 16 C 3.707567 2.828749 3.369224 2.170412 2.423444 17 H 4.103448 2.952950 3.106436 2.560181 2.503871 18 C 4.537194 3.781766 4.524287 2.635141 2.643849 19 H 5.410244 4.492131 5.118269 3.266958 2.897047 20 C 4.537188 4.181616 5.164048 2.985584 3.279172 21 H 5.410252 5.089187 6.110000 3.769863 3.892742 22 C 3.707493 3.765847 4.835447 2.921198 3.629925 23 H 4.103301 4.455305 5.596068 3.665958 4.407125 6 7 8 9 10 6 C 0.000000 7 H 1.092576 0.000000 8 C 1.488189 2.248246 0.000000 9 O 2.503288 2.931777 1.220536 0.000000 10 C 2.833754 3.514940 2.945097 3.472171 0.000000 11 H 2.888945 3.659958 2.416063 2.692936 1.124023 12 H 3.887440 4.438162 3.967775 4.298294 1.126169 13 C 3.190178 4.056564 3.484912 4.337246 1.522082 14 H 3.402995 4.424033 3.326415 4.174392 2.179874 15 H 4.278012 5.078251 4.571634 5.339640 2.170240 16 C 2.921275 3.629900 3.766014 4.835655 2.519074 17 H 3.666044 4.407105 4.455496 5.596294 3.506913 18 C 2.985596 3.279054 4.181687 5.164148 2.889241 19 H 3.769818 3.892544 5.089199 6.110029 3.983819 20 C 2.635218 2.643828 3.781851 4.524394 2.494333 21 H 3.267050 2.897054 4.492197 5.118332 3.471507 22 C 2.170469 2.423466 2.828836 3.369378 1.489755 23 H 2.560187 2.503904 2.952941 3.106491 2.206049 11 12 13 14 15 11 H 0.000000 12 H 1.800463 0.000000 13 C 2.179909 2.170207 0.000000 14 H 2.291931 2.902297 1.124015 0.000000 15 H 2.902511 2.261122 1.126169 1.800434 0.000000 16 C 3.294649 3.258317 1.489755 2.154483 2.118080 17 H 4.169566 4.214700 2.206066 2.489032 2.592894 18 C 3.838098 3.465763 2.494311 3.395627 2.975240 19 H 4.935301 4.493500 3.471485 4.313553 3.809977 20 C 3.395574 2.975380 2.889215 3.838203 3.465539 21 H 4.313517 3.810107 3.983785 4.935418 4.493224 22 C 2.154454 2.118077 2.519092 3.294805 3.258192 23 H 2.489026 2.592807 3.506931 4.169737 4.214575 16 17 18 19 20 16 C 0.000000 17 H 1.102249 0.000000 18 C 1.394370 2.172227 0.000000 19 H 2.172945 2.516092 1.099488 0.000000 20 C 2.393947 3.396849 1.396769 2.171131 0.000000 21 H 3.394792 4.310803 2.171135 2.509322 1.099489 22 C 2.711029 3.801580 2.393926 3.394763 1.394356 23 H 3.801576 4.882663 3.396828 4.310772 2.172221 21 22 23 21 H 0.000000 22 C 2.172935 0.000000 23 H 2.516092 1.102248 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.077330 0.000190 0.273897 2 6 0 -1.424973 1.139913 -0.238475 3 8 0 -1.885645 2.218943 0.097951 4 6 0 -0.291999 0.704978 -1.099835 5 1 0 0.066246 1.346781 -1.908216 6 6 0 -0.292181 -0.705117 -1.099765 7 1 0 0.066056 -1.347079 -1.908019 8 6 0 -1.425291 -1.139725 -0.238440 9 8 0 -1.886232 -2.218622 0.098047 10 6 0 0.965649 -0.760948 1.438917 11 1 0 -0.045256 -1.145655 1.744696 12 1 0 1.692434 -1.130548 2.215728 13 6 0 0.965978 0.761134 1.438813 14 1 0 -0.044694 1.146276 1.744786 15 1 0 1.693071 1.130574 2.215412 16 6 0 1.370839 1.355416 0.134097 17 1 0 1.212093 2.441242 0.030485 18 6 0 2.306764 0.698086 -0.663544 19 1 0 2.915263 1.254210 -1.391094 20 6 0 2.306642 -0.698683 -0.663357 21 1 0 2.915070 -1.255112 -1.390733 22 6 0 1.370546 -1.355613 0.134386 23 1 0 1.211533 -2.441421 0.031010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201008 0.8808394 0.6753957 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5591543702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000355 0.000003 -0.000348 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198462230E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000004149 -0.000000268 0.000006357 2 6 0.000000947 0.000004789 0.000000735 3 8 -0.000000170 -0.000001623 -0.000002892 4 6 -0.000015930 -0.000008999 -0.000001588 5 1 0.000002607 0.000002816 0.000002418 6 6 -0.000009720 0.000005842 -0.000012932 7 1 0.000001721 -0.000003786 -0.000000210 8 6 0.000014372 0.000003399 0.000000148 9 8 -0.000004895 0.000000949 -0.000002630 10 6 0.000008638 -0.000000568 0.000006544 11 1 0.000003049 0.000005354 0.000002482 12 1 -0.000000113 -0.000003854 0.000000464 13 6 0.000000833 -0.000004630 0.000006527 14 1 -0.000002828 -0.000000355 -0.000000450 15 1 -0.000000012 0.000000002 -0.000000654 16 6 0.000007534 0.000001954 -0.000006040 17 1 0.000001767 -0.000000822 -0.000000269 18 6 -0.000004073 0.000005818 0.000004790 19 1 -0.000001237 0.000000032 -0.000000175 20 6 -0.000003734 -0.000001153 -0.000006055 21 1 -0.000001411 -0.000000372 -0.000000208 22 6 0.000003437 -0.000005689 0.000004450 23 1 0.000003368 0.000001161 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015930 RMS 0.000004773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006571 RMS 0.000001939 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07151 0.00142 0.00392 0.00733 0.00833 Eigenvalues --- 0.01180 0.01393 0.01761 0.01866 0.02167 Eigenvalues --- 0.02440 0.02579 0.02845 0.03206 0.03387 Eigenvalues --- 0.03731 0.03895 0.04000 0.04486 0.04764 Eigenvalues --- 0.04882 0.04995 0.05225 0.05737 0.06657 Eigenvalues --- 0.07412 0.08110 0.08547 0.09297 0.09491 Eigenvalues --- 0.10050 0.10851 0.11005 0.11910 0.13275 Eigenvalues --- 0.14615 0.15371 0.16450 0.18866 0.21850 Eigenvalues --- 0.26632 0.30617 0.31656 0.32069 0.32800 Eigenvalues --- 0.33522 0.33936 0.34482 0.34781 0.34838 Eigenvalues --- 0.35625 0.36484 0.36810 0.37166 0.40177 Eigenvalues --- 0.42766 0.44692 0.49048 0.51457 0.56109 Eigenvalues --- 0.65268 1.17760 1.187131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D83 D73 D69 1 0.56429 0.45677 -0.16506 0.14868 -0.14451 D82 D12 D91 R6 R21 1 -0.14437 0.14382 0.14106 -0.14072 -0.13830 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00979 0.01197 0.00001 -0.07151 2 R2 -0.00244 0.01485 0.00000 0.00142 3 R3 0.00055 -0.00034 0.00000 0.00392 4 R4 0.00249 -0.01197 0.00000 0.00733 5 R5 0.01264 -0.02433 0.00000 0.00833 6 R6 0.06732 -0.14072 0.00000 0.01180 7 R7 -0.26584 0.56429 0.00000 0.01393 8 R8 0.01264 -0.01279 0.00000 0.01761 9 R9 0.00288 -0.00189 0.00000 0.01866 10 R10 -0.23015 0.45677 0.00000 0.02167 11 R11 0.00054 0.00035 0.00000 0.02440 12 R12 0.37064 0.04665 0.00000 0.02579 13 R13 0.00836 -0.00836 0.00000 0.02845 14 R14 -0.00246 0.00220 0.00000 0.03206 15 R15 0.00954 0.00583 0.00000 0.03387 16 R16 0.02060 -0.01710 0.00000 0.03731 17 R17 -0.00133 -0.00160 0.00000 0.03895 18 R18 -0.00300 0.00533 0.00000 0.04000 19 R19 0.02774 -0.04162 0.00000 0.04486 20 R20 0.00723 -0.00527 0.00000 0.04764 21 R21 0.05783 -0.13830 0.00000 0.04882 22 R22 -0.00280 0.00232 0.00000 0.04995 23 R23 -0.03437 0.10909 0.00000 0.05225 24 R24 -0.00280 0.00092 0.00000 0.05737 25 R25 0.05688 -0.11841 0.00001 0.06657 26 R26 0.00724 -0.00172 0.00000 0.07412 27 A1 0.01051 -0.01498 0.00000 0.08110 28 A2 -0.00061 0.00689 0.00000 0.08547 29 A3 0.00416 -0.01460 0.00000 0.09297 30 A4 -0.00355 0.00766 0.00001 0.09491 31 A5 -0.03137 0.00630 0.00001 0.10050 32 A6 -0.00626 0.02447 0.00000 0.10851 33 A7 0.06738 -0.06936 0.00000 0.11005 34 A8 -0.05492 0.03964 0.00000 0.11910 35 A9 0.10793 -0.05581 0.00000 0.13275 36 A10 0.00211 -0.01591 0.00000 0.14615 37 A11 -0.05463 0.02550 0.00000 0.15371 38 A12 -0.01690 0.02869 0.00000 0.16450 39 A13 0.00194 -0.00113 0.00001 0.18866 40 A14 -0.02198 0.00712 0.00001 0.21850 41 A15 0.10650 -0.06690 0.00000 0.26632 42 A16 0.07280 -0.05275 0.00000 0.30617 43 A17 0.00855 -0.02258 0.00000 0.31656 44 A18 -0.00538 0.00679 0.00000 0.32069 45 A19 0.07459 -0.00875 0.00000 0.32800 46 A20 -0.00317 0.01580 0.00000 0.33522 47 A21 -0.06827 0.03597 0.00000 0.33936 48 A22 0.00876 -0.02993 0.00000 0.34482 49 A23 -0.00451 0.00010 0.00000 0.34781 50 A24 0.02977 -0.00619 0.00000 0.34838 51 A25 -0.01247 0.02540 0.00000 0.35625 52 A26 0.00043 -0.02352 0.00000 0.36484 53 A27 0.01192 -0.02298 0.00000 0.36810 54 A28 -0.02440 0.02455 0.00001 0.37166 55 A29 -0.09774 0.04843 0.00000 0.40177 56 A30 0.00647 0.00903 0.00000 0.42766 57 A31 -0.00034 -0.01448 0.00001 0.44692 58 A32 -0.01213 0.02047 0.00001 0.49048 59 A33 0.00507 -0.00139 0.00000 0.51457 60 A34 -0.00436 0.01533 0.00000 0.56109 61 A35 0.00644 -0.03183 0.00001 0.65268 62 A36 0.05734 -0.07243 0.00000 1.17760 63 A37 0.02290 -0.01707 0.00000 1.18713 64 A38 0.08029 -0.07749 0.000001000.00000 65 A39 -0.00142 0.01640 0.000001000.00000 66 A40 -0.04659 0.04468 0.000001000.00000 67 A41 -0.01576 0.00483 0.000001000.00000 68 A42 -0.00694 0.01841 0.000001000.00000 69 A43 -0.01794 0.02589 0.000001000.00000 70 A44 0.02827 -0.04060 0.000001000.00000 71 A45 0.02854 -0.03705 0.000001000.00000 72 A46 -0.01871 0.02166 0.000001000.00000 73 A47 -0.00595 0.01753 0.000001000.00000 74 A48 0.07693 -0.06451 0.000001000.00000 75 A49 0.06714 -0.05021 0.000001000.00000 76 A50 0.02738 -0.02688 0.000001000.00000 77 A51 -0.04710 0.02575 0.000001000.00000 78 A52 -0.00609 0.01397 0.000001000.00000 79 A53 -0.01457 0.01608 0.000001000.00000 80 D1 0.00210 0.04367 0.000001000.00000 81 D2 0.00310 0.05967 0.000001000.00000 82 D3 -0.00292 -0.04814 0.000001000.00000 83 D4 -0.00299 -0.05058 0.000001000.00000 84 D5 -0.04964 -0.01261 0.000001000.00000 85 D6 -0.19039 0.09517 0.000001000.00000 86 D7 -0.00212 -0.04865 0.000001000.00000 87 D8 -0.02919 -0.01128 0.000001000.00000 88 D9 -0.18914 0.11545 0.000001000.00000 89 D10 -0.00086 -0.02837 0.000001000.00000 90 D11 -0.02794 0.00900 0.000001000.00000 91 D12 -0.19194 0.14382 0.000001000.00000 92 D13 0.00020 0.01856 0.000001000.00000 93 D14 -0.07549 0.06645 0.000001000.00000 94 D15 0.00049 0.00161 0.000001000.00000 95 D16 0.19263 -0.12365 0.000001000.00000 96 D17 0.11694 -0.07575 0.000001000.00000 97 D18 -0.11786 0.06943 0.000001000.00000 98 D19 0.07428 -0.05583 0.000001000.00000 99 D20 -0.00141 -0.00793 0.000001000.00000 100 D21 0.03130 -0.01082 0.000001000.00000 101 D22 0.01281 -0.00586 0.000001000.00000 102 D23 0.01095 0.00582 0.000001000.00000 103 D24 0.02643 -0.02163 0.000001000.00000 104 D25 0.00794 -0.01667 0.000001000.00000 105 D26 0.00608 -0.00499 0.000001000.00000 106 D27 0.01032 -0.00471 0.000001000.00000 107 D28 -0.00817 0.00025 0.000001000.00000 108 D29 -0.01003 0.01193 0.000001000.00000 109 D30 0.00180 0.01731 0.000001000.00000 110 D31 0.00190 0.02037 0.000001000.00000 111 D32 -0.05392 0.01495 0.000001000.00000 112 D33 0.19250 -0.10543 0.000001000.00000 113 D34 0.19259 -0.10237 0.000001000.00000 114 D35 0.13678 -0.10780 0.000001000.00000 115 D36 0.02761 0.00390 0.000001000.00000 116 D37 0.02770 0.00696 0.000001000.00000 117 D38 -0.01126 0.01342 0.000001000.00000 118 D39 0.00953 0.00871 0.000001000.00000 119 D40 0.00827 0.00525 0.000001000.00000 120 D41 -0.02769 0.01429 0.000001000.00000 121 D42 -0.00690 0.00957 0.000001000.00000 122 D43 -0.00815 0.00611 0.000001000.00000 123 D44 -0.02276 0.00372 0.000001000.00000 124 D45 -0.00197 -0.00099 0.000001000.00000 125 D46 -0.00323 -0.00446 0.000001000.00000 126 D47 0.06172 -0.01851 0.000001000.00000 127 D48 0.07404 -0.04211 0.000001000.00000 128 D49 0.06972 -0.02683 0.000001000.00000 129 D50 -0.02116 -0.02115 0.000001000.00000 130 D51 -0.03475 0.00996 0.000001000.00000 131 D52 -0.01588 -0.03536 0.000001000.00000 132 D53 -0.04655 -0.00534 0.000001000.00000 133 D54 -0.03697 -0.01027 0.000001000.00000 134 D55 -0.03690 -0.04750 0.000001000.00000 135 D56 -0.05825 0.01164 0.000001000.00000 136 D57 -0.04867 0.00671 0.000001000.00000 137 D58 -0.04860 -0.03052 0.000001000.00000 138 D59 -0.05788 0.04131 0.000001000.00000 139 D60 -0.04830 0.03638 0.000001000.00000 140 D61 -0.04822 -0.00085 0.000001000.00000 141 D62 0.08179 -0.02343 0.000001000.00000 142 D63 0.19514 -0.11492 0.000001000.00000 143 D64 0.01061 0.03815 0.000001000.00000 144 D65 0.07659 -0.02288 0.000001000.00000 145 D66 0.18994 -0.11436 0.000001000.00000 146 D67 0.00542 0.03871 0.000001000.00000 147 D68 0.07023 -0.05303 0.000001000.00000 148 D69 0.18358 -0.14451 0.000001000.00000 149 D70 -0.00095 0.00856 0.000001000.00000 150 D71 0.00524 0.02520 0.000001000.00000 151 D72 0.06208 -0.02869 0.000001000.00000 152 D73 -0.11193 0.14868 0.000001000.00000 153 D74 0.00905 -0.01364 0.000001000.00000 154 D75 0.06588 -0.06753 0.000001000.00000 155 D76 -0.10813 0.10985 0.000001000.00000 156 D77 0.00173 -0.00227 0.000001000.00000 157 D78 0.05856 -0.05615 0.000001000.00000 158 D79 -0.11545 0.12122 0.000001000.00000 159 D80 0.07187 -0.02182 0.000001000.00000 160 D81 0.04646 -0.04251 0.000001000.00000 161 D82 0.17816 -0.14437 0.000001000.00000 162 D83 0.15275 -0.16506 0.000001000.00000 163 D84 -0.00124 0.04447 0.000001000.00000 164 D85 -0.02665 0.02378 0.000001000.00000 165 D86 0.00779 0.03762 0.000001000.00000 166 D87 -0.01725 0.02155 0.000001000.00000 167 D88 -0.01400 0.01110 0.000001000.00000 168 D89 -0.03904 -0.00497 0.000001000.00000 169 D90 -0.03609 0.04060 0.000001000.00000 170 D91 -0.15727 0.14106 0.000001000.00000 171 D92 0.03447 -0.01884 0.000001000.00000 172 D93 -0.06468 0.02996 0.000001000.00000 173 D94 -0.18587 0.13042 0.000001000.00000 174 D95 0.00587 -0.02948 0.000001000.00000 RFO step: Lambda0=1.064818990D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008551 RMS(Int)= 0.00000000 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 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R2 2.66381 0.00001 0.00000 0.00001 0.00001 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.81229 0.00000 0.00000 -0.00001 -0.00001 2.81228 R5 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R6 2.66469 0.00000 0.00000 0.00002 0.00002 2.66471 R7 4.10148 0.00001 0.00000 -0.00003 -0.00003 4.10145 R8 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R9 2.81227 0.00000 0.00000 0.00001 0.00001 2.81228 R10 4.10159 0.00000 0.00000 -0.00009 -0.00009 4.10150 R11 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R12 4.56570 0.00001 0.00000 0.00019 0.00019 4.56589 R13 2.12410 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R15 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R16 2.81523 0.00001 0.00000 0.00001 0.00001 2.81524 R17 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.81523 0.00001 0.00000 0.00002 0.00002 2.81525 R20 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R21 2.63498 0.00000 0.00000 0.00000 0.00000 2.63498 R22 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R23 2.63951 0.00000 0.00000 -0.00001 -0.00001 2.63950 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.63495 0.00000 0.00000 0.00003 0.00003 2.63498 R26 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A1 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 A2 2.02631 0.00000 0.00000 0.00000 0.00000 2.02632 A3 1.90329 0.00000 0.00000 0.00000 0.00000 1.90329 A4 2.35357 0.00000 0.00000 -0.00001 -0.00001 2.35357 A5 2.10155 0.00000 0.00000 -0.00001 -0.00001 2.10155 A6 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A7 1.73820 0.00000 0.00000 -0.00003 -0.00003 1.73817 A8 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A9 1.56419 0.00000 0.00000 0.00001 0.00001 1.56420 A10 1.87523 0.00000 0.00000 -0.00004 -0.00004 1.87519 A11 2.19875 0.00000 0.00000 0.00002 0.00002 2.19877 A12 1.86729 0.00000 0.00000 -0.00002 -0.00002 1.86726 A13 1.87510 0.00000 0.00000 0.00003 0.00003 1.87513 A14 2.10159 0.00000 0.00000 -0.00003 -0.00003 2.10156 A15 1.56416 0.00000 0.00000 0.00002 0.00002 1.56418 A16 1.73824 0.00000 0.00000 0.00000 0.00000 1.73825 A17 1.90328 0.00000 0.00000 0.00001 0.00001 1.90329 A18 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 A19 1.53866 0.00000 0.00000 0.00012 0.00012 1.53877 A20 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A21 1.61168 0.00000 0.00000 0.00003 0.00003 1.61171 A22 1.55805 0.00000 0.00000 -0.00006 -0.00006 1.55799 A23 1.85505 0.00000 0.00000 -0.00001 -0.00001 1.85504 A24 1.92034 0.00000 0.00000 -0.00002 -0.00002 1.92032 A25 1.92414 0.00000 0.00000 0.00001 0.00001 1.92415 A26 1.90509 0.00000 0.00000 0.00004 0.00004 1.90512 A27 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A28 1.98128 0.00000 0.00000 -0.00002 -0.00002 1.98126 A29 1.86458 0.00000 0.00000 -0.00011 -0.00011 1.86447 A30 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A31 1.90513 0.00000 0.00000 0.00000 0.00000 1.90513 A32 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A33 1.85501 0.00000 0.00000 0.00001 0.00001 1.85503 A34 1.92418 0.00000 0.00000 -0.00003 -0.00003 1.92416 A35 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A36 1.74178 0.00000 0.00000 0.00000 0.00000 1.74178 A37 1.70262 0.00000 0.00000 0.00002 0.00002 1.70264 A38 1.61856 0.00000 0.00000 -0.00001 -0.00001 1.61856 A39 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A40 2.08903 0.00000 0.00000 0.00003 0.00003 2.08907 A41 2.10283 0.00000 0.00000 -0.00001 -0.00001 2.10282 A42 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A43 2.06154 0.00000 0.00000 -0.00002 -0.00002 2.06152 A44 2.10127 0.00000 0.00000 0.00002 0.00002 2.10128 A45 2.10127 0.00000 0.00000 0.00001 0.00001 2.10128 A46 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A47 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A48 1.74170 0.00000 0.00000 0.00005 0.00005 1.74176 A49 1.61860 0.00000 0.00000 -0.00001 -0.00001 1.61858 A50 1.70257 0.00000 0.00000 0.00003 0.00003 1.70260 A51 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A52 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A53 2.10285 0.00000 0.00000 -0.00003 -0.00003 2.10282 D1 3.12325 0.00000 0.00000 -0.00003 -0.00003 3.12321 D2 -0.01606 0.00000 0.00000 -0.00003 -0.00003 -0.01609 D3 0.01609 0.00000 0.00000 0.00001 0.00001 0.01610 D4 -3.12328 0.00000 0.00000 0.00007 0.00007 -3.12321 D5 1.61906 0.00000 0.00000 0.00008 0.00008 1.61914 D6 2.68144 0.00000 0.00000 0.00010 0.00010 2.68153 D7 0.00984 0.00000 0.00000 0.00004 0.00004 0.00989 D8 -1.93941 0.00000 0.00000 0.00009 0.00009 -1.93932 D9 -0.45726 0.00000 0.00000 0.00009 0.00009 -0.45716 D10 -3.12885 0.00000 0.00000 0.00004 0.00004 -3.12881 D11 1.20508 0.00000 0.00000 0.00009 0.00009 1.20517 D12 2.63810 0.00000 0.00000 -0.00011 -0.00011 2.63799 D13 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D14 -1.85308 0.00000 0.00000 -0.00004 -0.00004 -1.85313 D15 0.00019 0.00000 0.00000 -0.00016 -0.00016 0.00004 D16 -2.63785 0.00000 0.00000 -0.00008 -0.00008 -2.63793 D17 1.79220 0.00000 0.00000 -0.00009 -0.00009 1.79211 D18 -1.79196 0.00000 0.00000 -0.00015 -0.00015 -1.79211 D19 1.85318 0.00000 0.00000 -0.00007 -0.00007 1.85311 D20 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D21 0.87131 0.00000 0.00000 0.00005 0.00005 0.87136 D22 -1.18807 0.00000 0.00000 0.00007 0.00007 -1.18800 D23 2.97905 0.00000 0.00000 0.00008 0.00008 2.97913 D24 2.97992 0.00000 0.00000 0.00004 0.00004 2.97996 D25 0.92054 0.00000 0.00000 0.00006 0.00006 0.92060 D26 -1.19553 0.00000 0.00000 0.00008 0.00008 -1.19545 D27 -1.07166 0.00000 0.00000 0.00006 0.00006 -1.07160 D28 -3.13104 0.00000 0.00000 0.00008 0.00008 -3.13096 D29 1.03607 0.00000 0.00000 0.00009 0.00009 1.03616 D30 -0.00994 0.00000 0.00000 0.00001 0.00001 -0.00992 D31 3.12885 0.00000 0.00000 -0.00006 -0.00006 3.12879 D32 -1.56083 0.00000 0.00000 -0.00012 -0.00012 -1.56095 D33 -2.68164 0.00000 0.00000 0.00007 0.00007 -2.68157 D34 0.45714 0.00000 0.00000 -0.00001 -0.00001 0.45713 D35 2.05065 0.00000 0.00000 -0.00007 -0.00007 2.05058 D36 1.93921 0.00000 0.00000 0.00004 0.00004 1.93925 D37 -1.20519 0.00000 0.00000 -0.00003 -0.00003 -1.20523 D38 1.07162 0.00000 0.00000 0.00006 0.00006 1.07169 D39 -1.03615 0.00000 0.00000 0.00006 0.00006 -1.03610 D40 3.13095 0.00000 0.00000 0.00008 0.00008 3.13103 D41 -2.98001 0.00000 0.00000 0.00010 0.00010 -2.97991 D42 1.19539 0.00000 0.00000 0.00010 0.00010 1.19549 D43 -0.92069 0.00000 0.00000 0.00012 0.00012 -0.92057 D44 -0.87137 0.00000 0.00000 0.00007 0.00007 -0.87130 D45 -2.97915 0.00000 0.00000 0.00007 0.00007 -2.97908 D46 1.18795 0.00000 0.00000 0.00009 0.00009 1.18805 D47 -1.83240 0.00000 0.00000 0.00013 0.00013 -1.83226 D48 0.06996 0.00000 0.00000 0.00015 0.00015 0.07011 D49 2.42372 0.00000 0.00000 0.00014 0.00014 2.42386 D50 -2.76512 0.00000 0.00000 -0.00009 -0.00009 -2.76521 D51 1.45762 0.00000 0.00000 -0.00012 -0.00012 1.45750 D52 -0.74070 0.00000 0.00000 -0.00008 -0.00008 -0.74078 D53 0.00024 0.00000 0.00000 -0.00020 -0.00020 0.00004 D54 2.02948 0.00000 0.00000 -0.00018 -0.00018 2.02930 D55 -2.16533 0.00000 0.00000 -0.00017 -0.00017 -2.16550 D56 -2.02904 0.00000 0.00000 -0.00020 -0.00020 -2.02923 D57 0.00021 0.00000 0.00000 -0.00018 -0.00018 0.00003 D58 2.08858 0.00000 0.00000 -0.00017 -0.00017 2.08841 D59 2.16580 0.00000 0.00000 -0.00022 -0.00022 2.16558 D60 -2.08815 0.00000 0.00000 -0.00020 -0.00020 -2.08834 D61 0.00023 0.00000 0.00000 -0.00019 -0.00019 0.00004 D62 1.01149 0.00000 0.00000 0.00009 0.00009 1.01159 D63 2.73715 0.00000 0.00000 0.00011 0.00011 2.73726 D64 -0.79324 0.00000 0.00000 0.00003 0.00003 -0.79321 D65 3.02464 0.00000 0.00000 0.00009 0.00009 3.02474 D66 -1.53288 0.00000 0.00000 0.00011 0.00011 -1.53277 D67 1.21991 0.00000 0.00000 0.00003 0.00003 1.21994 D68 -1.15200 0.00000 0.00000 0.00013 0.00013 -1.15187 D69 0.57366 0.00000 0.00000 0.00015 0.00015 0.57380 D70 -2.95674 0.00000 0.00000 0.00007 0.00007 -2.95667 D71 1.15168 0.00000 0.00000 0.00012 0.00012 1.15180 D72 2.95653 0.00000 0.00000 0.00014 0.00014 2.95666 D73 -0.57397 0.00000 0.00000 0.00011 0.00011 -0.57386 D74 -1.01178 0.00000 0.00000 0.00013 0.00013 -1.01166 D75 0.79306 0.00000 0.00000 0.00015 0.00015 0.79321 D76 -2.73744 0.00000 0.00000 0.00012 0.00012 -2.73731 D77 -3.02492 0.00000 0.00000 0.00012 0.00012 -3.02480 D78 -1.22008 0.00000 0.00000 0.00014 0.00014 -1.21993 D79 1.53261 0.00000 0.00000 0.00012 0.00012 1.53273 D80 1.77609 0.00000 0.00000 -0.00002 -0.00002 1.77607 D81 -1.19641 0.00000 0.00000 0.00001 0.00001 -1.19639 D82 -2.71104 0.00000 0.00000 -0.00002 -0.00002 -2.71106 D83 0.59965 0.00000 0.00000 0.00002 0.00002 0.59967 D84 0.02346 0.00000 0.00000 -0.00004 -0.00004 0.02342 D85 -2.94904 0.00000 0.00000 -0.00001 -0.00001 -2.94904 D86 2.97319 0.00000 0.00000 -0.00008 -0.00008 2.97312 D87 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00001 D88 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D89 -2.97308 0.00000 0.00000 -0.00003 -0.00003 -2.97311 D90 1.19634 0.00000 0.00000 0.00004 0.00004 1.19638 D91 -0.59964 0.00000 0.00000 -0.00002 -0.00002 -0.59966 D92 2.94894 0.00000 0.00000 0.00006 0.00006 2.94900 D93 -1.77612 0.00000 0.00000 0.00005 0.00005 -1.77607 D94 2.71108 0.00000 0.00000 -0.00001 -0.00001 2.71107 D95 -0.02352 0.00000 0.00000 0.00007 0.00007 -0.02345 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.790001D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 1.4092 1.3984 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4096 1.4092 1.3985 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2205 1.2165 1.2199 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4882 1.4975 1.511 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0926 1.0905 1.1209 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4101 1.3486 1.5492 -DE/DX = 0.0 ! ! R7 R(4,16) 2.1704 2.1 1.5362 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0926 1.0905 1.1209 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4882 1.4975 1.511 -DE/DX = 0.0 ! ! R10 R(6,22) 2.1705 2.0108 1.5361 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2205 1.2165 1.2199 -DE/DX = 0.0 ! ! R12 R(8,11) 2.4161 0.8749 2.5656 -DE/DX = 0.0 ! ! R13 R(10,11) 1.124 1.1261 1.1207 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1262 1.1234 1.1192 -DE/DX = 0.0 ! ! R15 R(10,13) 1.5221 1.5205 1.5254 -DE/DX = 0.0 ! ! R16 R(10,22) 1.4898 1.4833 1.5352 -DE/DX = 0.0 ! ! R17 R(13,14) 1.124 1.1234 1.1207 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1262 1.1261 1.1192 -DE/DX = 0.0 ! ! R19 R(13,16) 1.4898 1.4833 1.5351 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1022 1.1003 1.1181 -DE/DX = 0.0 ! ! R21 R(16,18) 1.3944 1.3428 1.5043 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0995 1.0997 1.0931 -DE/DX = 0.0 ! ! R23 R(18,20) 1.3968 1.4495 1.3441 -DE/DX = 0.0 ! ! R24 R(20,21) 1.0995 1.0997 1.0931 -DE/DX = 0.0 ! ! R25 R(20,22) 1.3944 1.3428 1.5043 -DE/DX = 0.0 ! ! R26 R(22,23) 1.1022 1.1003 1.1181 -DE/DX = 0.0 ! ! A1 A(2,1,8) 107.9177 107.5006 109.6379 -DE/DX = 0.0 ! ! A2 A(1,2,3) 116.0992 117.0335 115.715 -DE/DX = 0.0 ! ! A3 A(1,2,4) 109.0507 108.2733 111.0642 -DE/DX = 0.0 ! ! A4 A(3,2,4) 134.8499 134.6932 133.2126 -DE/DX = 0.0 ! ! A5 A(2,4,5) 120.4102 121.6363 108.9045 -DE/DX = 0.0 ! ! A6 A(2,4,6) 106.9854 107.9764 104.1082 -DE/DX = 0.0 ! ! A7 A(2,4,16) 99.5916 89.5239 113.1755 -DE/DX = 0.0 ! ! A8 A(5,4,6) 125.9797 130.3873 111.2862 -DE/DX = 0.0 ! ! A9 A(5,4,16) 89.6214 72.1503 109.6991 -DE/DX = 0.0 ! ! A10 A(6,4,16) 107.4429 110.4447 109.5805 -DE/DX = 0.0 ! ! A11 A(4,6,7) 125.979 130.3873 111.2848 -DE/DX = 0.0 ! ! A12 A(4,6,8) 106.9876 107.9764 104.1149 -DE/DX = 0.0 ! ! A13 A(4,6,22) 107.4355 111.388 109.5799 -DE/DX = 0.0 ! ! A14 A(7,6,8) 120.4122 121.6363 108.8931 -DE/DX = 0.0 ! ! A15 A(7,6,22) 89.6198 71.1569 109.699 -DE/DX = 0.0 ! ! A16 A(8,6,22) 99.5939 89.7167 113.1823 -DE/DX = 0.0 ! ! A17 A(1,8,6) 109.05 108.2733 111.0587 -DE/DX = 0.0 ! ! A18 A(1,8,9) 116.0996 117.0335 115.6989 -DE/DX = 0.0 ! ! A19 A(1,8,11) 88.1586 71.0352 96.8691 -DE/DX = 0.0 ! ! A20 A(6,8,9) 134.8502 134.6932 133.2345 -DE/DX = 0.0 ! ! A21 A(6,8,11) 92.3426 91.765 79.9413 -DE/DX = 0.0 ! ! A22 A(9,8,11) 89.2698 102.3777 95.1052 -DE/DX = 0.0 ! ! A23 A(11,10,12) 106.2864 106.6883 107.5994 -DE/DX = 0.0 ! ! A24 A(11,10,13) 110.0275 109.3521 110.4126 -DE/DX = 0.0 ! ! A25 A(11,10,22) 110.2448 107.6697 109.3159 -DE/DX = 0.0 ! ! A26 A(12,10,13) 109.1535 108.8639 110.3367 -DE/DX = 0.0 ! ! A27 A(12,10,22) 107.3144 109.3598 109.06 -DE/DX = 0.0 ! ! A28 A(13,10,22) 113.5189 114.6138 110.0656 -DE/DX = 0.0 ! ! A29 A(8,11,10) 106.8325 147.5323 98.2319 -DE/DX = 0.0 ! ! A30 A(10,13,14) 110.0253 108.8639 110.4176 -DE/DX = 0.0 ! ! A31 A(10,13,15) 109.1561 109.3521 110.3333 -DE/DX = 0.0 ! ! A32 A(10,13,16) 113.5176 114.6138 110.0654 -DE/DX = 0.0 ! ! A33 A(14,13,15) 106.2845 106.6883 107.6007 -DE/DX = 0.0 ! ! A34 A(14,13,16) 110.2475 109.3598 109.3237 -DE/DX = 0.0 ! ! A35 A(15,13,16) 107.3146 107.6697 109.0495 -DE/DX = 0.0 ! ! A36 A(4,16,13) 99.7967 85.0857 108.6639 -DE/DX = 0.0 ! ! A37 A(4,16,17) 97.5527 109.7422 110.3508 -DE/DX = 0.0 ! ! A38 A(4,16,18) 92.7369 77.9867 106.6468 -DE/DX = 0.0 ! ! A39 A(13,16,17) 115.8588 115.7937 110.8847 -DE/DX = 0.0 ! ! A40 A(13,16,18) 119.6928 122.5156 107.4678 -DE/DX = 0.0 ! ! A41 A(17,16,18) 120.4835 121.6608 112.6426 -DE/DX = 0.0 ! ! A42 A(16,18,19) 120.7681 121.9957 119.6653 -DE/DX = 0.0 ! ! A43 A(16,18,20) 118.1175 120.5171 114.2294 -DE/DX = 0.0 ! ! A44 A(19,18,20) 120.3937 117.4872 126.1016 -DE/DX = 0.0 ! ! A45 A(18,20,21) 120.394 117.4872 126.0983 -DE/DX = 0.0 ! ! A46 A(18,20,22) 118.1168 120.5171 114.2315 -DE/DX = 0.0 ! ! A47 A(21,20,22) 120.7682 121.9957 119.6659 -DE/DX = 0.0 ! ! A48 A(6,22,10) 99.7921 74.5404 108.6613 -DE/DX = 0.0 ! ! A49 A(6,22,20) 92.7387 82.7618 106.6382 -DE/DX = 0.0 ! ! A50 A(6,22,23) 97.5499 112.0437 110.3454 -DE/DX = 0.0 ! ! A51 A(10,22,20) 119.6955 122.5156 107.4805 -DE/DX = 0.0 ! ! A52 A(10,22,23) 115.8575 115.7937 110.8928 -DE/DX = 0.0 ! ! A53 A(20,22,23) 120.4842 121.6608 112.6382 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.9489 -179.9869 -179.6118 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) -0.9201 0.0098 1.292 -DE/DX = 0.0 ! ! D3 D(2,1,8,6) 0.922 -0.0098 -1.2809 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) -178.951 179.9869 179.6066 -DE/DX = 0.0 ! ! D5 D(2,1,8,11) 92.7652 85.4493 80.5483 -DE/DX = 0.0 ! ! D6 D(1,2,4,5) 153.6351 -179.9687 118.0208 -DE/DX = 0.0 ! ! D7 D(1,2,4,6) 0.564 -0.0061 -0.7779 -DE/DX = 0.0 ! ! D8 D(1,2,4,16) -111.12 -111.3858 -119.6909 -DE/DX = 0.0 ! ! D9 D(3,2,4,5) -26.1989 0.0271 -60.8619 -DE/DX = 0.0 ! ! D10 D(3,2,4,6) -179.27 179.9897 -179.6606 -DE/DX = 0.0 ! ! D11 D(3,2,4,16) 69.046 68.61 61.4264 -DE/DX = 0.0 ! ! D12 D(2,4,6,7) 151.1518 -179.9582 117.1637 -DE/DX = 0.0 ! ! D13 D(2,4,6,8) 0.0031 0.0 0.0157 -DE/DX = 0.0 ! ! D14 D(2,4,6,22) -106.1738 -96.9784 -121.3345 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.011 0.0 0.0055 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -151.1378 179.9582 -117.1425 -DE/DX = 0.0 ! ! D17 D(5,4,6,22) 102.6853 82.9798 121.5073 -DE/DX = 0.0 ! ! D18 D(16,4,6,7) -102.6718 -83.5488 -121.4978 -DE/DX = 0.0 ! ! D19 D(16,4,6,8) 106.1795 96.4094 121.3542 -DE/DX = 0.0 ! ! D20 D(16,4,6,22) 0.0026 -0.569 0.004 -DE/DX = 0.0 ! ! D21 D(2,4,16,13) 49.9225 46.2647 55.9989 -DE/DX = 0.0 ! ! D22 D(2,4,16,17) -68.0713 -69.4032 -65.7781 -DE/DX = 0.0 ! ! D23 D(2,4,16,18) 170.6869 171.0072 171.5736 -DE/DX = 0.0 ! ! D24 D(5,4,16,13) 170.7369 169.8891 177.8431 -DE/DX = 0.0 ! ! D25 D(5,4,16,17) 52.7431 54.2212 56.066 -DE/DX = 0.0 ! ! D26 D(5,4,16,18) -68.4988 -65.3684 -66.5822 -DE/DX = 0.0 ! ! D27 D(6,4,16,13) -61.4018 -62.7788 -59.7036 -DE/DX = 0.0 ! ! D28 D(6,4,16,17) -179.3956 -178.4467 178.5194 -DE/DX = 0.0 ! ! D29 D(6,4,16,18) 59.3626 61.9637 55.8712 -DE/DX = 0.0 ! ! D30 D(4,6,8,1) -0.5692 0.0061 0.7505 -DE/DX = 0.0 ! ! D31 D(4,6,8,9) 179.2699 -179.9897 179.653 -DE/DX = 0.0 ! ! D32 D(4,6,8,11) -89.4291 -70.5896 -92.7961 -DE/DX = 0.0 ! ! D33 D(7,6,8,1) -153.6467 179.9687 -118.0446 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) 26.1924 -0.0271 60.8578 -DE/DX = 0.0 ! ! D35 D(7,6,8,11) 117.4934 109.3731 148.4087 -DE/DX = 0.0 ! ! D36 D(22,6,8,1) 111.1084 112.4512 119.6706 -DE/DX = 0.0 ! ! D37 D(22,6,8,9) -69.0525 -67.5446 -61.427 -DE/DX = 0.0 ! ! D38 D(4,6,22,10) 61.3995 67.1263 59.7001 -DE/DX = 0.0 ! ! D39 D(4,6,22,20) -59.3673 -59.5514 -55.8837 -DE/DX = 0.0 ! ! D40 D(4,6,22,23) 179.3902 179.156 -178.5179 -DE/DX = 0.0 ! ! D41 D(7,6,22,10) -170.7422 -165.8875 -177.8487 -DE/DX = 0.0 ! ! D42 D(7,6,22,20) 68.491 67.4347 66.5675 -DE/DX = 0.0 ! ! D43 D(7,6,22,23) -52.7516 -53.8578 -56.0667 -DE/DX = 0.0 ! ! D44 D(8,6,22,10) -49.9259 -42.1133 -56.0144 -DE/DX = 0.0 ! ! D45 D(8,6,22,20) -170.6927 -168.791 -171.5982 -DE/DX = 0.0 ! ! D46 D(8,6,22,23) 68.0648 69.9164 65.7676 -DE/DX = 0.0 ! ! D47 D(1,8,11,10) -104.9885 -145.3168 -103.9764 -DE/DX = 0.0 ! ! D48 D(6,8,11,10) 4.0085 -36.5865 6.2788 -DE/DX = 0.0 ! ! D49 D(9,8,11,10) 138.869 100.0617 139.3262 -DE/DX = 0.0 ! ! D50 D(12,10,11,8) -158.4297 -123.9531 -152.8586 -DE/DX = 0.0 ! ! D51 D(13,10,11,8) 83.5156 118.4633 86.6719 -DE/DX = 0.0 ! ! D52 D(22,10,11,8) -42.4389 -6.649 -34.5505 -DE/DX = 0.0 ! ! D53 D(11,10,13,14) 0.0138 26.8021 0.0247 -DE/DX = 0.0 ! ! D54 D(11,10,13,15) 116.2808 143.0105 118.8433 -DE/DX = 0.0 ! ! D55 D(11,10,13,16) -124.0643 -96.0081 -120.7639 -DE/DX = 0.0 ! ! D56 D(12,10,13,14) -116.2552 -89.4063 -118.7913 -DE/DX = 0.0 ! ! D57 D(12,10,13,15) 0.0118 26.8021 0.0273 -DE/DX = 0.0 ! ! D58 D(12,10,13,16) 119.6667 147.7835 120.42 -DE/DX = 0.0 ! ! D59 D(22,10,13,14) 124.0911 147.7835 120.8006 -DE/DX = 0.0 ! ! D60 D(22,10,13,15) -119.6419 -96.0081 -120.3808 -DE/DX = 0.0 ! ! D61 D(22,10,13,16) 0.013 24.9734 0.0119 -DE/DX = 0.0 ! ! D62 D(11,10,22,6) 57.9543 33.1844 61.4193 -DE/DX = 0.0 ! ! D63 D(11,10,22,20) 156.8272 103.8353 176.4566 -DE/DX = 0.0 ! ! D64 D(11,10,22,23) -45.4495 -74.2032 -60.0281 -DE/DX = 0.0 ! ! D65 D(12,10,22,6) 173.2993 148.7395 178.8116 -DE/DX = 0.0 ! ! D66 D(12,10,22,20) -87.8278 -140.6097 -66.1512 -DE/DX = 0.0 ! ! D67 D(12,10,22,23) 69.8955 41.3519 57.3642 -DE/DX = 0.0 ! ! D68 D(13,10,22,6) -66.0049 -88.7183 -60.0132 -DE/DX = 0.0 ! ! D69 D(13,10,22,20) 32.868 -18.0674 55.024 -DE/DX = 0.0 ! ! D70 D(13,10,22,23) -169.4087 163.8941 178.5394 -DE/DX = 0.0 ! ! D71 D(10,13,16,4) 65.9866 54.3216 59.993 -DE/DX = 0.0 ! ! D72 D(10,13,16,17) 169.3964 163.8941 -178.5563 -DE/DX = 0.0 ! ! D73 D(10,13,16,18) -32.8862 -18.0674 -55.049 -DE/DX = 0.0 ! ! D74 D(14,13,16,4) -57.9708 -68.2206 -61.4507 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 45.439 41.3519 60.0 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) -156.8436 -140.6097 -176.4927 -DE/DX = 0.0 ! ! D77 D(15,13,16,4) -173.315 176.2244 -178.843 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -69.9052 -74.2032 -57.3922 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 87.8122 103.8353 66.1151 -DE/DX = 0.0 ! ! D80 D(4,16,18,19) 101.7626 105.4673 121.8781 -DE/DX = 0.0 ! ! D81 D(4,16,18,20) -68.549 -74.483 -58.7759 -DE/DX = 0.0 ! ! D82 D(13,16,18,19) -155.3313 -178.3906 -121.7464 -DE/DX = 0.0 ! ! D83 D(13,16,18,20) 34.3572 1.6591 57.5996 -DE/DX = 0.0 ! ! D84 D(17,16,18,19) 1.3442 -0.4656 0.6787 -DE/DX = 0.0 ! ! D85 D(17,16,18,20) -168.9673 179.5841 -179.9753 -DE/DX = 0.0 ! ! D86 D(16,18,20,21) 170.3514 -172.5227 -179.2584 -DE/DX = 0.0 ! ! D87 D(16,18,20,22) 0.0043 7.4298 -0.0226 -DE/DX = 0.0 ! ! D88 D(19,18,20,21) 0.0022 7.5248 0.0383 -DE/DX = 0.0 ! ! D89 D(19,18,20,22) -170.3449 -172.5227 179.274 -DE/DX = 0.0 ! ! D90 D(18,20,22,6) 68.5455 68.1052 58.8143 -DE/DX = 0.0 ! ! D91 D(18,20,22,10) -34.3569 1.6591 -57.5602 -DE/DX = 0.0 ! ! D92 D(18,20,22,23) 168.9618 179.5841 179.9985 -DE/DX = 0.0 ! ! D93 D(21,20,22,6) -101.764 -111.9445 -121.8964 -DE/DX = 0.0 ! ! D94 D(21,20,22,10) 155.3336 -178.3906 121.7291 -DE/DX = 0.0 ! ! D95 D(21,20,22,23) -1.3477 -0.4656 -0.7122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.490930 -1.260164 1.137912 2 6 0 -2.773237 0.099979 0.898382 3 8 0 -3.391564 0.682466 1.774788 4 6 0 -2.217750 0.485220 -0.427425 5 1 0 -2.660082 1.307671 -0.994563 6 6 0 -1.615916 -0.667572 -0.972620 7 1 0 -1.510184 -0.894551 -2.036117 8 6 0 -1.800338 -1.763691 0.016934 9 8 0 -1.497673 -2.945357 0.058962 10 6 0 0.678735 -0.305345 0.650195 11 1 0 0.266658 -1.225896 1.146388 12 1 0 1.781312 -0.289956 0.878983 13 6 0 0.029187 0.939076 1.238614 14 1 0 -0.711243 0.647945 2.032602 15 1 0 0.816401 1.558791 1.752913 16 6 0 -0.622961 1.807830 0.219133 17 1 0 -1.257673 2.618248 0.613234 18 6 0 -0.082683 1.892647 -1.063510 19 1 0 -0.262462 2.776530 -1.692242 20 6 0 0.513568 0.750769 -1.603477 21 1 0 0.808747 0.725137 -2.662291 22 6 0 0.534240 -0.408497 -0.828943 23 1 0 0.826466 -1.373455 -1.274374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409632 0.000000 3 O 2.233957 1.220535 0.000000 4 C 2.360354 1.488200 2.503295 0.000000 5 H 3.342132 2.248236 2.931766 1.092580 0.000000 6 C 2.360331 2.330059 3.538895 1.410096 2.234356 7 H 3.342154 3.345994 4.533163 2.234347 2.693860 8 C 1.409627 2.279638 3.406719 2.330083 3.345975 9 O 2.233957 3.406723 4.437564 3.538918 4.533140 10 C 3.346090 3.484536 4.336797 3.189966 4.056445 11 H 2.757813 3.325719 4.173645 3.402511 4.423623 12 H 4.388667 4.571251 5.339168 4.277861 5.078244 13 C 3.346309 2.945067 3.472012 2.833795 3.514983 14 H 2.758376 2.416307 2.692913 2.889251 3.660183 15 H 4.388983 3.967852 4.298301 3.887480 4.438200 16 C 3.707567 2.828749 3.369224 2.170412 2.423444 17 H 4.103448 2.952950 3.106436 2.560181 2.503871 18 C 4.537194 3.781766 4.524287 2.635141 2.643849 19 H 5.410244 4.492131 5.118269 3.266958 2.897047 20 C 4.537188 