Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5060. 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 10-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,qst2) freq am1 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.10067 2.09325 1.98101 C 0.75868 1.43526 1.78605 C 0.54344 0.00557 1.88907 H -0.48987 -0.34323 2.03065 C 1.57783 -0.84708 1.81141 H 1.4368 -1.93516 1.89395 C 2.97964 -0.38801 1.65541 H 3.51855 -1.0718 0.94545 H 3.48738 -0.49433 2.65486 C 3.12646 1.04405 1.16548 H 4.05568 1.488 1.61439 H 3.27524 1.04312 0.0493 C 1.96843 1.9213 1.46466 H 2.15111 3.00257 1.37472 H 1.18478 -0.37476 -0.65292 C 1.91948 -1.13674 -0.39066 C 1.7593 -2.33592 0.20538 H 0.85698 -2.82965 0.56765 C 3.1074 -2.9769 0.32406 O 3.51689 -4.03149 0.77126 O 4.06315 -2.10081 -0.2281 C 3.37746 -0.95575 -0.68031 O 4.04522 -0.07776 -1.19322 Add virtual bond connecting atoms C17 and H6 Dist= 3.34D+00. Add virtual bond connecting atoms H18 and H6 Dist= 3.22D+00. Add virtual bond connecting atoms O21 and H8 Dist= 3.12D+00. Add virtual bond connecting atoms C22 and H8 Dist= 3.09D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -3.32926 0.20096 -1.31025 C -2.4536 0.0001 -0.68751 C -2.34124 -0.97572 0.22994 H -3.10917 -1.71013 0.48654 C -1.01947 -0.99871 0.94804 H -0.9546 -1.81985 1.70417 C -0.8317 0.3727 1.6118 H 0.17475 0.41196 2.10319 H -1.60398 0.5004 2.41168 C -0.95893 1.48011 0.57051 H -1.79591 2.17264 0.8396 H -0.01751 2.08659 0.52793 C -1.23516 0.87354 -0.81237 H -1.35739 1.67528 -1.58212 H -0.23139 -0.47375 -2.21037 C -0.06679 -0.05133 -1.18515 C 0.0626 -1.17627 -0.12773 H -0.03438 -2.18938 -0.59764 C 1.46621 -1.01794 0.40868 O 2.11316 -1.62265 1.24768 O 2.13139 0.03512 -0.22702 C 1.27522 0.64206 -1.15138 O 1.74413 1.58509 -1.76693 Iteration 1 RMS(Cart)= 0.10775014 RMS(Int)= 0.69994171 Iteration 2 RMS(Cart)= 0.07332992 RMS(Int)= 0.68856700 Iteration 3 RMS(Cart)= 0.05118990 RMS(Int)= 0.68813169 Iteration 4 RMS(Cart)= 0.03529877 RMS(Int)= 0.68858171 Iteration 5 RMS(Cart)= 0.02731025 RMS(Int)= 0.69076705 Iteration 6 RMS(Cart)= 0.01849245 RMS(Int)= 0.69251481 Iteration 7 RMS(Cart)= 0.01344235 RMS(Int)= 0.69369510 Iteration 8 RMS(Cart)= 0.01086002 RMS(Int)= 0.69453713 Iteration 9 RMS(Cart)= 0.00129266 RMS(Int)= 0.69488816 Iteration 10 RMS(Cart)= 0.00027960 RMS(Int)= 0.69501612 Iteration 11 RMS(Cart)= 0.00010003 RMS(Int)= 0.69506378 Iteration 12 RMS(Cart)= 0.00003728 RMS(Int)= 0.69508183 Iteration 13 RMS(Cart)= 0.00001422 RMS(Int)= 0.69508876 Iteration 14 RMS(Cart)= 0.00000550 RMS(Int)= 0.69509146 Iteration 15 RMS(Cart)= 0.00000215 RMS(Int)= 0.69509251 Iteration 16 RMS(Cart)= 0.00000085 RMS(Int)= 