4.181616 5.164048 2.985584 3.279172 21 H 5.410252 5.089187 6.110000 3.769863 3.892742 22 C 3.707493 3.765847 4.835447 2.921198 3.629925 23 H 4.103301 4.455305 5.596068 3.665958 4.407125 6 7 8 9 10 6 C 0.000000 7 H 1.092576 0.000000 8 C 1.488189 2.248246 0.000000 9 O 2.503288 2.931777 1.220536 0.000000 10 C 2.833754 3.514940 2.945097 3.472171 0.000000 11 H 2.888945 3.659958 2.416063 2.692936 1.124023 12 H 3.887440 4.438162 3.967775 4.298294 1.126169 13 C 3.190178 4.056564 3.484912 4.337246 1.522082 14 H 3.402995 4.424033 3.326415 4.174392 2.179874 15 H 4.278012 5.078251 4.571634 5.339640 2.170240 16 C 2.921275 3.629900 3.766014 4.835655 2.519074 17 H 3.666044 4.407105 4.455496 5.596294 3.506913 18 C 2.985596 3.279054 4.181687 5.164148 2.889241 19 H 3.769818 3.892544 5.089199 6.110029 3.983819 20 C 2.635218 2.643828 3.781851 4.524394 2.494333 21 H 3.267050 2.897054 4.492197 5.118332 3.471507 22 C 2.170469 2.423466 2.828836 3.369378 1.489755 23 H 2.560187 2.503904 2.952941 3.106491 2.206049 11 12 13 14 15 11 H 0.000000 12 H 1.800463 0.000000 13 C 2.179909 2.170207 0.000000 14 H 2.291931 2.902297 1.124015 0.000000 15 H 2.902511 2.261122 1.126169 1.800434 0.000000 16 C 3.294649 3.258317 1.489755 2.154483 2.118080 17 H 4.169566 4.214700 2.206066 2.489032 2.592894 18 C 3.838098 3.465763 2.494311 3.395627 2.975240 19 H 4.935301 4.493500 3.471485 4.313553 3.809977 20 C 3.395574 2.975380 2.889215 3.838203 3.465539 21 H 4.313517 3.810107 3.983785 4.935418 4.493224 22 C 2.154454 2.118077 2.519092 3.294805 3.258192 23 H 2.489026 2.592807 3.506931 4.169737 4.214575 16 17 18 19 20 16 C 0.000000 17 H 1.102249 0.000000 18 C 1.394370 2.172227 0.000000 19 H 2.172945 2.516092 1.099488 0.000000 20 C 2.393947 3.396849 1.396769 2.171131 0.000000 21 H 3.394792 4.310803 2.171135 2.509322 1.099489 22 C 2.711029 3.801580 2.393926 3.394763 1.394356 23 H 3.801576 4.882663 3.396828 4.310772 2.172221 21 22 23 21 H 0.000000 22 C 2.172935 0.000000 23 H 2.516092 1.102248 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.077330 0.000190 0.273897 2 6 0 -1.424973 1.139913 -0.238475 3 8 0 -1.885645 2.218943 0.097951 4 6 0 -0.291999 0.704978 -1.099835 5 1 0 0.066246 1.346781 -1.908216 6 6 0 -0.292181 -0.705117 -1.099765 7 1 0 0.066056 -1.347079 -1.908019 8 6 0 -1.425291 -1.139725 -0.238440 9 8 0 -1.886232 -2.218622 0.098047 10 6 0 0.965649 -0.760948 1.438917 11 1 0 -0.045256 -1.145655 1.744696 12 1 0 1.692434 -1.130548 2.215728 13 6 0 0.965978 0.761134 1.438813 14 1 0 -0.044694 1.146276 1.744786 15 1 0 1.693071 1.130574 2.215412 16 6 0 1.370839 1.355416 0.134097 17 1 0 1.212093 2.441242 0.030485 18 6 0 2.306764 0.698086 -0.663544 19 1 0 2.915263 1.254210 -1.391094 20 6 0 2.306642 -0.698683 -0.663357 21 1 0 2.915070 -1.255112 -1.390733 22 6 0 1.370546 -1.355613 0.134386 23 1 0 1.211533 -2.441421 0.031010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201008 0.8808394 0.6753957 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45531 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23239 1 1 O 1S 0.48285 -0.29351 0.00002 -0.46086 -0.46410 2 1PX 0.11876 -0.04258 0.00002 -0.08632 0.01291 3 1PY -0.00002 0.00002 0.12223 0.00001 0.00000 4 1PZ -0.08890 0.04143 -0.00001 0.06763 -0.01592 5 2 C 1S 0.37145 -0.16129 0.33440 0.05818 0.08511 6 1PX -0.02023 0.07447 -0.07367 -0.03919 0.16341 7 1PY -0.06833 -0.00105 0.17589 0.29554 0.00662 8 1PZ 0.02465 -0.03760 0.05564 0.02952 -0.13811 9 3 O 1S 0.22134 -0.18455 0.54546 0.50952 -0.06029 10 1PX 0.03586 -0.01473 0.06991 0.05915 0.02655 11 1PY -0.09494 0.06417 -0.15916 -0.09968 0.01851 12 1PZ -0.02352 0.01542 -0.05010 -0.04227 -0.02491 13 4 C 1S 0.27311 0.05626 0.06788 -0.09399 0.48719 14 1PX -0.05310 0.06863 -0.03168 0.02324 -0.03967 15 1PY -0.05239 -0.01356 0.04505 0.05796 -0.11730 16 1PZ 0.06038 0.00236 0.02502 -0.00878 -0.00356 17 5 H 1S 0.07163 0.03081 0.02592 -0.01434 0.15379 18 6 C 1S 0.27311 0.05624 -0.06789 -0.09399 0.48719 19 1PX -0.05309 0.06864 0.03168 0.02323 -0.03963 20 1PY 0.05241 0.01356 0.04503 -0.05797 0.11731 21 1PZ 0.06038 0.00235 -0.02502 -0.00878 -0.00357 22 7 H 1S 0.07163 0.03081 -0.02593 -0.01434 0.15379 23 8 C 1S 0.37145 -0.16136 -0.33437 0.05819 0.08511 24 1PX -0.02021 0.07448 0.07370 -0.03927 0.16341 25 1PY 0.06834 0.00106 0.17586 -0.29554 -0.00667 26 1PZ 0.02465 -0.03761 -0.05565 0.02954 -0.13811 27 9 O 1S 0.22133 -0.18465 -0.54541 0.50954 -0.06029 28 1PX 0.03588 -0.01476 -0.06995 0.05918 0.02654 29 1PY 0.09493 -0.06419 -0.15913 0.09967 -0.01852 30 1PZ -0.02353 0.01543 0.05010 -0.04228 -0.02491 31 10 C 1S 0.14551 0.29657 -0.01740 0.04392 -0.18402 32 1PX -0.00084 0.03296 0.00403 0.00630 -0.02036 33 1PY 0.01974 0.04302 0.00900 0.00424 -0.03332 34 1PZ -0.03934 -0.07026 0.00615 -0.00608 -0.00337 35 11 H 1S 0.05889 0.07906 -0.01737 0.01415 -0.05508 36 12 H 1S 0.04081 0.09350 -0.00489 0.01565 -0.07084 37 13 C 1S 0.14551 0.29658 0.01735 0.04393 -0.18403 38 1PX -0.00085 0.03293 -0.00404 0.00629 -0.02034 39 1PY -0.01974 -0.04304 0.00901 -0.00424 0.03333 40 1PZ -0.03933 -0.07026 -0.00614 -0.00608 -0.00337 41 14 H 1S 0.05888 0.07906 0.01736 0.01416 -0.05509 42 15 H 1S 0.04081 0.09350 0.00487 0.01565 -0.07084 43 16 C 1S 0.15881 0.32832 0.02934 0.04129 -0.06108 44 1PX -0.00920 0.03551 -0.00917 0.00893 -0.03843 45 1PY -0.04355 -0.09160 0.00106 -0.00709 0.01829 46 1PZ -0.00188 0.00636 -0.00085 0.00639 -0.06213 47 17 H 1S 0.04654 0.08600 0.01500 0.01391 -0.00850 48 18 C 1S 0.13695 0.34565 0.00922 0.04426 -0.05562 49 1PX -0.03831 -0.06829 -0.00476 -0.00450 -0.01089 50 1PY -0.02055 -0.05535 0.00571 -0.00646 0.01007 51 1PZ 0.02402 0.05970 0.00218 0.00924 -0.03138 52 19 H 1S 0.03400 0.08967 0.00313 0.01203 -0.01245 53 20 C 1S 0.13695 0.34565 -0.00929 0.04426 -0.05562 54 1PX -0.03831 -0.06829 0.00478 -0.00450 -0.01089 55 1PY 0.02056 0.05538 0.00570 0.00646 -0.01008 56 1PZ 0.02401 0.05968 -0.00220 0.00923 -0.03138 57 21 H 1S 0.03400 0.08966 -0.00314 0.01202 -0.01245 58 22 C 1S 0.15882 0.32832 -0.02940 0.04129 -0.06108 59 1PX -0.00919 0.03553 0.00916 0.00893 -0.03843 60 1PY 0.04355 0.09159 0.00104 0.00709 -0.01829 61 1PZ -0.00189 0.00634 0.00085 0.00639 -0.06212 62 23 H 1S 0.04654 0.08599 -0.01502 0.01391 -0.00850 6 7 8 9 10 O O O O O Eigenvalues -- -1.19012 -1.18109 -0.97165 -0.89235 -0.86947 1 1 O 1S 0.11731 0.00002 -0.00001 -0.00001 0.08631 2 1PX -0.01335 0.00000 -0.00003 0.00001 -0.04392 3 1PY 0.00000 0.00519 -0.25584 0.06206 -0.00002 4 1PZ -0.00344 0.00000 0.00000 -0.00001 0.04036 5 2 C 1S -0.02013 0.03624 -0.37413 0.02214 -0.06236 6 1PX -0.04999 0.05220 -0.09594 -0.01763 -0.00991 7 1PY 0.00344 -0.02189 0.11168 -0.01951 0.02102 8 1PZ 0.01775 -0.01861 0.07701 0.04022 0.02790 9 3 O 1S 0.03390 -0.07896 0.30166 -0.02810 0.02535 10 1PX -0.01027 0.01048 -0.05656 0.00145 -0.00472 11 1PY -0.00549 0.00665 0.09874 -0.02097 0.01804 12 1PZ -0.00044 0.00003 0.04470 0.01647 0.01186 13 4 C 1S -0.06296 0.10676 -0.32418 -0.06515 -0.00557 14 1PX 0.03006 0.02440 0.09614 -0.01929 0.08780 15 1PY 0.01490 0.05912 -0.16923 -0.03751 0.03619 16 1PZ -0.02240 0.02559 -0.04771 0.02035 0.00678 17 5 H 1S -0.00316 0.05878 -0.14622 -0.05727 0.02581 18 6 C 1S -0.06294 -0.10676 0.32418 0.06517 -0.00557 19 1PX 0.03006 -0.02438 -0.09619 0.01926 0.08779 20 1PY -0.01492 0.05911 -0.16921 -0.03751 -0.03620 21 1PZ -0.02240 -0.02561 0.04772 -0.02035 0.00678 22 7 H 1S -0.00314 -0.05877 0.14622 0.05727 0.02581 23 8 C 1S -0.02013 -0.03624 0.37413 -0.02211 -0.06233 24 1PX -0.04998 -0.05222 0.09598 0.01763 -0.00993 25 1PY -0.00342 -0.02187 0.11166 -0.01951 -0.02100 26 1PZ 0.01774 0.01861 -0.07702 -0.04024 0.02791 27 9 O 1S 0.03388 0.07896 -0.30167 0.02809 0.02533 28 1PX -0.01027 -0.01048 0.05659 -0.00145 -0.00473 29 1PY 0.00549 0.00665 0.09872 -0.02097 -0.01802 30 1PZ -0.00044 -0.00003 -0.04470 -0.01648 0.01186 31 10 C 1S -0.41532 -0.24682 -0.05585 -0.37843 -0.17222 32 1PX 0.02436 -0.02880 -0.02448 0.01387 0.04441 33 1PY -0.07960 0.12407 0.02774 0.17816 -0.15657 34 1PZ -0.02797 0.08476 0.00863 -0.01157 -0.17742 35 11 H 1S -0.15776 -0.09054 -0.00597 -0.19074 -0.08908 36 12 H 1S -0.14610 -0.09325 -0.03096 -0.17953 -0.09282 37 13 C 1S -0.41536 0.24673 0.05586 0.37847 -0.17215 38 1PX 0.02439 0.02883 0.02449 -0.01380 0.04445 39 1PY 0.07957 0.12406 0.02774 0.17813 0.15656 40 1PZ -0.02797 -0.08480 -0.00863 0.01158 -0.17745 41 14 H 1S -0.15778 0.09051 0.00598 0.19075 -0.08906 42 15 H 1S -0.14611 0.09321 0.03096 0.17955 -0.09278 43 16 C 1S 0.02145 0.48297 0.08468 -0.03550 0.39326 44 1PX 0.11634 0.02883 0.06297 -0.15134 -0.02178 45 1PY -0.01739 -0.00501 -0.00398 0.00424 0.10851 46 1PZ -0.16419 0.00801 0.02511 0.26031 -0.01714 47 17 H 1S -0.00032 0.18257 0.02194 -0.01379 0.22346 48 18 C 1S 0.42655 0.24618 0.07556 -0.29950 -0.21359 49 1PX 0.00276 -0.07648 -0.00466 0.02636 -0.16768 50 1PY -0.09927 0.14729 0.04463 -0.17323 0.22324 51 1PZ -0.02614 0.06418 0.02302 0.01145 0.13322 52 19 H 1S 0.15061 0.09047 0.03214 -0.16576 -0.12568 53 20 C 1S 0.42660 -0.24609 -0.07555 0.29953 -0.21352 54 1PX 0.00276 0.07652 0.00468 -0.02636 -0.16773 55 1PY 0.09923 0.14728 0.04463 -0.17320 -0.22321 56 1PZ -0.02615 -0.06422 -0.02304 -0.01142 0.13327 57 21 H 1S 0.15063 -0.09044 -0.03213 0.16578 -0.12565 58 22 C 1S 0.02156 -0.48297 -0.08469 0.03542 0.39326 59 1PX 0.11636 -0.02880 -0.06296 0.15138 -0.02177 60 1PY 0.01733 -0.00500 -0.00397 0.00417 -0.10851 61 1PZ -0.16419 -0.00804 -0.02510 -0.26029 -0.01717 62 23 H 1S -0.00028 -0.18257 -0.02195 0.01375 0.22346 11 12 13 14 15 O O O O O Eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 1 1 O 1S 0.00000 -0.29165 0.13765 -0.04873 0.05291 2 1PX 0.00007 0.20662 -0.23712 0.27217 0.11915 3 1PY 0.51821 -0.00003 0.00004 -0.00004 0.00002 4 1PZ 0.00000 -0.14985 0.16932 0.11688 0.39564 5 2 C 1S 0.15365 0.34324 0.05026 -0.05794 0.01472 6 1PX -0.25268 0.07864 -0.04705 0.17126 0.14451 7 1PY -0.14916 -0.01659 0.23908 -0.14317 0.11747 8 1PZ 0.19940 -0.04280 0.01545 0.12681 0.26372 9 3 O 1S -0.14434 -0.22788 -0.20246 0.13891 -0.09226 10 1PX -0.07203 0.10502 0.13685 0.01189 0.19255 11 1PY -0.17858 -0.16554 -0.21813 0.18699 -0.12061 12 1PZ 0.05887 -0.06952 -0.10798 0.18568 0.13869 13 4 C 1S -0.26794 -0.20588 0.04219 -0.01657 0.01481 14 1PX -0.00513 -0.21006 0.08815 -0.00077 0.16342 15 1PY -0.15527 0.15964 0.18381 -0.03877 0.00039 16 1PZ 0.03295 0.21432 -0.15869 0.13063 0.11007 17 5 H 1S -0.17785 -0.16344 0.18823 -0.07513 -0.01079 18 6 C 1S 0.26794 -0.20588 0.04218 -0.01655 0.01483 19 1PX 0.00511 -0.21012 0.08811 -0.00076 0.16338 20 1PY -0.15528 -0.15957 -0.18385 0.03878 -0.00043 21 1PZ -0.03293 0.21432 -0.15867 0.13062 0.11004 22 7 H 1S 0.17785 -0.16345 0.18822 -0.07512 -0.01075 23 8 C 1S -0.15365 0.34323 0.05027 -0.05796 0.01474 24 1PX 0.25265 0.07865 -0.04711 0.17130 0.14449 25 1PY -0.14923 0.01657 -0.23907 0.14315 -0.11753 26 1PZ -0.19938 -0.04280 0.01546 0.12681 0.26369 27 9 O 1S 0.14434 -0.22788 -0.20246 0.13892 -0.09228 28 1PX 0.07199 0.10506 0.13691 0.01183 0.19260 29 1PY -0.17860 0.16550 0.21808 -0.18699 0.12058 30 1PZ -0.05886 -0.06952 -0.10799 0.18570 0.13865 31 10 C 1S 0.01831 -0.04347 0.02617 -0.00195 -0.02443 32 1PX -0.01267 -0.00172 -0.07401 -0.17760 -0.16072 33 1PY -0.00935 -0.04864 -0.06251 -0.11572 0.07210 34 1PZ -0.00202 -0.03928 0.13208 0.08098 -0.13767 35 11 H 1S 0.00993 -0.00361 0.09482 0.16066 0.06433 36 12 H 1S 0.00378 -0.02462 0.05604 -0.01098 -0.16340 37 13 C 1S -0.01833 -0.04347 0.02616 -0.00199 -0.02462 38 1PX 0.01267 -0.00170 -0.07400 -0.17754 -0.16071 39 1PY -0.00933 0.04864 0.06255 0.11579 -0.07212 40 1PZ 0.00200 -0.03930 0.13206 0.08093 -0.13782 41 14 H 1S -0.00995 -0.00363 0.09483 0.16062 0.06414 42 15 H 1S -0.00378 -0.02462 0.05601 -0.01103 -0.16356 43 16 C 1S 0.02375 0.07064 -0.00703 0.01990 -0.03476 44 1PX 0.08529 0.02139 -0.04464 -0.08614 -0.11279 45 1PY -0.01224 0.03847 0.18851 0.22579 -0.16961 46 1PZ -0.01105 0.02189 -0.05271 -0.03305 -0.03782 47 17 H 1S -0.00841 0.04935 0.12826 0.16430 -0.11138 48 18 C 1S 0.10225 0.01910 0.01770 0.03327 -0.01504 49 1PX 0.00788 0.02117 0.09285 0.14153 -0.12374 50 1PY 0.05877 0.02626 0.09847 0.10544 -0.15112 51 1PZ 0.01250 0.03325 -0.16477 -0.20086 0.02656 52 19 H 1S 0.05688 0.00926 0.14425 0.18814 -0.11501 53 20 C 1S -0.10227 0.01911 0.01771 0.03334 -0.01478 54 1PX -0.00789 0.02116 0.09283 0.14154 -0.12360 55 1PY 0.05875 -0.02626 -0.09853 -0.10555 0.15102 56 1PZ -0.01250 0.03325 -0.16474 -0.20086 0.02642 57 21 H 1S -0.05689 0.00926 0.14425 0.18821 -0.11476 58 22 C 1S -0.02371 0.07063 -0.00704 0.01982 -0.03502 59 1PX -0.08529 0.02138 -0.04466 -0.08616 -0.11263 60 1PY -0.01223 -0.03846 -0.18851 -0.22574 0.16978 61 1PZ 0.01105 0.02190 -0.05266 -0.03303 -0.03790 62 23 H 1S 0.00843 0.04934 0.12825 0.16424 -0.11161 16 17 18 19 20 O O O O O Eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58329 -0.57026 1 1 O 1S -0.00002 0.00000 -0.20410 0.09075 0.00688 2 1PX -0.00006 -0.00010 0.26326 0.11051 -0.01361 3 1PY 0.17824 -0.28233 -0.00004 -0.00002 0.00001 4 1PZ -0.00021 -0.00010 -0.08444 0.34263 0.13162 5 2 C 1S -0.06623 0.09428 0.03880 0.00229 -0.01226 6 1PX -0.06206 0.05329 -0.20912 0.21914 -0.02444 7 1PY -0.13662 0.28686 -0.05395 0.04269 0.05280 8 1PZ 0.06426 -0.02262 0.23404 0.06417 0.08878 9 3 O 1S 0.09086 -0.19940 -0.07272 0.01592 -0.03949 10 1PX -0.13227 0.25852 -0.15511 0.21108 0.02017 11 1PY 0.08097 -0.23178 -0.31243 0.11127 -0.11399 12 1PZ 0.11018 -0.17736 0.19082 0.05654 0.05899 13 4 C 1S 0.04176 -0.17231 0.01218 0.02397 0.04211 14 1PX 0.07200 -0.04268 0.12574 -0.07655 -0.01588 15 1PY 0.02049 -0.07642 -0.24459 0.06000 -0.19539 16 1PZ -0.02098 0.09721 -0.08966 0.02403 -0.01816 17 5 H 1S 0.05753 -0.17721 -0.01535 0.00619 -0.06242 18 6 C 1S -0.04177 0.17231 0.01218 0.02397 0.04210 19 1PX -0.07215 0.04263 0.12579 -0.07659 -0.01580 20 1PY 0.02048 -0.07644 0.24455 -0.05998 0.19539 21 1PZ 0.02084 -0.09726 -0.08968 0.02405 -0.01818 22 7 H 1S -0.05750 0.17722 -0.01534 0.00617 -0.06242 23 8 C 1S 0.06622 -0.09428 0.03880 0.00229 -0.01227 24 1PX 0.06185 -0.05331 -0.20911 0.21917 -0.02444 25 1PY -0.13655 0.28689 0.05403 -0.04271 -0.05281 26 1PZ -0.06455 0.02247 0.23402 0.06417 0.08884 27 9 O 1S -0.09079 0.19941 -0.07272 0.01594 -0.03951 28 1PX 0.13209 -0.25867 -0.15505 0.21105 0.02024 29 1PY 0.08083 -0.23173 0.31247 -0.11137 0.11402 30 1PZ -0.11037 0.17727 0.19079 0.05658 0.05904 31 10 C 1S 0.18044 0.09888 -0.00337 -0.01615 -0.01556 32 1PX -0.01295 -0.01797 0.05248 0.30675 0.22823 33 1PY -0.05876 -0.03091 0.04018 0.03680 -0.28417 34 1PZ 0.15649 0.08695 0.14774 0.21141 -0.15168 35 11 H 1S 0.13282 0.07740 -0.00783 -0.15931 -0.11497 36 12 H 1S 0.16223 0.08600 0.08968 0.23882 0.09395 37 13 C 1S -0.18041 -0.09887 -0.00339 -0.01617 -0.01557 38 1PX 0.01303 0.01799 0.05248 0.30676 0.22838 39 1PY -0.05880 -0.03092 -0.04018 -0.03690 0.28405 40 1PZ -0.15641 -0.08695 0.14773 0.21137 -0.15177 41 14 H 1S -0.13290 -0.07743 -0.00784 -0.15931 -0.11503 42 15 H 1S -0.16212 -0.08597 0.08966 0.23881 0.09398 43 16 C 1S 0.23346 0.12549 -0.00074 -0.03009 0.01712 44 1PX -0.12179 -0.01679 0.11398 0.20582 -0.09112 45 1PY 0.15038 0.08342 0.02385 0.00103 0.05671 46 1PZ -0.00532 0.02138 -0.11260 -0.05974 0.34108 47 17 H 1S 0.22613 0.11865 0.00531 -0.03007 0.03488 48 18 C 1S -0.23928 -0.09134 -0.00676 0.00475 -0.00343 49 1PX -0.11476 -0.04123 -0.06365 -0.01132 0.24428 50 1PY -0.11647 -0.04007 0.15815 0.13212 -0.21790 51 1PZ 0.08972 0.06000 0.02598 0.13258 -0.03271 52 19 H 1S -0.24038 -0.10414 0.01585 -0.01763 0.03398 53 20 C 1S 0.23929 0.09134 -0.00674 0.00479 -0.00339 54 1PX 0.11482 0.04126 -0.06366 -0.01131 0.24436 55 1PY -0.11662 -0.04011 -0.15814 -0.13210 0.21782 56 1PZ -0.08966 -0.05997 0.02601 0.13259 -0.03282 57 21 H 1S 0.24043 0.10415 0.01587 -0.01758 0.03405 58 22 C 1S -0.23343 -0.12548 -0.00076 -0.03012 0.01708 59 1PX 0.12193 0.01684 0.11399 0.20584 -0.09121 60 1PY 0.15027 0.08338 -0.02388 -0.00106 -0.05663 61 1PZ 0.00533 -0.02137 -0.11258 -0.05968 0.34107 62 23 H 1S -0.22607 -0.11864 0.00528 -0.03011 0.03488 21 22 23 24 25 O O O O O Eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 1 1 O 1S -0.00003 0.00002 0.11310 0.00000 0.01705 2 1PX 0.00008 -0.00006 -0.37235 -0.00001 -0.09734 3 1PY -0.03606 0.06202 0.00003 0.02710 0.00002 4 1PZ -0.00003 0.00000 0.10860 0.00000 -0.02602 5 2 C 1S -0.06084 0.11576 -0.03838 0.02391 -0.00934 6 1PX -0.31916 0.07935 -0.00162 -0.04689 -0.00755 7 1PY 0.10197 -0.16693 0.13798 -0.04329 0.01856 8 1PZ -0.19128 -0.27230 -0.06966 -0.14322 -0.03365 9 3 O 1S -0.06201 0.09390 -0.03961 0.02076 -0.00356 10 1PX -0.28827 -0.09332 0.07730 -0.10080 0.01030 11 1PY -0.18412 0.27780 -0.03722 0.07839 0.01214 12 1PZ -0.33671 -0.22605 -0.13979 -0.17512 -0.03983 13 4 C 1S 0.03820 -0.05931 0.02495 -0.04498 -0.00165 14 1PX 0.07192 -0.21779 -0.05870 -0.07367 -0.01899 15 1PY 0.03915 -0.06577 -0.39639 -0.02230 -0.08316 16 1PZ -0.19499 0.19079 0.22163 0.02660 0.03776 17 5 H 1S 0.16424 -0.23371 -0.30172 -0.06118 -0.06893 18 6 C 1S -0.03822 0.05931 0.02491 0.04498 -0.00166 19 1PX -0.07189 0.21779 -0.05875 0.07367 -0.01899 20 1PY 0.03898 -0.06574 0.39647 -0.02227 0.08318 21 1PZ 0.19486 -0.19067 0.22175 -0.02657 0.03775 22 7 H 1S -0.16408 0.23362 -0.30189 0.06114 -0.06894 23 8 C 1S 0.06085 -0.11577 -0.03830 -0.02392 -0.00934 24 1PX 0.31916 -0.07940 -0.00147 0.04687 -0.00758 25 1PY 0.10197 -0.16694 -0.13787 -0.04331 -0.01856 26 1PZ 0.19131 0.27225 -0.06967 0.14322 -0.03369 27 9 O 1S 0.06204 -0.09391 -0.03955 -0.02076 -0.00355 28 1PX 0.28815 0.09341 0.07743 0.10083 0.01025 29 1PY -0.18418 0.27778 0.03699 0.07838 -0.01215 30 1PZ 0.33678 0.22594 -0.13972 0.17511 -0.03989 31 10 C 1S -0.02630 0.00780 0.00666 0.02063 -0.05327 32 1PX -0.10084 -0.10188 -0.05965 0.08572 -0.12617 33 1PY 0.00783 -0.01032 0.08796 0.02571 -0.31781 34 1PZ -0.00166 0.07992 0.00848 -0.14203 0.28152 35 11 H 1S 0.07811 0.10247 0.01703 -0.07853 0.21076 36 12 H 1S -0.06500 -0.00101 -0.04326 -0.03152 0.14871 37 13 C 1S 0.02630 -0.00780 0.00667 -0.02065 -0.05327 38 1PX 0.10079 0.10184 -0.05967 -0.08571 -0.12600 39 1PY 0.00783 -0.01045 -0.08793 0.02587 0.31789 40 1PZ 0.00164 -0.07988 0.00852 0.14211 0.28144 41 14 H 1S -0.07806 -0.10247 0.01703 0.07858 0.21077 42 15 H 1S 0.06499 0.00102 -0.04323 0.03156 0.14867 43 16 C 1S 0.01568 0.04935 0.01132 -0.04969 -0.00654 44 1PX 0.05438 0.09083 0.05069 -0.09189 0.03348 45 1PY -0.05690 -0.12321 0.00015 0.40800 0.08478 46 1PZ 0.03347 0.07772 -0.06287 -0.02165 -0.09519 47 17 H 1S -0.04501 -0.08695 -0.00332 0.30278 0.06640 48 18 C 1S -0.02071 0.00777 0.00398 -0.01625 0.03876 49 1PX -0.03630 -0.03762 0.01428 0.18364 -0.16616 50 1PY -0.01585 -0.00452 0.18479 0.03081 -0.27293 51 1PZ 0.05539 0.10541 -0.02129 -0.19745 0.15726 52 19 H 1S -0.05990 -0.06954 0.08979 0.18823 -0.24939 53 20 C 1S 0.02071 -0.00777 0.00399 0.01625 0.03876 54 1PX 0.03626 0.03759 0.01425 -0.18369 -0.16605 55 1PY -0.01579 -0.00469 -0.18480 0.03100 0.27299 56 1PZ -0.05536 -0.10541 -0.02123 0.19747 0.15711 57 21 H 1S 0.05984 0.06958 0.08980 -0.18831 -0.24931 58 22 C 1S -0.01569 -0.04935 0.01133 0.04970 -0.00656 59 1PX -0.05441 -0.09079 0.05070 0.09197 0.03341 60 1PY -0.05688 -0.12320 -0.00017 0.40795 -0.08492 61 1PZ -0.03347 -0.07779 -0.06286 0.02155 -0.09518 62 23 H 1S 0.04499 0.08694 -0.00333 -0.30275 0.06648 26 27 28 29 30 O O O O O Eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45531 -0.44545 1 1 O 1S 0.00520 0.00000 -0.00003 0.00173 0.00670 2 1PX 0.11281 -0.00001 -0.00804 0.39265 -0.16618 3 1PY 0.00000 0.03476 0.01557 0.00027 0.00004 4 1PZ 0.22931 -0.00004 -0.01099 0.53676 -0.06652 5 2 C 1S -0.00795 0.01325 0.00229 -0.00182 -0.00547 6 1PX -0.00632 0.04788 -0.01542 -0.06924 0.02948 7 1PY 0.00731 -0.00912 -0.00626 0.00278 0.00609 8 1PZ -0.01261 0.04611 -0.03382 -0.08798 0.03540 9 3 O 1S -0.00119 0.00283 0.00144 -0.00091 -0.00052 10 1PX -0.02392 0.12049 -0.00895 -0.27070 0.06061 11 1PY -0.00299 0.03022 0.03805 -0.01591 -0.03514 12 1PZ -0.02061 0.08920 -0.08439 -0.34376 0.19949 13 4 C 1S 0.00160 0.00911 -0.02477 -0.00910 0.00962 14 1PX -0.20551 -0.03479 0.01790 -0.03412 -0.14168 15 1PY -0.03737 0.01110 -0.01537 -0.03779 -0.03985 16 1PZ -0.23185 -0.04973 0.03370 -0.00337 -0.08907 17 5 H 1S 0.05443 0.03598 -0.03847 -0.03120 -0.00210 18 6 C 1S 0.00160 -0.00912 0.02513 -0.00807 0.00963 19 1PX -0.20545 0.03492 -0.01656 -0.03482 -0.14164 20 1PY 0.03740 0.01104 -0.01689 0.03714 0.03988 21 1PZ -0.23184 0.04986 -0.03359 -0.00475 -0.08903 22 7 H 1S 0.05441 -0.03599 0.03973 -0.02960 -0.00214 23 8 C 1S -0.00797 -0.01324 -0.00222 -0.00191 -0.00547 24 1PX -0.00636 -0.04789 0.01826 -0.06855 0.02946 25 1PY -0.00732 -0.00910 -0.00615 -0.00302 -0.00610 26 1PZ -0.01263 -0.04614 0.03741 -0.08653 0.03538 27 9 O 1S -0.00120 -0.00283 -0.00140 -0.00097 -0.00052 28 1PX -0.02402 -0.12051 0.02007 -0.27012 0.06053 29 1PY 0.00304 0.03023 0.03738 0.01751 0.03518 30 1PZ -0.02066 -0.08929 0.09846 -0.34001 0.19948 31 10 C 1S -0.00240 0.01909 -0.01645 0.00524 0.00483 32 1PX -0.21449 -0.33290 0.27370 0.01981 -0.04662 33 1PY -0.13747 -0.00304 -0.01650 0.14055 0.35721 34 1PZ -0.08179 -0.27875 -0.25082 0.01083 0.01409 35 11 H 1S 0.19222 0.20180 -0.28893 -0.05942 -0.06241 36 12 H 1S -0.13520 -0.35284 -0.00259 -0.01971 -0.12657 37 13 C 1S -0.00242 -0.01908 0.01622 0.00592 0.00482 38 1PX -0.21425 0.33302 -0.27436 0.00852 -0.04654 39 1PY 0.13756 -0.00304 -0.01066 -0.14111 -0.35718 40 1PZ -0.08175 0.27874 0.25016 0.02114 0.01419 41 14 H 1S 0.19206 -0.20180 0.29119 -0.04753 -0.06258 42 15 H 1S -0.13509 0.35295 0.00325 -0.01958 -0.12642 43 16 C 1S -0.00742 -0.02665 -0.00695 0.01624 0.01033 44 1PX 0.24608 0.21529 0.09636 -0.04719 0.06309 45 1PY -0.07180 0.15488 0.00100 0.10881 0.26617 46 1PZ 0.12996 -0.05858 -0.34471 -0.04322 -0.00388 47 17 H 1S -0.11026 0.09982 0.01353 0.11827 0.25512 48 18 C 1S 0.03781 -0.04314 -0.01052 -0.00481 0.01392 49 1PX 0.17209 -0.03530 -0.23899 -0.02925 0.15719 50 1PY 0.17953 0.00095 0.00578 -0.12032 -0.20702 51 1PZ 0.28320 0.10752 0.15248 -0.03300 0.18444 52 19 H 1S 0.02594 -0.11296 -0.22818 -0.05651 -0.12537 53 20 C 1S 0.03781 0.04312 0.01072 -0.00438 0.01392 54 1PX 0.17197 0.03517 0.24012 -0.01940 0.15716 55 1PY -0.17947 0.00086 0.00076 0.12045 0.20704 56 1PZ 0.28326 -0.10770 -0.15084 -0.03925 0.18438 57 21 H 1S 0.02590 0.11301 0.23029 -0.04710 -0.12539 58 22 C 1S -0.00739 0.02663 0.00629 0.01651 0.01034 59 1PX 0.24602 -0.21536 -0.09430 -0.05112 0.06296 60 1PY 0.07184 0.15502 0.00553 -0.10867 -0.26614 61 1PZ 0.12987 0.05842 0.34623 -0.02902 -0.00390 62 23 H 1S -0.11029 -0.09987 -0.01834 0.11762 0.25510 31 32 33 34 35 O O O O V Eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 -0.04046 1 1 O 1S -0.03490 0.00000 -0.00192 0.00000 0.00000 2 1PX 0.36198 0.00002 0.02400 0.00000 0.00002 3 1PY -0.00003 0.35025 0.00001 -0.03179 0.04041 4 1PZ -0.27920 0.00001 -0.10689 -0.00001 0.00001 5 2 C 1S -0.01842 -0.06127 -0.00627 0.01978 -0.04288 6 1PX -0.07646 -0.08433 -0.00753 0.00715 0.15087 7 1PY 0.00733 0.00144 -0.00113 -0.00863 0.02163 8 1PZ 0.06531 0.06575 0.02000 -0.03586 0.25404 9 3 O 1S -0.01728 -0.00262 -0.00078 0.00062 -0.00016 10 1PX 0.41353 0.41853 -0.08088 0.02792 -0.14887 11 1PY 0.16062 0.28519 0.00431 -0.00535 -0.00703 12 1PZ -0.27903 -0.30327 -0.13252 0.09341 -0.22296 13 4 C 1S -0.06524 -0.05219 0.07149 -0.01117 0.09848 14 1PX 0.14095 0.14107 0.38593 -0.19200 0.32379 15 1PY -0.20166 -0.00419 0.10614 0.00448 0.07459 16 1PZ -0.18721 -0.16830 0.29280 -0.20776 0.30014 17 5 H 1S 0.01821 0.13423 0.03277 0.09800 -0.02880 18 6 C 1S -0.06524 0.05220 0.07148 0.01119 -0.09848 19 1PX 0.14099 -0.14110 0.38583 0.19211 -0.32379 20 1PY 0.20161 -0.00416 -0.10620 0.00441 0.07463 21 1PZ -0.18719 0.16833 0.29281 0.20789 -0.30023 22 7 H 1S 0.01818 -0.13425 0.03278 -0.09797 0.02876 23 8 C 1S -0.01841 0.06127 -0.00625 -0.01978 0.04289 24 1PX -0.07645 0.08434 -0.00751 -0.00714 -0.15088 25 1PY -0.00731 0.00142 0.00114 -0.00862 0.02166 26 1PZ 0.06530 -0.06576 0.01998 0.03587 -0.25407 27 9 O 1S -0.01728 0.00262 -0.00078 -0.00062 0.00016 28 1PX 0.41344 -0.41851 -0.08091 -0.02795 0.14889 29 1PY -0.16070 0.28534 -0.00429 -0.00535 -0.00706 30 1PZ -0.27898 0.30329 -0.13249 -0.09345 0.22299 31 10 C 1S 0.00750 -0.00624 -0.02535 0.01866 0.03294 32 1PX -0.01523 0.01397 -0.01989 0.13647 0.00440 33 1PY 0.04356 0.00368 0.02053 0.01918 -0.00911 34 1PZ -0.01853 0.04508 0.06100 0.06019 -0.03989 35 11 H 1S -0.00397 -0.00371 0.01083 -0.13421 -0.02013 36 12 H 1S -0.03165 0.03536 0.00915 0.17911 0.00640 37 13 C 1S 0.00750 0.00624 -0.02534 -0.01866 -0.03295 38 1PX -0.01524 -0.01396 -0.01984 -0.13647 -0.00441 39 1PY -0.04356 0.00371 -0.02052 0.01919 -0.00909 40 1PZ -0.01853 -0.04508 0.06102 -0.06017 0.03991 41 14 H 1S -0.00398 0.00370 0.01078 0.13418 0.02010 42 15 H 1S -0.03165 -0.03533 0.00921 -0.17912 -0.00636 43 16 C 1S 0.00535 0.00150 -0.03212 -0.03741 -0.03230 44 1PX 0.01093 -0.01711 0.02929 0.38878 0.10751 45 1PY 0.04471 -0.02031 0.01584 0.13878 0.04633 46 1PZ 0.01935 0.03185 0.00485 0.25401 0.08646 47 17 H 1S 0.04565 -0.01285 -0.01198 0.04218 -0.01341 48 18 C 1S -0.00575 -0.00136 0.00087 0.01068 0.00489 49 1PX 0.00590 0.00900 0.33895 0.15894 0.23522 50 1PY -0.02998 -0.00470 0.02671 0.04006 0.01305 51 1PZ -0.00236 -0.01488 0.30650 0.23864 0.21279 52 19 H 1S -0.01403 0.01390 0.00285 -0.05712 -0.01325 53 20 C 1S -0.00575 0.00136 0.00087 -0.01069 -0.00490 54 1PX 0.00590 -0.00905 0.33896 -0.15884 -0.23510 55 1PY 0.02998 -0.00471 -0.02671 0.04000 0.01303 56 1PZ -0.00238 0.01482 0.30662 -0.23858 -0.21272 57 21 H 1S -0.01402 -0.01389 0.00281 0.05713 0.01326 58 22 C 1S 0.00536 -0.00150 -0.03212 0.03739 0.03233 59 1PX 0.01090 0.01708 0.02943 -0.38873 -0.10766 60 1PY -0.04471 -0.02029 -0.01589 0.13882 0.04639 61 1PZ 0.01935 -0.03185 0.00492 -0.25407 -0.08659 62 23 H 1S 0.04565 0.01282 -0.01196 -0.04220 0.01340 36 37 38 39 40 V V V V V Eigenvalues -- -0.02012 0.03385 0.05259 0.06310 0.06702 1 1 O 1S -0.00263 -0.00001 -0.01124 0.00003 -0.17684 2 1PX -0.05836 -0.00004 -0.19810 0.00003 -0.36967 3 1PY 0.00001 -0.04881 0.00000 0.04344 0.00005 4 1PZ -0.03410 0.00001 -0.21750 -0.00009 0.29654 5 2 C 1S 0.03430 0.06067 -0.00284 -0.04541 0.40049 6 1PX 0.07838 0.28472 0.30792 -0.16012 -0.04270 7 1PY -0.00546 -0.01836 -0.00665 0.01539 -0.20952 8 1PZ 0.04639 0.30655 0.45071 -0.17310 0.01886 9 3 O 1S -0.00128 -0.00115 -0.00011 0.00170 -0.03549 10 1PX -0.05931 -0.18409 -0.20268 0.09455 -0.02696 11 1PY 0.00713 0.00853 0.00437 -0.01030 0.23320 12 1PZ -0.04922 -0.21165 -0.28508 0.10224 0.02643 13 4 C 1S 0.02275 -0.08400 -0.02761 0.11267 -0.15789 14 1PX 0.15600 -0.10692 -0.12969 0.23899 0.20635 15 1PY 0.02013 -0.04823 -0.03071 0.06716 -0.11205 16 1PZ 0.12307 -0.12362 -0.08261 0.23213 -0.15363 17 5 H 1S 0.05659 0.09691 0.05221 -0.07848 0.03261 18 6 C 1S 0.02270 0.08396 -0.02755 -0.11262 -0.15792 19 1PX 0.15587 0.10691 -0.12965 -0.23904 0.20627 20 1PY -0.02014 -0.04822 0.03070 0.06716 0.11199 21 1PZ 0.12297 0.12362 -0.08255 -0.23217 -0.15369 22 7 H 1S 0.05659 -0.09688 0.05217 0.07844 0.03263 23 8 C 1S 0.03431 -0.06062 -0.00289 0.04529 0.40047 24 1PX 0.07831 -0.28469 0.30788 0.16029 -0.04256 25 1PY 0.00545 -0.01827 0.00657 0.01528 0.20952 26 1PZ 0.04628 -0.30649 0.45070 0.17325 0.01897 27 9 O 1S -0.00128 0.00114 -0.00011 -0.00169 -0.03549 28 1PX -0.05925 0.18406 -0.20266 -0.09463 -0.02707 29 1PY -0.00712 0.00847 -0.00432 -0.01021 -0.23319 30 1PZ -0.04912 0.21161 -0.28507 -0.10235 0.02638 31 10 C 1S 0.03033 -0.01243 -0.01438 -0.00593 -0.01322 32 1PX 0.01865 -0.03857 0.00953 -0.03823 0.02164 33 1PY 0.01571 0.03465 0.00493 0.08320 0.00670 34 1PZ -0.03659 0.05129 -0.01928 0.00905 -0.01650 35 11 H 1S 0.05591 -0.00878 -0.00894 -0.04000 0.01594 36 12 H 1S -0.12585 0.03817 0.03828 0.10276 0.01712 37 13 C 1S 0.03031 0.01243 -0.01438 0.00594 -0.01321 38 1PX 0.01864 0.03855 0.00949 0.03827 0.02162 39 1PY -0.01571 0.03463 -0.00498 0.08318 -0.00669 40 1PZ -0.03658 -0.05130 -0.01926 -0.00908 -0.01649 41 14 H 1S 0.05590 0.00874 -0.00896 0.03998 0.01594 42 15 H 1S -0.12585 -0.03814 0.03833 -0.10276 0.01709 43 16 C 1S -0.08612 -0.02610 -0.00287 -0.03611 -0.00164 44 1PX 0.45844 0.14499 -0.05599 0.29449 -0.02841 45 1PY 0.16348 0.05034 -0.01301 0.11763 -0.01019 46 1PZ 0.29645 0.06385 -0.04386 0.15856 -0.02559 47 17 H 1S 0.02295 -0.00226 0.00250 -0.04634 0.00928 48 18 C 1S 0.01017 -0.02097 0.00779 -0.04909 -0.00614 49 1PX -0.20588 -0.29414 0.00779 -0.25294 0.02020 50 1PY -0.03414 0.00404 0.00935 0.01175 0.00172 51 1PZ -0.19557 -0.27064 0.02401 -0.26620 0.01425 52 19 H 1S -0.04712 0.00015 0.00179 0.00202 0.00183 53 20 C 1S 0.01016 0.02098 0.00777 0.04909 -0.00613 54 1PX -0.20594 0.29413 0.00765 0.25293 0.02025 55 1PY 0.03413 0.00404 -0.00934 0.01177 -0.00171 56 1PZ -0.19566 0.27068 0.02387 0.26622 0.01430 57 21 H 1S -0.04710 -0.00014 0.00179 -0.00201 0.00183 58 22 C 1S -0.08609 0.02609 -0.00288 0.03608 -0.00163 59 1PX 0.45835 -0.14501 -0.05585 -0.29446 -0.02848 60 1PY -0.16350 0.05037 0.01297 0.11766 0.01022 61 1PZ 0.29650 -0.06389 -0.04380 -0.15862 -0.02563 62 23 H 1S 0.02295 0.00227 0.00248 0.04636 0.00929 41 42 43 44 45 V V V V V Eigenvalues -- 0.09314 0.10606 0.11564 0.11890 0.12347 1 1 O 1S 0.00003 0.14312 -0.00865 0.00000 -0.00319 2 1PX 0.00001 0.16246 -0.01752 0.00000 0.00177 3 1PY -0.24611 0.00000 0.00000 0.00332 0.00000 4 1PZ -0.00002 -0.15487 0.00366 0.00000 -0.01264 5 2 C 1S 0.34422 0.09360 0.00916 0.00764 -0.01679 6 1PX 0.08555 0.37739 0.00064 0.01278 -0.02019 7 1PY -0.10763 0.18848 -0.00999 0.00393 0.00392 8 1PZ -0.16879 -0.23184 0.02664 0.00536 0.01583 9 3 O 1S -0.01865 -0.00293 -0.00128 -0.00060 -0.00288 10 1PX -0.04772 -0.15108 -0.00341 -0.00510 -0.00081 11 1PY 0.09377 -0.06206 0.00897 0.00471 0.00638 12 1PZ 0.09248 0.08543 -0.01073 0.00083 -0.01043 13 4 C 1S -0.30705 -0.05276 0.00118 -0.03433 0.03383 14 1PX 0.35166 0.23254 -0.01249 -0.02509 -0.01558 15 1PY -0.10735 -0.04480 0.00391 0.02693 0.03005 16 1PZ -0.04478 -0.27409 -0.01556 -0.02384 -0.02302 17 5 H 1S 0.22581 -0.23559 -0.00596 0.00813 -0.06180 18 6 C 1S 0.30706 -0.05287 0.00118 0.03431 0.03388 19 1PX -0.35161 0.23269 -0.01250 0.02511 -0.01554 20 1PY -0.10727 0.04469 -0.00391 0.02694 -0.03003 21 1PZ 0.04472 -0.27402 -0.01558 0.02382 -0.02297 22 7 H 1S -0.22589 -0.23552 -0.00596 -0.00811 -0.06182 23 8 C 1S -0.34423 0.09368 0.00916 -0.00762 -0.01681 24 1PX -0.08551 0.37734 0.00064 -0.01275 -0.02024 25 1PY -0.10767 -0.18857 0.00999 0.00393 -0.00392 26 1PZ 0.16868 -0.23189 0.02664 -0.00538 0.01580 27 9 O 1S 0.01865 -0.00293 -0.00128 0.00060 -0.00288 28 1PX 0.04772 -0.15107 -0.00342 0.00509 -0.00080 29 1PY 0.09379 0.06207 -0.00897 0.00471 -0.00637 30 1PZ -0.09244 0.08546 -0.01073 -0.00083 -0.01042 31 10 C 1S 0.00747 0.00440 -0.08714 0.13800 -0.01075 32 1PX -0.00774 -0.00025 0.02088 0.05425 0.43718 33 1PY -0.00705 -0.00068 0.07860 0.43431 -0.00327 34 1PZ -0.00016 0.00538 0.41941 -0.00638 -0.00070 35 11 H 1S -0.00805 -0.00446 -0.00237 0.09642 0.41192 36 12 H 1S -0.00430 -0.00666 -0.22364 -0.00208 -0.27199 37 13 C 1S -0.00747 0.00441 -0.08708 -0.13805 -0.01095 38 1PX 0.00773 -0.00025 0.02093 -0.05439 0.43716 39 1PY -0.00705 0.00065 -0.07876 0.43428 0.00334 40 1PZ 0.00016 0.00537 0.41941 0.00651 -0.00059 41 14 H 1S 0.00804 -0.00446 -0.00237 -0.09671 0.41193 42 15 H 1S 0.00430 -0.00664 -0.22360 0.00221 -0.27205 43 16 C 1S 0.00012 -0.00104 0.18506 0.09242 0.01562 44 1PX 0.00112 -0.01592 -0.10485 -0.11679 0.01722 45 1PY -0.00311 -0.00088 -0.13396 0.25447 -0.05114 46 1PZ 0.00414 0.00007 0.27912 -0.04732 -0.17029 47 17 H 1S -0.00179 0.00216 -0.01644 -0.36645 0.02290 48 18 C 1S -0.00243 -0.00008 -0.11195 -0.00146 -0.03722 49 1PX 0.02750 0.00215 -0.10619 0.02867 0.11261 50 1PY -0.01093 0.00416 -0.08919 0.20311 -0.02466 51 1PZ 0.01607 0.01238 0.09006 0.02968 -0.07307 52 19 H 1S -0.00140 0.00828 0.27734 -0.10055 -0.06722 53 20 C 1S 0.00243 -0.00009 -0.11193 0.00143 -0.03696 54 1PX -0.02750 0.00214 -0.10616 -0.02873 0.11261 55 1PY -0.01093 -0.00416 0.08916 0.20314 0.02472 56 1PZ -0.01607 0.01237 0.09005 -0.02968 -0.07309 57 21 H 1S 0.00140 0.00829 0.27728 0.10070 -0.06740 58 22 C 1S -0.00012 -0.00103 0.18508 -0.09230 0.01531 59 1PX -0.00111 -0.01590 -0.10491 0.11680 0.01728 60 1PY -0.00311 0.00086 0.13395 0.25448 0.05122 61 1PZ -0.00413 0.00008 0.27904 0.04750 -0.17032 62 23 H 1S 0.00179 0.00213 -0.01658 0.36639 0.02330 46 47 48 49 50 V V V V V Eigenvalues -- 0.12755 0.13249 0.13832 0.14307 0.14672 1 1 O 1S 0.00000 0.00699 0.00001 -0.00001 0.06060 2 1PX 0.00000 0.01424 0.00004 -0.00001 0.06086 3 1PY -0.01007 -0.00002 0.17544 -0.04942 -0.00003 4 1PZ 0.00001 -0.00560 -0.00001 0.00001 -0.03335 5 2 C 1S 0.00221 -0.00929 -0.04105 0.00824 0.00875 6 1PX 0.00252 -0.00285 0.02049 -0.00970 0.14500 7 1PY -0.00487 0.01221 0.16030 -0.04837 0.07080 8 1PZ 0.00769 -0.01893 -0.03328 0.00737 -0.14570 9 3 O 1S 0.00010 -0.00114 -0.02715 0.00917 0.00745 10 1PX -0.00063 -0.00297 -0.06045 0.02217 -0.03563 11 1PY 0.00090 -0.00399 0.05921 -0.01937 -0.05468 12 1PZ -0.00659 0.00738 0.05303 -0.01347 0.04629 13 4 C 1S 0.00283 -0.01309 -0.33823 0.07920 -0.26735 14 1PX -0.02667 0.00567 -0.10290 0.02609 -0.03777 15 1PY -0.01857 -0.00972 0.51135 -0.12265 -0.26243 16 1PZ -0.03111 0.03137 0.12669 -0.01695 0.15523 17 5 H 1S -0.00153 0.03199 0.11158 -0.01975 0.44636 18 6 C 1S -0.00287 -0.01313 0.33815 -0.07914 -0.26743 19 1PX 0.02668 0.00566 0.10306 -0.02612 -0.03771 20 1PY -0.01853 0.00963 0.51140 -0.12270 0.26222 21 1PZ 0.03113 0.03138 -0.12671 0.01695 0.15507 22 7 H 1S 0.00160 0.03199 -0.11147 0.01967 0.44623 23 8 C 1S -0.00218 -0.00929 0.04107 -0.00825 0.00880 24 1PX -0.00249 -0.00285 -0.02038 0.00964 0.14503 25 1PY -0.00487 -0.01224 0.16026 -0.04835 -0.07091 26 1PZ -0.00771 -0.01894 0.03321 -0.00734 -0.14569 27 9 O 1S -0.00010 -0.00114 0.02715 -0.00917 0.00743 28 1PX 0.00062 -0.00298 0.06044 -0.02216 -0.03567 29 1PY 0.00090 0.00398 0.05921 -0.01937 0.05464 30 1PZ 0.00660 0.00739 -0.05301 0.01346 0.04630 31 10 C 1S 0.20212 0.02465 -0.07149 -0.26965 0.08845 32 1PX -0.01553 0.07299 -0.00649 -0.00552 0.06707 33 1PY -0.09677 -0.05031 -0.10611 -0.28093 -0.06100 34 1PZ -0.15540 -0.14024 0.05081 0.24394 0.07302 35 11 H 1S -0.17348 0.06653 0.00173 0.04472 -0.04207 36 12 H 1S -0.07106 0.02034 -0.00861 -0.03379 -0.15334 37 13 C 1S -0.20210 0.02462 0.07151 0.26969 0.08844 38 1PX 0.01521 0.07301 0.00645 0.00538 0.06704 39 1PY -0.09674 0.05035 -0.10610 -0.28094 0.06095 40 1PZ 0.15539 -0.14021 -0.05082 -0.24392 0.07299 41 14 H 1S 0.17319 0.06654 -0.00172 -0.04473 -0.04212 42 15 H 1S 0.07125 0.02029 0.00860 0.03375 -0.15328 43 16 C 1S 0.30812 -0.35205 0.00485 -0.00056 -0.02594 44 1PX 0.07084 -0.04429 0.01646 0.09217 -0.09865 45 1PY -0.05264 -0.12505 0.02174 0.17407 0.03355 46 1PZ 0.03241 0.00918 -0.05123 -0.22352 -0.02032 47 17 H 1S -0.19765 0.39431 -0.03567 -0.15259 -0.02705 48 18 C 1S -0.34208 -0.01630 -0.05602 -0.22562 0.07336 49 1PX -0.00143 -0.21326 0.00254 0.08797 0.01035 50 1PY -0.06884 0.00829 0.05380 0.29243 0.06710 51 1PZ 0.02690 0.22473 -0.01186 -0.03598 0.01653 52 19 H 1S 0.35037 0.26547 0.01040 -0.02445 -0.08597 53 20 C 1S 0.34210 -0.01635 0.05604 0.22564 0.07333 54 1PX 0.00133 -0.21329 -0.00258 -0.08794 0.01034 55 1PY -0.06885 -0.00820 0.05379 0.29243 -0.06704 56 1PZ -0.02683 0.22469 0.01189 0.03592 0.01657 57 21 H 1S -0.35031 0.26549 -0.01037 0.02444 -0.08592 58 22 C 1S -0.30815 -0.35205 -0.00493 0.00050 -0.02595 59 1PX -0.07083 -0.04419 -0.01648 -0.09215 -0.09864 60 1PY -0.05267 0.12507 0.02175 0.17414 -0.03349 61 1PZ -0.03229 0.00914 0.05122 0.22346 -0.02036 62 23 H 1S 0.19765 0.39432 0.03572 0.15264 -0.02702 51 52 53 54 55 V V V V V Eigenvalues -- 0.14740 0.15450 0.15535 0.15770 0.15896 1 1 O 1S 0.02993 0.00001 0.00000 0.00518 0.00000 2 1PX 0.03472 0.00002 0.00000 0.00809 -0.00001 3 1PY -0.00001 0.04760 0.00479 0.00002 -0.02532 4 1PZ -0.02568 0.00000 0.00000 -0.00370 0.00001 5 2 C 1S -0.00823 0.10936 -0.00312 -0.00452 -0.04491 6 1PX 0.05672 0.09032 -0.01227 0.00333 -0.04742 7 1PY 0.04032 0.09032 0.00926 0.00744 -0.02866 8 1PZ -0.06989 -0.02227 -0.01144 -0.01918 0.00910 9 3 O 1S 0.00206 -0.02899 -0.00249 0.00081 0.00698 10 1PX -0.01655 -0.07945 0.00004 0.00125 0.02589 11 1PY -0.02458 0.07976 0.00589 -0.00426 -0.02101 12 1PZ 0.01992 0.03447 0.00545 0.00537 -0.01583 13 4 C 1S -0.10286 0.06230 0.01338 -0.01593 -0.02545 14 1PX -0.01975 0.19210 0.01627 -0.00053 -0.09872 15 1PY -0.09639 0.20161 0.00808 -0.01965 -0.07861 16 1PZ 0.05382 -0.36418 -0.00181 0.01650 0.12442 17 5 H 1S 0.16838 -0.41989 -0.01629 0.03110 0.15532 18 6 C 1S -0.10287 -0.06241 -0.01338 -0.01600 0.02547 19 1PX -0.01970 -0.19210 -0.01628 -0.00069 0.09872 20 1PY 0.09632 0.20180 0.00809 0.01975 -0.07866 21 1PZ 0.05373 0.36422 0.00182 0.01672 -0.12442 22 7 H 1S 0.16830 0.42008 0.01630 0.03137 -0.15536 23 8 C 1S -0.00821 -0.10936 0.00311 -0.00460 0.04492 24 1PX 0.05673 -0.09023 0.01227 0.00326 0.04741 25 1PY -0.04036 0.09032 0.00926 -0.00740 -0.02866 26 1PZ -0.06989 0.02221 0.01144 -0.01917 -0.00907 27 9 O 1S 0.00206 0.02899 0.00249 0.00082 -0.00698 28 1PX -0.01657 0.07945 -0.00004 0.00129 -0.02590 29 1PY 0.02456 0.07977 0.00589 0.00430 -0.02102 30 1PZ 0.01993 -0.03446 -0.00545 0.00535 0.01583 31 10 C 1S -0.24997 0.02690 0.25751 -0.01843 0.10427 32 1PX -0.06391 -0.16867 0.19032 0.08341 -0.42103 33 1PY 0.15941 0.01073 -0.20168 0.04219 -0.00385 34 1PZ -0.09435 0.05009 0.19124 -0.15756 0.05343 35 11 H 1S 0.19812 -0.14929 -0.13349 0.12138 -0.39808 36 12 H 1S 0.29984 0.04564 -0.43236 0.06610 0.11922 37 13 C 1S -0.24984 -0.02688 -0.25765 -0.01831 -0.10421 38 1PX -0.06380 0.16868 -0.19040 0.08283 0.42114 39 1PY -0.15936 0.01068 -0.20172 -0.04232 -0.00402 40 1PZ -0.09430 -0.05006 -0.19123 -0.15750 -0.05364 41 14 H 1S 0.19817 0.14926 0.13365 0.12090 0.39816 42 15 H 1S 0.29962 -0.04571 0.43249 0.06626 -0.11926 43 16 C 1S 0.16215 -0.00797 0.04739 0.02777 0.01839 44 1PX 0.17200 -0.00128 -0.02161 -0.06044 -0.04500 45 1PY -0.19751 0.00794 0.05556 0.39105 0.01988 46 1PZ -0.03331 -0.05726 0.17568 -0.06915 -0.08688 47 17 H 1S 0.06544 -0.00293 -0.06821 -0.34633 -0.04261 48 18 C 1S -0.20637 0.01540 0.15120 -0.06402 0.07246 49 1PX 0.10308 0.05093 0.01058 -0.17433 0.13588 50 1PY -0.16734 -0.00709 0.01346 -0.10678 0.00663 51 1PZ -0.10111 -0.02524 -0.12081 0.19695 -0.09274 52 19 H 1S 0.12014 -0.04250 -0.18710 0.27925 -0.16904 53 20 C 1S -0.20628 -0.01540 -0.15127 -0.06397 -0.07252 54 1PX 0.10308 -0.05089 -0.01052 -0.17415 -0.13612 55 1PY 0.16733 -0.00708 0.01354 0.10687 0.00681 56 1PZ -0.10117 0.02522 0.12074 0.19682 0.09299 57 21 H 1S 0.12010 0.04246 0.18710 0.27909 0.16939 58 22 C 1S 0.16219 0.00798 -0.04735 0.02777 -0.01835 59 1PX 0.17201 0.00128 0.02172 -0.06056 0.04490 60 1PY 0.19745 0.00802 0.05566 -0.39104 0.01934 61 1PZ -0.03321 0.05726 -0.17570 -0.06921 0.08678 62 23 H 1S 0.06541 0.00298 0.06831 -0.34634 0.04213 56 57 58 59 60 V V V V V Eigenvalues -- 0.16388 0.17567 0.18171 0.19091 0.19532 1 1 O 1S 0.00000 0.00301 0.00000 0.00000 0.00000 2 1PX 0.00000 0.01048 0.00000 0.00000 0.00007 3 1PY -0.00107 0.00000 0.00973 -0.02229 0.49651 4 1PZ 0.00000 -0.00734 0.00000 0.00000 0.00000 5 2 C 1S 0.01152 -0.00736 0.00202 -0.00130 -0.05402 6 1PX 0.01480 -0.01556 -0.00629 -0.01569 0.22064 7 1PY -0.00180 0.01557 0.01912 -0.01933 0.41074 8 1PZ 0.00319 -0.01178 -0.00866 0.00349 -0.18102 9 3 O 1S 0.00039 -0.00402 -0.00540 0.00259 -0.04509 10 1PX -0.00306 -0.00275 -0.00778 0.00922 -0.13847 11 1PY 0.00094 0.00772 0.01183 -0.00399 0.05911 12 1PZ -0.00026 0.00561 0.00691 -0.00445 0.10804 13 4 C 1S 0.00412 0.00473 0.00559 0.00863 0.02758 14 1PX 0.00284 0.00255 0.01722 0.00537 0.03189 15 1PY -0.00001 0.00277 -0.00778 -0.00116 -0.27664 16 1PZ -0.04278 0.00398 0.00819 0.01062 0.01333 17 5 H 1S -0.02419 -0.00012 -0.00123 -0.00070 0.08594 18 6 C 1S -0.00411 0.00472 -0.00559 -0.00863 -0.02757 19 1PX -0.00284 0.00254 -0.01722 -0.00537 -0.03196 20 1PY -0.00002 -0.00279 -0.00778 -0.00116 -0.27665 21 1PZ 0.04278 0.00397 -0.00819 -0.01062 -0.01330 22 7 H 1S 0.02418 -0.00012 0.00123 0.00070 -0.08595 23 8 C 1S -0.01153 -0.00736 -0.00202 0.00131 0.05402 24 1PX -0.01482 -0.01557 0.00630 0.01568 -0.22056 25 1PY -0.00179 -0.01556 0.01913 -0.01934 0.41080 26 1PZ -0.00319 -0.01178 0.00867 -0.00349 0.18102 27 9 O 1S -0.00039 -0.00402 0.00540 -0.00259 0.04508 28 1PX 0.00306 -0.00274 0.00778 -0.00923 0.13848 29 1PY 0.00094 -0.00772 0.01182 -0.00398 0.05905 30 1PZ 0.00026 0.00561 -0.00691 0.00445 -0.10804 31 10 C 1S -0.11233 -0.25546 0.11043 -0.07504 -0.00922 32 1PX -0.00116 0.04853 -0.08384 -0.09822 -0.00328 33 1PY -0.30494 0.19958 -0.01142 -0.12544 -0.00576 34 1PZ -0.37419 -0.00433 -0.02140 0.12148 0.00585 35 11 H 1S 0.07098 0.23352 -0.11700 -0.06698 0.00101 36 12 H 1S 0.19805 0.17428 -0.02020 -0.00035 0.00269 37 13 C 1S 0.11225 -0.25550 -0.11038 0.07506 0.00923 38 1PX 0.00104 0.04856 0.08384 0.09816 0.00328 39 1PY -0.30495 -0.19951 -0.01141 -0.12548 -0.00576 40 1PZ 0.37425 -0.00441 0.02139 -0.12147 -0.00585 41 14 H 1S -0.07097 0.23362 0.11696 0.06698 -0.00102 42 15 H 1S -0.19795 0.17429 0.02016 0.00032 -0.00269 43 16 C 1S 0.15849 -0.05764 -0.18295 -0.10746 0.00360 44 1PX -0.15119 -0.23364 -0.18538 -0.12921 0.00104 45 1PY 0.08466 0.05635 -0.07097 0.32968 0.01928 46 1PZ 0.24533 0.30830 0.19956 0.02342 -0.01051 47 17 H 1S -0.16865 -0.00817 0.15519 -0.16595 -0.01690 48 18 C 1S 0.13149 0.23961 -0.11338 0.18037 0.00487 49 1PX 0.00567 -0.07950 -0.22987 -0.26233 0.00206 50 1PY 0.09408 0.22081 0.46846 -0.24689 -0.01878 51 1PZ -0.08252 0.02520 0.18963 0.28129 0.00712 52 19 H 1S -0.17494 -0.19316 0.08309 0.20503 0.00509 53 20 C 1S -0.13142 0.23968 0.11334 -0.18038 -0.00488 54 1PX -0.00566 -0.07950 0.22998 0.26232 -0.00206 55 1PY 0.09403 -0.22074 0.46841 -0.24701 -0.01878 56 1PZ 0.08247 0.02518 -0.18975 -0.28124 -0.00712 57 21 H 1S 0.17485 -0.19325 -0.08306 -0.20504 -0.00509 58 22 C 1S -0.15850 -0.05756 0.18297 0.10748 -0.00360 59 1PX 0.15120 -0.23369 0.18543 0.12930 -0.00103 60 1PY 0.08460 -0.05625 -0.07106 0.32966 0.01929 61 1PZ -0.24521 0.30835 -0.19959 -0.02351 0.01050 62 23 H 1S 0.16868 -0.00823 -0.15520 0.16596 0.01690 61 62 V V Eigenvalues -- 0.22627 0.22979 1 1 O 1S 0.03993 -0.00001 2 1PX 0.14094 -0.00006 3 1PY -0.00008 -0.23417 4 1PZ -0.10594 0.00003 5 2 C 1S 0.14993 0.20636 6 1PX -0.17476 -0.30735 7 1PY 0.44951 0.27004 8 1PZ 0.12437 0.22924 9 3 O 1S -0.14430 -0.13552 10 1PX -0.16565 -0.10898 11 1PY 0.37127 0.38454 12 1PZ 0.12301 0.07883 13 4 C 1S 0.04562 0.09860 14 1PX -0.07140 -0.08642 15 1PY -0.01596 -0.04716 16 1PZ 0.06122 0.07320 17 5 H 1S 0.01818 0.00994 18 6 C 1S 0.04558 -0.09863 19 1PX -0.07136 0.08645 20 1PY 0.01597 -0.04719 21 1PZ 0.06119 -0.07322 22 7 H 1S 0.01819 -0.00995 23 8 C 1S 0.14984 -0.20643 24 1PX -0.17473 0.30749 25 1PY -0.44935 0.27015 26 1PZ 0.12429 -0.22931 27 9 O 1S -0.14424 0.13558 28 1PX -0.16569 0.10915 29 1PY -0.37106 0.38467 30 1PZ 0.12300 -0.07891 31 10 C 1S 0.00828 -0.00868 32 1PX -0.00598 0.00690 33 1PY -0.00434 0.00009 34 1PZ 0.00143 -0.00401 35 11 H 1S -0.01509 0.01745 36 12 H 1S -0.00330 0.00381 37 13 C 1S 0.00828 0.00868 38 1PX -0.00598 -0.00689 39 1PY 0.00435 0.00009 40 1PZ 0.00144 0.00401 41 14 H 1S -0.01510 -0.01745 42 15 H 1S -0.00330 -0.00381 43 16 C 1S 0.00239 0.00263 44 1PX 0.00942 0.00983 45 1PY 0.00107 0.00487 46 1PZ -0.00506 -0.00112 47 17 H 1S -0.00581 -0.00543 48 18 C 1S -0.00309 0.00065 49 1PX 0.00030 0.00086 50 1PY -0.00399 -0.00577 51 1PZ -0.00322 -0.00413 52 19 H 1S 0.00135 -0.00049 53 20 C 1S -0.00309 -0.00065 54 1PX 0.00030 -0.00086 55 1PY 0.00398 -0.00577 56 1PZ -0.00322 0.00414 57 21 H 1S 0.00135 0.00049 58 22 C 1S 0.00239 -0.00263 59 1PX 0.00941 -0.00983 60 1PY -0.00107 0.00487 61 1PZ -0.00506 0.00112 62 23 H 1S -0.00580 0.00544 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.88356 2 1PX -0.20336 1.53768 3 1PY 0.00003 -0.00005 1.19062 4 1PZ 0.15833 0.21566 -0.00003 1.65268 5 2 C 1S 0.10269 0.22671 0.33552 -0.17624 1.23801 6 1PX -0.12282 0.00503 -0.31105 0.25631 0.04262 7 1PY -0.17561 -0.35874 -0.41168 0.28199 0.00241 8 1PZ 0.09645 0.26286 0.24402 0.12888 -0.03536 9 3 O 1S -0.00124 0.01420 -0.01434 -0.01009 0.14087 10 1PX 0.04735 -0.00588 0.08165 -0.16138 0.19838 11 1PY 0.07907 0.09919 0.13806 -0.08127 -0.52008 12 1PZ -0.03886 -0.16939 -0.06089 -0.08636 -0.14571 13 4 C 1S -0.00576 -0.08057 -0.03855 0.05404 0.28279 14 1PX 0.01534 0.06928 0.05833 -0.11494 -0.39847 15 1PY 0.01202 -0.03442 -0.03205 0.01530 0.17942 16 1PZ -0.00507 -0.08451 -0.06283 0.00486 0.31241 17 5 H 1S 0.01355 0.05540 0.05585 -0.02442 -0.05322 18 6 C 1S -0.00576 -0.08056 0.03858 0.05404 -0.03323 19 1PX 0.01534 0.06927 -0.05836 -0.11494 0.00115 20 1PY -0.01202 0.03439 -0.03204 -0.01527 -0.03059 21 1PZ -0.00507 -0.08449 0.06286 0.00485 -0.02120 22 7 H 1S 0.01355 0.05539 -0.05587 -0.02442 0.05880 23 8 C 1S 0.10269 0.22661 -0.33559 -0.17623 -0.01190 24 1PX -0.12277 0.00521 0.31095 0.25622 -0.02323 25 1PY 0.17565 0.35863 -0.41188 -0.28205 0.00565 26 1PZ 0.09644 0.26278 -0.24407 0.12890 0.01767 27 9 O 1S -0.00124 0.01421 0.01434 -0.01009 0.00326 28 1PX 0.04733 -0.00593 -0.08162 -0.16136 0.00717 29 1PY -0.07909 -0.09916 0.13811 0.08130 0.05250 30 1PZ -0.03886 -0.16936 0.06092 -0.08637 0.00043 31 10 C 1S -0.00271 -0.00717 0.00152 -0.00342 0.00107 32 1PX 0.00519 0.01472 -0.00690 0.00548 0.00107 33 1PY 0.00135 0.00588 -0.00149 0.00426 -0.00120 34 1PZ -0.00045 -0.00726 0.00402 -0.00499 -0.00188 35 11 H 1S 0.00045 0.00154 0.00189 0.00876 -0.00007 36 12 H 1S 0.00144 0.00190 -0.00383 -0.00162 0.00416 37 13 C 1S -0.00271 -0.00716 -0.00152 -0.00341 -0.00663 38 1PX 0.00518 0.01471 0.00690 0.00547 -0.00467 39 1PY -0.00136 -0.00588 -0.00149 -0.00426 -0.00027 40 1PZ -0.00045 -0.00726 -0.00402 -0.00499 0.00095 41 14 H 1S 0.00045 0.00153 -0.00190 0.00875 0.02480 42 15 H 1S 0.00144 0.00190 0.00383 -0.00162 0.00285 43 16 C 1S 0.00073 -0.00362 0.00508 -0.00492 -0.00572 44 1PX -0.00250 0.01630 -0.01490 0.01997 0.00836 45 1PY -0.00040 0.00755 -0.00466 0.00560 0.00127 46 1PZ -0.00117 0.00926 -0.00869 0.01000 0.00449 47 17 H 1S 0.00066 0.00410 0.00214 0.00058 0.00088 48 18 C 1S -0.00093 -0.00128 -0.00215 0.00407 0.00704 49 1PX 0.00233 -0.00879 -0.01154 -0.01719 0.01144 50 1PY -0.00038 -0.00196 -0.00286 -0.00039 0.00464 51 1PZ 0.00109 -0.00760 -0.01309 -0.01050 0.01674 52 19 H 1S 0.00012 -0.00246 0.00102 -0.00176 -0.00025 53 20 C 1S -0.00093 -0.00128 0.00215 0.00407 0.00090 54 1PX 0.00233 -0.00878 0.01154 -0.01719 -0.01543 55 1PY 0.00038 0.00196 -0.00285 0.00039 0.00316 56 1PZ 0.00109 -0.00759 0.01310 -0.01051 -0.01463 57 21 H 1S 0.00012 -0.00246 -0.00102 -0.00176 0.00144 58 22 C 1S 0.00073 -0.00362 -0.00508 -0.00492 0.00531 59 1PX -0.00250 0.01631 0.01489 0.01996 -0.02152 60 1PY 0.00040 -0.00755 -0.00466 -0.00560 0.00987 61 1PZ -0.00117 0.00927 0.00869 0.01000 -0.01555 62 23 H 1S 0.00066 0.00410 -0.00214 0.00058 -0.00284 6 7 8 9 10 6 1PX 0.81535 7 1PY -0.03721 0.83822 8 1PZ -0.06546 0.02858 0.78573 9 3 O 1S -0.10546 0.23657 0.07597 1.91063 10 1PX 0.40245 0.39483 0.34423 -0.10363 1.58643 11 1PY 0.38087 -0.47508 -0.27472 0.24617 0.24905 12 1PZ 0.34357 -0.28350 0.60590 0.07600 -0.14370 13 4 C 1S 0.30478 -0.09034 -0.21970 0.00774 -0.09691 14 1PX -0.24024 0.13482 0.36595 -0.00540 0.07760 15 1PY 0.19302 0.03485 -0.13247 -0.00750 -0.05861 16 1PZ 0.37033 -0.09771 -0.06620 0.00559 -0.11037 17 5 H 1S -0.06151 0.03687 0.00770 -0.00217 0.03082 18 6 C 1S -0.01176 0.00830 0.01665 0.00491 0.01633 19 1PX 0.01065 0.00421 0.04983 -0.00193 -0.03700 20 1PY -0.05258 -0.02375 0.02529 0.00902 0.05486 21 1PZ 0.01943 0.01082 0.03168 0.00004 -0.04333 22 7 H 1S 0.05123 -0.01738 -0.02575 -0.00053 -0.02713 23 8 C 1S -0.02323 -0.00565 0.01767 0.00327 0.00716 24 1PX -0.01781 -0.00799 0.03686 -0.00173 -0.00237 25 1PY 0.00799 -0.00696 -0.00718 0.00694 -0.00046 26 1PZ 0.03686 0.00717 0.00311 0.00120 -0.04885 27 9 O 1S -0.00173 -0.00694 0.00120 0.00068 0.00317 28 1PX -0.00238 0.00045 -0.04885 0.00317 0.02498 29 1PY -0.04260 -0.06978 0.03460 -0.00252 0.01945 30 1PZ -0.04743 -0.00602 -0.03117 -0.00227 0.04477 31 10 C 1S -0.00320 -0.00219 -0.00438 0.00035 0.00619 32 1PX 0.00331 0.00304 -0.00274 -0.00009 -0.00113 33 1PY -0.00146 -0.00021 -0.00040 0.00052 0.00292 34 1PZ 0.00136 0.00182 0.00275 -0.00020 -0.00506 35 11 H 1S -0.00121 -0.00171 0.00718 0.00022 0.00052 36 12 H 1S 0.00391 -0.00027 -0.00449 -0.00036 -0.00359 37 13 C 1S -0.00234 0.00038 0.00572 -0.00233 -0.01153 38 1PX -0.00733 0.00292 -0.01122 0.00432 0.01948 39 1PY 0.00042 0.00185 0.00072 -0.00171 -0.00656 40 1PZ 0.00205 -0.00048 -0.00709 -0.00091 -0.00785 41 14 H 1S 0.02010 -0.00143 0.03116 0.00158 0.00566 42 15 H 1S 0.00871 0.00043 0.00324 0.00068 -0.00367 43 16 C 1S 0.00520 0.00362 0.01231 -0.00129 -0.01965 44 1PX -0.03974 -0.01245 -0.05637 0.00092 0.05479 45 1PY -0.01319 -0.00003 -0.01703 -0.00189 0.01429 46 1PZ -0.01814 -0.00427 -0.02621 0.00066 0.03469 47 17 H 1S -0.00200 0.00478 -0.00065 0.00097 0.00885 48 18 C 1S 0.00186 -0.00253 -0.00709 0.00013 0.00339 49 1PX 0.01911 -0.00217 -0.00555 0.00020 -0.00509 50 1PY 0.00185 -0.00213 -0.00492 0.00016 0.00201 51 1PZ 0.01256 -0.00457 -0.01842 0.00044 0.00449 52 19 H 1S 0.00441 0.00025 0.00520 0.00017 -0.00525 53 20 C 1S -0.00058 -0.00017 -0.00241 -0.00023 0.00047 54 1PX 0.01123 0.00765 0.03587 -0.00027 -0.02910 55 1PY -0.00111 -0.00094 -0.00631 -0.00025 0.00222 56 1PZ 0.00951 0.00735 0.03322 -0.00037 -0.02598 57 21 H 1S 0.00067 -0.00049 -0.00220 0.00012 0.00052 58 22 C 1S -0.00065 -0.00214 -0.01092 -0.00008 0.00234 59 1PX -0.00370 0.00645 0.03661 0.00003 -0.00471 60 1PY 0.00324 -0.00225 -0.01460 -0.00030 0.00013 61 1PZ -0.00373 0.00451 0.02461 -0.00015 -0.00400 62 23 H 1S -0.00268 -0.00002 0.00182 0.00039 0.00375 11 12 13 14 15 11 1PY 1.25753 12 1PZ -0.18486 1.50866 13 4 C 1S 0.01391 0.07599 1.24874 14 1PX -0.03396 -0.10156 0.04951 0.97889 15 1PY 0.01580 0.04312 0.05441 0.04134 0.95407 16 1PZ 0.02124 0.02956 -0.03231 0.05221 -0.02270 17 5 H 1S -0.00482 0.02311 0.57509 0.26389 0.45571 18 6 C 1S -0.01768 -0.03088 0.29224 0.06832 -0.46306 19 1PX -0.00630 -0.07463 0.06844 0.44052 0.01458 20 1PY -0.03296 -0.01915 0.46305 -0.01481 -0.66327 21 1PZ 0.00215 -0.05575 0.03976 0.25227 0.07769 22 7 H 1S 0.00335 0.01515 -0.04828 0.00122 0.06410 23 8 C 1S -0.05250 0.00043 -0.03323 0.00116 0.03059 24 1PX 0.04258 -0.04743 -0.01176 0.01067 0.05257 25 1PY -0.06979 0.00603 -0.00830 -0.00422 -0.02376 26 1PZ -0.03458 -0.03117 0.01665 0.04983 -0.02530 27 9 O 1S 0.00252 -0.00227 0.00491 -0.00193 -0.00902 28 1PX -0.01944 0.04477 0.01634 -0.03701 -0.05487 29 1PY 0.05708 -0.01799 0.01768 0.00630 -0.03295 30 1PZ 0.01798 0.05259 -0.03088 -0.07464 0.01915 31 10 C 1S 0.00066 0.00684 -0.00907 -0.02405 -0.00335 32 1PX -0.00254 0.00229 -0.00301 -0.00301 0.00226 33 1PY -0.00254 0.00219 -0.00305 -0.01006 -0.00185 34 1PZ 0.00055 -0.00725 0.00943 0.03189 0.00514 35 11 H 1S -0.00092 -0.00355 0.00525 0.00913 -0.00060 36 12 H 1S 0.00048 0.00170 0.00126 0.00406 0.00286 37 13 C 1S 0.00600 -0.01671 -0.00561 -0.00255 -0.00397 38 1PX -0.01195 0.01974 0.01143 0.00838 0.00839 39 1PY 0.00460 -0.00614 -0.00379 -0.00299 0.00042 40 1PZ 0.00229 -0.00314 0.00228 0.01729 0.00507 41 14 H 1S 0.00169 0.01087 -0.01187 -0.03074 -0.00736 42 15 H 1S -0.00329 -0.00304 0.02366 0.05577 0.01315 43 16 C 1S -0.00054 -0.01829 0.03382 0.10804 0.02576 44 1PX 0.00232 0.06864 -0.12700 -0.31929 -0.08473 45 1PY 0.00181 0.02519 -0.05509 -0.12910 -0.01733 46 1PZ 0.00082 0.04117 -0.08328 -0.22647 -0.05581 47 17 H 1S 0.00282 0.00322 -0.00823 -0.02035 -0.00060 48 18 C 1S 0.00092 0.00385 -0.00773 -0.00276 -0.00694 49 1PX -0.00112 0.01358 0.00032 -0.03342 0.01380 50 1PY 0.00010 0.00369 -0.00409 -0.00940 -0.00035 51 1PZ -0.00031 0.02100 -0.00117 -0.04241 0.00715 52 19 H 1S -0.00040 -0.00629 0.00571 0.02236 0.00164 53 20 C 1S 0.00091 0.00221 -0.00604 -0.01062 -0.00057 54 1PX -0.00253 -0.04645 0.05034 0.16386 0.03079 55 1PY 0.00042 0.00624 -0.00699 -0.01735 -0.00519 56 1PZ -0.00151 -0.04194 0.04324 0.14223 0.02962 57 21 H 1S -0.00018 0.00131 0.00213 0.00192 -0.00096 58 22 C 1S 0.00064 0.00899 -0.00759 -0.02509 -0.00022 59 1PX -0.00167 -0.02980 0.01775 0.04302 -0.01556 60 1PY 0.00154 0.01130 -0.01147 -0.01273 0.00943 61 1PZ -0.00104 -0.02210 0.01280 0.03258 -0.01181 62 23 H 1S -0.00188 0.00130 0.00746 -0.01199 -0.01438 16 17 18 19 20 16 1PZ 1.02346 17 5 H 1S -0.57049 0.82938 18 6 C 1S 0.03979 -0.04828 1.24874 19 1PX 0.25221 0.00121 0.04950 0.97888 20 1PY -0.07764 -0.06410 -0.05442 -0.04135 0.95410 21 1PZ 0.36282 -0.00810 -0.03230 0.05223 0.02268 22 7 H 1S -0.00811 -0.01409 0.57509 0.26386 -0.45583 23 8 C 1S -0.02121 0.05880 0.28280 -0.39852 -0.17930 24 1PX 0.01942 0.05124 0.30482 -0.24033 -0.19293 25 1PY -0.01082 0.01736 0.09026 -0.13473 0.03495 26 1PZ 0.03168 -0.02575 -0.21970 0.36599 0.13236 27 9 O 1S 0.00004 -0.00053 0.00774 -0.00540 0.00750 28 1PX -0.04332 -0.02714 -0.09691 0.07762 0.05858 29 1PY -0.00214 -0.00334 -0.01388 0.03394 0.01577 30 1PZ -0.05576 0.01515 0.07599 -0.10157 -0.04309 31 10 C 1S -0.02020 0.00183 -0.00561 -0.00255 0.00397 32 1PX -0.00367 0.00256 0.01143 0.00838 -0.00839 33 1PY -0.00481 0.00295 0.00379 0.00299 0.00042 34 1PZ 0.02597 -0.00006 0.00227 0.01728 -0.00507 35 11 H 1S 0.00896 -0.00436 -0.01187 -0.03075 0.00736 36 12 H 1S 0.00300 0.00801 0.02366 0.05576 -0.01316 37 13 C 1S -0.01016 0.00423 -0.00907 -0.02404 0.00335 38 1PX 0.01028 0.00078 -0.00300 -0.00300 -0.00226 39 1PY -0.01166 0.00488 0.00305 0.01006 -0.00185 40 1PZ 0.01025 0.00012 0.00943 0.03189 -0.00514 41 14 H 1S -0.02970 0.00835 0.00525 0.00913 0.00060 42 15 H 1S 0.05762 -0.00730 0.00126 0.00405 -0.00286 43 16 C 1S 0.09825 -0.00561 -0.00759 -0.02509 0.00022 44 1PX -0.29038 0.01529 0.01775 0.04303 0.01557 45 1PY -0.10711 0.00918 0.01147 0.01274 0.00943 46 1PZ -0.18340 0.00628 0.01280 0.03258 0.01181 47 17 H 1S -0.01288 0.00287 0.00746 -0.01199 0.01439 48 18 C 1S -0.00487 0.00280 -0.00604 -0.01063 0.00058 49 1PX -0.01080 0.03610 0.05034 0.16387 -0.03082 50 1PY -0.00362 0.00730 0.00699 0.01736 -0.00520 51 1PZ -0.02817 0.02526 0.04323 0.14221 -0.02964 52 19 H 1S 0.02194 0.00724 0.00213 0.00193 0.00095 53 20 C 1S -0.00969 0.00058 -0.00773 -0.00276 0.00694 54 1PX 0.14412 -0.00527 0.00033 -0.03340 -0.01380 55 1PY -0.01918 0.00043 0.00408 0.00940 -0.00035 56 1PZ 0.12415 -0.00664 -0.00116 -0.04239 -0.00714 57 21 H 1S 0.00149 0.00409 0.00571 0.02235 -0.00164 58 22 C 1S -0.02213 0.01166 0.03382 0.10801 -0.02576 59 1PX 0.04166 -0.04419 -0.12696 -0.31919 0.08474 60 1PY -0.01233 0.01858 0.05509 0.12910 -0.01735 61 1PZ 0.02869 -0.02959 -0.08329 -0.22650 0.05584 62 23 H 1S -0.01066 -0.00501 -0.00823 -0.02035 0.00061 21 22 23 24 25 21 1PZ 1.02349 22 7 H 1S -0.57041 0.82938 23 8 C 1S 0.31241 -0.05322 1.23800 24 1PX 0.37037 -0.06151 0.04261 0.81537 25 1PY 0.09761 -0.03685 -0.00242 0.03721 0.83820 26 1PZ -0.06618 0.00771 -0.03536 -0.06546 -0.02856 27 9 O 1S 0.00559 -0.00217 0.14087 -0.10552 -0.23654 28 1PX -0.11037 0.03081 0.19850 0.40225 -0.39504 29 1PY -0.02120 0.00481 0.52003 -0.38107 -0.47486 30 1PZ 0.02956 0.02310 -0.14576 0.34365 0.28347 31 10 C 1S -0.01016 0.00423 -0.00664 -0.00234 -0.00038 32 1PX 0.01029 0.00078 -0.00466 -0.00733 -0.00292 33 1PY 0.01166 -0.00488 0.00027 -0.00042 0.00185 34 1PZ 0.01025 0.00013 0.00095 0.00205 0.00048 35 11 H 1S -0.02971 0.00836 0.02481 0.02010 0.00144 36 12 H 1S 0.05762 -0.00729 0.00285 0.00871 -0.00043 37 13 C 1S -0.02020 0.00183 0.00107 -0.00320 0.00219 38 1PX -0.00366 0.00256 0.00107 0.00331 -0.00304 39 1PY 0.00482 -0.00295 0.00120 0.00146 -0.00020 40 1PZ 0.02598 -0.00006 -0.00188 0.00136 -0.00182 41 14 H 1S 0.00896 -0.00436 -0.00007 -0.00122 0.00170 42 15 H 1S 0.00300 0.00801 0.00416 0.00391 0.00027 43 16 C 1S -0.02214 0.01166 0.00532 -0.00065 0.00214 44 1PX 0.04167 -0.04419 -0.02153 -0.00370 -0.00645 45 1PY 0.01234 -0.01858 -0.00988 -0.00324 -0.00225 46 1PZ 0.02869 -0.02957 -0.01555 -0.00373 -0.00450 47 17 H 1S -0.01066 -0.00501 -0.00284 -0.00268 0.00002 48 18 C 1S -0.00970 0.00058 0.00090 -0.00058 0.00017 49 1PX 0.14417 -0.00527 -0.01543 0.01124 -0.00765 50 1PY 0.01919 -0.00043 -0.00316 0.00112 -0.00094 51 1PZ 0.12416 -0.00664 -0.01463 0.00951 -0.00735 52 19 H 1S 0.00149 0.00409 0.00144 0.00068 0.00049 53 20 C 1S -0.00487 0.00280 0.00704 0.00186 0.00253 54 1PX -0.01080 0.03608 0.01144 0.01911 0.00217 55 1PY 0.00362 -0.00730 -0.00464 -0.00185 -0.00213 56 1PZ -0.02817 0.02525 0.01674 0.01257 0.00457 57 21 H 1S 0.02194 0.00724 -0.00025 0.00441 -0.00025 58 22 C 1S 0.09825 -0.00560 -0.00572 0.00519 -0.00362 59 1PX -0.29037 0.01528 0.00836 -0.03972 0.01245 60 1PY 0.10714 -0.00917 -0.00127 0.01319 -0.00003 61 1PZ -0.18347 0.00628 0.00449 -0.01815 0.00427 62 23 H 1S -0.01288 0.00287 0.00088 -0.00200 -0.00478 26 27 28 29 30 26 1PZ 0.78573 27 9 O 1S 0.07599 1.91063 28 1PX 0.34432 -0.10369 1.58631 29 1PY 0.27469 -0.24614 -0.24914 1.25768 30 1PZ 0.60587 0.07602 -0.14363 0.18492 1.50863 31 10 C 1S 0.00572 -0.00233 -0.01153 -0.00600 -0.01671 32 1PX -0.01122 0.00432 0.01949 0.01195 0.01975 33 1PY -0.00072 0.00171 0.00656 0.00460 0.00614 34 1PZ -0.00709 -0.00091 -0.00785 -0.00228 -0.00314 35 11 H 1S 0.03117 0.00158 0.00566 -0.00169 0.01087 36 12 H 1S 0.00324 0.00068 -0.00368 0.00330 -0.00305 37 13 C 1S -0.00438 0.00035 0.00619 -0.00066 0.00684 38 1PX -0.00274 -0.00009 -0.00113 0.00253 0.00228 39 1PY 0.00041 -0.00052 -0.00293 -0.00254 -0.00219 40 1PZ 0.00276 -0.00020 -0.00506 -0.00055 -0.00726 41 14 H 1S 0.00717 0.00022 0.00052 0.00092 -0.00354 42 15 H 1S -0.00448 -0.00036 -0.00359 -0.00048 0.00170 43 16 C 1S -0.01093 -0.00008 0.00234 -0.00064 0.00899 44 1PX 0.03662 0.00003 -0.00471 0.00167 -0.02981 45 1PY 0.01460 0.00030 -0.00013 0.00154 -0.01130 46 1PZ 0.02461 -0.00015 -0.00399 0.00104 -0.02210 47 17 H 1S 0.00182 0.00039 0.00375 0.00188 0.00130 48 18 C 1S -0.00241 -0.00023 0.00047 -0.00091 0.00221 49 1PX 0.03587 -0.00027 -0.02911 0.00253 -0.04647 50 1PY 0.00631 0.00025 -0.00222 0.00042 -0.00624 51 1PZ 0.03322 -0.00037 -0.02598 0.00151 -0.04195 52 19 H 1S -0.00220 0.00012 0.00052 0.00018 0.00131 53 20 C 1S -0.00709 0.00013 0.00339 -0.00092 0.00385 54 1PX -0.00554 0.00020 -0.00509 0.00112 0.01357 55 1PY 0.00491 -0.00016 -0.00200 0.00010 -0.00369 56 1PZ -0.01842 0.00044 0.00448 0.00031 0.02100 57 21 H 1S 0.00520 0.00017 -0.00525 0.00040 -0.00629 58 22 C 1S 0.01231 -0.00129 -0.01964 0.00054 -0.01829 59 1PX -0.05637 0.00092 0.05479 -0.00233 0.06864 60 1PY 0.01704 0.00189 -0.01429 0.00182 -0.02519 61 1PZ -0.02622 0.00066 0.03470 -0.00083 0.04119 62 23 H 1S -0.00065 0.00097 0.00885 -0.00282 0.00322 31 32 33 34 35 31 10 C 1S 1.21365 32 1PX -0.01843 1.03863 33 1PY -0.01613 0.01229 0.94817 34 1PZ 0.04706 0.02369 -0.02862 0.95107 35 11 H 1S 0.49300 -0.77114 -0.27895 0.20778 0.89251 36 12 H 1S 0.48801 0.56386 -0.25734 0.57262 -0.04682 37 13 C 1S 0.20402 0.00538 0.43518 -0.02100 -0.02782 38 1PX 0.00519 0.09871 0.00364 -0.00220 0.00221 39 1PY -0.43519 -0.00399 -0.73263 0.02047 0.04884 40 1PZ -0.02094 -0.00221 -0.02035 0.10237 0.01070 41 14 H 1S -0.02782 0.00218 -0.04884 0.01071 -0.04486 42 15 H 1S -0.02433 -0.00735 -0.04402 0.00174 0.05735 43 16 C 1S -0.00419 -0.00302 -0.02354 -0.00271 0.02787 44 1PX -0.00004 0.01089 0.00570 0.01779 -0.02497 45 1PY 0.00878 -0.00052 0.01911 0.02192 -0.02271 46 1PZ -0.01853 0.00540 -0.04865 0.02053 0.02501 47 17 H 1S 0.03839 0.00223 0.07523 -0.00262 -0.01791 48 18 C 1S -0.02055 -0.00323 -0.00992 0.01780 0.00239 49 1PX 0.00075 -0.01596 0.04551 0.02233 0.00417 50 1PY 0.00823 0.00002 -0.00659 -0.01918 -0.00045 51 1PZ -0.01696 -0.01638 0.02085 0.02873 0.00438 52 19 H 1S 0.00599 -0.00055 0.00275 -0.00613 0.01156 53 20 C 1S -0.01146 -0.01602 0.00966 0.02704 0.04321 54 1PX 0.01993 0.00045 -0.01157 -0.06711 -0.01013 55 1PY 0.00960 0.01792 -0.00273 -0.02293 -0.03520 56 1PZ -0.01799 -0.01722 0.02164 0.00146 0.06483 57 21 H 1S 0.04083 0.01931 -0.02507 -0.07423 -0.02240 58 22 C 1S 0.22863 0.12038 -0.16832 -0.43282 -0.03107 59 1PX -0.12812 0.08710 0.05485 0.24608 -0.00040 60 1PY 0.18955 0.07346 -0.01058 -0.31796 -0.02282 61 1PZ 0.35173 0.20815 -0.27500 -0.49040 -0.04233 62 23 H 1S -0.04285 -0.01842 0.02460 0.06989 -0.01211 36 37 38 39 40 36 12 H 1S 0.89710 37 13 C 1S -0.02433 1.21365 38 1PX -0.00733 -0.01842 1.03863 39 1PY 0.04402 0.01615 -0.01232 0.94819 40 1PZ 0.00174 0.04706 0.02368 0.02861 0.95105 41 14 H 1S 0.05732 0.49300 -0.77099 0.27929 0.20791 42 15 H 1S -0.05775 0.48801 0.56409 0.25720 0.57246 43 16 C 1S 0.01650 0.22863 0.12035 0.16821 -0.43288 44 1PX 0.02832 -0.12812 0.08714 -0.05480 0.24610 45 1PY 0.00058 -0.18943 -0.07339 -0.01042 0.31779 46 1PZ 0.06479 0.35180 0.20814 0.27486 -0.49059 47 17 H 1S -0.01075 -0.04285 -0.01841 -0.02458 0.06990 48 18 C 1S 0.00595 -0.01147 -0.01602 -0.00965 0.02704 49 1PX -0.00058 0.01993 0.00045 0.01156 -0.06711 50 1PY -0.00380 -0.00961 -0.01792 -0.00272 0.02295 51 1PZ 0.00545 -0.01799 -0.01721 -0.02163 0.00146 52 19 H 1S -0.00045 0.04083 0.01930 0.02505 -0.07424 53 20 C 1S 0.00141 -0.02055 -0.00322 0.00992 0.01780 54 1PX -0.07639 0.00075 -0.01597 -0.04549 0.02235 55 1PY 0.00605 -0.00823 -0.00002 -0.00659 0.01919 56 1PZ -0.06378 -0.01696 -0.01638 -0.02083 0.02873 57 21 H 1S -0.00612 0.00599 -0.00056 -0.00275 -0.00613 58 22 C 1S -0.02585 -0.00419 -0.00302 0.02354 -0.00272 59 1PX 0.05340 -0.00005 0.01089 -0.00571 0.01778 60 1PY -0.03361 -0.00879 0.00053 0.01913 -0.02192 61 1PZ -0.01278 -0.01853 0.00541 0.04864 0.02053 62 23 H 1S 0.00196 0.03839 0.00220 -0.07524 -0.00260 41 42 43 44 45 41 14 H 1S 0.89251 42 15 H 1S -0.04682 0.89710 43 16 C 1S -0.03107 -0.02585 1.24748 44 1PX -0.00039 0.05340 -0.02932 0.90299 45 1PY 0.02281 0.03360 0.05326 -0.01240 0.99782 46 1PZ -0.04233 -0.01280 0.00375 -0.01907 -0.01896 47 17 H 1S -0.01212 0.00197 0.55079 -0.10335 0.79153 48 18 C 1S 0.04321 0.00141 0.28067 0.34021 -0.22300 49 1PX -0.01014 -0.07638 -0.35236 0.08990 0.33692 50 1PY 0.03522 -0.00606 0.21661 0.30691 -0.03159 51 1PZ 0.06481 -0.06378 0.24818 0.60230 -0.11645 52 19 H 1S -0.02241 -0.00611 -0.04791 -0.04693 0.03699 53 20 C 1S 0.00240 0.00595 -0.01115 -0.02562 0.01403 54 1PX 0.00418 -0.00058 -0.01176 0.01852 0.02897 55 1PY 0.00046 0.00380 -0.02927 -0.04630 0.01812 56 1PZ 0.00439 0.00545 -0.00957 -0.00590 -0.00384 57 21 H 1S 0.01156 -0.00045 0.04210 0.07277 -0.02513 58 22 C 1S 0.02788 0.01649 -0.03517 0.03155 0.03015 59 1PX -0.02497 0.02832 0.03155 -0.20394 -0.06995 60 1PY 0.02273 -0.00058 -0.03015 0.06998 0.03547 61 1PZ 0.02502 0.06477 0.01276 -0.12033 -0.04376 62 23 H 1S -0.01791 -0.01074 0.01468 -0.02258 -0.01398 46 47 48 49 50 46 1PZ 0.93245 47 17 H 1S -0.07482 0.86188 48 18 C 1S -0.25647 -0.04620 1.22226 49 1PX 0.50382 0.06229 0.05505 0.96449 50 1PY -0.16984 -0.02955 0.03916 0.02955 0.94530 51 1PZ 0.08612 -0.02870 -0.02985 0.01899 -0.01206 52 19 H 1S 0.04207 -0.02400 0.56033 0.43179 0.40083 53 20 C 1S 0.01064 0.04826 0.28230 0.02242 -0.47789 54 1PX 0.01116 0.00491 0.02251 0.39660 -0.01592 55 1PY 0.02422 0.07393 0.47790 0.01580 -0.64440 56 1PZ 0.00419 0.00581 0.01939 0.26700 -0.00854 57 21 H 1S -0.02631 -0.02631 -0.04587 -0.00911 0.06931 58 22 C 1S 0.01275 0.01468 -0.01115 -0.01176 0.02927 59 1PX -0.12027 -0.02258 -0.02563 0.01854 0.04630 60 1PY 0.04374 0.01398 -0.01402 -0.02898 0.01811 61 1PZ -0.12781 -0.01073 0.01064 0.01118 -0.02422 62 23 H 1S -0.01072 0.01021 0.04826 0.00491 -0.07393 51 52 53 54 55 51 1PZ 1.01690 52 19 H 1S -0.53306 0.85993 53 20 C 1S 0.01952 -0.04587 1.22225 54 1PX 0.26698 -0.00912 0.05505 0.96450 55 1PY 0.00876 -0.06931 -0.03918 -0.02955 0.94531 56 1PZ 0.37089 -0.00883 -0.02984 0.01902 0.01208 57 21 H 1S -0.00884 -0.02506 0.56033 0.43174 -0.40105 58 22 C 1S -0.00957 0.04210 0.28068 -0.35242 -0.21648 59 1PX -0.00591 0.07278 0.34028 0.08972 -0.30678 60 1PY 0.00384 0.02511 0.22286 -0.33683 -0.03138 61 1PZ 0.00420 -0.02630 -0.25650 0.50395 0.16975 62 23 H 1S 0.00583 -0.02631 -0.04620 0.06229 0.02953 56 57 58 59 60 56 1PZ 1.01690 57 21 H 1S -0.53293 0.85992 58 22 C 1S 0.24823 -0.04791 1.24748 59 1PX 0.60241 -0.04694 -0.02932 0.90299 60 1PY 0.11633 -0.03697 -0.05326 0.01242 0.99782 61 1PZ 0.08613 0.04207 0.00377 -0.01908 0.01895 62 23 H 1S -0.02871 -0.02400 0.55079 -0.10353 -0.79153 61 62 61 1PZ 0.93244 62 23 H 1S -0.07464 0.86188 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.88356 2 1PX 0.00000 1.53768 3 1PY 0.00000 0.00000 1.19062 4 1PZ 0.00000 0.00000 0.00000 1.65268 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.23801 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.81535 7 1PY 0.00000 0.83822 8 1PZ 0.00000 0.00000 0.78573 9 3 O 1S 0.00000 0.00000 0.00000 1.91063 10 1PX 0.00000 0.00000 0.00000 0.00000 1.58643 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.25753 12 1PZ 0.00000 1.50866 13 4 C 1S 0.00000 0.00000 1.24874 14 1PX 0.00000 0.00000 0.00000 0.97889 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95407 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02346 17 5 H 1S 0.00000 0.82938 18 6 C 1S 0.00000 0.00000 1.24874 19 1PX 0.00000 0.00000 0.00000 0.97888 20 1PY 0.00000 0.00000 0.00000 0.00000 0.95410 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.02349 22 7 H 1S 0.00000 0.82938 23 8 C 1S 0.00000 0.00000 1.23800 24 1PX 0.00000 0.00000 0.00000 0.81537 25 1PY 0.00000 0.00000 0.00000 0.00000 0.83820 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.78573 27 9 O 1S 0.00000 1.91063 28 1PX 0.00000 0.00000 1.58631 29 1PY 0.00000 0.00000 0.00000 1.25768 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.50863 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.21365 32 1PX 0.00000 1.03863 33 1PY 0.00000 0.00000 0.94817 34 1PZ 0.00000 0.00000 0.00000 0.95107 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.89251 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.89710 37 13 C 1S 0.00000 1.21365 38 1PX 0.00000 0.00000 1.03863 39 1PY 0.00000 0.00000 0.00000 0.94819 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.95105 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 H 1S 0.89251 42 15 H 1S 0.00000 0.89710 43 16 C 1S 0.00000 0.00000 1.24748 44 1PX 0.00000 0.00000 0.00000 0.90299 45 1PY 0.00000 0.00000 0.00000 0.00000 0.99782 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.93245 47 17 H 1S 0.00000 0.86188 48 18 C 1S 0.00000 0.00000 1.22226 49 1PX 0.00000 0.00000 0.00000 0.96449 50 1PY 0.00000 0.00000 0.00000 0.00000 0.94530 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.01690 52 19 H 1S 0.00000 0.85993 53 20 C 1S 0.00000 0.00000 1.22225 54 1PX 0.00000 0.00000 0.00000 0.96450 55 1PY 0.00000 0.00000 0.00000 0.00000 0.94531 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.01690 57 21 H 1S 0.00000 0.85992 58 22 C 1S 0.00000 0.00000 1.24748 59 1PX 0.00000 0.00000 0.00000 0.90299 60 1PY 0.00000 0.00000 0.00000 0.00000 0.99782 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 1PZ 0.93244 62 23 H 1S 0.00000 0.86188 Gross orbital populations: 1 1 1 O 1S 1.88356 2 1PX 1.53768 3 1PY 1.19062 4 1PZ 1.65268 5 2 C 1S 1.23801 6 1PX 0.81535 7 1PY 0.83822 8 1PZ 0.78573 9 3 O 1S 1.91063 10 1PX 1.58643 11 1PY 1.25753 12 1PZ 1.50866 13 4 C 1S 1.24874 14 1PX 0.97889 15 1PY 0.95407 16 1PZ 1.02346 17 5 H 1S 0.82938 18 6 C 1S 1.24874 19 1PX 0.97888 20 1PY 0.95410 21 1PZ 1.02349 22 7 H 1S 0.82938 23 8 C 1S 1.23800 24 1PX 0.81537 25 1PY 0.83820 26 1PZ 0.78573 27 9 O 1S 1.91063 28 1PX 1.58631 29 1PY 1.25768 30 1PZ 1.50863 31 10 C 1S 1.21365 32 1PX 1.03863 33 1PY 0.94817 34 1PZ 0.95107 35 11 H 1S 0.89251 36 12 H 1S 0.89710 37 13 C 1S 1.21365 38 1PX 1.03863 39 1PY 0.94819 40 1PZ 0.95105 41 14 H 1S 0.89251 42 15 H 1S 0.89710 43 16 C 1S 1.24748 44 1PX 0.90299 45 1PY 0.99782 46 1PZ 0.93245 47 17 H 1S 0.86188 48 18 C 1S 1.22226 49 1PX 0.96449 50 1PY 0.94530 51 1PZ 1.01690 52 19 H 1S 0.85993 53 20 C 1S 1.22225 54 1PX 0.96450 55 1PY 0.94531 56 1PZ 1.01690 57 21 H 1S 0.85992 58 22 C 1S 1.24748 59 1PX 0.90299 60 1PY 0.99782 61 1PZ 0.93244 62 23 H 1S 0.86188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264535 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.677299 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.263253 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205159 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829377 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205205 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829376 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.677290 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263253 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151512 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892507 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897102 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151510 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892507 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897105 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080737 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861883 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148953 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859926 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.148973 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859925 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.080728 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861885 Mulliken charges: 1 1 O -0.264535 2 C 0.322701 3 O -0.263253 4 C -0.205159 5 H 0.170623 6 C -0.205205 7 H 0.170624 8 C 0.322710 9 O -0.263253 10 C -0.151512 11 H 0.107493 12 H 0.102898 13 C -0.151510 14 H 0.107493 15 H 0.102895 16 C -0.080737 17 H 0.138117 18 C -0.148953 19 H 0.140074 20 C -0.148973 21 H 0.140075 22 C -0.080728 23 H 0.138115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264535 