0.69509293 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.69509310 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.69509316 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.69509319 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.69509320 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.69509320 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.69509320 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.69509320 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.69509320 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.69509320 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0782 2.0720 -0.0062 -0.0062 2 2.7391 2.6312 -0.0996 -0.1079 1.0837 3 2.5375 2.6766 0.1527 0.1391 0.9112 4 2.0782 2.0720 -0.0063 -0.0063 5 2.5375 2.6957 0.1527 0.1582 1.0357 6 2.0792 2.0137 0.0169 -0.0656 -3.8862 7 2.8030 2.8386 0.0490 0.0356 0.7264 8 4.1527 3.5333 -0.6249 -0.6193 0.9911 9 3.3357 3.8533 0.4033 0.5176 1.2834 10 3.2155 3.8921 0.7604 0.6766 0.8898 11 2.1229 2.0032 -0.0026 -0.1198 12 2.1279 2.1214 -0.0065 -0.0065 13 2.8736 2.8023 0.0045 -0.0713 14 3.1239 4.4037 1.3350 1.2798 0.9587 15 3.0916 4.7992 1.7076 1.7076 1.0000 16 2.1229 2.1189 -0.0040 -0.0040 17 2.1279 2.1248 -0.0051 -0.0032 18 2.8030 2.7712 0.0490 -0.0318 -0.6497 19 2.0792 2.0961 0.0169 0.0169 1.0000 20 6.7599 4.9345 -1.9286 -1.8254 0.9465 21 2.0607 2.0895 0.0288 0.0288 1.0000 22 2.5486 2.7572 0.1896 0.2085 1.1001 23 2.8298 2.8970 0.0127 0.0672 5.2797 24 2.0607 2.1233 0.0288 0.0626 2.1727 25 2.8297 2.8546 0.0128 0.0248 1.9471 26 2.2988 2.3020 0.0032 0.0032 27 2.6630 2.6683 -0.0102 0.0053 -0.5214 28 2.6630 2.7106 -0.0101 0.0476 -4.7230 29 2.2988 2.3020 0.0032 0.0032 30 2.0505 2.1215 0.0752 0.0710 0.9440 31 2.1292 2.1103 -0.0204 -0.0189 0.9287 32 2.1035 2.0498 -0.0548 -0.0537 0.9783 33 2.0505 2.1171 0.0752 0.0666 0.8853 34 2.1035 2.0691 -0.0549 -0.0344 0.6260 35 2.1292 2.0969 -0.0204 -0.0323 1.5864 36 2.1234 2.0427 -0.0787 -0.0807 1.0257 37 2.1384 2.0597 -0.1313 -0.0787 0.5993 38 2.1366 1.9677 -0.1377 -0.1689 1.2270 39 2.0209 2.0418 -0.0428 0.0208 -0.4875 40 0.9215 1.4516 0.5023 0.5301 1.0554 41 1.6256 1.7728 0.1354 0.1471 1.0867 42 1.7005 1.1444 -0.4918 -0.5561 1.1307 43 2.1002 1.5016 -0.5216 -0.5987 1.1477 44 1.9086 1.8988 -0.0004 -0.0098 45 1.8792 1.8735 0.0121 -0.0057 -0.4745 46 2.0005 2.0315 -0.0397 0.0310 -0.7821 47 1.8620 1.8961 0.0080 0.0340 48 1.9000 1.8712 0.0135 -0.0288 -2.1250 49 1.9085 1.8894 0.0086 -0.0191 50 3.1060 2.6729 -0.3533 -0.4331 1.2256 51 3.3189 3.8258 0.4786 0.5070 1.0593 52 2.1454 1.7756 -0.3500 -0.3697 1.0564 53 1.9000 1.9127 0.0128 0.0127 0.9893 54 1.9085 1.9156 0.0093 0.0071 55 2.0005 