2 C 0.322701 3 O -0.263253 4 C -0.034537 6 C -0.034580 8 C 0.322710 9 O -0.263253 10 C 0.058878 13 C 0.058878 16 C 0.057380 18 C -0.008879 20 C -0.008898 22 C 0.057388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2716 Y= -0.0004 Z= -1.7790 Tot= 5.5637 N-N= 4.705591543702D+02 E-N=-8.432697390398D+02 KE=-4.715046889535D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555561 -1.376118 2 O -1.456668 -1.327817 3 O -1.444574 -1.217897 4 O -1.369119 -1.145831 5 O -1.232388 -1.113419 6 O -1.190122 -1.112246 7 O -1.181085 -1.101754 8 O -0.971648 -0.881518 9 O -0.892347 -0.842378 10 O -0.869468 -0.816808 11 O -0.832274 -0.754369 12 O -0.810292 -0.749301 13 O -0.679675 -0.639157 14 O -0.664245 -0.629685 15 O -0.654386 -0.615133 16 O -0.646803 -0.643066 17 O -0.632041 -0.595796 18 O -0.590506 -0.525201 19 O -0.583286 -0.553989 20 O -0.570264 -0.509089 21 O -0.555324 -0.523293 22 O -0.548269 -0.514527 23 O -0.542764 -0.508643 24 O -0.529832 -0.514936 25 O -0.523247 -0.511965 26 O -0.480187 -0.473183 27 O -0.469637 -0.493683 28 O -0.455370 -0.453507 29 O -0.455305 -0.425565 30 O -0.445449 -0.442836 31 O -0.432454 -0.396186 32 O -0.425439 -0.394446 33 O -0.366699 -0.382898 34 O -0.342741 -0.388994 35 V -0.040457 -0.296907 36 V -0.020119 -0.296944 37 V 0.033847 -0.254346 38 V 0.052594 -0.227814 39 V 0.063100 -0.248695 40 V 0.067016 -0.244166 41 V 0.093143 -0.254176 42 V 0.106059 -0.202542 43 V 0.115641 -0.250964 44 V 0.118899 -0.254759 45 V 0.123465 -0.291255 46 V 0.127545 -0.301549 47 V 0.132489 -0.283547 48 V 0.138319 -0.200423 49 V 0.143073 -0.212379 50 V 0.146724 -0.270030 51 V 0.147403 -0.259356 52 V 0.154500 -0.248416 53 V 0.155347 -0.274840 54 V 0.157698 -0.249787 55 V 0.158962 -0.262715 56 V 0.163878 -0.209442 57 V 0.175674 -0.215831 58 V 0.181715 -0.167720 59 V 0.190909 -0.185494 60 V 0.195317 -0.111868 61 V 0.226267 -0.079684 62 V 0.229789 -0.088317 Total kinetic energy from orbitals=-4.715046889535D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RAM1|ZDO|C10H10O3|AM5713|04-Feb-201 6|0||# opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity gfprint in tegral=grid=ultrafine pop=full||Exo_TS_AM1_QST2||0,1|O,-2.4909295466,- 1.2601644467,1.1379122505|C,-2.7732365045,0.0999793265,0.8983819843|O, -3.3915639818,0.6824658123,1.7747879163|C,-2.2177498483,0.4852195644,- 0.4274248158|H,-2.6600817836,1.307671252,-0.9945629528|C,-1.6159158069 ,-0.6675716915,-0.9726204639|H,-1.5101837879,-0.8945510881,-2.03611660 09|C,-1.8003379911,-1.7636907687,0.0169335643|O,-1.4976732938,-2.94535 68304,0.0589623203|C,0.6787349855,-0.3053451192,0.6501953583|H,0.26665 7617,-1.2258958416,1.1463881232|H,1.7813120153,-0.2899555555,0.8789829 35|C,0.0291866155,0.9390762679,1.2386140533|H,-0.7112433295,0.64794538 05,2.0326018051|H,0.8164008524,1.558791085,1.7529131535|C,-0.622960578 7,1.8078297126,0.2191329198|H,-1.2576733899,2.6182475867,0.6132341092| C,-0.0826828098,1.8926468301,-1.063510405|H,-0.262462178,2.7765300707, -1.692241575|C,0.5135681234,0.7507690227,-1.6034768513|H,0.8087470565, 0.7251368742,-2.6622910095|C,0.5342401818,-0.4084970957,-0.8289427733| H,0.8264662329,-1.3734554681,-1.2743743156||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.0504198|RMSD=4.938e-009|RMSF=4.773e-006|Dipole=1.143812 3,1.2519185,-1.3841436|PG=C01 [X(C10H10O3)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 13:12:44 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" --------------- Exo_TS_AM1_QST2 --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-2.4909295466,-1.2601644467,1.1379122505 C,0,-2.7732365045,0.0999793265,0.8983819843 O,0,-3.3915639818,0.6824658123,1.7747879163 C,0,-2.2177498483,0.4852195644,-0.4274248158 H,0,-2.6600817836,1.307671252,-0.9945629528 C,0,-1.6159158069,-0.6675716915,-0.9726204639 H,0,-1.5101837879,-0.8945510881,-2.0361166009 C,0,-1.8003379911,-1.7636907687,0.0169335643 O,0,-1.4976732938,-2.9453568304,0.0589623203 C,0,0.6787349855,-0.3053451192,0.6501953583 H,0,0.266657617,-1.2258958416,1.1463881232 H,0,1.7813120153,-0.2899555555,0.878982935 C,0,0.0291866155,0.9390762679,1.2386140533 H,0,-0.7112433295,0.6479453805,2.0326018051 H,0,0.8164008524,1.558791085,1.7529131535 C,0,-0.6229605787,1.8078297126,0.2191329198 H,0,-1.2576733899,2.6182475867,0.6132341092 C,0,-0.0826828098,1.8926468301,-1.063510405 H,0,-0.262462178,2.7765300707,-1.692241575 C,0,0.5135681234,0.7507690227,-1.6034768513 H,0,0.8087470565,0.7251368742,-2.6622910095 C,0,0.5342401818,-0.4084970957,-0.8289427733 H,0,0.8264662329,-1.3734554681,-1.2743743156 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4882 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0926 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4101 calculate D2E/DX2 analytically ! ! R7 R(4,16) 2.1704 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4882 calculate D2E/DX2 analytically ! ! R10 R(6,22) 2.1705 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.2205 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.4161 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.124 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.1262 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.5221 calculate D2E/DX2 analytically ! ! R16 R(10,22) 1.4898 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1262 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.4898 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1022 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.3944 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0995 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.3968 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.0995 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.3944 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.1022 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 107.9177 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 116.0992 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 109.0507 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 134.8499 calculate D2E/DX2 analytically ! ! A5 A(2,4,5) 120.4102 calculate D2E/DX2 analytically ! ! A6 A(2,4,6) 106.9854 calculate D2E/DX2 analytically ! ! A7 A(2,4,16) 99.5916 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 125.9797 calculate D2E/DX2 analytically ! ! A9 A(5,4,16) 89.6214 calculate D2E/DX2 analytically ! ! A10 A(6,4,16) 107.4429 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 125.979 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 106.9876 calculate D2E/DX2 analytically ! ! A13 A(4,6,22) 107.4355 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 120.4122 calculate D2E/DX2 analytically ! ! A15 A(7,6,22) 89.6198 calculate D2E/DX2 analytically ! ! A16 A(8,6,22) 99.5939 calculate D2E/DX2 analytically ! ! A17 A(1,8,6) 109.05 calculate D2E/DX2 analytically ! ! A18 A(1,8,9) 116.0996 calculate D2E/DX2 analytically ! ! A19 A(1,8,11) 88.1586 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 134.8502 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 92.3426 calculate D2E/DX2 analytically ! ! A22 A(9,8,11) 89.2698 calculate D2E/DX2 analytically ! ! A23 A(11,10,12) 106.2864 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 110.0275 calculate D2E/DX2 analytically ! ! A25 A(11,10,22) 110.2448 calculate D2E/DX2 analytically ! ! A26 A(12,10,13) 109.1535 calculate D2E/DX2 analytically ! ! A27 A(12,10,22) 107.3144 calculate D2E/DX2 analytically ! ! A28 A(13,10,22) 113.5189 calculate D2E/DX2 analytically ! ! A29 A(8,11,10) 106.8325 calculate D2E/DX2 analytically ! ! A30 A(10,13,14) 110.0253 calculate D2E/DX2 analytically ! ! A31 A(10,13,15) 109.1561 calculate D2E/DX2 analytically ! ! A32 A(10,13,16) 113.5176 calculate D2E/DX2 analytically ! ! A33 A(14,13,15) 106.2845 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 110.2475 calculate D2E/DX2 analytically ! ! A35 A(15,13,16) 107.3146 calculate D2E/DX2 analytically ! ! A36 A(4,16,13) 99.7967 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 97.5527 calculate D2E/DX2 analytically ! ! A38 A(4,16,18) 92.7369 calculate D2E/DX2 analytically ! ! A39 A(13,16,17) 115.8588 calculate D2E/DX2 analytically ! ! A40 A(13,16,18) 119.6928 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 120.4835 calculate D2E/DX2 analytically ! ! A42 A(16,18,19) 120.7681 calculate D2E/DX2 analytically ! ! A43 A(16,18,20) 118.1175 calculate D2E/DX2 analytically ! ! A44 A(19,18,20) 120.3937 calculate D2E/DX2 analytically ! ! A45 A(18,20,21) 120.394 calculate D2E/DX2 analytically ! ! A46 A(18,20,22) 118.1168 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 120.7682 calculate D2E/DX2 analytically ! ! A48 A(6,22,10) 99.7921 calculate D2E/DX2 analytically ! ! A49 A(6,22,20) 92.7387 calculate D2E/DX2 analytically ! ! A50 A(6,22,23) 97.5499 calculate D2E/DX2 analytically ! ! A51 A(10,22,20) 119.6955 calculate D2E/DX2 analytically ! ! A52 A(10,22,23) 115.8575 calculate D2E/DX2 analytically ! ! A53 A(20,22,23) 120.4842 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 178.9489 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,4) -0.9201 calculate D2E/DX2 analytically ! ! D3 D(2,1,8,6) 0.922 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,9) -178.951 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,11) 92.7652 calculate D2E/DX2 analytically ! ! D6 D(1,2,4,5) 153.6351 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,6) 0.564 calculate D2E/DX2 analytically ! ! D8 D(1,2,4,16) -111.12 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,5) -26.1989 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,6) -179.27 calculate D2E/DX2 analytically ! ! D11 D(3,2,4,16) 69.046 calculate D2E/DX2 analytically ! ! D12 D(2,4,6,7) 151.1518 calculate D2E/DX2 analytically ! ! D13 D(2,4,6,8) 0.0031 calculate D2E/DX2 analytically ! ! D14 D(2,4,6,22) -106.1738 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 0.011 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -151.1378 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,22) 102.6853 calculate D2E/DX2 analytically ! ! D18 D(16,4,6,7) -102.6718 calculate D2E/DX2 analytically ! ! D19 D(16,4,6,8) 106.1795 calculate D2E/DX2 analytically ! ! D20 D(16,4,6,22) 0.0026 calculate D2E/DX2 analytically ! ! D21 D(2,4,16,13) 49.9225 calculate D2E/DX2 analytically ! ! D22 D(2,4,16,17) -68.0713 calculate D2E/DX2 analytically ! ! D23 D(2,4,16,18) 170.6869 calculate D2E/DX2 analytically ! ! D24 D(5,4,16,13) 170.7369 calculate D2E/DX2 analytically ! ! D25 D(5,4,16,17) 52.7431 calculate D2E/DX2 analytically ! ! D26 D(5,4,16,18) -68.4988 calculate D2E/DX2 analytically ! ! D27 D(6,4,16,13) -61.4018 calculate D2E/DX2 analytically ! ! D28 D(6,4,16,17) -179.3956 calculate D2E/DX2 analytically ! ! D29 D(6,4,16,18) 59.3626 calculate D2E/DX2 analytically ! ! D30 D(4,6,8,1) -0.5692 calculate D2E/DX2 analytically ! ! D31 D(4,6,8,9) 179.2699 calculate D2E/DX2 analytically ! ! D32 D(4,6,8,11) -89.4291 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,1) -153.6467 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) 26.1924 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,11) 117.4934 calculate D2E/DX2 analytically ! ! D36 D(22,6,8,1) 111.1084 calculate D2E/DX2 analytically ! ! D37 D(22,6,8,9) -69.0525 calculate D2E/DX2 analytically ! ! D38 D(4,6,22,10) 61.3995 calculate D2E/DX2 analytically ! ! D39 D(4,6,22,20) -59.3673 calculate D2E/DX2 analytically ! ! D40 D(4,6,22,23) 179.3902 calculate D2E/DX2 analytically ! ! D41 D(7,6,22,10) -170.7422 calculate D2E/DX2 analytically ! ! D42 D(7,6,22,20) 68.491 calculate D2E/DX2 analytically ! ! D43 D(7,6,22,23) -52.7516 calculate D2E/DX2 analytically ! ! D44 D(8,6,22,10) -49.9259 calculate D2E/DX2 analytically ! ! D45 D(8,6,22,20) -170.6927 calculate D2E/DX2 analytically ! ! D46 D(8,6,22,23) 68.0648 calculate D2E/DX2 analytically ! ! D47 D(1,8,11,10) -104.9885 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,10) 4.0085 calculate D2E/DX2 analytically ! ! D49 D(9,8,11,10) 138.869 calculate D2E/DX2 analytically ! ! D50 D(12,10,11,8) -158.4297 calculate D2E/DX2 analytically ! ! D51 D(13,10,11,8) 83.5156 calculate D2E/DX2 analytically ! ! D52 D(22,10,11,8) -42.4389 calculate D2E/DX2 analytically ! ! D53 D(11,10,13,14) 0.0138 calculate D2E/DX2 analytically ! ! D54 D(11,10,13,15) 116.2808 calculate D2E/DX2 analytically ! ! D55 D(11,10,13,16) -124.0643 calculate D2E/DX2 analytically ! ! D56 D(12,10,13,14) -116.2552 calculate D2E/DX2 analytically ! ! D57 D(12,10,13,15) 0.0118 calculate D2E/DX2 analytically ! ! D58 D(12,10,13,16) 119.6667 calculate D2E/DX2 analytically ! ! D59 D(22,10,13,14) 124.0911 calculate D2E/DX2 analytically ! ! D60 D(22,10,13,15) -119.6419 calculate D2E/DX2 analytically ! ! D61 D(22,10,13,16) 0.013 calculate D2E/DX2 analytically ! ! D62 D(11,10,22,6) 57.9543 calculate D2E/DX2 analytically ! ! D63 D(11,10,22,20) 156.8272 calculate D2E/DX2 analytically ! ! D64 D(11,10,22,23) -45.4495 calculate D2E/DX2 analytically ! ! D65 D(12,10,22,6) 173.2993 calculate D2E/DX2 analytically ! ! D66 D(12,10,22,20) -87.8278 calculate D2E/DX2 analytically ! ! D67 D(12,10,22,23) 69.8955 calculate D2E/DX2 analytically ! ! D68 D(13,10,22,6) -66.0049 calculate D2E/DX2 analytically ! ! D69 D(13,10,22,20) 32.868 calculate D2E/DX2 analytically ! ! D70 D(13,10,22,23) -169.4087 calculate D2E/DX2 analytically ! ! D71 D(10,13,16,4) 65.9866 calculate D2E/DX2 analytically ! ! D72 D(10,13,16,17) 169.3964 calculate D2E/DX2 analytically ! ! D73 D(10,13,16,18) -32.8862 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,4) -57.9708 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 45.439 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) -156.8436 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,4) -173.315 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -69.9052 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 87.8122 calculate D2E/DX2 analytically ! ! D80 D(4,16,18,19) 101.7626 calculate D2E/DX2 analytically ! ! D81 D(4,16,18,20) -68.549 calculate D2E/DX2 analytically ! ! D82 D(13,16,18,19) -155.3313 calculate D2E/DX2 analytically ! ! D83 D(13,16,18,20) 34.3572 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,19) 1.3442 calculate D2E/DX2 analytically ! ! D85 D(17,16,18,20) -168.9673 calculate D2E/DX2 analytically ! ! D86 D(16,18,20,21) 170.3514 calculate D2E/DX2 analytically ! ! D87 D(16,18,20,22) 0.0043 calculate D2E/DX2 analytically ! ! D88 D(19,18,20,21) 0.0022 calculate D2E/DX2 analytically ! ! D89 D(19,18,20,22) -170.3449 calculate D2E/DX2 analytically ! ! D90 D(18,20,22,6) 68.5455 calculate D2E/DX2 analytically ! ! D91 D(18,20,22,10) -34.3569 calculate D2E/DX2 analytically ! ! D92 D(18,20,22,23) 168.9618 calculate D2E/DX2 analytically ! ! D93 D(21,20,22,6) -101.764 calculate D2E/DX2 analytically ! ! D94 D(21,20,22,10) 155.3336 calculate D2E/DX2 analytically ! ! D95 D(21,20,22,23) -1.3477 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.490930 -1.260164 1.137912 2 6 0 -2.773237 0.099979 0.898382 3 8 0 -3.391564 0.682466 1.774788 4 6 0 -2.217750 0.485220 -0.427425 5 1 0 -2.660082 1.307671 -0.994563 6 6 0 -1.615916 -0.667572 -0.972620 7 1 0 -1.510184 -0.894551 -2.036117 8 6 0 -1.800338 -1.763691 0.016934 9 8 0 -1.497673 -2.945357 0.058962 10 6 0 0.678735 -0.305345 0.650195 11 1 0 0.266658 -1.225896 1.146388 12 1 0 1.781312 -0.289956 0.878983 13 6 0 0.029187 0.939076 1.238614 14 1 0 -0.711243 0.647945 2.032602 15 1 0 0.816401 1.558791 1.752913 16 6 0 -0.622961 1.807830 0.219133 17 1 0 -1.257673 2.618248 0.613234 18 6 0 -0.082683 1.892647 -1.063510 19 1 0 -0.262462 2.776530 -1.692242 20 6 0 0.513568 0.750769 -1.603477 21 1 0 0.808747 0.725137 -2.662291 22 6 0 0.534240 -0.408497 -0.828943 23 1 0 0.826466 -1.373455 -1.274374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409632 0.000000 3 O 2.233957 1.220535 0.000000 4 C 2.360354 1.488200 2.503295 0.000000 5 H 3.342132 2.248236 2.931766 1.092580 0.000000 6 C 2.360331 2.330059 3.538895 1.410096 2.234356 7 H 3.342154 3.345994 4.533163 2.234347 2.693860 8 C 1.409627 2.279638 3.406719 2.330083 3.345975 9 O 2.233957 3.406723 4.437564 3.538918 4.533140 10 C 3.346090 3.484536 4.336797 3.189966 4.056445 11 H 2.757813 3.325719 4.173645 3.402511 4.423623 12 H 4.388667 4.571251 5.339168 4.277861 5.078244 13 C 3.346309 2.945067 3.472012 2.833795 3.514983 14 H 2.758376 2.416307 2.692913 2.889251 3.660183 15 H 4.388983 3.967852 4.298301 3.887480 4.438200 16 C 3.707567 2.828749 3.369224 2.170412 2.423444 17 H 4.103448 2.952950 3.106436 2.560181 2.503871 18 C 4.537194 3.781766 4.524287 2.635141 2.643849 19 H 5.410244 4.492131 5.118269 3.266958 2.897047 20 C 4.537188 4.181616 5.164048 2.985584 3.279172 21 H 5.410252 5.089187 6.110000 3.769863 3.892742 22 C 3.707493 3.765847 4.835447 2.921198 3.629925 23 H 4.103301 4.455305 5.596068 3.665958 4.407125 6 7 8 9 10 6 C 0.000000 7 H 1.092576 0.000000 8 C 1.488189 2.248246 0.000000 9 O 2.503288 2.931777 1.220536 0.000000 10 C 2.833754 3.514940 2.945097 3.472171 0.000000 11 H 2.888945 3.659958 2.416063 2.692936 1.124023 12 H 3.887440 4.438162 3.967775 4.298294 1.126169 13 C 3.190178 4.056564 3.484912 4.337246 1.522082 14 H 3.402995 4.424033 3.326415 4.174392 2.179874 15 H 4.278012 5.078251 4.571634 5.339640 2.170240 16 C 2.921275 3.629900 3.766014 4.835655 2.519074 17 H 3.666044 4.407105 4.455496 5.596294 3.506913 18 C 2.985596 3.279054 4.181687 5.164148 2.889241 19 H 3.769818 3.892544 5.089199 6.110029 3.983819 20 C 2.635218 2.643828 3.781851 4.524394 2.494333 21 H 3.267050 2.897054 4.492197 5.118332 3.471507 22 C 2.170469 2.423466 2.828836 3.369378 1.489755 23 H 2.560187 2.503904 2.952941 3.106491 2.206049 11 12 13 14 15 11 H 0.000000 12 H 1.800463 0.000000 13 C 2.179909 2.170207 0.000000 14 H 2.291931 2.902297 1.124015 0.000000 15 H 2.902511 2.261122 1.126169 1.800434 0.000000 16 C 3.294649 3.258317 1.489755 2.154483 2.118080 17 H 4.169566 4.214700 2.206066 2.489032 2.592894 18 C 3.838098 3.465763 2.494311 3.395627 2.975240 19 H 4.935301 4.493500 3.471485 4.313553 3.809977 20 C 3.395574 2.975380 2.889215 3.838203 3.465539 21 H 4.313517 3.810107 3.983785 4.935418 4.493224 22 C 2.154454 2.118077 2.519092 3.294805 3.258192 23 H 2.489026 2.592807 3.506931 4.169737 4.214575 16 17 18 19 20 16 C 0.000000 17 H 1.102249 0.000000 18 C 1.394370 2.172227 0.000000 19 H 2.172945 2.516092 1.099488 0.000000 20 C 2.393947 3.396849 1.396769 2.171131 0.000000 21 H 3.394792 4.310803 2.171135 2.509322 1.099489 22 C 2.711029 3.801580 2.393926 3.394763 1.394356 23 H 3.801576 4.882663 3.396828 4.310772 2.172221 21 22 23 21 H 0.000000 22 C 2.172935 0.000000 23 H 2.516092 1.102248 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup 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 -2.077330 0.000190 0.273897 2 6 0 -1.424973 1.139913 -0.238475 3 8 0 -1.885645 2.218943 0.097951 4 6 0 -0.291999 0.704978 -1.099835 5 1 0 0.066246 1.346781 -1.908216 6 6 0 -0.292181 -0.705117 -1.099765 7 1 0 0.066056 -1.347079 -1.908019 8 6 0 -1.425291 -1.139725 -0.238440 9 8 0 -1.886232 -2.218622 0.098047 10 6 0 0.965649 -0.760948 1.438917 11 1 0 -0.045256 -1.145655 1.744696 12 1 0 1.692434 -1.130548 2.215728 13 6 0 0.965978 0.761134 1.438813 14 1 0 -0.044694 1.146276 1.744786 15 1 0 1.693071 1.130574 2.215412 16 6 0 1.370839 1.355416 0.134097 17 1 0 1.212093 2.441242 0.030485 18 6 0 2.306764 0.698086 -0.663544 19 1 0 2.915263 1.254210 -1.391094 20 6 0 2.306642 -0.698683 -0.663357 21 1 0 2.915070 -1.255112 -1.390733 22 6 0 1.370546 -1.355613 0.134386 23 1 0 1.211533 -2.441421 0.031010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201008 0.8808394 0.6753957 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 -3.925584202874 0.000358117657 0.517590188251 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.692809368041 2.154122745365 -0.450653151303 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 9 - 12 -3.563352148140 4.193193850921 0.185101248556 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.551798236451 1.332216141192 -2.078387149491 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.125186894769 2.545046981629 -3.606006109346 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 18 - 21 -0.552141158286 -1.332478731830 -2.078255406139 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 22 - 22 0.124828143307 -2.545610961494 -3.605633812750 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -2.693410517365 -2.153768568104 -0.450586396860 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 -3.564462157137 -4.192587217927 0.185281458003 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 1.824811818997 -1.437983255016 2.719159628836 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -0.085521414906 -2.164974144556 3.296997697915 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.198237641506 -2.136425725275 4.187119628195 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 1.825432967745 1.438335187582 2.718963321614 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 41 - 41 -0.084459602625 2.166146872263 3.297167831576 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 42 - 42 3.199440038591 2.136474987814 4.186522791676 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 2.590510453784 2.561365549802 0.253405676572 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 47 - 47 2.290523661270 4.613278749550 0.057607487058 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 48 - 51 4.359152377928 1.319192060117 -1.253915646473 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 52 - 52 5.509048228081 2.370113391905 -2.628785855398 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 53 - 56 4.358921514271 -1.320318940068 -1.253562570862 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 57 - 57 5.508684310705 -2.371818761563 -2.628104232016 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 58 - 61 2.589955775888 -2.561737624798 0.253953678368 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 62 - 62 2.289466393679 -4.613616780939 0.058599509048 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5591543702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Exo_TS_AM1_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198462136E-01 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.81D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45531 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23239 1 1 O 1S 0.48285 -0.29351 0.00002 -0.46086 -0.46410 2 1PX 0.11876 -0.04258 0.00002 -0.08632 0.01291 3 1PY -0.00002 0.00002 0.12223 0.00001 0.00000 4 1PZ -0.08890 0.04143 -0.00001 0.06763 -0.01592 5 2 C 1S 0.37145 -0.16129 0.33440 0.05818 0.08511 6 1PX -0.02023 0.07447 -0.07367 -0.03919 0.16341 7 1PY -0.06833 -0.00105 0.17589 0.29554 0.00662 8 1PZ 0.02465 -0.03760 0.05564 0.02952 -0.13811 9 3 O 1S 0.22134 -0.18455 0.54546 0.50952 -0.06029 10 1PX 0.03586 -0.01473 0.06991 0.05915 0.02655 11 1PY -0.09494 0.06417 -0.15916 -0.09968 0.01851 12 1PZ -0.02352 0.01542 -0.05010 -0.04227 -0.02491 13 4 C 1S 0.27311 0.05626 0.06788 -0.09399 0.48719 14 1PX -0.05310 0.06863 -0.03168 0.02324 -0.03967 15 1PY -0.05239 -0.01356 0.04505 0.05796 -0.11730 16 1PZ 0.06038 0.00236 0.02502 -0.00878 -0.00356 17 5 H 1S 0.07163 0.03081 0.02592 -0.01434 0.15379 18 6 C 1S 0.27311 0.05624 -0.06789 -0.09399 0.48719 19 1PX -0.05309 0.06864 0.03168 0.02323 -0.03963 20 1PY 0.05241 0.01356 0.04503 -0.05797 0.11731 21 1PZ 0.06038 0.00235 -0.02502 -0.00878 -0.00357 22 7 H 1S 0.07163 0.03081 -0.02593 -0.01434 0.15379 23 8 C 1S 0.37145 -0.16136 -0.33437 0.05819 0.08511 24 1PX -0.02021 0.07448 0.07370 -0.03927 0.16341 25 1PY 0.06834 0.00106 0.17586 -0.29554 -0.00667 26 1PZ 0.02465 -0.03761 -0.05565 0.02954 -0.13811 27 9 O 1S 0.22133 -0.18465 -0.54541 0.50954 -0.06029 28 1PX 0.03588 -0.01476 -0.06995 0.05918 0.02654 29 1PY 0.09493 -0.06419 -0.15913 0.09967 -0.01852 30 1PZ -0.02353 0.01543 0.05010 -0.04228 -0.02491 31 10 C 1S 0.14551 0.29657 -0.01740 0.04392 -0.18402 32 1PX -0.00084 0.03296 0.00403 0.00630 -0.02036 33 1PY 0.01974 0.04302 0.00900 0.00424 -0.03332 34 1PZ -0.03934 -0.07026 0.00615 -0.00608 -0.00337 35 11 H 1S 0.05889 0.07906 -0.01737 0.01415 -0.05508 36 12 H 1S 0.04081 0.09350 -0.00489 0.01565 -0.07084 37 13 C 1S 0.14551 0.29658 0.01735 0.04393 -0.18403 38 1PX -0.00085 0.03293 -0.00404 0.00629 -0.02034 39 1PY -0.01974 -0.04304 0.00901 -0.00424 0.03333 40 1PZ -0.03933 -0.07026 -0.00614 -0.00608 -0.00337 41 14 H 1S 0.05888 0.07906 0.01736 0.01416 -0.05509 42 15 H 1S 0.04081 0.09350 0.00487 0.01565 -0.07084 43 16 C 1S 0.15881 0.32832 0.02934 0.04129 -0.06108 44 1PX -0.00920 0.03551 -0.00917 0.00893 -0.03843 45 1PY -0.04355 -0.09160 0.00106 -0.00709 0.01829 46 1PZ -0.00188 0.00636 -0.00085 0.00639 -0.06213 47 17 H 1S 0.04654 0.08600 0.01500 0.01391 -0.00850 48 18 C 1S 0.13695 0.34565 0.00922 0.04426 -0.05562 49 1PX -0.03831 -0.06829 -0.00476 -0.00450 -0.01089 50 1PY -0.02055 -0.05535 0.00571 -0.00646 0.01007 51 1PZ 0.02402 0.05970 0.00218 0.00924 -0.03138 52 19 H 1S 0.03400 0.08967 0.00313 0.01203 -0.01245 53 20 C 1S 0.13695 0.34565 -0.00929 0.04426 -0.05562 54 1PX -0.03831 -0.06829 0.00478 -0.00450 -0.01089 55 1PY 0.02056 0.05538 0.00570 0.00646 -0.01008 56 1PZ 0.02401 0.05968 -0.00220 0.00923 -0.03138 57 21 H 1S 0.03400 0.08966 -0.00314 0.01202 -0.01245 58 22 C 1S 0.15882 0.32832 -0.02940 0.04129 -0.06108 59 1PX -0.00919 0.03553 0.00916 0.00893 -0.03843 60 1PY 0.04355 0.09159 0.00104 0.00709 -0.01829 61 1PZ -0.00189 0.00634 0.00085 0.00639 -0.06212 62 23 H 1S 0.04654 0.08599 -0.01502 0.01391 -0.00850 6 7 8 9 10 O O O O O Eigenvalues -- -1.19012 -1.18109 -0.97165 -0.89235 -0.86947 1 1 O 1S 0.11731 0.00002 -0.00001 -0.00001 0.08631 2 1PX -0.01335 0.00000 -0.00003 0.00001 -0.04392 3 1PY 0.00000 0.00519 -0.25584 0.06206 -0.00002 4 1PZ -0.00344 0.00000 0.00000 -0.00001 0.04036 5 2 C 1S -0.02013 0.03624 -0.37413 0.02214 -0.06236 6 1PX -0.04999 0.05220 -0.09594 -0.01763 -0.00991 7 1PY 0.00344 -0.02189 0.11168 -0.01951 0.02102 8 1PZ 0.01775 -0.01861 0.07701 0.04022 0.02790 9 3 O 1S 0.03390 -0.07896 0.30166 -0.02810 0.02535 10 1PX -0.01027 0.01048 -0.05656 0.00145 -0.00472 11 1PY -0.00549 0.00665 0.09874 -0.02097 0.01804 12 1PZ -0.00044 0.00003 0.04470 0.01647 0.01186 13 4 C 1S -0.06296 0.10676 -0.32418 -0.06515 -0.00557 14 1PX 0.03006 0.02440 0.09614 -0.01929 0.08780 15 1PY 0.01490 0.05912 -0.16923 -0.03751 0.03619 16 1PZ -0.02240 0.02559 -0.04771 0.02035 0.00678 17 5 H 1S -0.00316 0.05878 -0.14622 -0.05727 0.02581 18 6 C 1S -0.06294 -0.10676 0.32418 0.06517 -0.00557 19 1PX 0.03006 -0.02438 -0.09619 0.01926 0.08779 20 1PY -0.01492 0.05911 -0.16921 -0.03751 -0.03620 21 1PZ -0.02240 -0.02561 0.04772 -0.02035 0.00678 22 7 H 1S -0.00314 -0.05877 0.14622 0.05727 0.02581 23 8 C 1S -0.02013 -0.03624 0.37413 -0.02211 -0.06233 24 1PX -0.04998 -0.05222 0.09598 0.01763 -0.00993 25 1PY -0.00342 -0.02187 0.11166 -0.01951 -0.02100 26 1PZ 0.01774 0.01861 -0.07702 -0.04024 0.02791 27 9 O 1S 0.03388 0.07896 -0.30167 0.02809 0.02533 28 1PX -0.01027 -0.01048 0.05659 -0.00145 -0.00473 29 1PY 0.00549 0.00665 0.09872 -0.02097 -0.01802 30 1PZ -0.00044 -0.00003 -0.04470 -0.01648 0.01186 31 10 C 1S -0.41532 -0.24682 -0.05585 -0.37843 -0.17222 32 1PX 0.02436 -0.02880 -0.02448 0.01387 0.04441 33 1PY -0.07960 0.12407 0.02774 0.17816 -0.15657 34 1PZ -0.02797 0.08476 0.00863 -0.01157 -0.17742 35 11 H 1S -0.15776 -0.09054 -0.00597 -0.19074 -0.08908 36 12 H 1S -0.14610 -0.09325 -0.03096 -0.17953 -0.09282 37 13 C 1S -0.41536 0.24673 0.05586 0.37847 -0.17215 38 1PX 0.02439 0.02883 0.02449 -0.01380 0.04445 39 1PY 0.07957 0.12406 0.02774 0.17813 0.15656 40 1PZ -0.02797 -0.08480 -0.00863 0.01158 -0.17745 41 14 H 1S -0.15778 0.09051 0.00598 0.19075 -0.08906 42 15 H 1S -0.14611 0.09321 0.03096 0.17955 -0.09278 43 16 C 1S 0.02145 0.48297 0.08468 -0.03550 0.39326 44 1PX 0.11634 0.02883 0.06297 -0.15134 -0.02178 45 1PY -0.01739 -0.00501 -0.00398 0.00424 0.10851 46 1PZ -0.16419 0.00801 0.02511 0.26031 -0.01714 47 17 H 1S -0.00032 0.18257 0.02194 -0.01379 0.22346 48 18 C 1S 0.42655 0.24618 0.07556 -0.29950 -0.21359 49 1PX 0.00276 -0.07648 -0.00466 0.02636 -0.16768 50 1PY -0.09927 0.14729 0.04463 -0.17323 0.22324 51 1PZ -0.02614 0.06418 0.02302 0.01145 0.13322 52 19 H 1S 0.15061 0.09047 0.03214 -0.16576 -0.12568 53 20 C 1S 0.42660 -0.24609 -0.07555 0.29953 -0.21352 54 1PX 0.00276 0.07652 0.00468 -0.02636 -0.16773 55 1PY 0.09923 0.14728 0.04463 -0.17320 -0.22321 56 1PZ -0.02615 -0.06422 -0.02304 -0.01142 0.13327 57 21 H 1S 0.15063 -0.09044 -0.03213 0.16578 -0.12565 58 22 C 1S 0.02156 -0.48297 -0.08469 0.03542 0.39326 59 1PX 0.11636 -0.02880 -0.06296 0.15138 -0.02177 60 1PY 0.01733 -0.00500 -0.00397 0.00417 -0.10851 61 1PZ -0.16419 -0.00804 -0.02510 -0.26029 -0.01717 62 23 H 1S -0.00028 -0.18257 -0.02195 0.01375 0.22346 11 12 13 14 15 O O O O O Eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 1 1 O 1S 0.00000 -0.29165 0.13765 -0.04873 0.05291 2 1PX 0.00007 0.20662 -0.23712 0.27217 0.11915 3 1PY 0.51821 -0.00003 0.00004 -0.00004 0.00002 4 1PZ 0.00000 -0.14985 0.16932 0.11688 0.39564 5 2 C 1S 0.15365 0.34324 0.05026 -0.05794 0.01472 6 1PX -0.25268 0.07864 -0.04705 0.17126 0.14451 7 1PY -0.14916 -0.01659 0.23908 -0.14317 0.11747 8 1PZ 0.19940 -0.04280 0.01545 0.12681 0.26372 9 3 O 1S -0.14434 -0.22788 -0.20246 0.13891 -0.09226 10 1PX -0.07203 0.10502 0.13685 0.01189 0.19255 11 1PY -0.17858 -0.16554 -0.21813 0.18699 -0.12061 12 1PZ 0.05887 -0.06952 -0.10798 0.18568 0.13869 13 4 C 1S -0.26794 -0.20588 0.04219 -0.01657 0.01481 14 1PX -0.00513 -0.21006 0.08815 -0.00077 0.16342 15 1PY -0.15527 0.15964 0.18381 -0.03877 0.00039 16 1PZ 0.03295 0.21432 -0.15869 0.13063 0.11007 17 5 H 1S -0.17785 -0.16344 0.18823 -0.07513 -0.01079 18 6 C 1S 0.26794 -0.20588 0.04218 -0.01655 0.01483 19 1PX 0.00511 -0.21012 0.08811 -0.00076 0.16338 20 1PY -0.15528 -0.15957 -0.18385 0.03878 -0.00043 21 1PZ -0.03293 0.21432 -0.15867 0.13062 0.11004 22 7 H 1S 0.17785 -0.16345 0.18822 -0.07512 -0.01075 23 8 C 1S -0.15365 0.34323 0.05027 -0.05796 0.01474 24 1PX 0.25265 0.07865 -0.04711 0.17130 0.14449 25 1PY -0.14923 0.01657 -0.23907 0.14315 -0.11753 26 1PZ -0.19938 -0.04280 0.01546 0.12681 0.26369 27 9 O 1S 0.14434 -0.22788 -0.20246 0.13892 -0.09228 28 1PX 0.07199 0.10506 0.13691 0.01183 0.19260 29 1PY -0.17860 0.16550 0.21808 -0.18699 0.12058 30 1PZ -0.05886 -0.06952 -0.10799 0.18570 0.13865 31 10 C 1S 0.01831 -0.04347 0.02617 -0.00195 -0.02443 32 1PX -0.01267 -0.00172 -0.07401 -0.17760 -0.16072 33 1PY -0.00935 -0.04864 -0.06251 -0.11572 0.07210 34 1PZ -0.00202 -0.03928 0.13208 0.08098 -0.13767 35 11 H 1S 0.00993 -0.00361 0.09482 0.16066 0.06433 36 12 H 1S 0.00378 -0.02462 0.05604 -0.01098 -0.16340 37 13 C 1S -0.01833 -0.04347 0.02616 -0.00199 -0.02462 38 1PX 0.01267 -0.00170 -0.07400 -0.17754 -0.16071 39 1PY -0.00933 0.04864 0.06255 0.11579 -0.07212 40 1PZ 0.00200 -0.03930 0.13206 0.08093 -0.13782 41 14 H 1S -0.00995 -0.00363 0.09483 0.16062 0.06414 42 15 H 1S -0.00378 -0.02462 0.05601 -0.01103 -0.16356 43 16 C 1S 0.02375 0.07064 -0.00703 0.01990 -0.03476 44 1PX 0.08529 0.02139 -0.04464 -0.08614 -0.11279 45 1PY -0.01224 0.03847 0.18851 0.22579 -0.16961 46 1PZ -0.01105 0.02189 -0.05271 -0.03305 -0.03782 47 17 H 1S -0.00841 0.04935 0.12826 0.16430 -0.11138 48 18 C 1S 0.10225 0.01910 0.01770 0.03327 -0.01504 49 1PX 0.00788 0.02117 0.09285 0.14153 -0.12374 50 1PY 0.05877 0.02626 0.09847 0.10544 -0.15112 51 1PZ 0.01250 0.03325 -0.16477 -0.20086 0.02656 52 19 H 1S 0.05688 0.00926 0.14425 0.18814 -0.11501 53 20 C 1S -0.10227 0.01911 0.01771 0.03334 -0.01478 54 1PX -0.00789 0.02116 0.09283 0.14154 -0.12360 55 1PY 0.05875 -0.02626 -0.09853 -0.10555 0.15102 56 1PZ -0.01250 0.03325 -0.16474 -0.20086 0.02642 57 21 H 1S -0.05689 0.00926 0.14425 0.18821 -0.11476 58 22 C 1S -0.02371 0.07063 -0.00704 0.01982 -0.03502 59 1PX -0.08529 0.02138 -0.04466 -0.08616 -0.11263 60 1PY -0.01223 -0.03846 -0.18851 -0.22574 0.16978 61 1PZ 0.01105 0.02190 -0.05266 -0.03303 -0.03790 62 23 H 1S 0.00843 0.04934 0.12825 0.16424 -0.11161 16 17 18 19 20 O O O O O Eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58329 -0.57026 1 1 O 1S -0.00002 0.00000 -0.20410 0.09075 0.00688 2 1PX -0.00006 -0.00010 0.26326 0.11051 -0.01361 3 1PY 0.17824 -0.28233 -0.00004 -0.00002 0.00001 4 1PZ -0.00021 -0.00010 -0.08444 0.34263 0.13162 5 2 C 1S -0.06623 0.09428 0.03880 0.00229 -0.01226 6 1PX -0.06206 0.05329 -0.20912 0.21914 -0.02444 7 1PY -0.13662 0.28686 -0.05395 0.04269 0.05280 8 1PZ 0.06426 -0.02262 0.23404 0.06417 0.08878 9 3 O 1S 0.09086 -0.19940 -0.07272 0.01592 -0.03949 10 1PX -0.13227 0.25852 -0.15511 0.21108 0.02017 11 1PY 0.08097 -0.23178 -0.31243 0.11127 -0.11399 12 1PZ 0.11018 -0.17736 0.19082 0.05654 0.05899 13 4 C 1S 0.04176 -0.17231 0.01218 0.02397 0.04211 14 1PX 0.07200 -0.04268 0.12574 -0.07655 -0.01588 15 1PY 0.02049 -0.07642 -0.24459 0.06000 -0.19539 16 1PZ -0.02098 0.09721 -0.08966 0.02403 -0.01816 17 5 H 1S 0.05753 -0.17721 -0.01535 0.00619 -0.06242 18 6 C 1S -0.04177 0.17231 0.01218 0.02397 0.04210 19 1PX -0.07215 0.04263 0.12579 -0.07659 -0.01580 20 1PY 0.02048 -0.07644 0.24455 -0.05998 0.19539 21 1PZ 0.02084 -0.09726 -0.08968 0.02405 -0.01818 22 7 H 1S -0.05750 0.17722 -0.01534 0.00617 -0.06242 23 8 C 1S 0.06622 -0.09428 0.03880 0.00229 -0.01227 24 1PX 0.06185 -0.05331 -0.20911 0.21917 -0.02444 25 1PY -0.13655 0.28689 0.05403 -0.04271 -0.05281 26 1PZ -0.06455 0.02247 0.23402 0.06417 0.08884 27 9 O 1S -0.09079 0.19941 -0.07272 0.01594 -0.03951 28 1PX 0.13209 -0.25867 -0.15505 0.21105 0.02024 29 1PY 0.08083 -0.23173 0.31247 -0.11137 0.11402 30 1PZ -0.11037 0.17727 0.19079 0.05658 0.05904 31 10 C 1S 0.18044 0.09888 -0.00337 -0.01615 -0.01556 32 1PX -0.01295 -0.01797 0.05248 0.30675 0.22823 33 1PY -0.05876 -0.03091 0.04018 0.03680 -0.28417 34 1PZ 0.15649 0.08695 0.14774 0.21141 -0.15168 35 11 H 1S 0.13282 0.07740 -0.00783 -0.15931 -0.11497 36 12 H 1S 0.16223 0.08600 0.08968 0.23882 0.09395 37 13 C 1S -0.18041 -0.09887 -0.00339 -0.01617 -0.01557 38 1PX 0.01303 0.01799 0.05248 0.30676 0.22838 39 1PY -0.05880 -0.03092 -0.04018 -0.03690 0.28405 40 1PZ -0.15641 -0.08695 0.14773 0.21137 -0.15177 41 14 H 1S -0.13290 -0.07743 -0.00784 -0.15931 -0.11503 42 15 H 1S -0.16212 -0.08597 0.08966 0.23881 0.09398 43 16 C 1S 0.23346 0.12549 -0.00074 -0.03009 0.01712 44 1PX -0.12179 -0.01679 0.11398 0.20582 -0.09112 45 1PY 0.15038 0.08342 0.02385 0.00103 0.05671 46 1PZ -0.00532 0.02138 -0.11260 -0.05974 0.34108 47 17 H 1S 0.22613 0.11865 0.00531 -0.03007 0.03488 48 18 C 1S -0.23928 -0.09134 -0.00676 0.00475 -0.00343 49 1PX -0.11476 -0.04123 -0.06365 -0.01132 0.24428 50 1PY -0.11647 -0.04007 0.15815 0.13212 -0.21790 51 1PZ 0.08972 0.06000 0.02598 0.13258 -0.03271 52 19 H 1S -0.24038 -0.10414 0.01585 -0.01763 0.03398 53 20 C 1S 0.23929 0.09134 -0.00674 0.00479 -0.00339 54 1PX 0.11482 0.04126 -0.06366 -0.01131 0.24436 55 1PY -0.11662 -0.04011 -0.15814 -0.13210 0.21782 56 1PZ -0.08966 -0.05997 0.02601 0.13259 -0.03282 57 21 H 1S 0.24043 0.10415 0.01587 -0.01758 0.03405 58 22 C 1S -0.23343 -0.12548 -0.00076 -0.03012 0.01708 59 1PX 0.12193 0.01684 0.11399 0.20584 -0.09121 60 1PY 0.15027 0.08338 -0.02388 -0.00106 -0.05663 61 1PZ 0.00533 -0.02137 -0.11258 -0.05968 0.34107 62 23 H 1S -0.22607 -0.11864 0.00528 -0.03011 0.03488 21 22 23 24 25 O O O O O Eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 1 1 O 1S -0.00003 0.00002 0.11310 0.00000 0.01705 2 1PX 0.00008 -0.00006 -0.37235 -0.00001 -0.09734 3 1PY -0.03606 0.06202 0.00003 0.02710 0.00002 4 1PZ -0.00003 0.00000 0.10860 0.00000 -0.02602 5 2 C 1S -0.06084 0.11576 -0.03838 0.02391 -0.00934 6 1PX -0.31916 0.07935 -0.00162 -0.04689 -0.00755 7 1PY 0.10197 -0.16693 0.13798 -0.04329 0.01856 8 1PZ -0.19128 -0.27230 -0.06966 -0.14322 -0.03365 9 3 O 1S -0.06201 0.09390 -0.03961 0.02076 -0.00356 10 1PX -0.28827 -0.09332 0.07730 -0.10080 0.01030 11 1PY -0.18412 0.27780 -0.03722 0.07839 0.01214 12 1PZ -0.33671 -0.22605 -0.13979 -0.17512 -0.03983 13 4 C 1S 0.03820 -0.05931 0.02495 -0.04498 -0.00165 14 1PX 0.07192 -0.21779 -0.05870 -0.07367 -0.01899 15 1PY 0.03915 -0.06577 -0.39639 -0.02230 -0.08316 16 1PZ -0.19499 0.19079 0.22163 0.02660 0.03776 17 5 H 1S 0.16424 -0.23371 -0.30172 -0.06118 -0.06893 18 6 C 1S -0.03822 0.05931 0.02491 0.04498 -0.00166 19 1PX -0.07189 0.21779 -0.05875 0.07367 -0.01899 20 1PY 0.03898 -0.06574 0.39647 -0.02227 0.08318 21 1PZ 0.19486 -0.19067 0.22175 -0.02657 0.03775 22 7 H 1S -0.16408 0.23362 -0.30189 0.06114 -0.06894 23 8 C 1S 0.06085 -0.11577 -0.03830 -0.02392 -0.00934 24 1PX 0.31916 -0.07940 -0.00147 0.04687 -0.00758 25 1PY 0.10197 -0.16694 -0.13787 -0.04331 -0.01856 26 1PZ 0.19131 0.27225 -0.06967 0.14322 -0.03369 27 9 O 1S 0.06204 -0.09391 -0.03955 -0.02076 -0.00355 28 1PX 0.28815 0.09341 0.07743 0.10083 0.01025 29 1PY -0.18418 0.27778 0.03699 0.07838 -0.01215 30 1PZ 0.33678 0.22594 -0.13972 0.17511 -0.03989 31 10 C 1S -0.02630 0.00780 0.00666 0.02063 -0.05327 32 1PX -0.10084 -0.10188 -0.05965 0.08572 -0.12617 33 1PY 0.00783 -0.01032 0.08796 0.02571 -0.31781 34 1PZ -0.00166 0.07992 0.00848 -0.14203 0.28152 35 11 H 1S 0.07811 0.10247 0.01703 -0.07853 0.21076 36 12 H 1S -0.06500 -0.00101 -0.04326 -0.03152 0.14871 37 13 C 1S 0.02630 -0.00780 0.00667 -0.02065 -0.05327 38 1PX 0.10079 0.10184 -0.05967 -0.08571 -0.12600 39 1PY 0.00783 -0.01045 -0.08793 0.02587 0.31789 40 1PZ 0.00164 -0.07988 0.00852 0.14211 0.28144 41 14 H 1S -0.07806 -0.10247 0.01703 0.07858 0.21077 42 15 H 1S 0.06499 0.00102 -0.04323 0.03156 0.14867 43 16 C 1S 0.01568 0.04935 0.01132 -0.04969 -0.00654 44 1PX 0.05438 0.09083 0.05069 -0.09189 0.03348 45 1PY -0.05690 -0.12321 0.00015 0.40800 0.08478 46 1PZ 0.03347 0.07772 -0.06287 -0.02165 -0.09519 47 17 H 1S -0.04501 -0.08695 -0.00332 0.30278 0.06640 48 18 C 1S -0.02071 0.00777 0.00398 -0.01625 0.03876 49 1PX -0.03630 -0.03762 0.01428 0.18364 -0.16616 50 1PY -0.01585 -0.00452 0.18479 0.03081 -0.27293 51 1PZ 0.05539 0.10541 -0.02129 -0.19745 0.15726 52 19 H 1S -0.05990 -0.06954 0.08979 0.18823 -0.24939 53 20 C 1S 0.02071 -0.00777 0.00399 0.01625 0.03876 54 1PX 0.03626 0.03759 0.01425 -0.18369 -0.16605 55 1PY -0.01579 -0.00469 -0.18480 0.03100 0.27299 56 1PZ -0.05536 -0.10541 -0.02123 0.19747 0.15711 57 21 H 1S 0.05984 0.06958 0.08980 -0.18831 -0.24931 58 22 C 1S -0.01569 -0.04935 0.01133 0.04970 -0.00656 59 1PX -0.05441 -0.09079 0.05070 0.09197 0.03341 60 1PY -0.05688 -0.12320 -0.00017 0.40795 -0.08492 61 1PZ -0.03347 -0.07779 -0.06286 0.02155 -0.09518 62 23 H 1S 0.04499 0.08694 -0.00333 -0.30275 0.06648 26 27 28 29 30 O O O O O Eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45531 -0.44545 1 1 O 1S 0.00520 0.00000 -0.00003 0.00173 0.00670 2 1PX 0.11281 -0.00001 -0.00804 0.39265 -0.16618 3 1PY 0.00000 0.03476 0.01557 0.00027 0.00004 4 1PZ 0.22931 -0.00004 -0.01099 0.53676 -0.06652 5 2 C 1S -0.00795 0.01325 0.00229 -0.00182 -0.00547 6 1PX -0.00632 0.04788 -0.01542 -0.06924 0.02948 7 1PY 0.00731 -0.00912 -0.00626 0.00278 0.00609 8 1PZ -0.01261 0.04611 -0.03382 -0.08798 0.03540 9 3 O 1S -0.00119 0.00283 0.00144 -0.00091 -0.00052 10 1PX -0.02392 0.12049 -0.00895 -0.27070 0.06061 11 1PY -0.00299 0.03022 0.03805 -0.01591 -0.03514 12 1PZ -0.02061 0.08920 -0.08439 -0.34376 0.19949 13 4 C 1S 0.00160 0.00911 -0.02477 -0.00910 0.00962 14 1PX -0.20551 -0.03479 0.01790 -0.03412 -0.14168 15 1PY -0.03737 0.01110 -0.01537 -0.03779 -0.03985 16 1PZ -0.23185 -0.04973 0.03370 -0.00337 -0.08907 17 5 H 1S 0.05443 0.03598 -0.03847 -0.03120 -0.00210 18 6 C 1S 0.00160 -0.00912 0.02513 -0.00807 0.00963 19 1PX -0.20545 0.03492 -0.01656 -0.03482 -0.14164 20 1PY 0.03740 0.01104 -0.01689 0.03714 0.03988 21 1PZ -0.23184 0.04986 -0.03359 -0.00475 -0.08903 22 7 H 1S 0.05441 -0.03599 0.03973 -0.02960 -0.00214 23 8 C 1S -0.00797 -0.01324 -0.00222 -0.00191 -0.00547 24 1PX -0.00636 -0.04789 0.01826 -0.06855 0.02946 25 1PY -0.00732 -0.00910 -0.00615 -0.00302 -0.00610 26 1PZ -0.01263 -0.04614 0.03741 -0.08653 0.03538 27 9 O 1S -0.00120 -0.00283 -0.00140 -0.00097 -0.00052 28 1PX -0.02402 -0.12051 0.02007 -0.27012 0.06053 29 1PY 0.00304 0.03023 0.03738 0.01751 0.03518 30 1PZ -0.02066 -0.08929 0.09846 -0.34001 0.19948 31 10 C 1S -0.00240 0.01909 -0.01645 0.00524 0.00483 32 1PX -0.21449 -0.33290 0.27370 0.01981 -0.04662 33 1PY -0.13747 -0.00304 -0.01650 0.14055 0.35721 34 1PZ -0.08179 -0.27875 -0.25082 0.01083 0.01409 35 11 H 1S 0.19222 0.20180 -0.28893 -0.05942 -0.06241 36 12 H 1S -0.13520 -0.35284 -0.00259 -0.01971 -0.12657 37 13 C 1S -0.00242 -0.01908 0.01622 0.00592 0.00482 38 1PX -0.21425 0.33302 -0.27436 0.00852 -0.04654 39 1PY 0.13756 -0.00304 -0.01066 -0.14111 -0.35718 40 1PZ -0.08175 0.27874 0.25016 0.02114 0.01419 41 14 H 1S 0.19206 -0.20180 0.29119 -0.04753 -0.06258 42 15 H 1S -0.13509 0.35295 0.00325 -0.01958 -0.12642 43 16 C 1S -0.00742 -0.02665 -0.00695 0.01624 0.01033 44 1PX 0.24608 0.21529 0.09636 -0.04719 0.06309 45 1PY -0.07180 0.15488 0.00100 0.10881 0.26617 46 1PZ 0.12996 -0.05858 -0.34471 -0.04322 -0.00388 47 17 H 1S -0.11026 0.09982 0.01353 0.11827 0.25512 48 18 C 1S 0.03781 -0.04314 -0.01052 -0.00481 0.01392 49 1PX 0.17209 -0.03530 -0.23899 -0.02925 0.15719 50 1PY 0.17953 0.00095 0.00578 -0.12032 -0.20702 51 1PZ 0.28320 0.10752 0.15248 -0.03300 0.18444 52 19 H 1S 0.02594 -0.11296 -0.22818 -0.05651 -0.12537 53 20 C 1S 0.03781 0.04312 0.01072 -0.00438 0.01392 54 1PX 0.17197 0.03517 0.24012 -0.01940 0.15716 55 1PY -0.17947 0.00086 0.00076 0.12045 0.20704 56 1PZ 0.28326 -0.10770 -0.15084 -0.03925 0.18438 57 21 H 1S 0.02590 0.11301 0.23029 -0.04710 -0.12539 58 22 C 1S -0.00739 0.02663 0.00629 0.01651 0.01034 59 1PX 0.24602 -0.21536 -0.09430 -0.05112 0.06296 60 1PY 0.07184 0.15502 0.00553 -0.10867 -0.26614 61 1PZ 0.12987 0.05842 0.34623 -0.02902 -0.00390 62 23 H 1S -0.11029 -0.09987 -0.01834 0.11762 0.25510 31 32 33 34 35 O O O O V Eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 -0.04046 1 1 O 1S -0.03490 0.00000 -0.00192 0.00000 0.00000 2 1PX 0.36198 0.00002 0.02400 0.00000 0.00002 3 1PY -0.00003 0.35025 0.00001 -0.03179 0.04041 4 1PZ -0.27920 0.00001 -0.10689 -0.00001 0.00001 5 2 C 1S -0.01842 -0.06127 -0.00627 0.01978 -0.04288 6 1PX -0.07646 -0.08433 -0.00753 0.00715 0.15087 7 1PY 0.00733 0.00144 -0.00113 -0.00863 0.02163 8 1PZ 0.06531 0.06575 0.02000 -0.03586 0.25404 9 3 O 1S -0.01728 -0.00262 -0.00078 0.00062 -0.00016 10 1PX 0.41353 0.41853 -0.08088 0.02792 -0.14887 11 1PY 0.16062 0.28519 0.00431 -0.00535 -0.00703 12 1PZ -0.27903 -0.30327 -0.13252 0.09341 -0.22296 13 4 C 1S -0.06524 -0.05219 0.07149 -0.01117 0.09848 14 1PX 0.14095 0.14107 0.38593 -0.19200 0.32379 15 1PY -0.20166 -0.00419 0.10614 0.00448 0.07459 16 1PZ -0.18721 -0.16830 0.29280 -0.20776 0.30014 17 5 H 1S 0.01821 0.13423 0.03277 0.09800 -0.02880 18 6 C 1S -0.06524 0.05220 0.07148 0.01119 -0.09848 19 1PX 0.14099 -0.14110 0.38583 0.19211 -0.32379 20 1PY 0.20161 -0.00416 -0.10620 0.00441 0.07463 21 1PZ -0.18719 0.16833 0.29281 0.20789 -0.30023 22 7 H 1S 0.01818 -0.13425 0.03278 -0.09797 0.02876 23 8 C 1S -0.01841 0.06127 -0.00625 -0.01978 0.04289 24 1PX -0.07645 0.08434 -0.00751 -0.00714 -0.15088 25 1PY -0.00731 0.00142 0.00114 -0.00862 0.02166 26 1PZ 0.06530 -0.06576 0.01998 0.03587 -0.25407 27 9 O 1S -0.01728 0.00262 -0.00078 -0.00062 0.00016 28 1PX 0.41344 -0.41851 -0.08091 -0.02795 0.14889 29 1PY -0.16070 0.28534 -0.00429 -0.00535 -0.00706 30 1PZ -0.27898 0.30329 -0.13249 -0.09345 0.22299 31 10 C 1S 0.00750 -0.00624 -0.02535 0.01866 0.03294 32 1PX -0.01523 0.01397 -0.01989 0.13647 0.00440 33 1PY 0.04356 0.00368 0.02053 0.01918 -0.00911 34 1PZ -0.01853 0.04508 0.06100 0.06019 -0.03989 35 11 H 1S -0.00397 -0.00371 0.01083 -0.13421 -0.02013 36 12 H 1S -0.03165 0.03536 0.00915 0.17911 0.00640 37 13 C 1S 0.00750 0.00624 -0.02534 -0.01866 -0.03295 38 1PX -0.01524 -0.01396 -0.01984 -0.13647 -0.00441 39 1PY -0.04356 0.00371 -0.02052 0.01919 -0.00909 40 1PZ -0.01853 -0.04508 0.06102 -0.06017 0.03991 41 14 H 1S -0.00398 0.00370 0.01078 0.13418 0.02010 42 15 H 1S -0.03165 -0.03533 0.00921 -0.17912 -0.00636 43 16 C 1S 0.00535 0.00150 -0.03212 -0.03741 -0.03230 44 1PX 0.01093 -0.01711 0.02929 0.38878 0.10751 45 1PY 0.04471 -0.02031 0.01584 0.13878 0.04633 46 1PZ 0.01935 0.03185 0.00485 0.25401 0.08646 47 17 H 1S 0.04565 -0.01285 -0.01198 0.04218 -0.01341 48 18 C 1S -0.00575 -0.00136 0.00087 0.01068 0.00489 49 1PX 0.00590 0.00900 0.33895 0.15894 0.23522 50 1PY -0.02998 -0.00470 0.02671 0.04006 0.01305 51 1PZ -0.00236 -0.01488 0.30650 0.23864 0.21279 52 19 H 1S -0.01403 0.01390 0.00285 -0.05712 -0.01325 53 20 C 1S -0.00575 0.00136 0.00087 -0.01069 -0.00490 54 1PX 0.00590 -0.00905 0.33896 -0.15884 -0.23510 55 1PY 0.02998 -0.00471 -0.02671 0.04000 0.01303 56 1PZ -0.00238 0.01482 0.30662 -0.23858 -0.21272 57 21 H 1S -0.01402 -0.01389 0.00281 0.05713 0.01326 58 22 C 1S 0.00536 -0.00150 -0.03212 0.03739 0.03233 59 1PX 0.01090 0.01708 0.02943 -0.38873 -0.10766 60 1PY -0.04471 -0.02029 -0.01589 0.13882 0.04639 61 1PZ 0.01935 -0.03185 0.00492 -0.25407 -0.08659 62 23 H 1S 0.04565 0.01282 -0.01196 -0.04220 0.01340 36 37 38 39 40 V V V V V Eigenvalues -- -0.02012 0.03385 0.05259 0.06310 0.06702 1 1 O 1S -0.00263 -0.00001 -0.01124 0.00003 -0.17684 2 1PX -0.05836 -0.00004 -0.19810 0.00003 -0.36967 3 1PY 0.00001 -0.04881 0.00000 0.04344 0.00005 4 1PZ -0.03410 0.00001 -0.21750 -0.00009 0.29654 5 2 C 1S 0.03430 0.06067 -0.00284 -0.04541 0.40049 6 1PX 0.07838 0.28472 0.30792 -0.16012 -0.04270 7 1PY -0.00546 -0.01836 -0.00665 0.01539 -0.20952 8 1PZ 0.04639 0.30655 0.45071 -0.17310 0.01886 9 3 O 1S -0.00128 -0.00115 -0.00011 0.00170 -0.03549 10 1PX -0.05931 -0.18409 -0.20268 0.09455 -0.02696 11 1PY 0.00713 0.00853 0.00437 -0.01030 0.23320 12 1PZ -0.04922 -0.21165 -0.28508 0.10224 0.02643 13 4 C 1S 0.02275 -0.08400 -0.02761 0.11267 -0.15789 14 1PX 0.15600 -0.10692 -0.12969 0.23899 0.20635 15 1PY 0.02013 -0.04823 -0.03071 0.06716 -0.11205 16 1PZ 0.12307 -0.12362 -0.08261 0.23213 -0.15363 17 5 H 1S 0.05659 0.09691 0.05221 -0.07848 0.03261 18 6 C 1S 0.02270 0.08396 -0.02755 -0.11262 -0.15792 19 1PX 0.15587 0.10691 -0.12965 -0.23904 0.20627 20 1PY -0.02014 -0.04822 0.03070 0.06716 0.11199 21 1PZ 0.12297 0.12362 -0.08255 -0.23217 -0.15369 22 7 H 1S 0.05659 -0.09688 0.05217 0.07844 0.03263 23 8 C 1S 0.03431 -0.06062 -0.00289 0.04529 0.40047 24 1PX 0.07831 -0.28469 0.30788 0.16029 -0.04256 25 1PY 0.00545 -0.01827 0.00657 0.01528 0.20952 26 1PZ 0.04628 -0.30649 0.45070 0.17325 0.01897 27 9 O 1S -0.00128 0.00114 -0.00011 -0.00169 -0.03549 28 1PX -0.05925 0.18406 -0.20266 -0.09463 -0.02707 29 1PY -0.00712 0.00847 -0.00432 -0.01021 -0.23319 30 1PZ -0.04912 0.21161 -0.28507 -0.10235 0.02638 31 10 C 1S 0.03033 -0.01243 -0.01438 -0.00593 -0.01322 32 1PX 0.01865 -0.03857 0.00953 -0.03823 0.02164 33 1PY 0.01571 0.03465 0.00493 0.08320 0.00670 34 1PZ -0.03659 0.05129 -0.01928 0.00905 -0.01650 35 11 H 1S 0.05591 -0.00878 -0.00894 -0.04000 0.01594 36 12 H 1S -0.12585 0.03817 0.03828 0.10276 0.01712 37 13 C 1S 0.03031 0.01243 -0.01438 0.00594 -0.01321 38 1PX 0.01864 0.03855 0.00949 0.03827 0.02162 39 1PY -0.01571 0.03463 -0.00498 0.08318 -0.00669 40 1PZ -0.03658 -0.05130 -0.01926 -0.00908 -0.01649 41 14 H 1S 0.05590 0.00874 -0.00896 0.03998 0.01594 42 15 H 1S -0.12585 -0.03814 0.03833 -0.10276 0.01709 43 16 C 1S -0.08612 -0.02610 -0.00287 -0.03611 -0.00164 44 1PX 0.45844 0.14499 -0.05599 0.29449 -0.02841 45 1PY 0.16348 0.05034 -0.01301 0.11763 -0.01019 46 1PZ 0.29645 0.06385 -0.04386 0.15856 -0.02559 47 17 H 1S 0.02295 -0.00226 0.00250 -0.04634 0.00928 48 18 C 1S 0.01017 -0.02097 0.00779 -0.04909 -0.00614 49 1PX -0.20588 -0.29414 0.00779 -0.25294 0.02020 50 1PY -0.03414 0.00404 0.00935 0.01175 0.00172 51 1PZ -0.19557 -0.27064 0.02401 -0.26620 0.01425 52 19 H 1S -0.04712 0.00015 0.00179 0.00202 0.00183 53 20 C 1S 0.01016 0.02098 0.00777 0.04909 -0.00613 54 1PX -0.20594 0.29413 0.00765 0.25293 0.02025 55 1PY 0.03413 0.00404 -0.00934 0.01177 -0.00171 56 1PZ -0.19566 0.27068 0.02387 0.26622 0.01430 57 21 H 1S -0.04710 -0.00014 0.00179 -0.00201 0.00183 58 22 C 1S -0.08609 0.02609 -0.00288 0.03608 -0.00163 59 1PX 0.45835 -0.14501 -0.05585 -0.29446 -0.02848 60 1PY -0.16350 0.05037 0.01297 0.11766 0.01022 61 1PZ 0.29650 -0.06389 -0.04380 -0.15862 -0.02563 62 23 H 1S 0.02295 0.00227 0.00248 0.04636 0.00929 41 42 43 44 45 V V V V V Eigenvalues -- 0.09314 0.10606 0.11564 0.11890 0.12347 1 1 O 1S 0.00003 0.14312 -0.00865 0.00000 -0.00319 2 1PX 0.00001 0.16246 -0.01752 0.00000 0.00177 3 1PY -0.24611 0.00000 0.00000 0.00332 0.00000 4 1PZ -0.00002 -0.15487 0.00366 0.00000 -0.01264 5 2 C 1S 0.34422 0.09360 0.00916 0.00764 -0.01679 6 1PX 0.08555 0.37739 0.00064 0.01278 -0.02019 7 1PY -0.10763 0.18848 -0.00999 0.00393 0.00392 8 1PZ -0.16879 -0.23184 0.02664 0.00536 0.01583 9 3 O 1S -0.01865 -0.00293 -0.00128 -0.00060 -0.00288 10 1PX -0.04772 -0.15108 -0.00341 -0.00510 -0.00081 11 1PY 0.09377 -0.06206 0.00897 0.00471 0.00638 12 1PZ 0.09248 0.08543 -0.01073 0.00083 -0.01043 13 4 C 1S -0.30705 -0.05276 0.00118 -0.03433 0.03383 14 1PX 0.35166 0.23254 -0.01249 -0.02509 -0.01558 15 1PY -0.10735 -0.04480 0.00391 0.02693 0.03005 16 1PZ -0.04478 -0.27409 -0.01556 -0.02384 -0.02302 17 5 H 1S 0.22581 -0.23559 -0.00596 0.00813 -0.06180 18 6 C 1S 0.30706 -0.05287 0.00118 0.03431 0.03388 19 1PX -0.35161 0.23269 -0.01250 0.02511 -0.01554 20 1PY -0.10727 0.04469 -0.00391 0.02694 -0.03003 21 1PZ 0.04472 -0.27402 -0.01558 0.02382 -0.02297 22 7 H 1S -0.22589 -0.23552 -0.00596 -0.00811 -0.06182 23 8 C 1S -0.34423 0.09368 0.00916 -0.00762 -0.01681 24 1PX -0.08551 0.37734 0.00064 -0.01275 -0.02024 25 1PY -0.10767 -0.18857 0.00999 0.00393 -0.00392 26 1PZ 0.16868 -0.23189 0.02664 -0.00538 0.01580 27 9 O 1S 0.01865 -0.00293 -0.00128 0.00060 -0.00288 28 1PX 0.04772 -0.15107 -0.00342 0.00509 -0.00080 29 1PY 0.09379 0.06207 -0.00897 0.00471 -0.00637 30 1PZ -0.09244 0.08546 -0.01073 -0.00083 -0.01042 31 10 C 1S 0.00747 0.00440 -0.08714 0.13800 -0.01075 32 1PX -0.00774 -0.00025 0.02088 0.05425 0.43718 33 1PY -0.00705 -0.00068 0.07860 0.43431 -0.00327 34 1PZ -0.00016 0.00538 0.41941 -0.00638 -0.00070 35 11 H 1S -0.00805 -0.00446 -0.00237 0.09642 0.41192 36 12 H 1S -0.00430 -0.00666 -0.22364 -0.00208 -0.27199 37 13 C 1S -0.00747 0.00441 -0.08708 -0.13805 -0.01095 38 1PX 0.00773 -0.00025 0.02093 -0.05439 0.43716 39 1PY -0.00705 0.00065 -0.07876 0.43428 0.00334 40 1PZ 0.00016 0.00537 0.41941 0.00651 -0.00059 41 14 H 1S 0.00804 -0.00446 -0.00237 -0.09671 0.41193 42 15 H 1S 0.00430 -0.00664 -0.22360 0.00221 -0.27205 43 16 C 1S 0.00012 -0.00104 0.18506 0.09242 0.01562 44 1PX 0.00112 -0.01592 -0.10485 -0.11679 0.01722 45 1PY -0.00311 -0.00088 -0.13396 0.25447 -0.05114 46 1PZ 0.00414 0.00007 0.27912 -0.04732 -0.17029 47 17 H 1S -0.00179 0.00216 -0.01644 -0.36645 0.02290 48 18 C 1S -0.00243 -0.00008 -0.11195 -0.00146 -0.03722 49 1PX 0.02750 0.00215 -0.10619 0.02867 0.11261 50 1PY -0.01093 0.00416 -0.08919 0.20311 -0.02466 51 1PZ 0.01607 0.01238 0.09006 0.02968 -0.07307 52 19 H 1S -0.00140 0.00828 0.27734 -0.10055 -0.06722 53 20 C 1S 0.00243 -0.00009 -0.11193 0.00143 -0.03696 54 1PX -0.02750 0.00214 -0.10616 -0.02873 0.11261 55 1PY -0.01093 -0.00416 0.08916 0.20314 0.02472 56 1PZ -0.01607 0.01237 0.09005 -0.02968 -0.07309 57 21 H 1S 0.00140 0.00829 0.27728 0.10070 -0.06740 58 22 C 1S -0.00012 -0.00103 0.18508 -0.09230 0.01531 59 1PX -0.00111 -0.01590 -0.10491 0.11680 0.01728 60 1PY -0.00311 0.00086 0.13395 0.25448 0.05122 61 1PZ -0.00413 0.00008 0.27904 0.04750 -0.17032 62 23 H 1S 0.00179 0.00213 -0.01658 0.36639 0.02330 46 47 48 49 50 V V V V V Eigenvalues -- 0.12755 0.13249 0.13832 0.14307 0.14672 1 1 O 1S 0.00000 0.00699 0.00001 -0.00001 0.06060 2 1PX 0.00000 0.01424 0.00004 -0.00001 0.06086 3 1PY -0.01007 -0.00002 0.17544 -0.04942 -0.00003 4 1PZ 0.00001 -0.00560 -0.00001 0.00001 -0.03335 5 2 C 1S 0.00221 -0.00929 -0.04105 0.00824 0.00875 6 1PX 0.00252 -0.00285 0.02049 -0.00970 0.14500 7 1PY -0.00487 0.01221 0.16030 -0.04837 0.07080 8 1PZ 0.00769 -0.01893 -0.03328 0.00737 -0.14570 9 3 O 1S 0.00010 -0.00114 -0.02715 0.00917 0.00745 10 1PX -0.00063 -0.00297 -0.06045 0.02217 -0.03563 11 1PY 0.00090 -0.00399 0.05921 -0.01937 -0.05468 12 1PZ -0.00659 0.00738 0.05303 -0.01347 0.04629 13 4 C 1S 0.00283 -0.01309 -0.33823 0.07920 -0.26735 14 1PX -0.02667 0.00567 -0.10290 0.02609 -0.03777 15 1PY -0.01857 -0.00972 0.51135 -0.12265 -0.26243 16 1PZ -0.03111 0.03137 0.12669 -0.01695 0.15523 17 5 H 1S -0.00153 0.03199 0.11158 -0.01975 0.44636 18 6 C 1S -0.00287 -0.01313 0.33815 -0.07914 -0.26743 19 1PX 0.02668 0.00566 0.10306 -0.02612 -0.03771 20 1PY -0.01853 0.00963 0.51140 -0.12270 0.26222 21 1PZ 0.03113 0.03138 -0.12671 0.01695 0.15507 22 7 H 1S 0.00160 0.03199 -0.11147 0.01967 0.44623 23 8 C 1S -0.00218 -0.00929 0.04107 -0.00825 0.00880 24 1PX -0.00249 -0.00285 -0.02038 0.00964 0.14503 25 1PY -0.00487 -0.01224 0.16026 -0.04835 -0.07091 26 1PZ -0.00771 -0.01894 0.03321 -0.00734 -0.14569 27 9 O 1S -0.00010 -0.00114 0.02715 -0.00917 0.00743 28 1PX 0.00062 -0.00298 0.06044 -0.02216 -0.03567 29 1PY 0.00090 0.00398 0.05921 -0.01937 0.05464 30 1PZ 0.00660 0.00739 -0.05301 0.01346 0.04630 31 10 C 1S 0.20212 0.02465 -0.07149 -0.26965 0.08845 32 1PX -0.01553 0.07299 -0.00649 -0.00552 0.06707 33 1PY -0.09677 -0.05031 -0.10611 -0.28093 -0.06100 34 1PZ -0.15540 -0.14024 0.05081 0.24394 0.07302 35 11 H 1S -0.17348 0.06653 0.00173 0.04472 -0.04207 36 12 H 1S -0.07106 0.02034 -0.00861 -0.03379 -0.15334 37 13 C 1S -0.20210 0.02462 0.07151 0.26969 0.08844 38 1PX 0.01521 0.07301 0.00645 0.00538 0.06704 39 1PY -0.09674 0.05035 -0.10610 -0.28094 0.06095 40 1PZ 0.15539 -0.14021 -0.05082 -0.24392 0.07299 41 14 H 1S 0.17319 0.06654 -0.00172 -0.04473 -0.04211 42 15 H 1S 0.07125 0.02029 0.00860 0.03375 -0.15328 43 16 C 1S 0.30812 -0.35205 0.00485 -0.00056 -0.02594 44 1PX 0.07084 -0.04429 0.01646 0.09217 -0.09865 45 1PY -0.05264 -0.12505 0.02174 0.17407 0.03355 46 1PZ 0.03241 0.00918 -0.05123 -0.22352 -0.02032 47 17 H 1S -0.19765 0.39431 -0.03567 -0.15259 -0.02705 48 18 C 1S -0.34208 -0.01630 -0.05602 -0.22562 0.07336 49 1PX -0.00143 -0.21326 0.00254 0.08797 0.01035 50 1PY -0.06884 0.00829 0.05380 0.29243 0.06710 51 1PZ 0.02690 0.22473 -0.01186 -0.03598 0.01653 52 19 H 1S 0.35037 0.26547 0.01040 -0.02445 -0.08597 53 20 C 1S 0.34210 -0.01635 0.05604 0.22564 0.07333 54 1PX 0.00133 -0.21329 -0.00258 -0.08794 0.01034 55 1PY -0.06885 -0.00820 0.05379 0.29243 -0.06704 56 1PZ -0.02683 0.22469 0.01189 0.03592 0.01657 57 21 H 1S -0.35031 0.26549 -0.01037 0.02444 -0.08592 58 22 C 1S -0.30815 -0.35205 -0.00493 0.00050 -0.02595 59 1PX -0.07083 -0.04419 -0.01648 -0.09215 -0.09864 60 1PY -0.05267 0.12507 0.02175 0.17414 -0.03349 61 1PZ -0.03229 0.00914 0.05122 0.22346 -0.02036 62 23 H 1S 0.19765 0.39432 0.03572 0.15264 -0.02702 51 52 53 54 55 V V V V V Eigenvalues -- 0.14740 0.15450 0.15535 0.15770 0.15896 1 1 O 1S 0.02993 0.00001 0.00000 0.00518 0.00000 2 1PX 0.03472 0.00002 0.00000 0.00809 -0.00001 3 1PY -0.00001 0.04760 0.00479 0.00002 -0.02532 4 1PZ -0.02568 0.00000 0.00000 -0.00370 0.00001 5 2 C 1S -0.00823 0.10936 -0.00312 -0.00452 -0.04491 6 1PX 0.05672 0.09032 -0.01227 0.00333 -0.04742 7 1PY 0.04032 0.09032 0.00926 0.00744 -0.02866 8 1PZ -0.06989 -0.02227 -0.01144 -0.01918 0.00910 9 3 O 1S 0.00206 -0.02899 -0.00249 0.00081 0.00698 10 1PX -0.01655 -0.07945 0.00004 0.00125 0.02589 11 1PY -0.02458 0.07976 0.00589 -0.00426 -0.02101 12 1PZ 0.01992 0.03447 0.00545 0.00537 -0.01583 13 4 C 1S -0.10286 0.06230 0.01338 -0.01593 -0.02545 14 1PX -0.01975 0.19210 0.01627 -0.00053 -0.09872 15 1PY -0.09639 0.20161 0.00808 -0.01965 -0.07861 16 1PZ 0.05382 -0.36418 -0.00181 0.01650 0.12442 17 5 H 1S 0.16838 -0.41989 -0.01629 0.03110 0.15532 18 6 C 1S -0.10287 -0.06241 -0.01338 -0.01600 0.02547 19 1PX -0.01970 -0.19210 -0.01628 -0.00069 0.09872 20 1PY 0.09632 0.20180 0.00809 0.01975 -0.07866 21 1PZ 0.05373 0.36422 0.00182 0.01672 -0.12442 22 7 H 1S 0.16830 0.42008 0.01630 0.03137 -0.15536 23 8 C 1S -0.00821 -0.10936 0.00311 -0.00460 0.04492 24 1PX 0.05672 -0.09023 0.01227 0.00326 0.04741 25 1PY -0.04036 0.09032 0.00926 -0.00740 -0.02866 26 1PZ -0.06989 0.02221 0.01144 -0.01917 -0.00907 27 9 O 1S 0.00206 0.02899 0.00249 0.00082 -0.00698 28 1PX -0.01657 0.07945 -0.00004 0.00129 -0.02590 29 1PY 0.02456 0.07977 0.00589 0.00430 -0.02102 30 1PZ 0.01993 -0.03446 -0.00545 0.00535 0.01583 31 10 C 1S -0.24997 0.02690 0.25751 -0.01843 0.10427 32 1PX -0.06391 -0.16867 0.19032 0.08341 -0.42103 33 1PY 0.15941 0.01073 -0.20168 0.04219 -0.00385 34 1PZ -0.09435 0.05009 0.19124 -0.15756 0.05343 35 11 H 1S 0.19812 -0.14929 -0.13349 0.12138 -0.39808 36 12 H 1S 0.29984 0.04564 -0.43236 0.06610 0.11922 37 13 C 1S -0.24984 -0.02688 -0.25765 -0.01831 -0.10421 38 1PX -0.06380 0.16868 -0.19040 0.08283 0.42114 39 1PY -0.15936 0.01068 -0.20172 -0.04232 -0.00402 40 1PZ -0.09430 -0.05006 -0.19123 -0.15750 -0.05364 41 14 H 1S 0.19817 0.14926 0.13365 0.12090 0.39816 42 15 H 1S 0.29962 -0.04571 0.43249 0.06626 -0.11926 43 16 C 1S 0.16215 -0.00797 0.04739 0.02777 0.01839 44 1PX 0.17200 -0.00128 -0.02161 -0.06044 -0.04500 45 1PY -0.19751 0.00794 0.05556 0.39105 0.01988 46 1PZ -0.03331 -0.05726 0.17568 -0.06915 -0.08688 47 17 H 1S 0.06544 -0.00293 -0.06821 -0.34633 -0.04261 48 18 C 1S -0.20637 0.01540 0.15120 -0.06402 0.07246 49 1PX 0.10308 0.05093 0.01058 -0.17433 0.13588 50 1PY -0.16734 -0.00709 0.01346 -0.10678 0.00663 51 1PZ -0.10111 -0.02524 -0.12081 0.19695 -0.09274 52 19 H 1S 0.12014 -0.04250 -0.18710 0.27925 -0.16904 53 20 C 1S -0.20628 -0.01540 -0.15127 -0.06397 -0.07252 54 1PX 0.10308 -0.05089 -0.01052 -0.17415 -0.13612 55 1PY 0.16733 -0.00708 0.01354 0.10687 0.00681 56 1PZ -0.10117 0.02522 0.12074 0.19682 0.09299 57 21 H 1S 0.12010 0.04246 0.18710 0.27909 0.16939 58 22 C 1S 0.16219 0.00798 -0.04735 0.02777 -0.01835 59 1PX 0.17201 0.00128 0.02172 -0.06056 0.04490 60 1PY 0.19745 0.00802 0.05566 -0.39104 0.01934 61 1PZ -0.03321 0.05726 -0.17570 -0.06921 0.08678 62 23 H 1S 0.06541 0.00298 0.06831 -0.34634 0.04213 56 57 58 59 60 V V V V V Eigenvalues -- 0.16388 0.17567 0.18171 0.19091 0.19532 1 1 O 1S 0.00000 0.00301 0.00000 0.00000 0.00000 2 1PX 0.00000 0.01048 0.00000 0.00000 0.00007 3 1PY -0.00107 0.00000 0.00973 -0.02229 0.49651 4 1PZ 0.00000 -0.00734 0.00000 0.00000 0.00000 5 2 C 1S 0.01152 -0.00736 0.00202 -0.00130 -0.05402 6 1PX 0.01480 -0.01556 -0.00629 -0.01569 0.22064 7 1PY -0.00180 0.01557 0.01912 -0.01933 0.41074 8 1PZ 0.00319 -0.01178 -0.00866 0.00349 -0.18102 9 3 O 1S 0.00039 -0.00402 -0.00540 0.00259 -0.04509 10 1PX -0.00306 -0.00275 -0.00778 0.00922 -0.13847 11 1PY 0.00094 0.00772 0.01183 -0.00399 0.05911 12 1PZ -0.00026 0.00561 0.00691 -0.00445 0.10804 13 4 C 1S 0.00412 0.00473 0.00559 0.00863 0.02758 14 1PX 0.00284 0.00255 0.01722 0.00537 0.03189 15 1PY -0.00001 0.00277 -0.00778 -0.00116 -0.27664 16 1PZ -0.04278 0.00398 0.00819 0.01062 0.01333 17 5 H 1S -0.02419 -0.00012 -0.00123 -0.00070 0.08594 18 6 C 1S -0.00411 0.00472 -0.00559 -0.00863 -0.02757 19 1PX -0.00284 0.00254 -0.01722 -0.00537 -0.03196 20 1PY -0.00002 -0.00279 -0.00778 -0.00116 -0.27665 21 1PZ 0.04278 0.00397 -0.00819 -0.01062 -0.01330 22 7 H 1S 0.02418 -0.00012 0.00123 0.00070 -0.08595 23 8 C 1S -0.01153 -0.00736 -0.00202 0.00131 0.05402 24 1PX -0.01482 -0.01557 0.00630 0.01568 -0.22056 25 1PY -0.00179 -0.01556 0.01913 -0.01934 0.41080 26 1PZ -0.00319 -0.01178 0.00867 -0.00349 0.18102 27 9 O 1S -0.00039 -0.00402 0.00540 -0.00259 0.04508 28 1PX 0.00306 -0.00274 0.00778 -0.00923 0.13848 29 1PY 0.00094 -0.00772 0.01182 -0.00398 0.05905 30 1PZ 0.00026 0.00561 -0.00691 0.00445 -0.10804 31 10 C 1S -0.11233 -0.25546 0.11043 -0.07504 -0.00922 32 1PX -0.00116 0.04853 -0.08384 -0.09822 -0.00328 33 1PY -0.30494 0.19958 -0.01142 -0.12544 -0.00576 34 1PZ -0.37419 -0.00433 -0.02140 0.12148 0.00585 35 11 H 1S 0.07098 0.23352 -0.11700 -0.06698 0.00101 36 12 H 1S 0.19805 0.17428 -0.02020 -0.00035 0.00269 37 13 C 1S 0.11225 -0.25550 -0.11038 0.07506 0.00923 38 1PX 0.00104 0.04856 0.08384 0.09816 0.00328 39 1PY -0.30495 -0.19951 -0.01141 -0.12548 -0.00576 40 1PZ 0.37425 -0.00441 0.02139 -0.12147 -0.00585 41 14 H 1S -0.07097 0.23362 0.11696 0.06698 -0.00102 42 15 H 1S -0.19795 0.17429 0.02016 0.00032 -0.00269 43 16 C 1S 0.15849 -0.05764 -0.18295 -0.10746 0.00360 44 1PX -0.15119 -0.23364 -0.18538 -0.12921 0.00104 45 1PY 0.08466 0.05635 -0.07097 0.32968 0.01928 46 1PZ 0.24533 0.30830 0.19956 0.02342 -0.01051 47 17 H 1S -0.16865 -0.00817 0.15519 -0.16595 -0.01690 48 18 C 1S 0.13149 0.23961 -0.11338 0.18037 0.00487 49 1PX 0.00567 -0.07950 -0.22987 -0.26233 0.00206 50 1PY 0.09408 0.22081 0.46846 -0.24689 -0.01878 51 1PZ -0.08252 0.02520 0.18963 0.28129 0.00712 52 19 H 1S -0.17494 -0.19316 0.08309 0.20503 0.00509 53 20 C 1S -0.13142 0.23968 0.11334 -0.18038 -0.00488 54 1PX -0.00566 -0.07950 0.22998 0.26232 -0.00206 55 1PY 0.09403 -0.22074 0.46841 -0.24701 -0.01878 56 1PZ 0.08247 0.02518 -0.18975 -0.28124 -0.00712 57 21 H 1S 0.17485 -0.19325 -0.08306 -0.20504 -0.00509 58 22 C 1S -0.15850 -0.05756 0.18297 0.10748 -0.00360 59 1PX 0.15120 -0.23369 0.18543 0.12930 -0.00103 60 1PY 0.08460 -0.05625 -0.07106 0.32966 0.01929 61 1PZ -0.24521 0.30835 -0.19959 -0.02351 0.01050 62 23 H 1S 0.16868 -0.00823 -0.15520 0.16596 0.01690 61 62 V V Eigenvalues -- 0.22627 0.22979 1 1 O 1S 0.03993 -0.00001 2 1PX 0.14094 -0.00006 3 1PY -0.00008 -0.23417 4 1PZ -0.10594 0.00003 5 2 C 1S 0.14993 0.20636 6 1PX -0.17476 -0.30735 7 1PY 0.44951 0.27004 8 1PZ 0.12437 0.22924 9 3 O 1S -0.14430 -0.13552 10 1PX -0.16565 -0.10898 11 1PY 0.37127 0.38454 12 1PZ 0.12301 0.07883 13 4 C 1S 0.04562 0.09860 14 1PX -0.07140 -0.08642 15 1PY -0.01596 -0.04716 16 1PZ 0.06122 0.07320 17 5 H 1S 0.01818 0.00994 18 6 C 1S 0.04558 -0.09863 19 1PX -0.07136 0.08645 20 1PY 0.01597 -0.04719 21 1PZ 0.06119 -0.07322 22 7 H 1S 0.01819 -0.00995 23 8 C 1S 0.14984 -0.20643 24 1PX -0.17473 0.30749 25 1PY -0.44935 0.27015 26 1PZ 0.12429 -0.22931 27 9 O 1S -0.14424 0.13558 28 1PX -0.16569 0.10915 29 1PY -0.37105 0.38467 30 1PZ 0.12300 -0.07891 31 10 C 1S 0.00828 -0.00868 32 1PX -0.00598 0.00690 33 1PY -0.00434 0.00009 34 1PZ 0.00143 -0.00401 35 11 H 1S -0.01509 0.01745 36 12 H 1S -0.00330 0.00381 37 13 C 1S 0.00828 0.00868 38 1PX -0.00598 -0.00689 39 1PY 0.00435 0.00009 40 1PZ 0.00144 0.00401 41 14 H 1S -0.01510 -0.01745 42 15 H 1S -0.00330 -0.00381 43 16 C 1S 0.00239 0.00263 44 1PX 0.00942 0.00983 45 1PY 0.00107 0.00487 46 1PZ -0.00506 -0.00112 47 17 H 1S -0.00581 -0.00543 48 18 C 1S -0.00309 0.00065 49 1PX 0.00030 0.00086 50 1PY -0.00399 -0.00577 51 1PZ -0.00322 -0.00413 52 19 H 1S 0.00135 -0.00049 53 20 C 1S -0.00309 -0.00065 54 1PX 0.00030 -0.00086 55 1PY 0.00398 -0.00577 56 1PZ -0.00322 0.00414 57 21 H 1S 0.00135 0.00049 58 22 C 1S 0.00239 -0.00263 59 1PX 0.00941 -0.00983 60 1PY -0.00107 0.00487 61 1PZ -0.00506 0.00112 62 23 H 1S -0.00580 0.00544 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.88356 2 1PX -0.20336 1.53768 3 1PY 0.00003 -0.00005 1.19062 4 1PZ 0.15833 0.21566 -0.00003 1.65268 5 2 C 1S 0.10269 0.22671 0.33552 -0.17624 1.23801 6 1PX -0.12282 0.00503 -0.31105 0.25631 0.04262 7 1PY -0.17561 -0.35874 -0.41168 0.28199 0.00241 8 1PZ 0.09645 0.26286 0.24402 0.12888 -0.03536 9 3 O 1S -0.00124 0.01420 -0.01434 -0.01009 0.14087 10 1PX 0.04735 -0.00588 0.08165 -0.16138 0.19838 11 1PY 0.07907 0.09919 0.13806 -0.08127 -0.52008 12 1PZ -0.03886 -0.16939 -0.06089 -0.08636 -0.14571 13 4 C 1S -0.00576 -0.08057 -0.03855 0.05404 0.28279 14 1PX 0.01534 0.06928 0.05833 -0.11494 -0.39847 15 1PY 0.01202 -0.03442 -0.03205 0.01530 0.17942 16 1PZ -0.00507 -0.08451 -0.06283 0.00486 0.31241 17 5 H 1S 0.01355 0.05540 0.05585 -0.02442 -0.05322 18 6 C 1S -0.00576 -0.08056 0.03858 0.05404 -0.03323 19 1PX 0.01534 0.06927 -0.05836 -0.11494 0.00115 20 1PY -0.01202 0.03439 -0.03204 -0.01527 -0.03059 21 1PZ -0.00507 -0.08449 0.06286 0.00485 -0.02120 22 7 H 1S 0.01355 0.05539 -0.05587 -0.02442 0.05880 23 8 C 1S 0.10269 0.22661 -0.33559 -0.17623 -0.01190 24 1PX -0.12277 0.00521 0.31095 0.25622 -0.02323 25 1PY 0.17565 0.35863 -0.41188 -0.28205 0.00565 26 1PZ 0.09644 0.26278 -0.24407 0.12890 0.01767 27 9 O 1S -0.00124 0.01421 0.01434 -0.01009 0.00326 28 1PX 0.04733 -0.00593 -0.08162 -0.16136 0.00717 29 1PY -0.07909 -0.09916 0.13811 0.08130 0.05250 30 1PZ -0.03886 -0.16936 0.06092 -0.08637 0.00043 31 10 C 1S -0.00271 -0.00717 0.00152 -0.00342 0.00107 32 1PX 0.00519 0.01472 -0.00690 0.00548 0.00107 33 1PY 0.00135 0.00588 -0.00149 0.00426 -0.00120 34 1PZ -0.00045 -0.00726 0.00402 -0.00499 -0.00188 35 11 H 1S 0.00045 0.00154 0.00189 0.00876 -0.00007 36 12 H 1S 0.00144 0.00190 -0.00383 -0.00162 0.00416 37 13 C 1S -0.00271 -0.00716 -0.00152 -0.00341 -0.00663 38 1PX 0.00518 0.01471 0.00690 0.00547 -0.00467 39 1PY -0.00136 -0.00588 -0.00149 -0.00426 -0.00027 40 1PZ -0.00045 -0.00726 -0.00402 -0.00499 0.00095 41 14 H 1S 0.00045 0.00153 -0.00190 0.00875 0.02480 42 15 H 1S 0.00144 0.00190 0.00383 -0.00162 0.00285 43 16 C 1S 0.00073 -0.00362 0.00508 -0.00492 -0.00572 44 1PX -0.00250 0.01630 -0.01490 0.01997 0.00836 45 1PY -0.00040 0.00755 -0.00466 0.00560 0.00127 46 1PZ -0.00117 0.00926 -0.00869 0.01000 0.00449 47 17 H 1S 0.00066 0.00410 0.00214 0.00058 0.00088 48 18 C 1S -0.00093 -0.00128 -0.00215 0.00407 0.00704 49 1PX 0.00233 -0.00879 -0.01154 -0.01719 0.01144 50 1PY -0.00038 -0.00196 -0.00286 -0.00039 0.00464 51 1PZ 0.00109 -0.00760 -0.01309 -0.01050 0.01674 52 19 H 1S 0.00012 -0.00246 0.00102 -0.00176 -0.00025 53 20 C 1S -0.00093 -0.00128 0.00215 0.00407 0.00090 54 1PX 0.00233 -0.00878 0.01154 -0.01719 -0.01543 55 1PY 0.00038 0.00196 -0.00285 0.00039 0.00316 56 1PZ 0.00109 -0.00759 0.01310 -0.01051 -0.01463 57 21 H 1S 0.00012 -0.00246 -0.00102 -0.00176 0.00144 58 22 C 1S 0.00073 -0.00362 -0.00508 -0.00492 0.00531 59 1PX -0.00250 0.01631 0.01489 0.01996 -0.02152 60 1PY 0.00040 -0.00755 -0.00466 -0.00560 0.00987 61 1PZ -0.00117 0.00927 0.00869 0.01000 -0.01555 62 23 H 1S 0.00066 0.00410 -0.00214 0.00058 -0.00284 6 7 8 9 10 6 1PX 0.81535 7 1PY -0.03721 0.83822 8 1PZ -0.06546 0.02858 0.78573 9 3 O 1S -0.10546 0.23657 0.07597 1.91063 10 1PX 0.40245 0.39483 0.34423 -0.10363 1.58643 11 1PY 0.38087 -0.47508 -0.27472 0.24617 0.24905 12 1PZ 0.34357 -0.28350 0.60590 0.07600 -0.14370 13 4 C 1S 0.30478 -0.09034 -0.21970 0.00774 -0.09691 14 1PX -0.24024 0.13482 0.36595 -0.00540 0.07760 15 1PY 0.19302 0.03485 -0.13247 -0.00750 -0.05861 16 1PZ 0.37033 -0.09771 -0.06620 0.00559 -0.11037 17 5 H 1S -0.06151 0.03687 0.00770 -0.00217 0.03082 18 6 C 1S -0.01176 0.00830 0.01665 0.00491 0.01633 19 1PX 0.01065 0.00421 0.04983 -0.00193 -0.03700 20 1PY -0.05258 -0.02375 0.02529 0.00902 0.05486 21 1PZ 0.01943 0.01082 0.03168 0.00004 -0.04333 22 7 H 1S 0.05123 -0.01738 -0.02575 -0.00053 -0.02713 23 8 C 1S -0.02323 -0.00565 0.01767 0.00327 0.00716 24 1PX -0.01781 -0.00799 0.03686 -0.00173 -0.00237 25 1PY 0.00799 -0.00696 -0.00718 0.00694 -0.00046 26 1PZ 0.03686 0.00717 0.00311 0.00120 -0.04885 27 9 O 1S -0.00173 -0.00694 0.00120 0.00068 0.00317 28 1PX -0.00238 0.00045 -0.04885 0.00317 0.02498 29 1PY -0.04260 -0.06978 0.03460 -0.00252 0.01945 30 1PZ -0.04743 -0.00602 -0.03117 -0.00227 0.04477 31 10 C 1S -0.00320 -0.00219 -0.00438 0.00035 0.00619 32 1PX 0.00331 0.00304 -0.00274 -0.00009 -0.00113 33 1PY -0.00146 -0.00021 -0.00040 0.00052 0.00292 34 1PZ 0.00136 0.00182 0.00275 -0.00020 -0.00506 35 11 H 1S -0.00121 -0.00171 0.00718 0.00022 0.00052 36 12 H 1S 0.00391 -0.00027 -0.00449 -0.00036 -0.00359 37 13 C 1S -0.00234 0.00038 0.00572 -0.00233 -0.01153 38 1PX -0.00733 0.00292 -0.01122 0.00432 0.01948 39 1PY 0.00042 0.00185 0.00072 -0.00171 -0.00656 40 1PZ 0.00205 -0.00048 -0.00709 -0.00091 -0.00785 41 14 H 1S 0.02010 -0.00143 0.03116 0.00158 0.00566 42 15 H 1S 0.00871 0.00043 0.00324 0.00068 -0.00367 43 16 C 1S 0.00520 0.00362 0.01231 -0.00129 -0.01965 44 1PX -0.03974 -0.01245 -0.05637 0.00092 0.05479 45 1PY -0.01319 -0.00003 -0.01703 -0.00189 0.01429 46 1PZ -0.01814 -0.00427 -0.02621 0.00066 0.03469 47 17 H 1S -0.00200 0.00478 -0.00065 0.00097 0.00885 48 18 C 1S 0.00186 -0.00253 -0.00709 0.00013 0.00339 49 1PX 0.01911 -0.00217 -0.00555 0.00020 -0.00509 50 1PY 0.00185 -0.00213 -0.00492 0.00016 0.00201 51 1PZ 0.01256 -0.00457 -0.01842 0.00044 0.00449 52 19 H 1S 0.00441 0.00025 0.00520 0.00017 -0.00525 53 20 C 1S -0.00058 -0.00017 -0.00241 -0.00023 0.00047 54 1PX 0.01123 0.00765 0.03587 -0.00027 -0.02910 55 1PY -0.00111 -0.00094 -0.00631 -0.00025 0.00222 56 1PZ 0.00951 0.00735 0.03322 -0.00037 -0.02598 57 21 H 1S 0.00067 -0.00049 -0.00220 0.00012 0.00052 58 22 C 1S -0.00065 -0.00214 -0.01092 -0.00008 0.00234 59 1PX -0.00370 0.00645 0.03661 0.00003 -0.00471 60 1PY 0.00324 -0.00225 -0.01460 -0.00030 0.00013 61 1PZ -0.00373 0.00451 0.02461 -0.00015 -0.00400 62 23 H 1S -0.00268 -0.00002 0.00182 0.00039 0.00375 11 12 13 14 15 11 1PY 1.25753 12 1PZ -0.18486 1.50866 13 4 C 1S 0.01391 0.07599 1.24874 14 1PX -0.03396 -0.10156 0.04951 0.97889 15 1PY 0.01580 0.04312 0.05441 0.04134 0.95407 16 1PZ 0.02124 0.02956 -0.03231 0.05221 -0.02270 17 5 H 1S -0.00482 0.02311 0.57509 0.26389 0.45571 18 6 C 1S -0.01768 -0.03088 0.29224 0.06832 -0.46306 19 1PX -0.00630 -0.07463 0.06844 0.44052 0.01458 20 1PY -0.03296 -0.01915 0.46305 -0.01481 -0.66327 21 1PZ 0.00215 -0.05575 0.03976 0.25227 0.07769 22 7 H 1S 0.00335 0.01515 -0.04828 0.00122 0.06410 23 8 C 1S -0.05250 0.00043 -0.03323 0.00116 0.03059 24 1PX 0.04258 -0.04743 -0.01176 0.01067 0.05257 25 1PY -0.06979 0.00603 -0.00830 -0.00422 -0.02376 26 1PZ -0.03458 -0.03117 0.01665 0.04983 -0.02530 27 9 O 1S 0.00252 -0.00227 0.00491 -0.00193 -0.00902 28 1PX -0.01944 0.04477 0.01634 -0.03701 -0.05487 29 1PY 0.05708 -0.01799 0.01768 0.00630 -0.03295 30 1PZ 0.01798 0.05259 -0.03088 -0.07464 0.01915 31 10 C 1S 0.00066 0.00684 -0.00907 -0.02405 -0.00335 32 1PX -0.00254 0.00229 -0.00301 -0.00301 0.00226 33 1PY -0.00254 0.00219 -0.00305 -0.01006 -0.00185 34 1PZ 0.00055 -0.00725 0.00943 0.03189 0.00514 35 11 H 1S -0.00092 -0.00355 0.00525 0.00913 -0.00060 36 12 H 1S 0.00048 0.00170 0.00126 0.00406 0.00286 37 13 C 1S 0.00600 -0.01671 -0.00561 -0.00255 -0.00397 38 1PX -0.01195 0.01974 0.01143 0.00838 0.00839 39 1PY 0.00460 -0.00614 -0.00379 -0.00299 0.00042 40 1PZ 0.00229 -0.00314 0.00228 0.01729 0.00507 41 14 H 1S 0.00169 0.01087 -0.01187 -0.03074 -0.00736 42 15 H 1S -0.00329 -0.00304 0.02366 0.05577 0.01315 43 16 C 1S -0.00054 -0.01829 0.03382 0.10804 0.02576 44 1PX 0.00232 0.06864 -0.12700 -0.31929 -0.08473 45 1PY 0.00181 0.02519 -0.05509 -0.12910 -0.01733 46 1PZ 0.00082 0.04117 -0.08328 -0.22647 -0.05581 47 17 H 1S 0.00282 0.00322 -0.00823 -0.02035 -0.00060 48 18 C 1S 0.00092 0.00385 -0.00773 -0.00276 -0.00694 49 1PX -0.00112 0.01358 0.00032 -0.03342 0.01380 50 1PY 0.00010 0.00369 -0.00409 -0.00940 -0.00035 51 1PZ -0.00031 0.02100 -0.00117 -0.04241 0.00715 52 19 H 1S -0.00040 -0.00629 0.00571 0.02236 0.00164 53 20 C 1S 0.00091 0.00221 -0.00604 -0.01062 -0.00057 54 1PX -0.00253 -0.04645 0.05034 0.16386 0.03079 55 1PY 0.00042 0.00624 -0.00699 -0.01735 -0.00519 56 1PZ -0.00151 -0.04194 0.04324 0.14223 0.02962 57 21 H 1S -0.00018 0.00131 0.00213 0.00192 -0.00096 58 22 C 1S 0.00064 0.00899 -0.00759 -0.02509 -0.00022 59 1PX -0.00167 -0.02980 0.01775 0.04302 -0.01556 60 1PY 0.00154 0.01130 -0.01147 -0.01273 0.00943 61 1PZ -0.00104 -0.02210 0.01280 0.03258 -0.01181 62 23 H 1S -0.00188 0.00130 0.00746 -0.01199 -0.01438 16 17 18 19 20 16 1PZ 1.02346 17 5 H 1S -0.57049 0.82938 18 6 C 1S 0.03979 -0.04828 1.24874 19 1PX 0.25221 0.00121 0.04950 0.97888 20 1PY -0.07764 -0.06410 -0.05442 -0.04135 0.95410 21 1PZ 0.36282 -0.00810 -0.03230 0.05223 0.02268 22 7 H 1S -0.00811 -0.01409 0.57509 0.26386 -0.45583 23 8 C 1S -0.02121 0.05880 0.28280 -0.39852 -0.17930 24 1PX 0.01942 0.05124 0.30482 -0.24033 -0.19293 25 1PY -0.01082 0.01736 0.09026 -0.13473 0.03495 26 1PZ 0.03168 -0.02575 -0.21970 0.36599 0.13236 27 9 O 1S 0.00004 -0.00053 0.00774 -0.00540 0.00750 28 1PX -0.04332 -0.02714 -0.09691 0.07762 0.05858 29 1PY -0.00214 -0.00334 -0.01388 0.03394 0.01577 30 1PZ -0.05576 0.01515 0.07599 -0.10157 -0.04309 31 10 C 1S -0.02020 0.00183 -0.00561 -0.00255 0.00397 32 1PX -0.00367 0.00256 0.01143 0.00838 -0.00839 33 1PY -0.00481 0.00295 0.00379 0.00299 0.00042 34 1PZ 0.02597 -0.00006 0.00227 0.01728 -0.00507 35 11 H 1S 0.00896 -0.00436 -0.01187 -0.03075 0.00736 36 12 H 1S 0.00300 0.00801 0.02366 0.05576 -0.01316 37 13 C 1S -0.01016 0.00423 -0.00907 -0.02404 0.00335 38 1PX 0.01028 0.00078 -0.00300 -0.00300 -0.00226 39 1PY -0.01166 0.00488 0.00305 0.01006 -0.00185 40 1PZ 0.01025 0.00012 0.00943 0.03189 -0.00514 41 14 H 1S -0.02970 0.00835 0.00525 0.00913 0.00060 42 15 H 1S 0.05762 -0.00730 0.00126 0.00405 -0.00286 43 16 C 1S 0.09825 -0.00561 -0.00759 -0.02509 0.00022 44 1PX -0.29038 0.01529 0.01775 0.04303 0.01557 45 1PY -0.10711 0.00918 0.01147 0.01274 0.00943 46 1PZ -0.18340 0.00628 0.01280 0.03258 0.01181 47 17 H 1S -0.01288 0.00287 0.00746 -0.01199 0.01439 48 18 C 1S -0.00487 0.00280 -0.00604 -0.01063 0.00058 49 1PX -0.01080 0.03610 0.05034 0.16387 -0.03082 50 1PY -0.00362 0.00730 0.00699 0.01736 -0.00520 51 1PZ -0.02817 0.02526 0.04323 0.14221 -0.02964 52 19 H 1S 0.02194 0.00724 0.00213 0.00193 0.00095 53 20 C 1S -0.00969 0.00058 -0.00773 -0.00276 0.00694 54 1PX 0.14412 -0.00527 0.00033 -0.03340 -0.01380 55 1PY -0.01918 0.00043 0.00408 0.00940 -0.00035 56 1PZ 0.12415 -0.00664 -0.00116 -0.04239 -0.00714 57 21 H 1S 0.00149 0.00409 0.00571 0.02235 -0.00164 58 22 C 1S -0.02213 0.01166 0.03382 0.10801 -0.02576 59 1PX 0.04166 -0.04419 -0.12696 -0.31919 0.08474 60 1PY -0.01233 0.01858 0.05509 0.12910 -0.01735 61 1PZ 0.02869 -0.02959 -0.08329 -0.22650 0.05584 62 23 H 1S -0.01066 -0.00501 -0.00823 -0.02035 0.00061 21 22 23 24 25 21 1PZ 1.02349 22 7 H 1S -0.57041 0.82938 23 8 C 1S 0.31241 -0.05322 1.23800 24 1PX 0.37037 -0.06151 0.04261 0.81537 25 1PY 0.09761 -0.03685 -0.00242 0.03721 0.83820 26 1PZ -0.06618 0.00771 -0.03536 -0.06546 -0.02856 27 9 O 1S 0.00559 -0.00217 0.14087 -0.10552 -0.23654 28 1PX -0.11037 0.03081 0.19850 0.40225 -0.39504 29 1PY -0.02120 0.00481 0.52003 -0.38107 -0.47486 30 1PZ 0.02956 0.02310 -0.14576 0.34365 0.28347 31 10 C 1S -0.01016 0.00423 -0.00664 -0.00234 -0.00038 32 1PX 0.01029 0.00078 -0.00466 -0.00733 -0.00292 33 1PY 0.01166 -0.00488 0.00027 -0.00042 0.00185 34 1PZ 0.01025 0.00013 0.00095 0.00205 0.00048 35 11 H 1S -0.02971 0.00836 0.02481 0.02010 0.00144 36 12 H 1S 0.05762 -0.00729 0.00285 0.00871 -0.00043 37 13 C 1S -0.02020 0.00183 0.00107 -0.00320 0.00219 38 1PX -0.00366 0.00256 0.00107 0.00331 -0.00304 39 1PY 0.00482 -0.00295 0.00120 0.00146 -0.00020 40 1PZ 0.02598 -0.00006 -0.00188 0.00136 -0.00182 41 14 H 1S 0.00896 -0.00436 -0.00007 -0.00122 0.00170 42 15 H 1S 0.00300 0.00801 0.00416 0.00391 0.00027 43 16 C 1S -0.02214 0.01166 0.00532 -0.00065 0.00214 44 1PX 0.04167 -0.04419 -0.02153 -0.00370 -0.00645 45 1PY 0.01234 -0.01858 -0.00988 -0.00324 -0.00225 46 1PZ 0.02869 -0.02957 -0.01555 -0.00373 -0.00450 47 17 H 1S -0.01066 -0.00501 -0.00284 -0.00268 0.00002 48 18 C 1S -0.00970 0.00058 0.00090 -0.00058 0.00017 49 1PX 0.14417 -0.00527 -0.01543 0.01124 -0.00765 50 1PY 0.01919 -0.00043 -0.00316 0.00112 -0.00094 51 1PZ 0.12416 -0.00664 -0.01463 0.00951 -0.00735 52 19 H 1S 0.00149 0.00409 0.00144 0.00068 0.00049 53 20 C 1S -0.00487 0.00280 0.00704 0.00186 0.00253 54 1PX -0.01080 0.03608 0.01144 0.01911 0.00217 55 1PY 0.00362 -0.00730 -0.00464 -0.00185 -0.00213 56 1PZ -0.02817 0.02525 0.01674 0.01257 0.00457 57 21 H 1S 0.02194 0.00724 -0.00025 0.00441 -0.00025 58 22 C 1S 0.09825 -0.00560 -0.00572 0.00519 -0.00362 59 1PX -0.29037 0.01528 0.00836 -0.03972 0.01245 60 1PY 0.10714 -0.00917 -0.00127 0.01319 -0.00003 61 1PZ -0.18347 0.00628 0.00449 -0.01815 0.00427 62 23 H 1S -0.01288 0.00287 0.00088 -0.00200 -0.00478 26 27 28 29 30 26 1PZ 0.78573 27 9 O 1S 0.07599 1.91063 28 1PX 0.34432 -0.10369 1.58631 29 1PY 0.27469 -0.24614 -0.24914 1.25768 30 1PZ 0.60587 0.07602 -0.14363 0.18492 1.50863 31 10 C 1S 0.00572 -0.00233 -0.01153 -0.00600 -0.01671 32 1PX -0.01122 0.00432 0.01949 0.01195 0.01975 33 1PY -0.00072 0.00171 0.00656 0.00460 0.00614 34 1PZ -0.00709 -0.00091 -0.00785 -0.00228 -0.00314 35 11 H 1S 0.03117 0.00158 0.00566 -0.00169 0.01087 36 12 H 1S 0.00324 0.00068 -0.00368 0.00330 -0.00305 37 13 C 1S -0.00438 0.00035 0.00619 -0.00066 0.00684 38 1PX -0.00274 -0.00009 -0.00113 0.00253 0.00228 39 1PY 0.00041 -0.00052 -0.00293 -0.00254 -0.00219 40 1PZ 0.00276 -0.00020 -0.00506 -0.00055 -0.00726 41 14 H 1S 0.00717 0.00022 0.00052 0.00092 -0.00354 42 15 H 1S -0.00448 -0.00036 -0.00359 -0.00048 0.00170 43 16 C 1S -0.01093 -0.00008 0.00234 -0.00064 0.00899 44 1PX 0.03662 0.00003 -0.00471 0.00167 -0.02981 45 1PY 0.01460 0.00030 -0.00013 0.00154 -0.01130 46 1PZ 0.02461 -0.00015 -0.00399 0.00104 -0.02210 47 17 H 1S 0.00182 0.00039 0.00375 0.00188 0.00130 48 18 C 1S -0.00241 -0.00023 0.00047 -0.00091 0.00221 49 1PX 0.03587 -0.00027 -0.02911 0.00253 -0.04647 50 1PY 0.00631 0.00025 -0.00222 0.00042 -0.00624 51 1PZ 0.03322 -0.00037 -0.02598 0.00151 -0.04195 52 19 H 1S -0.00220 0.00012 0.00052 0.00018 0.00131 53 20 C 1S -0.00709 0.00013 0.00339 -0.00092 0.00385 54 1PX -0.00554 0.00020 -0.00509 0.00112 0.01357 55 1PY 0.00491 -0.00016 -0.00200 0.00010 -0.00369 56 1PZ -0.01842 0.00044 0.00448 0.00031 0.02100 57 21 H 1S 0.00520 0.00017 -0.00525 0.00040 -0.00629 58 22 C 1S 0.01231 -0.00129 -0.01964 0.00054 -0.01829 59 1PX -0.05637 0.00092 0.05479 -0.00233 0.06864 60 1PY 0.01704 0.00189 -0.01429 0.00182 -0.02519 61 1PZ -0.02622 0.00066 0.03470 -0.00083 0.04119 62 23 H 1S -0.00065 0.00097 0.00885 -0.00282 0.00322 31 32 33 34 35 31 10 C 1S 1.21365 32 1PX -0.01843 1.03863 33 1PY -0.01613 0.01229 0.94817 34 1PZ 0.04706 0.02369 -0.02862 0.95107 35 11 H 1S 0.49300 -0.77114 -0.27895 0.20778 0.89251 36 12 H 1S 0.48801 0.56386 -0.25734 0.57262 -0.04682 37 13 C 1S 0.20402 0.00538 0.43518 -0.02100 -0.02782 38 1PX 0.00519 0.09871 0.00364 -0.00220 0.00221 39 1PY -0.43519 -0.00399 -0.73263 0.02047 0.04884 40 1PZ -0.02094 -0.00221 -0.02035 0.10237 0.01070 41 14 H 1S -0.02782 0.00218 -0.04884 0.01071 -0.04486 42 15 H 1S -0.02433 -0.00735 -0.04402 0.00174 0.05735 43 16 C 1S -0.00419 -0.00302 -0.02354 -0.00271 0.02787 44 1PX -0.00004 0.01089 0.00570 0.01779 -0.02497 45 1PY 0.00878 -0.00052 0.01911 0.02192 -0.02271 46 1PZ -0.01853 0.00540 -0.04865 0.02053 0.02501 47 17 H 1S 0.03839 0.00223 0.07523 -0.00262 -0.01791 48 18 C 1S -0.02055 -0.00323 -0.00992 0.01780 0.00239 49 1PX 0.00075 -0.01596 0.04551 0.02233 0.00417 50 1PY 0.00823 0.00002 -0.00659 -0.01918 -0.00045 51 1PZ -0.01696 -0.01638 0.02085 0.02873 0.00438 52 19 H 1S 0.00599 -0.00055 0.00275 -0.00613 0.01156 53 20 C 1S -0.01146 -0.01602 0.00966 0.02704 0.04321 54 1PX 0.01993 0.00045 -0.01157 -0.06711 -0.01013 55 1PY 0.00960 0.01792 -0.00273 -0.02293 -0.03520 56 1PZ -0.01799 -0.01722 0.02164 0.00146 0.06483 57 21 H 1S 0.04083 0.01931 -0.02507 -0.07423 -0.02240 58 22 C 1S 0.22863 0.12038 -0.16832 -0.43282 -0.03107 59 1PX -0.12812 0.08710 0.05485 0.24608 -0.00040 60 1PY 0.18955 0.07346 -0.01058 -0.31796 -0.02282 61 1PZ 0.35173 0.20815 -0.27500 -0.49040 -0.04233 62 23 H 1S -0.04285 -0.01842 0.02460 0.06989 -0.01211 36 37 38 39 40 36 12 H 1S 0.89710 37 13 C 1S -0.02433 1.21365 38 1PX -0.00733 -0.01842 1.03863 39 1PY 0.04402 0.01615 -0.01232 0.94819 40 1PZ 0.00174 0.04706 0.02368 0.02861 0.95105 41 14 H 1S 0.05732 0.49300 -0.77099 0.27929 0.20791 42 15 H 1S -0.05775 0.48801 0.56409 0.25720 0.57246 43 16 C 1S 0.01650 0.22863 0.12035 0.16821 -0.43288 44 1PX 0.02832 -0.12812 0.08714 -0.05480 0.24610 45 1PY 0.00058 -0.18943 -0.07339 -0.01042 0.31779 46 1PZ 0.06479 0.35180 0.20814 0.27486 -0.49059 47 17 H 1S -0.01075 -0.04285 -0.01841 -0.02458 0.06990 48 18 C 1S 0.00595 -0.01147 -0.01602 -0.00965 0.02704 49 1PX -0.00058 0.01993 0.00045 0.01156 -0.06711 50 1PY -0.00380 -0.00961 -0.01792 -0.00272 0.02295 51 1PZ 0.00545 -0.01799 -0.01721 -0.02163 0.00146 52 19 H 1S -0.00045 0.04083 0.01930 0.02505 -0.07424 53 20 C 1S 0.00141 -0.02055 -0.00322 0.00992 0.01780 54 1PX -0.07639 0.00075 -0.01597 -0.04549 0.02235 55 1PY 0.00605 -0.00823 -0.00002 -0.00659 0.01919 56 1PZ -0.06378 -0.01696 -0.01638 -0.02083 0.02873 57 21 H 1S -0.00612 0.00599 -0.00056 -0.00275 -0.00613 58 22 C 1S -0.02585 -0.00419 -0.00302 0.02354 -0.00272 59 1PX 0.05340 -0.00005 0.01089 -0.00571 0.01778 60 1PY -0.03361 -0.00879 0.00053 0.01913 -0.02192 61 1PZ -0.01278 -0.01853 0.00541 0.04864 0.02053 62 23 H 1S 0.00196 0.03839 0.00220 -0.07524 -0.00260 41 42 43 44 45 41 14 H 1S 0.89251 42 15 H 1S -0.04682 0.89710 43 16 C 1S -0.03107 -0.02585 1.24748 44 1PX -0.00039 0.05340 -0.02932 0.90299 45 1PY 0.02281 0.03360 0.05326 -0.01240 0.99782 46 1PZ -0.04233 -0.01280 0.00375 -0.01907 -0.01896 47 17 H 1S -0.01212 0.00197 0.55079 -0.10335 0.79153 48 18 C 1S 0.04321 0.00141 0.28067 0.34021 -0.22300 49 1PX -0.01014 -0.07638 -0.35236 0.08990 0.33692 50 1PY 0.03522 -0.00606 0.21661 0.30691 -0.03159 51 1PZ 0.06481 -0.06378 0.24818 0.60230 -0.11645 52 19 H 1S -0.02241 -0.00611 -0.04791 -0.04693 0.03699 53 20 C 1S 0.00240 0.00595 -0.01115 -0.02562 0.01403 54 1PX 0.00418 -0.00058 -0.01176 0.01852 0.02897 55 1PY 0.00046 0.00380 -0.02927 -0.04630 0.01812 56 1PZ 0.00439 0.00545 -0.00957 -0.00590 -0.00384 57 21 H 1S 0.01156 -0.00045 0.04210 0.07277 -0.02513 58 22 C 1S 0.02788 0.01649 -0.03517 0.03155 0.03015 59 1PX -0.02497 0.02832 0.03155 -0.20394 -0.06995 60 1PY 0.02273 -0.00058 -0.03015 0.06998 0.03547 61 1PZ 0.02502 0.06477 0.01276 -0.12033 -0.04376 62 23 H 1S -0.01791 -0.01074 0.01468 -0.02258 -0.01398 46 47 48 49 50 46 1PZ 0.93245 47 17 H 1S -0.07482 0.86188 48 18 C 1S -0.25647 -0.04620 1.22226 49 1PX 0.50382 0.06229 0.05505 0.96449 50 1PY -0.16984 -0.02955 0.03916 0.02955 0.94530 51 1PZ 0.08612 -0.02870 -0.02985 0.01899 -0.01206 52 19 H 1S 0.04207 -0.02400 0.56033 0.43179 0.40083 53 20 C 1S 0.01064 0.04826 0.28230 0.02242 -0.47789 54 1PX 0.01116 0.00491 0.02251 0.39660 -0.01592 55 1PY 0.02422 0.07393 0.47790 0.01580 -0.64440 56 1PZ 0.00419 0.00581 0.01939 0.26700 -0.00854 57 21 H 1S -0.02631 -0.02631 -0.04587 -0.00911 0.06931 58 22 C 1S 0.01275 0.01468 -0.01115 -0.01176 0.02927 59 1PX -0.12027 -0.02258 -0.02563 0.01854 0.04630 60 1PY 0.04374 0.01398 -0.01402 -0.02898 0.01811 61 1PZ -0.12781 -0.01073 0.01064 0.01118 -0.02422 62 23 H 1S -0.01072 0.01021 0.04826 0.00491 -0.07393 51 52 53 54 55 51 1PZ 1.01690 52 19 H 1S -0.53306 0.85993 53 20 C 1S 0.01952 -0.04587 1.22225 54 1PX 0.26698 -0.00912 0.05505 0.96450 55 1PY 0.00876 -0.06931 -0.03918 -0.02955 0.94531 56 1PZ 0.37089 -0.00883 -0.02984 0.01902 0.01208 57 21 H 1S -0.00884 -0.02506 0.56033 0.43174 -0.40105 58 22 C 1S -0.00957 0.04210 0.28068 -0.35242 -0.21648 59 1PX -0.00591 0.07278 0.34028 0.08972 -0.30678 60 1PY 0.00384 0.02511 0.22286 -0.33683 -0.03138 61 1PZ 0.00420 -0.02630 -0.25650 0.50395 0.16975 62 23 H 1S 0.00583 -0.02631 -0.04620 0.06229 0.02953 56 57 58 59 60 56 1PZ 1.01690 57 21 H 1S -0.53293 0.85992 58 22 C 1S 0.24823 -0.04791 1.24748 59 1PX 0.60241 -0.04694 -0.02932 0.90299 60 1PY 0.11633 -0.03697 -0.05326 0.01242 0.99782 61 1PZ 0.08613 0.04207 0.00377 -0.01908 0.01895 62 23 H 1S -0.02871 -0.02400 0.55079 -0.10353 -0.79153 61 62 61 1PZ 0.93244 62 23 H 1S -0.07464 0.86188 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.88356 2 1PX 0.00000 1.53768 3 1PY 0.00000 0.00000 1.19062 4 1PZ 0.00000 0.00000 0.00000 1.65268 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.23801 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.81535 7 1PY 0.00000 0.83822 8 1PZ 0.00000 0.00000 0.78573 9 3 O 1S 0.00000 0.00000 0.00000 1.91063 10 1PX 0.00000 0.00000 0.00000 0.00000 1.58643 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.25753 12 1PZ 0.00000 1.50866 13 4 C 1S 0.00000 0.00000 1.24874 14 1PX 0.00000 0.00000 0.00000 0.97889 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95407 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02346 17 5 H 1S 0.00000 0.82938 18 6 C 1S 0.00000 0.00000 1.24874 19 1PX 0.00000 0.00000 0.00000 0.97888 20 1PY 0.00000 0.00000 0.00000 0.00000 0.95410 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.02349 22 7 H 1S 0.00000 0.82938 23 8 C 1S 0.00000 0.00000 1.23800 24 1PX 0.00000 0.00000 0.00000 0.81537 25 1PY 0.00000 0.00000 0.00000 0.00000 0.83820 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.78573 27 9 O 1S 0.00000 1.91063 28 1PX 0.00000 0.00000 1.58631 29 1PY 0.00000 0.00000 0.00000 1.25768 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.50863 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.21365 32 1PX 0.00000 1.03863 33 1PY 0.00000 0.00000 0.94817 34 1PZ 0.00000 0.00000 0.00000 0.95107 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.89251 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.89710 37 13 C 1S 0.00000 1.21365 38 1PX 0.00000 0.00000 1.03863 39 1PY 0.00000 0.00000 0.00000 0.94819 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.95105 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 H 1S 0.89251 42 15 H 1S 0.00000 0.89710 43 16 C 1S 0.00000 0.00000 1.24748 44 1PX 0.00000 0.00000 0.00000 0.90299 45 1PY 0.00000 0.00000 0.00000 0.00000 0.99782 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.93245 47 17 H 1S 0.00000 0.86188 48 18 C 1S 0.00000 0.00000 1.22226 49 1PX 0.00000 0.00000 0.00000 0.96449 50 1PY 0.00000 0.00000 0.00000 0.00000 0.94530 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.01690 52 19 H 1S 0.00000 0.85993 53 20 C 1S 0.00000 0.00000 1.22225 54 1PX 0.00000 0.00000 0.00000 0.96450 55 1PY 0.00000 0.00000 0.00000 0.00000 0.94531 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.01690 57 21 H 1S 0.00000 0.85992 58 22 C 1S 0.00000 0.00000 1.24748 59 1PX 0.00000 0.00000 0.00000 0.90299 60 1PY 0.00000 0.00000 0.00000 0.00000 0.99782 61 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 1PZ 0.93244 62 23 H 1S 0.00000 0.86188 Gross orbital populations: 1 1 1 O 1S 1.88356 2 1PX 1.53768 3 1PY 1.19062 4 1PZ 1.65268 5 2 C 1S 1.23801 6 1PX 0.81535 7 1PY 0.83822 8 1PZ 0.78573 9 3 O 1S 1.91063 10 1PX 1.58643 11 1PY 1.25753 12 1PZ 1.50866 13 4 C 1S 1.24874 14 1PX 0.97889 15 1PY 0.95407 16 1PZ 1.02346 17 5 H 1S 0.82938 18 6 C 1S 1.24874 19 1PX 0.97888 20 1PY 0.95410 21 1PZ 1.02349 22 7 H 1S 0.82938 23 8 C 1S 1.23800 24 1PX 0.81537 25 1PY 0.83820 26 1PZ 0.78573 27 9 O 1S 1.91063 28 1PX 1.58631 29 1PY 1.25768 30 1PZ 1.50863 31 10 C 1S 1.21365 32 1PX 1.03863 33 1PY 0.94817 34 1PZ 0.95107 35 11 H 1S 0.89251 36 12 H 1S 0.89710 37 13 C 1S 1.21365 38 1PX 1.03863 39 1PY 0.94819 40 1PZ 0.95105 41 14 H 1S 0.89251 42 15 H 1S 0.89710 43 16 C 1S 1.24748 44 1PX 0.90299 45 1PY 0.99782 46 1PZ 0.93245 47 17 H 1S 0.86188 48 18 C 1S 1.22226 49 1PX 0.96449 50 1PY 0.94530 51 1PZ 1.01690 52 19 H 1S 0.85993 53 20 C 1S 1.22225 54 1PX 0.96450 55 1PY 0.94531 56 1PZ 1.01690 57 21 H 1S 0.85992 58 22 C 1S 1.24748 59 1PX 0.90299 60 1PY 0.99782 61 1PZ 0.93244 62 23 H 1S 0.86188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264535 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.677299 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.263253 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205159 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829377 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205205 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829376 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.677290 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263253 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151512 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892507 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897102 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151510 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892507 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897105 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080737 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861883 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148953 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859926 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.148973 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859925 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.080728 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861885 Mulliken charges: 1 1 O -0.264535 2 C 0.322701 3 O -0.263253 4 C -0.205159 5 H 0.170623 6 C -0.205205 7 H 0.170624 8 C 0.322710 9 O -0.263253 10 C -0.151512 11 H 0.107493 12 H 0.102898 13 C -0.151510 14 H 0.107493 15 H 0.102895 16 C -0.080737 17 H 0.138117 18 C -0.148953 19 H 0.140074 20 C -0.148973 21 H 0.140075 22 C -0.080728 23 H 0.138115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264535 2 C 0.322701 3 O -0.263253 4 C -0.034537 6 C -0.034580 8 C 0.322710 9 O -0.263253 10 C 0.058878 13 C 0.058878 16 C 0.057380 18 C -0.008879 20 C -0.008898 22 C 0.057387 APT charges: 1 1 O -0.819599 2 C 1.154950 3 O -0.718132 4 C -0.135922 5 H 0.094434 6 C -0.136097 7 H 0.094453 8 C 1.155032 9 O -0.718156 10 C -0.063162 11 H 0.057107 12 H 0.058139 13 C -0.063144 14 H 0.057112 15 H 0.058133 16 C -0.119604 17 H 0.098383 18 C -0.157023 19 H 0.140653 20 C -0.157085 21 H 0.140655 22 C -0.119520 23 H 0.098374 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.819599 2 C 1.154950 3 O -0.718132 4 C -0.041488 6 C -0.041645 8 C 1.155032 9 O -0.718156 10 C 0.052084 13 C 0.052101 16 C -0.021221 18 C -0.016370 20 C -0.016430 22 C -0.021146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2716 Y= -0.0004 Z= -1.7790 Tot= 5.5637 N-N= 4.705591543702D+02 E-N=-8.432697390365D+02 KE=-4.715046889545D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555561 -1.376118 2 O -1.456668 -1.327817 3 O -1.444574 -1.217897 4 O -1.369119 -1.145831 5 O -1.232388 -1.113419 6 O -1.190122 -1.112246 7 O -1.181085 -1.101754 8 O -0.971648 -0.881518 9 O -0.892347 -0.842378 10 O -0.869468 -0.816808 11 O -0.832274 -0.754369 12 O -0.810292 -0.749301 13 O -0.679675 -0.639157 14 O -0.664245 -0.629685 15 O -0.654386 -0.615133 16 O -0.646803 -0.643066 17 O -0.632041 -0.595796 18 O -0.590506 -0.525201 19 O -0.583286 -0.553989 20 O -0.570264 -0.509089 21 O -0.555324 -0.523293 22 O -0.548269 -0.514527 23 O -0.542764 -0.508643 24 O -0.529832 -0.514936 25 O -0.523247 -0.511965 26 O -0.480187 -0.473183 27 O -0.469637 -0.493683 28 O -0.455370 -0.453507 29 O -0.455305 -0.425565 30 O -0.445449 -0.442836 31 O -0.432454 -0.396186 32 O -0.425439 -0.394446 33 O -0.366699 -0.382898 34 O -0.342741 -0.388994 35 V -0.040457 -0.296907 36 V -0.020119 -0.296944 37 V 0.033847 -0.254346 38 V 0.052594 -0.227814 39 V 0.063100 -0.248695 40 V 0.067016 -0.244166 41 V 0.093143 -0.254176 42 V 0.106059 -0.202542 43 V 0.115641 -0.250964 44 V 0.118899 -0.254759 45 V 0.123465 -0.291255 46 V 0.127545 -0.301549 47 V 0.132489 -0.283547 48 V 0.138319 -0.200423 49 V 0.143073 -0.212379 50 V 0.146724 -0.270030 51 V 0.147403 -0.259356 52 V 0.154500 -0.248416 53 V 0.155347 -0.274840 54 V 0.157698 -0.249787 55 V 0.158962 -0.262715 56 V 0.163878 -0.209442 57 V 0.175674 -0.215831 58 V 0.181715 -0.167720 59 V 0.190909 -0.185494 60 V 0.195317 -0.111868 61 V 0.226267 -0.079684 62 V 0.229789 -0.088317 Total kinetic energy from orbitals=-4.715046889545D+01 Exact polarizability: 112.809 0.004 122.738 -7.073 -0.001 70.262 Approx polarizability: 87.613 0.006 117.868 -8.112 -0.002 51.673 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1081 -1.7873 -1.5859 -0.0047 0.0509 0.8694 Low frequencies --- 1.9768 60.8343 123.8571 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3383584 16.5322429 8.9838927 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1081 60.8343 123.8571 Red. masses -- 7.0428 4.4892 7.1645 Frc consts -- 2.7367 0.0098 0.0648 IR Inten -- 96.9886 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 3 8 -0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 4 6 0.25 0.12 0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 5 1 -0.28 -0.12 -0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 6 6 0.25 -0.12 0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 7 1 -0.28 0.12 -0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 8 6 0.02 0.00 -0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 9 8 -0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 10 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 11 1 0.02 0.01 0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 12 1 0.07 -0.03 -0.08 -0.19 0.15 0.12 0.02 0.09 0.05 13 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 14 1 0.02 -0.01 0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 15 1 0.07 0.03 -0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 16 6 -0.32 -0.07 -0.16 0.10 0.04 -0.12 -0.15 0.06 -0.03 17 1 -0.04 -0.02 -0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 18 6 0.05 -0.09 -0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 19 1 0.18 0.05 0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 20 6 0.05 0.09 -0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 21 1 0.18 -0.05 0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 22 6 -0.32 0.07 -0.16 -0.09 0.04 0.12 0.15 0.06 0.03 23 1 -0.04 0.02 -0.05 -0.16 0.04 0.22 0.30 0.04 0.05 4 5 6 A A A Frequencies -- 139.2156 167.4884 218.9450 Red. masses -- 8.3666 14.3996 4.4343 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1504 0.3666 0.2172 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 2 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 3 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 4 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 5 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 6 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 7 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 8 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 9 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 10 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 11 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 12 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 13 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 14 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 15 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 16 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 17 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 18 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 19 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 20 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 21 1 -0.05 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 22 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 23 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 7 8 9 A A A Frequencies -- 234.7325 257.8475 359.4496 Red. masses -- 3.8325 1.9109 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3480 0.1318 2.8058 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 2 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 3 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 4 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 5 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 6 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 7 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 8 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 9 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 10 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 11 1 -0.15 -0.01 -0.26 0.27 -0.11 0.28 0.20 0.00 0.24 12 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 13 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 14 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 15 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 16 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 17 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 18 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 19 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 20 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 21 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 22 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 23 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 10 11 12 A A A Frequencies -- 390.6262 446.6153 500.8145 Red. masses -- 11.0361 7.0448 2.1239 Frc consts -- 0.9922 0.8279 0.3139 IR Inten -- 19.5868 0.0297 0.0482 Atom AN X Y Z X Y Z X Y Z 1 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 2 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 0.01 -0.02 0.04 3 8 0.31 0.28 -0.25 0.02 0.01 -0.15 0.02 0.01 -0.03 4 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 0.01 0.04 5 1 -0.20 0.02 0.12 0.10 0.17 0.34 0.02 0.07 0.09 6 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 0.01 -0.04 7 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 -0.02 0.07 -0.09 8 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 -0.01 -0.02 -0.04 9 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 -0.02 0.01 0.03 10 6 0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 -0.02 11 1 0.06 -0.01 0.05 0.05 0.03 -0.05 0.08 -0.04 0.11 12 1 0.10 0.01 -0.08 0.04 0.14 0.04 0.17 0.01 -0.16 13 6 0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 0.02 14 1 0.06 0.01 0.05 -0.05 0.03 0.05 -0.08 -0.04 -0.11 15 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 -0.17 0.01 0.16 16 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 0.08 0.03 0.07 17 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 0.10 0.03 0.08 18 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 -0.02 -0.13 19 1 0.15 0.00 0.13 0.14 0.04 0.18 -0.42 -0.06 -0.40 20 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 -0.02 0.13 21 1 0.15 0.00 0.13 -0.14 0.04 -0.18 0.42 -0.06 0.40 22 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 -0.08 0.03 -0.07 23 1 -0.12 0.03 -0.10 0.02 0.01 0.05 -0.10 0.03 -0.08 13 14 15 A A A Frequencies -- 554.9108 581.9242 601.5095 Red. masses -- 6.2304 5.5740 5.5631 Frc consts -- 1.1303 1.1121 1.1859 IR Inten -- 17.4543 0.4701 1.3385 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 2 6 -0.23 -0.13 0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 3 8 0.18 0.10 -0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 4 6 -0.19 0.14 0.01 -0.06 0.01 -0.02 0.04 -0.01 0.04 5 1 -0.35 0.34 0.10 -0.04 0.03 0.00 0.03 0.00 0.04 6 6 0.19 0.14 -0.01 0.05 0.01 0.02 0.04 0.01 0.04 7 1 0.35 0.34 -0.10 0.04 0.03 0.00 0.03 0.00 0.04 8 6 0.23 -0.13 -0.06 0.07 -0.01 0.03 0.09 0.00 0.09 9 8 -0.18 0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 10 6 -0.02 -0.05 0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 11 1 -0.03 -0.02 0.04 0.02 0.19 -0.32 0.12 0.02 0.08 12 1 -0.05 -0.05 0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 13 6 0.02 -0.05 -0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 14 1 0.03 -0.02 -0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 15 1 0.05 -0.05 -0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 16 6 0.01 0.00 -0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 17 1 0.01 0.01 0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 18 6 0.05 0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 19 1 0.15 0.00 0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 20 6 -0.05 0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 21 1 -0.15 0.00 -0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 22 6 -0.01 0.00 0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 23 1 -0.01 0.01 -0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 16 17 18 A A A Frequencies -- 674.2443 698.0933 734.5394 Red. masses -- 6.7829 12.1759 6.0659 Frc consts -- 1.8168 3.4960 1.9283 IR Inten -- 9.2688 0.8712 4.8230 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 0.03 0.00 2 6 0.27 -0.03 0.33 0.05 0.39 0.04 0.09 0.06 0.30 3 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 4 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 5 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 6 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 7 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 8 6 0.27 0.03 0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 9 8 -0.05 0.05 -0.08 -0.13 -0.38 0.07 0.09 0.11 0.02 10 6 -0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 11 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 12 1 0.05 0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 13 6 -0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 14 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 15 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 16 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 0.02 17 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 18 6 0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 19 1 -0.07 0.06 -0.07 0.02 0.01 0.01 0.03 0.00 0.03 20 6 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 21 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 22 6 -0.02 0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 23 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 19 20 21 A A A Frequencies -- 771.5622 802.3346 819.7790 Red. masses -- 5.8257 1.1455 1.2140 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5716 72.1022 0.3774 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.25 0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 3 8 -0.03 0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.24 0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 5 1 0.24 -0.22 0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 6 6 -0.02 -0.24 -0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 7 1 -0.24 -0.22 -0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 8 6 0.25 0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 9 8 0.03 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 11 1 0.01 0.03 0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 12 1 0.05 0.02 -0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 13 6 0.02 0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 14 1 -0.01 0.03 -0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 15 1 -0.05 0.02 0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 16 6 0.02 -0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 17 1 -0.19 -0.06 -0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 18 6 0.04 0.03 -0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 19 1 -0.01 0.01 -0.07 0.33 0.06 0.32 0.05 -0.03 0.04 20 6 -0.04 0.03 0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 21 1 0.01 0.01 0.07 0.33 -0.06 0.32 0.05 0.03 0.04 22 6 -0.02 -0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 23 1 0.19 -0.06 0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 22 23 24 A A A Frequencies -- 877.5791 891.9277 971.0797 Red. masses -- 1.5090 1.1532 1.4852 Frc consts -- 0.6847 0.5405 0.8252 IR Inten -- 1.2859 13.6373 1.0186 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 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 3 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 5 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 6 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 7 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 8 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 9 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 11 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 12 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 13 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 14 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 15 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 16 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 17 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 18 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 19 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 20 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 21 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 22 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 23 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 25 26 27 A A A Frequencies -- 976.7564 984.8493 996.8583 Red. masses -- 1.3221 1.4603 2.0542 Frc consts -- 0.7432 0.8345 1.2027 IR Inten -- 0.0543 2.7308 0.1069 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 3 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 -0.01 -0.04 5 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 0.29 0.11 0.22 6 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 -0.01 0.04 7 1 0.26 -0.17 0.23 0.24 -0.13 0.22 -0.29 0.11 -0.22 8 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 9 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.03 0.03 -0.03 0.01 0.00 0.00 0.06 0.05 -0.03 11 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 -0.02 0.11 -0.18 12 1 -0.03 -0.15 -0.06 -0.03 -0.01 0.04 -0.08 0.14 0.13 13 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 -0.06 0.05 0.03 14 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 0.02 0.11 0.18 15 1 -0.03 0.15 -0.06 0.03 -0.01 -0.04 0.08 0.14 -0.13 16 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 -0.02 -0.14 -0.01 17 1 0.37 0.05 0.28 0.15 0.03 0.07 0.34 -0.05 0.28 18 6 0.02 0.00 0.05 0.10 0.01 0.09 0.07 0.07 -0.07 19 1 -0.20 0.00 -0.14 -0.41 -0.04 -0.39 -0.02 0.11 -0.11 20 6 0.02 0.00 0.05 -0.10 0.01 -0.09 -0.07 0.07 0.07 21 1 -0.20 0.00 -0.13 0.41 -0.04 0.39 0.02 0.11 0.11 22 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 0.02 -0.14 0.01 23 1 0.37 -0.05 0.28 -0.15 0.03 -0.07 -0.34 -0.05 -0.28 28 29 30 A A A Frequencies -- 1059.1520 1063.8555 1068.9919 Red. masses -- 1.6384 2.0731 2.1178 Frc consts -- 1.0829 1.3824 1.4259 IR Inten -- 0.0552 1.9148 19.0219 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 2 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 3 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 4 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 5 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 6 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 7 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 8 6 0.00 0.00 0.03 0.00 0.01 -0.01 -0.03 -0.03 0.05 9 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 10 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 11 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 12 1 -0.21 -0.05 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 13 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 14 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 15 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 16 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 17 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 18 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 19 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 20 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 21 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 22 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 23 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.9806 1099.5811 1101.8528 Red. masses -- 1.1740 5.1285 1.6993 Frc consts -- 0.8308 3.6534 1.2155 IR Inten -- 3.2042 2.8658 9.3735 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 -0.01 0.23 0.00 -0.17 0.00 -0.03 0.00 2 6 -0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 0.01 0.00 3 8 -0.01 0.03 0.01 0.06 -0.13 -0.04 0.00 0.01 0.00 4 6 0.05 0.03 -0.03 -0.23 -0.01 0.20 0.04 0.02 0.01 5 1 -0.32 0.56 0.22 -0.36 0.22 0.33 -0.11 -0.09 -0.14 6 6 0.05 -0.03 -0.03 -0.23 0.01 0.20 -0.04 0.02 -0.01 7 1 -0.32 -0.56 0.22 -0.36 -0.22 0.33 0.11 -0.09 0.14 8 6 -0.03 0.00 0.00 0.01 0.07 -0.04 0.00 0.01 0.00 9 8 -0.01 -0.03 0.01 0.06 0.13 -0.04 0.00 0.01 0.00 10 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 0.01 0.10 11 1 0.02 -0.03 -0.03 -0.01 0.00 0.01 -0.07 0.26 0.12 12 1 -0.01 0.11 0.05 0.00 -0.10 -0.04 -0.12 0.17 0.27 13 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 0.01 -0.10 14 1 0.02 0.03 -0.03 -0.01 0.00 0.01 0.07 0.26 -0.12 15 1 -0.01 -0.11 0.04 0.00 0.10 -0.04 0.12 0.17 -0.27 16 6 0.01 0.01 0.02 -0.01 -0.02 -0.02 0.06 -0.08 0.08 17 1 -0.13 -0.01 0.04 0.15 0.00 -0.09 -0.15 -0.11 0.02 18 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 0.01 19 1 0.01 0.00 0.01 -0.01 -0.03 -0.02 -0.15 0.36 0.20 20 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 -0.01 21 1 0.01 0.00 0.01 -0.01 0.03 -0.02 0.15 0.36 -0.20 22 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.06 -0.08 -0.08 23 1 -0.13 0.01 0.04 0.15 0.00 -0.09 0.15 -0.11 -0.02 34 35 36 A A A Frequencies -- 1160.6271 1167.5028 1182.3638 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9209 0.9287 1.0089 IR Inten -- 1.3482 3.2304 0.6747 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 5 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 7 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 8 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 11 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 12 1 -0.09 0.38 0.29 -0.02 0.51 0.17 -0.05 0.10 0.12 13 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 14 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 15 1 -0.09 -0.39 0.29 0.02 0.51 -0.17 -0.05 -0.10 0.12 16 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 17 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 18 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 19 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 20 6 -0.03 0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 21 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 22 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 23 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 37 38 39 A A A Frequencies -- 1198.7035 1203.0950 1208.2734 Red. masses -- 1.4770 1.5013 2.0286 Frc consts -- 1.2504 1.2803 1.7449 IR Inten -- 91.9566 0.8583 162.7966 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 2 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 3 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 4 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 5 1 -0.11 0.12 0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 6 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 7 1 0.11 0.12 -0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 8 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 9 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 10 6 -0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 11 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 12 1 0.01 -0.04 -0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 13 6 0.01 -0.01 0.01 0.00 0.04 0.03 0.01 -0.01 0.01 14 1 -0.03 -0.18 0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 15 1 -0.01 -0.04 0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 16 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 17 1 0.31 -0.01 -0.47 -0.11 0.10 0.21 0.25 -0.01 -0.42 18 6 0.00 0.02 -0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 19 1 -0.11 0.27 0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 20 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 21 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 22 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 23 1 -0.31 -0.01 0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 40 41 42 A A A Frequencies -- 1242.7654 1303.9886 1335.8934 Red. masses -- 1.1072 2.6345 1.3208 Frc consts -- 1.0076 2.6393 1.3887 IR Inten -- 3.2041 0.0540 0.0014 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 -0.17 0.09 0.16 0.01 0.00 -0.01 5 1 0.05 0.00 0.02 0.21 -0.57 -0.21 -0.02 0.03 0.00 6 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 -0.01 0.00 0.01 7 1 0.05 0.00 0.02 -0.21 -0.57 0.21 0.02 0.03 0.00 8 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 10 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.01 11 1 -0.06 0.40 0.28 -0.01 0.05 0.02 -0.05 0.23 0.16 12 1 -0.07 0.36 0.22 0.02 0.03 0.00 -0.02 0.22 0.12 13 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 0.01 14 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 0.05 0.23 -0.16 15 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 0.02 0.22 -0.12 16 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.07 17 1 0.12 0.01 -0.23 0.03 0.00 0.00 0.20 -0.02 -0.31 18 6 0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 0.06 0.02 19 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 0.18 -0.39 -0.14 20 6 0.02 0.01 -0.02 0.00 0.01 0.00 0.03 0.06 -0.02 21 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 -0.18 -0.39 0.14 22 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 -0.07 23 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 -0.02 0.31 43 44 45 A A A Frequencies -- 1391.5425 1401.5497 1409.4298 Red. masses -- 8.1509 1.1166 3.5028 Frc consts -- 9.2993 1.2923 4.0997 IR Inten -- 220.4089 5.3844 1.5296 Atom AN X Y Z X Y Z X Y Z 1 8 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 0.01 0.02 6 6 0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.23 0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 0.02 8 6 -0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.02 -0.01 -0.01 -0.06 0.03 -0.03 0.29 0.12 11 1 0.06 -0.04 0.13 -0.23 0.24 -0.39 0.05 -0.27 -0.27 12 1 -0.10 -0.08 0.05 0.35 0.25 -0.19 0.07 -0.19 -0.19 13 6 0.00 -0.02 -0.01 0.01 -0.06 -0.03 -0.03 -0.29 0.12 14 1 0.06 0.04 0.13 0.23 0.24 0.39 0.05 0.27 -0.27 15 1 -0.10 0.08 0.05 -0.35 0.25 0.19 0.07 0.19 -0.19 16 6 0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 0.09 -0.04 17 1 0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 0.07 -0.35 18 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 -0.01 19 1 0.00 0.00 0.02 -0.03 0.06 0.02 -0.04 0.11 -0.01 20 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 -0.01 21 1 0.00 0.00 0.02 0.03 0.06 -0.02 -0.04 -0.11 -0.01 22 6 0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 -0.09 -0.04 23 1 0.01 0.01 -0.02 0.00 0.02 0.01 0.14 -0.07 -0.35 46 47 48 A A A Frequencies -- 1415.2069 1442.4154 1470.7685 Red. masses -- 1.1211 2.2878 6.0536 Frc consts -- 1.3229 2.8044 7.7154 IR Inten -- 3.2389 2.8755 95.6984 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 5 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 7 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 8 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 11 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 12 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 13 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 14 1 0.23 0.23 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 15 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 16 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 -0.02 0.06 0.18 17 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 18 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 19 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 20 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 21 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 22 6 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 23 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 49 50 51 A A A Frequencies -- 1544.1360 1665.7128 1691.8014 Red. masses -- 4.5786 9.5869 8.3911 Frc consts -- 6.4321 15.6722 14.1504 IR Inten -- 1.9068 14.3386 17.1332 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 5 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 6 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 7 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 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 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 11 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 12 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 13 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 14 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 15 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 16 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 17 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 18 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 19 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 20 6 0.09 -0.24 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 21 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 22 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 23 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 52 53 54 A A A Frequencies -- 2098.6441 2176.0231 2980.7165 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1406 35.9077 5.6898 IR Inten -- 632.3489 202.2898 0.0432 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 3 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 4 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 5 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 6 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 8 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 9 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 11 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 12 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 14 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 15 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 3003.3917 3071.9292 3073.1663 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8261 5.8519 IR Inten -- 17.0958 11.7063 4.7077 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 11 1 0.38 0.16 -0.14 0.51 0.18 -0.14 -0.48 -0.17 0.13 12 1 0.34 -0.19 0.39 -0.30 0.14 -0.30 0.30 -0.14 0.30 13 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 14 1 0.38 -0.16 -0.14 0.49 -0.18 -0.13 0.50 -0.18 -0.14 15 1 0.34 0.19 0.39 -0.29 -0.13 -0.29 -0.31 -0.14 -0.31 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2109 3166.3782 3186.6557 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6942 4.6787 32.5291 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.06 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 17 1 0.10 -0.69 0.07 -0.10 0.67 -0.07 0.02 -0.11 0.01 18 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 0.03 -0.04 19 1 0.06 0.06 -0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 20 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 21 1 -0.06 0.06 0.07 -0.08 0.08 0.10 0.39 -0.35 -0.46 22 6 0.01 0.05 0.00 0.01 0.05 0.00 0.00 0.01 0.00 23 1 -0.10 -0.68 -0.07 -0.10 -0.68 -0.07 -0.02 -0.11 -0.01 61 62 63 A A A Frequencies -- 3196.8560 3224.5042 3230.6012 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2448 46.3310 82.8247 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 5 1 -0.01 -0.02 0.02 0.24 0.42 -0.52 -0.23 -0.41 0.52 6 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 7 1 -0.01 0.02 0.02 -0.24 0.41 0.52 -0.23 0.42 0.52 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.14 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 18 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 20 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 22 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.14 -0.01 0.00 0.01 0.00 0.00 0.02 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.173842048.887952672.12417 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22010 0.88084 0.67540 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.1 (Joules/Mol) 116.27799 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.53 178.20 200.30 240.98 315.01 (Kelvin) 337.73 370.98 517.17 562.02 642.58 720.56 798.39 837.26 865.44 970.09 1004.40 1056.84 1110.10 1154.38 1179.48 1262.64 1283.28 1397.17 1405.33 1416.98 1434.25 1523.88 1530.65 1538.04 1576.87 1582.05 1585.32 1669.88 1679.77 1701.16 1724.66 1730.98 1738.43 1788.06 1876.15 1922.05 2002.12 2016.51 2027.85 2036.16 2075.31 2116.11 2221.66 2396.59 2434.12 3019.48 3130.81 4288.58 4321.21 4419.82 4421.60 4554.03 4555.71 4584.88 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.397 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165118D-68 -68.782205 -158.376879 Total V=0 0.281874D+17 16.450056 37.877653 Vib (Bot) 0.173555D-82 -82.760564 -190.563240 Vib (Bot) 1 0.339418D+01 0.530735 1.222063 Vib (Bot) 2 0.164845D+01 0.217076 0.499835 Vib (Bot) 3 0.146089D+01 0.164617 0.379046 Vib (Bot) 4 0.120420D+01 0.080700 0.185818 Vib (Bot) 5 0.903839D+00 -0.043909 -0.101104 Vib (Bot) 6 0.837324D+00 -0.077107 -0.177545 Vib (Bot) 7 0.754076D+00 -0.122585 -0.282262 Vib (Bot) 8 0.510107D+00 -0.292339 -0.673135 Vib (Bot) 9 0.459392D+00 -0.337816 -0.777851 Vib (Bot) 10 0.385024D+00 -0.414513 -0.954450 Vib (Bot) 11 0.327934D+00 -0.484213 -1.114942 Vib (Bot) 12 0.281472D+00 -0.550565 -1.267722 Vib (Bot) 13 0.261354D+00 -0.582770 -1.341878 Vib (Bot) 14 0.247856D+00 -0.605800 -1.394906 Vib (V=0) 0.296276D+03 2.471697 5.691292 Vib (V=0) 1 0.393081D+01 0.594482 1.368846 Vib (V=0) 2 0.222261D+01 0.346863 0.798682 Vib (V=0) 3 0.204408D+01 0.310499 0.714950 Vib (V=0) 4 0.180388D+01 0.256208 0.589940 Vib (V=0) 5 0.153292D+01 0.185520 0.427175 Vib (V=0) 6 0.147525D+01 0.168865 0.388827 Vib (V=0) 7 0.140478D+01 0.147609 0.339882 Vib (V=0) 8 0.121429D+01 0.084322 0.194159 Vib (V=0) 9 0.117900D+01 0.071514 0.164667 Vib (V=0) 10 0.113107D+01 0.053488 0.123160 Vib (V=0) 11 0.109795D+01 0.040581 0.093442 Vib (V=0) 12 0.107378D+01 0.030916 0.071188 Vib (V=0) 13 0.106419D+01 0.027018 0.062210 Vib (V=0) 14 0.105806D+01 0.024511 0.056439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101869D+07 6.008043 13.834031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000004148 -0.000000267 0.000006359 2 6 0.000000947 0.000004788 0.000000736 3 8 -0.000000171 -0.000001623 -0.000002892 4 6 -0.000015931 -0.000009003 -0.000001589 5 1 0.000002607 0.000002816 0.000002418 6 6 -0.000009725 0.000005844 -0.000012932 7 1 0.000001721 -0.000003786 -0.000000210 8 6 0.000014372 0.000003399 0.000000148 9 8 -0.000004896 0.000000950 -0.000002629 10 6 0.000008638 -0.000000568 0.000006545 11 1 0.000003049 0.000005354 0.000002482 12 1 -0.000000114 -0.000003854 0.000000464 13 6 0.000000833 -0.000004630 0.000006527 14 1 -0.000002828 -0.000000355 -0.000000450 15 1 -0.000000012 0.000000002 -0.000000654 16 6 0.000007538 0.000001956 -0.000006042 17 1 0.000001767 -0.000000822 -0.000000269 18 6 -0.000004074 0.000005821 0.000004794 19 1 -0.000001237 0.000000032 -0.000000174 20 6 -0.000003735 -0.000001157 -0.000006055 21 1 -0.000001411 -0.000000372 -0.000000208 22 6 0.000003441 -0.000005687 0.000004448 23 1 0.000003368 0.000001161 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015931 RMS 0.000004773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006571 RMS 0.000001939 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 --- -0.06619 0.00141 0.00346 0.00696 0.00729 Eigenvalues --- 0.01005 0.01154 0.01196 0.01651 0.01682 Eigenvalues --- 0.01897 0.02137 0.02288 0.02469 0.02586 Eigenvalues --- 0.02814 0.03208 0.03408 0.03496 0.03628 Eigenvalues --- 0.03745 0.03779 0.04258 0.04611 0.04938 Eigenvalues --- 0.04993 0.05802 0.06145 0.06515 0.07865 Eigenvalues --- 0.08426 0.08692 0.09905 0.11046 0.11052 Eigenvalues --- 0.11948 0.12480 0.15232 0.16155 0.22340 Eigenvalues --- 0.27579 0.29704 0.30681 0.31470 0.31728 Eigenvalues --- 0.33676 0.34423 0.35187 0.35461 0.36307 Eigenvalues --- 0.36874 0.37175 0.37466 0.37934 0.39048 Eigenvalues --- 0.39722 0.40733 0.49865 0.53012 0.59652 Eigenvalues --- 0.67343 1.17334 1.18321 Eigenvectors required to have negative eigenvalues: R7 R10 R6 D16 R21 1 0.57079 0.53602 -0.14691 -0.14099 -0.12991 R23 R25 D12 D83 D69 1 0.12883 -0.12860 0.12455 -0.11933 -0.11871 Angle between quadratic step and forces= 71.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009749 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 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R2 2.66381 0.00001 0.00000 0.00001 0.00001 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.81229 0.00000 0.00000 -0.00002 -0.00002 2.81227 R5 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R6 2.66469 0.00000 0.00000 0.00003 0.00003 2.66472 R7 4.10148 0.00001 0.00000 -0.00003 -0.00003 4.10145 R8 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R9 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R10 4.10159 0.00000 0.00000 -0.00014 -0.00014 4.10145 R11 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R12 4.56570 0.00001 0.00000 0.00034 0.00034 4.56603 R13 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R14 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R15 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R16 2.81523 0.00001 0.00000 0.00002 0.00002 2.81524 R17 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.81523 0.00001 0.00000 0.00002 0.00002 2.81524 R20 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R21 2.63498 0.00000 0.00000 0.00001 0.00001 2.63499 R22 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R23 2.63951 0.00000 0.00000 -0.00002 -0.00002 2.63950 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.63495 0.00000 0.00000 0.00004 0.00004 2.63499 R26 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A1 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 A2 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A3 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A4 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A5 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A6 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A7 1.73820 0.00000 0.00000 -0.00004 -0.00004 1.73816 A8 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A9 1.56419 0.00000 0.00000 0.00004 0.00004 1.56423 A10 1.87523 0.00000 0.00000 -0.00007 -0.00007 1.87516 A11 2.19875 0.00000 0.00000 0.00003 0.00003 2.19878 A12 1.86729 0.00000 0.00000 -0.00002 -0.00002 1.86726 A13 1.87510 0.00000 0.00000 0.00006 0.00006 1.87516 A14 2.10159 0.00000 0.00000 -0.00004 -0.00004 2.10155 A15 1.56416 0.00000 0.00000 0.00007 0.00007 1.56423 A16 1.73824 0.00000 0.00000 -0.00008 -0.00008 1.73816 A17 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A18 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A19 1.53866 0.00000 0.00000 0.00007 0.00007 1.53872 A20 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A21 1.61168 0.00000 0.00000 0.00010 0.00010 1.61178 A22 1.55805 0.00000 0.00000 -0.00006 -0.00006 1.55799 A23 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A24 1.92034 0.00000 0.00000 -0.00004 -0.00004 1.92031 A25 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A26 1.90509 0.00000 0.00000 0.00005 0.00005 1.90514 A27 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A28 1.98128 0.00000 0.00000 -0.00002 -0.00002 1.98125 A29 1.86458 0.00000 0.00000 -0.00020 -0.00020 1.86438 A30 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A31 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A32 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A33 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A34 1.92418 0.00000 0.00000 -0.00003 -0.00003 1.92416 A35 1.87299 0.00000 0.00000 0.00000 0.00000 1.87300 A36 1.74178 0.00000 0.00000 0.00006 0.00006 1.74184 A37 1.70262 0.00000 0.00000 0.00002 0.00002 1.70263 A38 1.61856 0.00000 0.00000 -0.00004 -0.00004 1.61852 A39 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A40 2.08903 0.00000 0.00000 0.00003 0.00003 2.08907 A41 2.10283 0.00000 0.00000 -0.00002 -0.00002 2.10281 A42 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A43 2.06154 0.00000 0.00000 -0.00002 -0.00002 2.06152 A44 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A45 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A46 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A47 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A48 1.74170 0.00000 0.00000 0.00013 0.00013 1.74184 A49 1.61860 0.00000 0.00000 -0.00007 -0.00007 1.61852 A50 1.70257 0.00000 0.00000 0.00007 0.00007 1.70263 A51 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A52 2.02209 0.00000 0.00000 -0.00001 -0.00001 2.02209 A53 2.10285 0.00000 0.00000 -0.00003 -0.00003 2.10281 D1 3.12325 0.00000 0.00000 -0.00009 -0.00009 3.12316 D2 -0.01606 0.00000 0.00000 -0.00007 -0.00007 -0.01613 D3 0.01609 0.00000 0.00000 0.00004 0.00004 0.01613 D4 -3.12328 0.00000 0.00000 0.00013 0.00013 -3.12316 D5 1.61906 0.00000 0.00000 0.00016 0.00016 1.61922 D6 2.68144 0.00000 0.00000 0.00015 0.00015 2.68159 D7 0.00984 0.00000 0.00000 0.00008 0.00008 0.00992 D8 -1.93941 0.00000 0.00000 0.00017 0.00017 -1.93924 D9 -0.45726 0.00000 0.00000 0.00017 0.00017 -0.45709 D10 -3.12885 0.00000 0.00000 0.00010 0.00010 -3.12875 D11 1.20508 0.00000 0.00000 0.00019 0.00019 1.20527 D12 2.63810 0.00000 0.00000 -0.00013 -0.00013 2.63797 D13 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D14 -1.85308 0.00000 0.00000 0.00003 0.00003 -1.85306 D15 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D16 -2.63785 0.00000 0.00000 -0.00012 -0.00012 -2.63797 D17 1.79220 0.00000 0.00000 -0.00004 -0.00004 1.79216 D18 -1.79196 0.00000 0.00000 -0.00020 -0.00020 -1.79216 D19 1.85318 0.00000 0.00000 -0.00012 -0.00012 1.85306 D20 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D21 0.87131 0.00000 0.00000 0.00002 0.00002 0.87134 D22 -1.18807 0.00000 0.00000 0.00003 0.00003 -1.18804 D23 2.97905 0.00000 0.00000 0.00006 0.00006 2.97911 D24 2.97992 0.00000 0.00000 0.00003 0.00003 2.97995 D25 0.92054 0.00000 0.00000 0.00004 0.00004 0.92058 D26 -1.19553 0.00000 0.00000 0.00006 0.00006 -1.19547 D27 -1.07166 0.00000 0.00000 0.00005 0.00005 -1.07162 D28 -3.13104 0.00000 0.00000 0.00006 0.00006 -3.13099 D29 1.03607 0.00000 0.00000 0.00008 0.00008 1.03615 D30 -0.00994 0.00000 0.00000 0.00001 0.00001 -0.00992 D31 3.12885 0.00000 0.00000 -0.00010 -0.00010 3.12875 D32 -1.56083 0.00000 0.00000 -0.00009 -0.00009 -1.56092 D33 -2.68164 0.00000 0.00000 0.00006 0.00006 -2.68159 D34 0.45714 0.00000 0.00000 -0.00006 -0.00006 0.45709 D35 2.05065 0.00000 0.00000 -0.00005 -0.00005 2.05060 D36 1.93921 0.00000 0.00000 0.00004 0.00004 1.93924 D37 -1.20519 0.00000 0.00000 -0.00008 -0.00008 -1.20527 D38 1.07162 0.00000 0.00000 -0.00001 -0.00001 1.07162 D39 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D40 3.13095 0.00000 0.00000 0.00004 0.00004 3.13099 D41 -2.98001 0.00000 0.00000 0.00007 0.00007 -2.97995 D42 1.19539 0.00000 0.00000 0.00008 0.00008 1.19547 D43 -0.92069 0.00000 0.00000 0.00011 0.00011 -0.92058 D44 -0.87137 0.00000 0.00000 0.00004 0.00004 -0.87134 D45 -2.97915 0.00000 0.00000 0.00004 0.00004 -2.97911 D46 1.18795 0.00000 0.00000 0.00008 0.00008 1.18804 D47 -1.83240 0.00000 0.00000 0.00008 0.00008 -1.83231 D48 0.06996 0.00000 0.00000 0.00010 0.00010 0.07006 D49 2.42372 0.00000 0.00000 0.00009 0.00009 2.42381 D50 -2.76512 0.00000 0.00000 -0.00004 -0.00004 -2.76516 D51 1.45762 0.00000 0.00000 -0.00007 -0.00007 1.45755 D52 -0.74070 0.00000 0.00000 -0.00003 -0.00003 -0.74073 D53 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D54 2.02948 0.00000 0.00000 -0.00022 -0.00022 2.02927 D55 -2.16533 0.00000 0.00000 -0.00021 -0.00021 -2.16554 D56 -2.02904 0.00000 0.00000 -0.00023 -0.00023 -2.02927 D57 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D58 2.08858 0.00000 0.00000 -0.00020 -0.00020 2.08838 D59 2.16580 0.00000 0.00000 -0.00026 -0.00026 2.16554 D60 -2.08815 0.00000 0.00000 -0.00023 -0.00023 -2.08838 D61 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D62 1.01149 0.00000 0.00000 0.00015 0.00015 1.01165 D63 2.73715 0.00000 0.00000 0.00014 0.00014 2.73730 D64 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D65 3.02464 0.00000 0.00000 0.00015 0.00015 3.02479 D66 -1.53288 0.00000 0.00000 0.00014 0.00014 -1.53274 D67 1.21991 0.00000 0.00000 0.00000 0.00000 1.21990 D68 -1.15200 0.00000 0.00000 0.00020 0.00020 -1.15180 D69 0.57366 0.00000 0.00000 0.00019 0.00019 0.57385 D70 -2.95674 0.00000 0.00000 0.00005 0.00005 -2.95669 D71 1.15168 0.00000 0.00000 0.00012 0.00012 1.15180 D72 2.95653 0.00000 0.00000 0.00016 0.00016 2.95669 D73 -0.57397 0.00000 0.00000 0.00012 0.00012 -0.57385 D74 -1.01178 0.00000 0.00000 0.00014 0.00014 -1.01165 D75 0.79306 0.00000 0.00000 0.00018 0.00018 0.79324 D76 -2.73744 0.00000 0.00000 0.00014 0.00014 -2.73730 D77 -3.02492 0.00000 0.00000 0.00013 0.00013 -3.02479 D78 -1.22008 0.00000 0.00000 0.00017 0.00017 -1.21990 D79 1.53261 0.00000 0.00000 0.00013 0.00013 1.53274 D80 1.77609 0.00000 0.00000 -0.00005 -0.00005 1.77605 D81 -1.19641 0.00000 0.00000 -0.00001 -0.00001 -1.19642 D82 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D83 0.59965 0.00000 0.00000 0.00003 0.00003 0.59968 D84 0.02346 0.00000 0.00000 -0.00004 -0.00004 0.02342 D85 -2.94904 0.00000 0.00000 -0.00001 -0.00001 -2.94904 D86 2.97319 0.00000 0.00000 -0.00007 -0.00007 2.97312 D87 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D88 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D89 -2.97308 0.00000 0.00000 -0.00004 -0.00004 -2.97312 D90 1.19634 0.00000 0.00000 0.00007 0.00007 1.19642 D91 -0.59964 0.00000 0.00000 -0.00004 -0.00004 -0.59968 D92 2.94894 0.00000 0.00000 0.00010 0.00010 2.94904 D93 -1.77612 0.00000 0.00000 0.00007 0.00007 -1.77605 D94 2.71108 0.00000 0.00000 -0.00004 -0.00004 2.71104 D95 -0.02352 0.00000 0.00000 0.00010 0.00010 -0.02342 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-5.174862D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4096 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4882 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4101 -DE/DX = 0.0 ! ! R7 R(4,16) 2.1704 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4882 -DE/DX = 0.0 ! ! R10 R(6,22) 2.1705 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2205 -DE/DX = 0.0 ! ! R12 R(8,11) 2.4161 -DE/DX = 0.0 ! ! R13 R(10,11) 1.124 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1262 -DE/DX = 0.0 ! ! R15 R(10,13) 1.5221 -DE/DX = 0.0 ! ! R16 R(10,22) 1.4898 -DE/DX = 0.0 ! ! R17 R(13,14) 1.124 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R19 R(13,16) 1.4898 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1022 -DE/DX = 0.0 ! ! R21 R(16,18) 1.3944 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0995 -DE/DX = 0.0 ! ! R23 R(18,20) 1.3968 -DE/DX = 0.0 ! ! R24 R(20,21) 1.0995 -DE/DX = 0.0 ! ! R25 R(20,22) 1.3944 -DE/DX = 0.0 ! ! R26 R(22,23) 1.1022 -DE/DX = 0.0 ! ! A1 A(2,1,8) 107.9177 -DE/DX = 0.0 ! ! A2 A(1,2,3) 116.0992 -DE/DX = 0.0 ! ! A3 A(1,2,4) 109.0507 -DE/DX = 0.0 ! ! A4 A(3,2,4) 134.8499 -DE/DX = 0.0 ! ! A5 A(2,4,5) 120.4102 -DE/DX = 0.0 ! ! A6 A(2,4,6) 106.9854 -DE/DX = 0.0 ! ! A7 A(2,4,16) 99.5916 -DE/DX = 0.0 ! ! A8 A(5,4,6) 125.9797 -DE/DX = 0.0 ! ! A9 A(5,4,16) 89.6214 -DE/DX = 0.0 ! ! A10 A(6,4,16) 107.4429 -DE/DX = 0.0 ! ! A11 A(4,6,7) 125.979 -DE/DX = 0.0 ! ! A12 A(4,6,8) 106.9876 -DE/DX = 0.0 ! ! A13 A(4,6,22) 107.4355 -DE/DX = 0.0 ! ! A14 A(7,6,8) 120.4122 -DE/DX = 0.0 ! ! A15 A(7,6,22) 89.6198 -DE/DX = 0.0 ! ! A16 A(8,6,22) 99.5939 -DE/DX = 0.0 ! ! A17 A(1,8,6) 109.05 -DE/DX = 0.0 ! ! A18 A(1,8,9) 116.0996 -DE/DX = 0.0 ! ! A19 A(1,8,11) 88.1586 -DE/DX = 0.0 ! ! A20 A(6,8,9) 134.8502 -DE/DX = 0.0 ! ! A21 A(6,8,11) 92.3426 -DE/DX = 0.0 ! ! A22 A(9,8,11) 89.2698 -DE/DX = 0.0 ! ! A23 A(11,10,12) 106.2864 -DE/DX = 0.0 ! ! A24 A(11,10,13) 110.0275 -DE/DX = 0.0 ! ! A25 A(11,10,22) 110.2448 -DE/DX = 0.0 ! ! A26 A(12,10,13) 109.1535 -DE/DX = 0.0 ! ! A27 A(12,10,22) 107.3144 -DE/DX = 0.0 ! ! A28 A(13,10,22) 113.5189 -DE/DX = 0.0 ! ! A29 A(8,11,10) 106.8325 -DE/DX = 0.0 ! ! A30 A(10,13,14) 110.0253 -DE/DX = 0.0 ! ! A31 A(10,13,15) 109.1561 -DE/DX = 0.0 ! ! A32 A(10,13,16) 113.5176 -DE/DX = 0.0 ! ! A33 A(14,13,15) 106.2845 -DE/DX = 0.0 ! ! A34 A(14,13,16) 110.2475 -DE/DX = 0.0 ! ! A35 A(15,13,16) 107.3146 -DE/DX = 0.0 ! ! A36 A(4,16,13) 99.7967 -DE/DX = 0.0 ! ! A37 A(4,16,17) 97.5527 -DE/DX = 0.0 ! ! A38 A(4,16,18) 92.7369 -DE/DX = 0.0 ! ! A39 A(13,16,17) 115.8588 -DE/DX = 0.0 ! ! A40 A(13,16,18) 119.6928 -DE/DX = 0.0 ! ! A41 A(17,16,18) 120.4835 -DE/DX = 0.0 ! ! A42 A(16,18,19) 120.7681 -DE/DX = 0.0 ! ! A43 A(16,18,20) 118.1175 -DE/DX = 0.0 ! ! A44 A(19,18,20) 120.3937 -DE/DX = 0.0 ! ! A45 A(18,20,21) 120.394 -DE/DX = 0.0 ! ! A46 A(18,20,22) 118.1168 -DE/DX = 0.0 ! ! A47 A(21,20,22) 120.7682 -DE/DX = 0.0 ! ! A48 A(6,22,10) 99.7921 -DE/DX = 0.0 ! ! A49 A(6,22,20) 92.7387 -DE/DX = 0.0 ! ! A50 A(6,22,23) 97.5499 -DE/DX = 0.0 ! ! A51 A(10,22,20) 119.6955 -DE/DX = 0.0 ! ! A52 A(10,22,23) 115.8575 -DE/DX = 0.0 ! ! A53 A(20,22,23) 120.4842 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 178.9489 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) -0.9201 -DE/DX = 0.0 ! ! D3 D(2,1,8,6) 0.922 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) -178.951 -DE/DX = 0.0 ! ! D5 D(2,1,8,11) 92.7652 -DE/DX = 0.0 ! ! D6 D(1,2,4,5) 153.6351 -DE/DX = 0.0 ! ! D7 D(1,2,4,6) 0.564 -DE/DX = 0.0 ! ! D8 D(1,2,4,16) -111.12 -DE/DX = 0.0 ! ! D9 D(3,2,4,5) -26.1989 -DE/DX = 0.0 ! ! D10 D(3,2,4,6) -179.27 -DE/DX = 0.0 ! ! D11 D(3,2,4,16) 69.046 -DE/DX = 0.0 ! ! D12 D(2,4,6,7) 151.1518 -DE/DX = 0.0 ! ! D13 D(2,4,6,8) 0.0031 -DE/DX = 0.0 ! ! D14 D(2,4,6,22) -106.1738 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.011 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -151.1378 -DE/DX = 0.0 ! ! D17 D(5,4,6,22) 102.6853 -DE/DX = 0.0 ! ! D18 D(16,4,6,7) -102.6718 -DE/DX = 0.0 ! ! D19 D(16,4,6,8) 106.1795 -DE/DX = 0.0 ! ! D20 D(16,4,6,22) 0.0026 -DE/DX = 0.0 ! ! D21 D(2,4,16,13) 49.9225 -DE/DX = 0.0 ! ! D22 D(2,4,16,17) -68.0713 -DE/DX = 0.0 ! ! D23 D(2,4,16,18) 170.6869 -DE/DX = 0.0 ! ! D24 D(5,4,16,13) 170.7369 -DE/DX = 0.0 ! ! D25 D(5,4,16,17) 52.7431 -DE/DX = 0.0 ! ! D26 D(5,4,16,18) -68.4988 -DE/DX = 0.0 ! ! D27 D(6,4,16,13) -61.4018 -DE/DX = 0.0 ! ! D28 D(6,4,16,17) -179.3956 -DE/DX = 0.0 ! ! D29 D(6,4,16,18) 59.3626 -DE/DX = 0.0 ! ! D30 D(4,6,8,1) -0.5692 -DE/DX = 0.0 ! ! D31 D(4,6,8,9) 179.2699 -DE/DX = 0.0 ! ! D32 D(4,6,8,11) -89.4291 -DE/DX = 0.0 ! ! D33 D(7,6,8,1) -153.6467 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) 26.1924 -DE/DX = 0.0 ! ! D35 D(7,6,8,11) 117.4934 -DE/DX = 0.0 ! ! D36 D(22,6,8,1) 111.1084 -DE/DX = 0.0 ! ! D37 D(22,6,8,9) -69.0525 -DE/DX = 0.0 ! ! D38 D(4,6,22,10) 61.3995 -DE/DX = 0.0 ! ! D39 D(4,6,22,20) -59.3673 -DE/DX = 0.0 ! ! D40 D(4,6,22,23) 179.3902 -DE/DX = 0.0 ! ! D41 D(7,6,22,10) -170.7422 -DE/DX = 0.0 ! ! D42 D(7,6,22,20) 68.491 -DE/DX = 0.0 ! ! D43 D(7,6,22,23) -52.7516 -DE/DX = 0.0 ! ! D44 D(8,6,22,10) -49.9259 -DE/DX = 0.0 ! ! D45 D(8,6,22,20) -170.6927 -DE/DX = 0.0 ! ! D46 D(8,6,22,23) 68.0648 -DE/DX = 0.0 ! ! D47 D(1,8,11,10) -104.9885 -DE/DX = 0.0 ! ! D48 D(6,8,11,10) 4.0085 -DE/DX = 0.0 ! ! D49 D(9,8,11,10) 138.869 -DE/DX = 0.0 ! ! D50 D(12,10,11,8) -158.4297 -DE/DX = 0.0 ! ! D51 D(13,10,11,8) 83.5156 -DE/DX = 0.0 ! ! D52 D(22,10,11,8) -42.4389 -DE/DX = 0.0 ! ! D53 D(11,10,13,14) 0.0138 -DE/DX = 0.0 ! ! D54 D(11,10,13,15) 116.2808 -DE/DX = 0.0 ! ! D55 D(11,10,13,16) -124.0643 -DE/DX = 0.0 ! ! D56 D(12,10,13,14) -116.2552 -DE/DX = 0.0 ! ! D57 D(12,10,13,15) 0.0118 -DE/DX = 0.0 ! ! D58 D(12,10,13,16) 119.6667 -DE/DX = 0.0 ! ! D59 D(22,10,13,14) 124.0911 -DE/DX = 0.0 ! ! D60 D(22,10,13,15) -119.6419 -DE/DX = 0.0 ! ! D61 D(22,10,13,16) 0.013 -DE/DX = 0.0 ! ! D62 D(11,10,22,6) 57.9543 -DE/DX = 0.0 ! ! D63 D(11,10,22,20) 156.8272 -DE/DX = 0.0 ! ! D64 D(11,10,22,23) -45.4495 -DE/DX = 0.0 ! ! D65 D(12,10,22,6) 173.2993 -DE/DX = 0.0 ! ! D66 D(12,10,22,20) -87.8278 -DE/DX = 0.0 ! ! D67 D(12,10,22,23) 69.8955 -DE/DX = 0.0 ! ! D68 D(13,10,22,6) -66.0049 -DE/DX = 0.0 ! ! D69 D(13,10,22,20) 32.868 -DE/DX = 0.0 ! ! D70 D(13,10,22,23) -169.4087 -DE/DX = 0.0 ! ! D71 D(10,13,16,4) 65.9866 -DE/DX = 0.0 ! ! D72 D(10,13,16,17) 169.3964 -DE/DX = 0.0 ! ! D73 D(10,13,16,18) -32.8862 -DE/DX = 0.0 ! ! D74 D(14,13,16,4) -57.9708 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 45.439 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) -156.8436 -DE/DX = 0.0 ! ! D77 D(15,13,16,4) -173.315 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -69.9052 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 87.8122 -DE/DX = 0.0 ! ! D80 D(4,16,18,19) 101.7626 -DE/DX = 0.0 ! ! D81 D(4,16,18,20) -68.549 -DE/DX = 0.0 ! ! D82 D(13,16,18,19) -155.3313 -DE/DX = 0.0 ! ! D83 D(13,16,18,20) 34.3572 -DE/DX = 0.0 ! ! D84 D(17,16,18,19) 1.3442 -DE/DX = 0.0 ! ! D85 D(17,16,18,20) -168.9673 -DE/DX = 0.0 ! ! D86 D(16,18,20,21) 170.3514 -DE/DX = 0.0 ! ! D87 D(16,18,20,22) 0.0043 -DE/DX = 0.0 ! ! D88 D(19,18,20,21) 0.0022 -DE/DX = 0.0 ! ! D89 D(19,18,20,22) -170.3449 -DE/DX = 0.0 ! ! D90 D(18,20,22,6) 68.5455 -DE/DX = 0.0 ! ! D91 D(18,20,22,10) -34.3569 -DE/DX = 0.0 ! ! D92 D(18,20,22,23) 168.9618 -DE/DX = 0.0 ! ! D93 D(21,20,22,6) -101.764 -DE/DX = 0.0 ! ! D94 D(21,20,22,10) 155.3336 -DE/DX = 0.0 ! ! D95 D(21,20,22,23) -1.3477 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RAM1|ZDO|C10H10O3|AM5713|04-Feb-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||E xo_TS_AM1_QST2||0,1|O,-2.4909295466,-1.2601644467,1.1379122505|C,-2.77 32365045,0.0999793265,0.8983819843|O,-3.3915639818,0.6824658123,1.7747 879163|C,-2.2177498483,0.4852195644,-0.4274248158|H,-2.6600817836,1.30 7671252,-0.9945629528|C,-1.6159158069,-0.6675716915,-0.9726204639|H,-1 .5101837879,-0.8945510881,-2.0361166009|C,-1.8003379911,-1.7636907687, 0.0169335643|O,-1.4976732938,-2.9453568304,0.0589623203|C,0.6787349855 ,-0.3053451192,0.6501953583|H,0.266657617,-1.2258958416,1.1463881232|H ,1.7813120153,-0.2899555555,0.878982935|C,0.0291866155,0.9390762679,1. 2386140533|H,-0.7112433295,0.6479453805,2.0326018051|H,0.8164008524,1. 558791085,1.7529131535|C,-0.6229605787,1.8078297126,0.2191329198|H,-1. 2576733899,2.6182475867,0.6132341092|C,-0.0826828098,1.8926468301,-1.0 63510405|H,-0.262462178,2.7765300707,-1.692241575|C,0.5135681234,0.750 7690227,-1.6034768513|H,0.8087470565,0.7251368742,-2.6622910095|C,0.53 42401818,-0.4084970957,-0.8289427733|H,0.8264662329,-1.3734554681,-1.2 743743156||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=8.455 e-010|RMSF=4.773e-006|ZeroPoint=0.1853008|Thermal=0.1953015|Dipole=1.1 438122,1.2519185,-1.3841436|DipoleDeriv=-0.5265531,0.3605185,0.2876168 ,0.3316732,-1.2072445,-0.2058922,0.3487616,-0.173974,-0.7249984,0.9220 008,-0.3443929,-0.4301609,-0.4401685,1.4800089,0.2727047,-1.0018651,0. 0041053,1.0628415,-0.6839395,0.2458335,0.3172361,0.3221857,-0.6582523, -0.2074763,0.5809097,-0.2492106,-0.8122038,-0.2666603,0.1329305,0.1342 653,0.5068559,0.1816461,0.085253,0.50324,0.1721914,-0.3227512,0.084511 4,-0.0954629,0.0347556,-0.1253785,0.1151216,-0.0553077,0.0805218,-0.03 70715,0.083669,0.4221347,0.1299324,-0.0269814,-0.3941645,-0.6152007,0. 0146786,-0.0783907,0.0935354,-0.2152264,0.0043194,-0.0145511,0.0007027 ,-0.0285149,0.0690144,0.0613648,0.0477663,0.0916026,0.2100242,0.624372 3,-0.4797192,-0.3448326,0.0375002,1.916746,0.1931436,-0.6642994,-0.003 5772,0.9239787,-0.350175,0.2505498,0.0895568,0.0440732,-1.3592542,-0.0 986387,0.1009434,0.086729,-0.4450397,-0.0507351,0.0840055,-0.0265391,0 .022358,-0.0837857,0.019152,-0.0198934,0.0356745,-0.0549656,0.0491567, -0.0016506,0.0056474,0.0028859,0.0717174,-0.0290868,0.0015515,-0.03563 89,0.0504483,0.0967892,-0.0064658,0.0193959,-0.0167365,0.0471288,-0.01 18279,-0.006217,0.0165817,0.0304985,-0.0171975,-0.0047689,-0.0270486,0 .0288464,-0.0490113,-0.0438115,0.0256786,-0.0293168,-0.123222,0.047432 ,0.0110609,-0.0124292,0.0126207,0.0349913,-0.0003065,-0.021252,-0.0004 802,0.0889115,0.0589515,0.0128799,0.0040219,0.0268953,0.0653171,0.0437 334,0.0217283,0.011182,0.0501314,-0.3043432,-0.1457061,0.0766251,-0.21 04312,-0.207182,-0.0435314,0.3253742,0.3107918,0.1527117,0.0876159,-0. 0672546,-0.0429247,-0.0030876,0.1508995,0.0536135,-0.0188928,0.0603482 ,0.0566341,0.0772667,-0.0141738,-0.0969095,-0.2402592,-0.3152896,-0.06 43389,-0.4250483,-0.3437166,-0.2330473,0.1317159,0.0359003,0.0330982,0 .0490659,0.1909686,-0.0603764,0.0215916,-0.055352,0.0992751,-0.4640732 ,0.0506074,0.0024724,0.5087308,0.1118195,0.0060086,-0.1601183,0.029211 9,-0.1190011,0.1795581,0.0335225,-0.0376728,0.0299115,0.0567517,0.0095 216,-0.0463393,-0.0060457,0.1856547,-0.2192045,-0.1605382,0.0564104,-0 .3894108,-0.1473962,0.0098377,0.4283343,-0.0204674,0.0080403,0.0971257 ,-0.0129917,-0.0163092,-0.0753872,0.1504571,0.0516016,-0.0440854,0.042 9181,0.0475397|Polar=97.0577951,-2.2862062,119.7950276,-23.506958,3.70 29484,88.956046|HyperPolar=-574.7501795,-328.9767559,-155.5750445,-14. 4586928,-24.6294256,13.3453028,-9.4068015,8.8646224,17.0930645,-72.470 3588|PG=C01 [X(C10H10O3)]|NImag=1||0.16939525,-0.11498476,0.52134676,- 0.18755199,-0.04612006,0.45008847,-0.05147437,0.01786622,-0.00901799,0 .49484381,0.01060053,-0.26009715,0.10505109,-0.27932403,0.65968691,-0. 00276628,0.08665321,-0.09214454,-0.46526354,0.25885422,0.94415480,-0.0 1515950,0.05079210,0.02272712,-0.29959041,0.21565785,0.35898159,0.3154 7857,0.05280599,-0.08079511,-0.05151753,0.22526039,-0.24656534,-0.3315 2525,-0.27806975,0.32463210,0.02100963,-0.04732312,-0.00370321,0.35118 571,-0.30992809,-0.56263445,-0.40917988,0.37047219,0.60847561,0.016369 14,-0.00571176,0.00690895,-0.09520458,-0.01343071,0.04599715,-0.003388 76,0.00533509,0.03739939,0.31659090,-0.00584485,-0.05453780,0.04345675 ,-0.01359481,-0.06293698,0.06324117,0.00993428,0.00564045,-0.01966877, -0.28086162,0.63259282,0.00596619,0.04911045,-0.02901762,0.06835052,0. 04606759,-0.21817716,0.03033620,-0.00419002,-0.04485765,-0.12417321,-0 .14395035,0.53254254,-0.00046626,-0.00256426,0.00179290,0.00588180,-0. 00555662,0.00549426,-0.00092959,0.00006444,0.00064302,-0.07280157,0.11 124143,-0.05442624,0.08857743,0.00030088,0.00048660,-0.00033238,-0.000 58952,-0.00501440,0.01152973,0.00071296,-0.00060055,-0.00057754,0.0929 1255,-0.18848356,0.11717033,-0.10356916,0.22750022,0.00074781,0.003923 13,-0.00159464,-0.00730458,0.02094593,-0.01910858,0.00103514,-0.000349 75,0.00006126,-0.05605349,0.12268985,-0.11231422,0.06343230,-0.1294077 6,0.13177005,-0.00420970,-0.00152672,0.03647296,-0.00981944,0.01536565 ,0.05934586,0.00004044,-0.00229065,-0.00394427,-0.15401668,0.03034715, -0.00438857,0.00679196,0.02189135,0.00692325,0.12643510,-0.00270506,0. 00693253,0.01969993,0.01115983,-0.00367447,-0.03305981,-0.00164231,0.0 0269048,0.00568329,0.16313122,-0.27131477,-0.08873525,0.00757908,-0.02 862419,-0.01143200,-0.09518303,0.61899621,0.04018367,0.01549052,-0.069 91083,0.03894839,-0.02681615,-0.06420956,0.00278913,0.00056743,-0.0033 9122,0.07185808,-0.11450204,-0.11778094,-0.00704471,0.00588498,0.00758 103,-0.15056744,0.06825727,0.73634979,0.00023106,-0.00013037,0.0003174 7,0.00313963,0.00276245,0.00029312,-0.00086780,0.00003568,0.00069983,0 .00139936,0.02029304,0.02068177,-0.00152368,-0.00124091,-0.00047799,-0 .01082516,0.00050986,0.01999264,0.03606180,-0.00288271,-0.00063396,0.0 0416845,0.00206482,-0.00424150,-0.00047861,0.00017236,0.00065556,-0.00 063395,0.00714879,-0.00495874,-0.02451312,-0.00032105,-0.00013969,-0.0 0012638,0.01256076,-0.04987159,-0.06004544,-0.00934079,0.05919247,0.00 112398,-0.00021202,-0.00117121,0.00059970,0.00165807,-0.00155622,-0.00 022252,-0.00015719,0.00035190,0.00425448,-0.00847917,-0.01069270,0.000 02967,-0.00026592,0.00034249,0.03488196,-0.05864083,-0.31291252,-0.034 70076,0.06423012,0.35259768,-0.10318575,0.00585486,0.10687951,-0.02922 314,0.07300288,0.00234266,0.00790971,-0.00873520,-0.00255165,0.0058472 1,0.02852035,0.00136030,0.00163340,0.00276586,0.00318593,-0.05571068,- 0.02978316,0.00450031,0.00222627,-0.00112915,0.00316950,0.30024363,0.0 1307177,-0.05206723,-0.02944581,0.04893074,-0.08899948,-0.04682680,-0. 00082870,-0.00091728,0.00386470,0.01473361,-0.09320143,0.01856675,0.00 317577,-0.00085031,-0.00105810,-0.02143724,-0.16153789,0.10710539,-0.0 0262859,0.00381278,0.00457823,-0.27184549,1.34509026,0.10074248,-0.010 98718,-0.24847770,0.02134016,-0.10502380,0.01686024,-0.00846415,0.0219 7752,0.00814172,0.00121054,0.03538770,0.00965385,0.00115052,-0.0001445 0,-0.00344148,0.00885575,0.08052966,-0.15908637,0.00404640,0.02113508, -0.02427965,-0.10625267,-0.09790681,0.45337527,-0.01350336,0.05156511, 0.02044552,0.00303459,-0.00936208,0.00816337,-0.00210682,0.00365286,0. 00048892,0.00040971,-0.00358294,-0.00192539,0.00001728,-0.00024155,-0. 00041843,0.01198101,0.00745793,0.00330509,-0.00017807,-0.00045442,0.00 029299,-0.10556745,0.22327518,-0.01832118,0.10409659,0.04985262,-0.082 69572,-0.04734560,-0.00157931,0.01960861,-0.00789492,0.00289245,-0.005 80403,-0.00241693,-0.00055854,0.00173486,0.00738842,-0.00057172,-0.000 63565,-0.00076748,0.01132497,-0.05749257,0.01548881,0.00032322,-0.0016 1629,-0.00046683,0.21434553,-0.95214119,0.06438437,-0.27358329,1.08303 331,0.02151986,-0.05187531,-0.00345809,0.00251312,0.01035364,-0.007509 29,0.00134693,-0.00474926,-0.00061831,-0.00021245,-0.00034902,-0.00280 382,-0.00035407,0.00022441,0.00075801,-0.00221011,0.03177514,0.0029019 1,0.00041204,-0.00038170,0.00032581,-0.01194535,0.04204677,-0.05107791 ,-0.01152771,-0.02847001,0.06145540,-0.00142249,-0.00004757,-0.0000072 9,-0.00001031,0.00007299,0.00199066,-0.00014570,-0.00023680,-0.0004462 5,-0.00254399,-0.00905129,-0.00654248,0.00088636,0.00070224,0.00030286 ,-0.02137341,0.00253855,-0.00535287,0.00047460,0.00019334,0.00025797,- 0.00010771,0.00019209,-0.00040468,-0.00050640,-0.00087437,-0.00034160, 0.50855496,-0.00043701,0.00004121,-0.00014896,0.00035382,0.00021680,0. 00082101,-0.00003813,-0.00007112,-0.00032607,-0.00041705,-0.00272901,- 0.00180428,0.00025161,0.00014575,0.00007862,-0.00484535,0.00206078,-0. 00057465,0.00037333,0.00000917,0.00001479,-0.00098299,-0.00095985,-0.0 0017828,-0.00089070,-0.00018174,-0.00026788,-0.01556493,0.55779476,0.0 0011172,-0.00013317,0.00003619,0.00041312,0.00016831,0.00016509,-0.000 00762,-0.00006294,0.00000957,-0.00073981,-0.00244696,-0.00139316,0.000 25629,0.00018566,0.00007831,-0.01059032,0.00046261,-0.00252588,0.00043 477,0.00013687,0.00001712,-0.00018231,-0.00032803,0.00063613,-0.000041 81,0.00005856,0.00012582,-0.00723765,-0.00301137,0.59850834,0.00015198 ,-0.00032155,0.00052630,-0.00042075,0.00091863,-0.00012331,0.00012586, -0.00027042,-0.00013601,0.00002396,0.00030078,0.00032124,-0.00006754,- 0.00002829,0.00000824,0.00037878,0.00006398,-0.00076260,-0.00013426,-0 .00003861,-0.00003041,-0.00414404,-0.00089894,-0.00290515,-0.00023122, -0.00077950,0.00004467,-0.07129310,-0.07297522,0.04088214,0.08704862,0 .00010346,-0.00059144,-0.00006947,0.00008354,0.00041019,-0.00009070,-0 .00000808,-0.00010056,0.00002576,-0.00001394,0.00010323,0.00008284,-0. 00000566,-0.00002064,0.00000218,-0.00014787,-0.00021770,-0.00004269,0. 00000049,0.00001727,0.00003114,-0.00109704,0.00211824,-0.00054618,0.00 058633,-0.00130707,0.00029338,-0.07225541,-0.19713472,0.08446566,0.084 64382,0.23882061,-0.00015902,-0.00011811,-0.00036927,-0.00017578,-0.00 005447,0.00005073,0.00005664,0.00001596,-0.00008002,0.00006587,0.00056 237,0.00041005,-0.00006835,-0.00005097,-0.00004751,0.00093104,0.000095 64,-0.00034972,-0.00007677,-0.00000192,-0.00004540,-0.00351388,-0.0007 2049,-0.00060059,0.00002419,-0.00036271,-0.00031911,0.03968869,0.08496 782,-0.08372827,-0.04609478,-0.09980923,0.10849569,-0.00000034,-0.0000 0832,-0.00010011,0.00000072,-0.00000874,0.00012809,0.00003639,-0.00001 657,-0.00007356,-0.00005581,-0.00028890,-0.00012697,0.00002379,0.00003 030,-0.00000025,0.00006382,0.00023407,-0.00023167,-0.00002123,-0.00000 932,-0.00005503,-0.00001810,-0.00025034,0.00029010,-0.00001443,0.00013 681,-0.00003981,-0.26230229,-0.00516176,-0.04444664,-0.02090570,-0.010 49167,0.00085573,0.31542582,-0.00008771,0.00006591,0.00001192,0.000119 98,-0.00022271,-0.00018751,-0.00004869,0.00009242,0.00013140,-0.000070 09,0.00005608,0.00000980,-0.00001306,-0.00001460,0.00000470,-0.0002855 8,-0.00001251,-0.00024632,-0.00005252,0.00000132,0.00002807,-0.0000066 0,0.00018275,-0.00004981,0.00006281,-0.00006758,0.00000716,-0.00753351 ,-0.03695568,-0.00055351,-0.02401401,-0.00403792,-0.00009695,0.0024388 2,0.04756244,-0.00001350,-0.00000529,0.00010899,0.00002716,0.00005350, 0.00026599,0.00001108,-0.00005421,-0.00004534,-0.00016205,-0.00145144, -0.00097883,0.00014528,0.00010856,0.00004292,-0.00280766,0.00028088,-0 .00059570,0.00001997,0.00002040,0.00008695,0.00003797,0.00050450,-0.00 046399,0.00009368,-0.00017317,0.00007839,-0.04778084,-0.00017169,-0.04 610786,0.01007456,0.00323368,0.00510855,0.05744826,0.00519445,0.060808 21,-0.00080845,-0.00074112,-0.00042602,-0.00103139,-0.00023960,0.00002 634,-0.00119135,-0.00021568,-0.00015090,-0.01229997,-0.01242887,-0.012 03031,0.00062971,0.00032005,0.00024864,-0.00921446,0.00506373,0.000520 67,0.00103875,0.00019679,0.00007817,0.00104117,-0.00101912,0.00129198, -0.00039930,0.00031069,-0.00025682,-0.09978752,0.05962286,0.02971084,0 .00630430,-0.00221503,-0.00131734,-0.02240832,0.02793012,0.00936903,0. 52408746,-0.00054874,-0.00066543,-0.00031018,0.00049361,0.00042992,-0. 00073497,-0.00050151,0.00032234,0.00020173,-0.00428414,-0.00363520,-0. 00403745,0.00004171,-0.00016750,0.00006355,-0.00444556,0.00242817,-0.0 0010816,0.00050698,0.00006493,0.00001305,-0.00000241,-0.00086501,0.000 66073,-0.00019294,0.00010707,-0.00010921,0.06073187,-0.18546110,-0.053 63400,0.01023384,-0.03536015,-0.00614647,0.01308760,-0.00741496,-0.003 39219,-0.03167640,0.56249763,-0.00012865,-0.00010882,0.00012947,0.0007 3790,-0.00009711,0.00017158,0.00018839,0.00020884,0.00030604,-0.008399 56,-0.00591247,-0.00590256,0.00027973,0.00005009,0.00003858,-0.0034310 0,0.00149969,0.00012235,0.00042190,0.00006118,0.00000654,0.00012711,-0 .00011874,0.00019521,-0.00005105,-0.00003564,0.00008510,0.03084143,-0. 05479265,-0.09442996,-0.00225514,0.00431695,0.00594218,0.00234896,-0.0 0140929,0.00453685,-0.00309565,-0.02331464,0.57828221,-0.00032884,0.00 019991,0.00056844,-0.00322724,-0.00187402,-0.00362598,-0.00085155,0.00 062203,0.00114436,0.00001990,0.00073582,-0.00024298,-0.00008342,-0.000 06460,-0.00003693,0.00046191,-0.00038356,0.00000383,-0.00008145,-0.000 02623,0.00000193,0.00038333,-0.00039408,-0.00071448,-0.00013730,0.0002 0454,0.00011390,-0.01163233,0.00597997,0.01591961,0.00022185,0.0006711 1,0.00037568,-0.00019014,0.00060447,0.00020812,-0.14239408,-0.04136924 ,0.11147206,0.17302603,0.00035014,-0.00028997,0.00046311,-0.00129160,0 .00101123,-0.00056630,-0.00010623,-0.00038784,-0.00010835,-0.00023200, -0.00002314,-0.00033479,-0.00005184,-0.00001913,0.00000286,-0.00015929 ,0.00008627,0.00006309,0.00002381,-0.00003010,0.00001161,0.00021214,-0 .00027260,-0.00047052,-0.00009778,0.00012725,0.00008517,0.01756570,0.0 0073280,-0.01728741,0.00091639,-0.00076827,-0.00107849,0.00073822,-0.0 0144141,-0.00051408,-0.04128414,-0.05586495,0.04467725,0.04596283,0.07 120763,0.00003547,-0.00012375,-0.00018728,-0.00382625,-0.00081502,-0.0 0040693,-0.00018397,-0.00015667,-0.00061726,0.00055666,0.00082871,-0.0 0018346,-0.00010027,-0.00002132,-0.00005980,0.00045129,-0.00031592,-0. 00001086,-0.00007522,-0.00001550,-0.00002415,-0.00017892,-0.00025464,- 0.00007110,0.00000609,0.00013927,-0.00004450,0.01680055,-0.00587144,-0 .01221557,0.00013025,-0.00038588,0.00029823,0.00020358,-0.00072337,-0. 00039095,0.11096208,0.04328875,-0.15390726,-0.13009582,-0.05319367,0.1 9013487,-0.00002097,-0.00004695,-0.00005990,0.00009066,-0.00004549,-0. 00008894,0.00003141,0.00004804,0.00003647,-0.00069763,-0.00050976,-0.0 0086680,-0.00002209,-0.00003941,-0.00000615,-0.00065366,0.00036462,0.0 0007035,0.00007132,0.00001160,0.00000155,-0.00002816,0.00008895,0.0001 4819,0.00003049,-0.00003609,-0.00000415,0.00737633,0.00386545,0.002875 00,-0.00042433,0.00081517,0.00021492,0.00045776,0.00123637,0.00075416, -0.15418535,-0.09352337,-0.07427190,-0.02214877,-0.01718020,-0.0019717 4,0.18593762,-0.00004025,0.00012500,-0.00007203,-0.00024005,-0.0001610 7,0.00069882,0.00007504,-0.00008936,-0.00022969,0.00130850,0.00115165, 0.00084729,-0.00005395,0.00006488,-0.00006273,0.00071537,-0.00050673,- 0.00004246,-0.00008423,-0.00001683,-0.00001672,-0.00001690,-0.00004187 ,-0.00005185,-0.00000588,0.00006946,-0.00003015,-0.01032540,-0.0257766 4,-0.01944844,0.00083689,-0.00117371,-0.00054921,0.00052036,-0.0008122 9,-0.00102487,-0.08987778,-0.10686139,-0.05642392,-0.01462634,-0.00464 226,-0.00100410,0.10403526,0.13370831,0.00000730,0.00002559,0.00007064 ,0.00005901,0.00008996,-0.00022908,0.00000241,0.00000258,0.00005442,-0 .00103787,-0.00111396,-0.00099877,0.00004104,0.00000869,0.00002423,-0. 00109918,0.00078958,0.00018209,0.00015039,0.00003312,-0.00000239,0.000 20109,-0.00031812,0.00011403,-0.00008490,0.00015755,-0.00001644,-0.005 52590,-0.01819058,-0.00688449,0.00044710,-0.00063462,-0.00042530,0.000 09260,-0.00040585,0.00037235,-0.07362791,-0.05821015,-0.08432015,0.012 00421,0.00777469,0.00695449,0.09212482,0.07141844,0.10415092,0.0007064 6,0.00377493,0.00194916,-0.01353960,-0.01059211,0.00313649,0.00061879, 0.00032709,0.00064818,0.03010687,0.09962641,0.04481383,-0.02163851,-0. 00899950,-0.01038311,0.08101157,-0.04761710,-0.01194818,-0.00954299,-0 .00149200,-0.00059564,-0.00792693,0.00544153,-0.01092587,0.00226557,-0 .00263144,0.00134347,-0.00458140,0.02565667,-0.00660972,-0.00073894,0. 00026210,-0.00007959,0.00008418,0.00037878,0.00121563,-0.09532734,0.06 717085,-0.06181440,0.00822966,-0.00730712,0.00794274,-0.01477862,0.006 51024,-0.02358328,0.31837537,0.00020747,0.00283997,0.00194207,-0.01050 927,-0.00734364,0.00187897,0.00102744,0.00032062,0.00046120,0.02980413 ,0.05524468,0.02963621,-0.00912452,-0.00313973,-0.00393335,0.05035358, -0.03801085,-0.01212752,-0.00643284,-0.00151529,-0.00052739,-0.0048832 2,0.00225388,-0.00825589,0.00137305,-0.00167707,0.00123397,0.02904514, -0.03325499,0.01534203,0.00075390,-0.00135044,-0.00105948,0.00048145,- 0.00133565,-0.00008134,0.06875626,-0.14244134,0.09592358,0.00194699,-0 .00630561,0.01696107,-0.00035773,0.00722483,-0.00160224,-0.27470400,0. 43837239,-0.00133087,-0.00050654,-0.00182190,0.00448998,0.00394517,0.0 0967882,0.00073460,-0.00172421,-0.00354930,-0.01286267,-0.03355204,-0. 02814980,-0.00412491,0.00036655,-0.00139486,-0.03141664,0.01216143,0.0 0213290,0.00329496,0.00017982,0.00015120,0.00390566,-0.00308153,0.0044 1651,-0.00117231,0.00197264,-0.00087229,-0.00587209,0.00353797,0.01201 275,0.00046249,-0.00072930,-0.00032588,0.00051624,-0.00141082,-0.00155 177,-0.06981021,0.08587351,-0.17112612,-0.00489814,0.01871301,-0.02760 107,-0.02059246,0.00617208,-0.01998563,-0.12617468,-0.02824303,0.77867 677,-0.00016962,0.00013009,0.00012061,0.00109161,-0.00093967,-0.001988 71,-0.00017779,0.00110507,0.00055149,-0.00152724,-0.00755882,-0.002702 95,0.00006935,-0.00050013,-0.00028065,-0.00218298,0.00101383,-0.000335 07,0.00023490,-0.00003747,-0.00002050,0.00035780,-0.00034150,0.0001902 0,-0.00008949,0.00002028,0.00008380,0.00033039,0.00010307,-0.00224886, -0.00004749,0.00007938,0.00003541,-0.00018719,0.00046533,0.00022531,-0 .00847182,0.01864315,-0.00135402,0.00009843,0.00009084,-0.00014132,-0. 00024509,0.00015567,-0.00019794,-0.12344518,0.11614485,0.05762027,0.14 037690,-0.00011172,0.00010159,-0.00019332,-0.00005260,-0.00061474,0.00 024063,0.00030786,0.00016379,-0.00029451,-0.00272828,-0.00989863,-0.00 457570,-0.00003594,-0.00003028,-0.00037361,-0.00310688,0.00150297,-0.0 0001804,0.00031567,0.00000574,-0.00007398,0.00033843,-0.00068173,0.000 59569,-0.00012411,0.00033445,-0.00009024,0.00087018,-0.00089589,0.0008 0681,0.00016503,-0.00019918,-0.00012149,-0.00001742,0.00009512,-0.0001 0164,0.01721827,-0.01748746,0.00093848,0.00008223,-0.00052016,0.000227 73,0.00028852,-0.00022146,0.00016566,0.12125529,-0.18369203,-0.0729488 7,-0.14004454,0.20825378,0.00025558,-0.00032104,-0.00023197,-0.0004044 9,0.00076270,0.00050552,-0.00004065,-0.00059496,-0.00042602,-0.0011429 3,-0.00434400,-0.00143857,-0.00030747,-0.00039930,-0.00038067,-0.00098 967,0.00051132,-0.00011994,0.00012186,-0.00000166,-0.00004254,-0.00012 155,-0.00013554,0.00044169,0.00003307,0.00002673,-0.00004758,-0.000993 49,0.00115884,-0.00224860,-0.00014909,0.00015927,0.00016194,-0.0001081 5,0.00034732,0.00019453,-0.01065644,0.01525922,0.00504696,-0.00017003, 0.00052285,0.00001773,-0.00011378,0.00014926,-0.00003754,0.05797452,-0 .06973956,-0.07201887,-0.06631992,0.07679616,0.09174726,-0.00128223,-0 .00008279,0.00008958,0.00298972,0.00138576,0.00408071,-0.00025606,-0.0 0068303,-0.00124908,-0.03304427,-0.06002380,-0.02395015,0.00166314,0.0 0212326,0.00183554,-0.05122685,0.01717359,0.00881233,0.00561857,0.0011 9478,0.00107993,0.00478401,-0.00128328,0.00183561,-0.00118027,0.001085 54,-0.00033793,-0.00771339,-0.00053551,0.00176519,0.00004813,0.0001868 6,0.00056739,-0.00013506,-0.00034924,-0.00129746,0.00381678,-0.0051758 0,-0.00844465,-0.00046731,0.00073743,-0.00056692,-0.00114003,0.0012086 5,-0.00139885,-0.07479399,0.03505360,0.12907749,-0.00850477,0.00231605 ,0.02030815,0.29905073,0.00036351,0.00188391,0.00150050,-0.00254475,-0 .00427854,-0.00341115,-0.00007657,0.00141704,0.00167510,0.00739867,0.0 3713465,0.02180137,-0.00495871,-0.00247288,-0.00185836,0.04235554,-0.0 2466667,-0.00355730,-0.00488837,-0.00073252,-0.00046766,-0.00500439,0. 00192512,-0.00578991,0.00121061,-0.00136685,0.00104523,0.00425360,-0.0 0000908,-0.00029772,-0.00007625,-0.00014702,-0.00040893,0.00031432,0.0 0013908,0.00066072,0.00054757,0.00246426,0.02747013,0.00088456,-0.0006 3213,0.00192619,0.00064953,-0.00097314,0.00106980,-0.04350876,-0.09631 340,0.05858071,0.01253353,0.00385796,-0.02002306,-0.18029030,0.7023219 3,0.00184222,0.00130310,0.00170097,-0.00518250,-0.00443840,-0.00921418 ,0.00011193,0.00190894,0.00333242,0.03740972,0.08765802,0.04370244,-0. 00865547,-0.00562685,-0.00300934,0.07947144,-0.03638766,-0.01095860,-0 .00870628,-0.00150049,-0.00131849,-0.00829210,0.00337904,-0.00682522,0 .00220113,-0.00265044,0.00140771,0.00806880,0.00249338,-0.00260653,-0. 00002773,-0.00040624,-0.00049096,0.00038325,0.00024699,0.00154489,0.01 035493,0.02780276,-0.04819744,-0.00192218,0.00197125,-0.00112648,0.001 46380,-0.00012574,0.00105920,0.07488029,-0.03294764,-0.39246485,0.0139 1686,-0.00280264,-0.01791756,-0.16899890,-0.08066292,0.68550118,-0.000 12430,0.00009184,-0.00014782,0.00037534,0.00008758,0.00041598,-0.00003 242,-0.00001398,-0.00020547,-0.00140611,-0.00391140,-0.00211410,0.0004 0319,0.00019298,0.00015608,-0.00352282,0.00155646,0.00040148,0.0003462 6,0.00002118,0.00007645,0.00039491,-0.00015804,0.00027887,-0.00009950, 0.00017451,-0.00009965,-0.00059957,-0.00041210,-0.00019565,-0.00001408 ,0.00007372,0.00007812,-0.00000925,0.00005397,-0.00004512,0.00164499,0 .00310119,0.00177642,0.00004391,0.00002948,-0.00007048,0.00026816,-0.0 0051495,0.00049979,0.01078007,-0.00502202,0.00764766,-0.00108654,-0.00 101368,-0.00005771,-0.05268244,0.03794409,-0.02199018,0.03924524,0.000 05582,-0.00006181,-0.00025367,-0.00013004,0.00020492,0.00044548,0.0001 6168,-0.00014611,-0.00030186,-0.00071184,-0.00219229,-0.00096947,0.000 13814,0.00019986,0.00002045,-0.00162880,0.00148444,-0.00011608,0.00019 584,-0.00003171,-0.00007745,0.00025816,-0.00069038,0.00073062,-0.00012 799,0.00039143,-0.00013900,-0.00023151,-0.00010763,-0.00016698,-0.0000 0561,0.00002581,0.00003316,0.00000509,0.00001915,-0.00004522,0.0007886 3,0.00133640,-0.00018061,-0.00008280,0.00009928,-0.00010029,0.00011100 ,-0.00009679,0.00015563,0.00191915,-0.00068819,0.00909232,-0.00074810, -0.00006019,-0.00025365,0.03383324,-0.21466788,0.12904990,-0.04979329, 0.25003913,-0.00014654,0.00016257,0.00016074,0.00022952,-0.00011693,0. 00006899,-0.00008724,0.00003708,0.00005696,-0.00023387,-0.00119621,-0. 00097890,0.00013007,0.00006055,0.00010308,-0.00145153,0.00006939,0.000 38137,0.00013613,0.00000727,0.00015185,0.00020807,0.00028071,-0.000496 77,-0.00002319,-0.00009841,0.00005932,-0.00016237,-0.00027470,-0.00010 935,-0.00000964,0.00001813,0.00003078,-0.00000069,0.00001551,-0.000048 99,0.00283568,0.00120721,-0.00166931,-0.00038701,0.00034367,-0.0005196 9,0.00013663,-0.00017719,0.00021767,0.00173656,0.02541312,-0.02897999, -0.00030230,-0.00034772,-0.00049188,-0.02686058,0.12865184,-0.12607011 ,0.01905375,-0.14569866,0.15105262,0.00176029,-0.00159019,0.00011310,- 0.00257213,0.00046253,-0.00568404,0.00005052,0.00033728,0.00167722,0.0 0182394,0.02269343,0.01889210,-0.00192285,-0.00176369,-0.00079213,0.01 419427,-0.01716953,-0.00160098,-0.00527262,-0.00220851,-0.00111256,-0. 00443331,0.00188245,-0.00024947,0.00119966,-0.00145618,0.00022587,0.00 857381,0.00311071,-0.00422107,0.00047559,-0.00083460,-0.00010278,0.000 23583,0.00000062,0.00018584,0.00081355,0.00031426,-0.00002249,-0.00013 113,0.00007232,0.00000312,0.00018324,0.00010372,0.00021586,-0.03678609 ,0.00369780,0.04603010,0.00356699,0.00288082,0.00247436,-0.12466355,0. 13403216,0.03496317,0.00189466,0.01260510,0.00288511,0.26958386,-0.002 94626,-0.00005116,-0.00082504,0.00644661,0.00363144,0.01100189,-0.0001 3567,-0.00186976,-0.00373008,-0.02879511,-0.09356354,-0.05044581,0.009 02968,0.00594112,0.00359327,-0.12494836,0.03529703,0.01693869,0.010629 37,0.00140777,0.00169956,0.01083370,-0.00362322,0.00564093,-0.00281914 ,0.00281022,-0.00119106,-0.01289493,-0.00511264,0.02331520,-0.00009602 ,0.00079738,0.00029042,-0.00102193,-0.00050646,-0.00283768,-0.00794771 ,-0.00954488,-0.00061223,0.00063213,-0.00062655,0.00034102,-0.00128763 ,0.00117173,-0.00133866,0.10165951,0.04915372,-0.07924413,-0.00027217, -0.00090580,0.00051184,0.08391802,-0.28706839,-0.02181277,0.01254157,- 0.03416183,-0.00747729,-0.15109998,0.69868763,0.00028385,0.00037521,0. 00059526,-0.00034388,-0.00066437,-0.00117838,-0.00012600,0.00034941,0. 00068077,0.00385139,0.01142946,0.00488975,-0.00096311,-0.00057181,-0.0 0045056,0.02240017,-0.00435087,-0.00169606,-0.00279749,-0.00088997,0.0 0004434,-0.00160100,0.00112807,-0.00244783,0.00046407,-0.00059051,0.00 048330,-0.00127758,0.03433808,-0.04537267,-0.00062052,-0.00073273,-0.0 0349844,0.00066804,0.00010473,-0.00078355,0.00102086,0.00043179,-0.001 59839,-0.00002904,0.00001096,0.00016824,0.00007354,-0.00012211,0.00019 378,0.02930458,-0.04288783,-0.03941454,0.00342002,0.00231070,-0.002237 19,0.07585538,-0.14551326,-0.14542592,-0.00596188,0.01036944,0.0075743 9,-0.17396933,-0.04652101,0.71861830,-0.00008005,0.00005302,-0.0002254 4,0.00014856,0.00018277,0.00084123,0.00009709,-0.00014119,-0.00037385, -0.00092133,-0.00356824,-0.00235614,0.00026562,0.00025421,0.00016774,- 0.00478295,0.00194123,0.00066078,0.00049677,0.00008776,0.00005567,0.00 045110,-0.00027598,0.00039166,-0.00013489,0.00028131,-0.00014274,0.004 06343,0.00036949,-0.00093444,-0.00005409,0.00000315,-0.00038031,0.0000 3418,0.00004219,0.00073256,-0.00076856,-0.00009690,-0.00012039,0.00006 664,-0.00008749,0.00000808,0.00000999,0.00002872,-0.00008777,0.0066253 4,0.00449758,0.00014288,-0.00039144,-0.00029307,0.00003773,-0.00387533 ,0.01005879,0.01937694,-0.00130755,-0.00031933,-0.00035824,-0.05863618 ,-0.00684342,0.07062459,0.05081006,-0.00006005,0.00007247,-0.00007667, 0.00008441,-0.00010756,0.00023794,0.00000913,0.00001235,-0.00007911,-0 .00022640,-0.00092468,-0.00061570,0.00006608,0.00006602,0.00000478,-0. 00141438,0.00033661,0.00021323,0.00012947,0.00007339,0.00005785,0.0001 8007,0.00002878,0.00007910,-0.00002841,0.00002847,-0.00007186,0.000863 33,-0.00244433,0.00074990,0.00013536,0.00009106,0.00046487,-0.00005721 ,0.00001619,0.00026823,-0.00020906,-0.00013270,-0.00003719,0.00002856, -0.00002694,-0.00000364,0.00001488,-0.00002190,-0.00000578,0.00352468, -0.00188050,-0.00066776,0.00030939,0.00023691,-0.00053512,0.01031487,- 0.00385927,-0.02607756,-0.00021833,-0.00035236,-0.00058745,-0.00075337 ,-0.04083791,-0.00666279,-0.00925601,0.05238732,0.00008810,-0.00032836 ,-0.00001778,0.00024020,0.00033709,-0.00083310,-0.00012849,0.00004827, 0.00024174,-0.00083737,-0.00097558,0.00018948,0.00013666,-0.00006501,0 .00013465,-0.00088707,0.00061353,-0.00012914,0.00010954,0.00003229,0.0 0013570,0.00007425,0.00037825,0.00016922,0.00002249,-0.00026276,-0.000 01514,0.00185256,0.00137028,-0.00030640,-0.00010581,-0.00000099,-0.000 41367,-0.00001777,0.00001954,0.00033860,-0.00029870,-0.00000507,0.0000 8517,0.00001819,-0.00002916,0.00000283,0.00000046,0.00000275,-0.000027 19,0.00231004,-0.00005032,-0.00012268,0.00002847,-0.00000875,-0.000191 51,0.00986106,-0.00858095,-0.01695833,-0.00040884,-0.00039932,0.000174 56,0.07130555,-0.00845203,-0.29394485,-0.08893536,0.00433405,0.3371396 5,0.00369644,-0.00257174,-0.00121688,-0.00546018,0.00076549,-0.0127821 6,0.00022001,0.00123882,0.00304925,0.00657317,0.08070099,0.04776911,-0 .00760735,-0.00551235,-0.00238199,0.09920080,-0.03086310,-0.01766454,- 0.02232399,-0.00616957,-0.00904057,-0.01441009,-0.01064512,0.00645692, 0.00061968,0.00126769,0.00022634,-0.05196853,0.00289535,-0.01400670,0. 00372419,-0.00048151,0.00891741,-0.01010802,-0.00089406,-0.02843277,0. 00925382,0.00607333,0.01604977,-0.00087276,0.00105576,0.00008274,-0.00 038392,0.00065084,0.00105843,-0.05708104,-0.03373610,0.02411317,0.0008 0441,0.00198498,0.00056222,0.03919557,-0.01304106,-0.06489112,0.005655 64,0.00404510,0.00297079,-0.07493984,0.10536688,-0.01936126,0.00940123 ,-0.00302745,0.00607868,0.11730422,0.00281169,-0.00096562,0.00045590,- 0.00308149,-0.00128678,-0.01060260,-0.00022114,0.00146708,0.00295852,0 .01631041,0.05450089,0.03346943,-0.00474183,-0.00416288,-0.00199688,0. 07539005,-0.03565979,-0.01188743,-0.01145781,-0.00155159,-0.00319532,- 0.01224088,-0.00072600,-0.00139954,0.00144290,-0.00227719,0.00089093,0 .01015814,-0.06613512,-0.01770914,0.00056711,-0.00022757,0.02417232,-0 .00053583,0.00465065,-0.00023205,0.00712820,-0.00452969,-0.03222158,0. 00025949,-0.00143300,-0.00068971,0.00145978,-0.00201340,0.00014516,-0. 03987038,-0.03640694,0.02128712,-0.00046454,0.00074267,0.00015550,0.05 706791,-0.11208364,-0.04260776,0.00493705,-0.00015425,-0.00002838,-0.0 1417508,-0.28671726,0.19240902,0.00348968,-0.00247399,0.01178000,-0.16 200240,0.74432633,-0.00177404,0.00090169,-0.00100740,0.00234521,-0.000 13566,0.00548948,0.00018700,-0.00058784,-0.00197059,-0.00376441,-0.027 89240,-0.01593421,0.00254428,0.00189940,0.00086103,-0.03703945,0.01106 659,-0.00635530,-0.00385307,-0.00151908,-0.00229261,0.00830150,-0.0017 9709,0.00393480,-0.00171230,0.00210926,-0.00095177,-0.02471588,-0.0174 3120,-0.29079157,-0.00003637,0.01104755,-0.02917461,-0.01765784,-0.000 82360,-0.02208246,0.00592185,-0.02531893,-0.03054548,0.00018431,-0.000 68355,-0.00011085,-0.00016965,0.00046807,-0.00040463,0.02567097,0.0127 5097,-0.01764648,-0.00039478,-0.00011772,-0.00026509,-0.02271532,0.024 50813,0.04583493,0.00119487,-0.00146996,-0.00087781,0.01310430,0.14613 223,-0.20194594,0.00106565,0.02856943,-0.02581794,0.02272329,-0.066808 16,0.67383809,-0.00007577,-0.00000151,-0.00015804,-0.00002024,0.000112 41,0.00108422,0.00008536,-0.00016232,-0.00022286,-0.00125576,-0.003168 60,-0.00264431,0.00022033,0.00034266,0.00009294,-0.01301893,0.00555977 ,0.00346011,-0.00056738,0.00045783,-0.00012554,-0.00051437,0.00121371, 0.00001083,0.00049059,-0.00014991,-0.00035978,0.00572802,-0.00032258,- 0.00090549,-0.00002744,0.00004185,0.00015761,-0.00000660,0.00002188,-0 .00000935,-0.00034321,0.00141839,-0.00085375,-0.00000530,0.00004268,0. 00002830,0.00027166,-0.00036325,-0.00026069,0.00137595,0.00162648,0.00 021972,-0.00040416,-0.00049502,-0.00019228,0.00380028,0.00184252,0.004 22045,-0.00016772,-0.00033787,-0.00029869,0.00500188,0.00005256,-0.000 91514,-0.00151740,-0.00040926,-0.00050651,-0.05049516,0.06776685,0.030 58896,0.05144562,0.00012471,-0.00044353,-0.00003661,0.00007423,0.00034 186,-0.00022171,-0.00006766,-0.00006538,0.00014257,-0.00004074,0.00024 066,0.00001936,-0.00001884,-0.00002814,0.00003697,0.00111215,-0.000225 74,0.00007720,0.00015794,0.00009912,0.00025833,-0.00058189,0.00216667, -0.00032368,0.00088242,-0.00098495,-0.00022890,0.00182827,-0.00377265, -0.01061156,-0.00003131,0.00025240,-0.00002372,-0.00011891,-0.00005926 ,-0.00024039,-0.00002938,0.00078105,0.00011931,0.00000656,0.00001976,- 0.00003772,0.00003781,-0.00010732,-0.00001682,-0.00078599,-0.00005333, 0.00022489,0.00011294,-0.00008776,-0.00001321,0.00082390,-0.00187199,0 .00223611,0.00025260,-0.00038907,-0.00026445,0.00885860,-0.03430997,-0 .00374987,-0.00040858,-0.00028778,0.00024239,0.06290136,-0.24688082,-0 .09486836,-0.07508972,0.28566591,-0.00004892,0.00021860,0.00021925,0.0 0003932,-0.00019896,-0.00020368,-0.00006699,0.00008048,0.00017736,0.00 010949,0.00058583,0.00021516,-0.00003188,-0.00002617,0.00000591,0.0010 9315,-0.00057542,0.00038078,-0.00044591,0.00010277,0.00012662,0.000347 83,0.00015765,-0.00066961,-0.00026482,-0.00018815,0.00005418,0.0068577 4,-0.02573627,-0.02286888,0.00035930,-0.00022840,-0.00062936,-0.000076 29,-0.00021515,-0.00043785,-0.00067002,0.00051905,-0.00325193,0.000108 12,-0.00037344,-0.00009926,0.00024534,-0.00037547,-0.00006189,-0.00081 660,-0.00008958,-0.00004093,0.00009528,-0.00001347,-0.00001970,0.00065 404,0.00167928,-0.00150408,-0.00028209,0.00027532,0.00021077,-0.004322 36,0.01502829,0.00674466,-0.00019057,0.00044094,0.00016653,0.02971735, -0.09834792,-0.08178172,-0.03241026,0.10727970,0.10326773||0.00000415, 0.00000027,-0.00000636,-0.00000095,-0.00000479,-0.00000074,0.00000017, 0.00000162,0.00000289,0.00001593,0.00000900,0.00000159,-0.00000261,-0. 00000282,-0.00000242,0.00000973,-0.00000584,0.00001293,-0.00000172,0.0 0000379,0.00000021,-0.00001437,-0.00000340,-0.00000015,0.00000490,-0.0 0000095,0.00000263,-0.00000864,0.00000057,-0.00000654,-0.00000305,-0.0 0000535,-0.00000248,0.00000011,0.00000385,-0.00000046,-0.00000083,0.00 000463,-0.00000653,0.00000283,0.00000036,0.00000045,0.00000001,0.,0.00 000065,-0.00000754,-0.00000196,0.00000604,-0.00000177,0.00000082,0.000 00027,0.00000407,-0.00000582,-0.00000479,0.00000124,-0.00000003,0.0000 0017,0.00000373,0.00000116,0.00000605,0.00000141,0.00000037,0.00000021 ,-0.00000344,0.00000569,-0.00000445,-0.00000337,-0.00000116,0.00000082 |||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 13:12:50 2016.