1.9628 -0.0397 -0.0377 0.9480 56 1.8620 1.8682 0.0080 0.0061 57 1.9086 1.8967 -0.0026 -0.0119 58 1.8792 1.9054 0.0143 0.0261 1.8233 59 2.1384 2.1632 -0.1312 0.0248 -0.1892 60 2.1234 2.1237 -0.0787 0.0003 -0.0042 61 1.3719 1.5542 0.2448 0.1824 0.7449 62 2.0209 1.8939 -0.0428 -0.1270 2.9673 63 0.9279 1.3560 0.4841 0.4281 0.8843 64 2.4981 2.2361 -0.2860 -0.2620 0.9160 65 1.0890 1.3858 0.4129 0.2968 0.7189 66 2.1324 2.0711 -0.1099 -0.0613 0.5574 67 1.5545 1.7360 0.2106 0.1815 0.8619 68 2.2752 2.2215 -0.1665 -0.0536 0.3220 69 2.1235 2.1493 -0.1115 0.0258 -0.2311 70 1.8845 1.8033 -0.0337 -0.0812 2.4088 71 1.2978 1.5621 0.3074 0.2643 0.8599 72 1.5664 1.6459 0.1741 0.0795 0.4568 73 1.8822 1.9654 0.0466 0.0831 1.7853 74 1.8158 2.1072 0.2976 0.2914 0.9791 75 1.7577 1.7500 -0.0105 -0.0077 0.7350 76 2.2753 2.2015 -0.1666 -0.0738 0.4430 77 1.8846 1.9031 -0.0338 0.0185 -0.5468 78 2.1233 2.0678 -0.1113 -0.0555 0.4986 79 2.3508 2.3420 -0.0128 -0.0088 0.6862 80 1.8896 1.8967 0.0244 0.0071 0.2898 81 2.0428 2.0428 -0.0117 -0.0001 0.0049 82 1.4559 1.2176 -0.2377 -0.2383 1.0028 83 1.8764 1.8903 0.0186 0.0139 0.7493 84 1.4537 1.3982 -0.0903 -0.0555 0.6147 85 2.0074 2.0767 0.1365 0.0693 0.5079 86 1.8896 1.9291 0.0244 0.0395 1.6200 87 2.3507 2.3263 -0.0127 -0.0245 1.9205 88 2.0428 2.0277 -0.0117 -0.0151 1.2892 89 0.1311 0.0359 -0.0655 -0.0952 1.4523 90 -3.0114 -3.1178 -0.0587 -0.1064 1.8134 91 -3.0114 -3.0454 3.0701 -0.0340 -0.0111 92 0.1293 0.0840 -0.0646 -0.0452 0.7002 93 -3.1136 2.6825 2.6192 5.7961 2.2129 94 -0.0082 0.0665 -0.0019 0.0746 95 -2.5661 -2.3013 0.2193 0.2648 1.2074 96 0.0289 -0.5189 -0.5169 -0.5478 1.0599 97 3.1343 -3.1350 0.0036 -6.2693 98 0.5764 0.7805 0.2248 0.2040 0.9076 99 3.1343 3.0556 -3.1379 -0.0787 0.0251 100 0.0289 0.4717 0.4880 0.4428 0.9074 101 -2.0446 -1.5876 0.5093 0.4571 0.8975 102 -0.0082 -0.0980 0.0101 -0.0898 -8.8675 103 -3.1136 -2.6819 0.4944 0.4317 0.8732 104 1.0960 1.5420 0.5157 0.4460 0.8649 105 1.8993 1.9562 0.0893 0.0569 0.6370 106 1.3670 1.5146 0.1491 0.1476 0.9904 107 -1.2761 -1.7373 -0.4131 -0.4612 1.1164 108 -1.8085 -2.1789 -0.3533 -0.3704 1.0484 109 -2.4533 -2.7498 -0.3135 -0.2966 0.9460 110 1.8131 1.4846 -0.3295 -0.3285 0.9969 111 -0.3145 -0.6347 -0.3231 -0.3201 0.9906 112 0.7225 0.9492 0.1624 0.2267 1.3960 113 -1.2943 -1.0995 0.1463 0.1947 1.3308 114 2.8613 3.0644 -2.9889 0.2031 -0.0680 115 -0.1460 -0.5897 -0.4633 -0.4437 0.9578 116 -2.1627 -2.6384 -0.4793 -0.4757 0.9924 117 1.9928 1.5255 -0.4729 -0.4673 0.9881 118 1.1888 1.0703 -0.1067 -0.1185 1.1108 119 -1.1213 -1.1325 -0.0202 -0.0112 0.5542 120 3.0088 2.9984 -0.0069 -0.0104 121 3.0628 3.1036 0.0266 0.0408 1.5333 122 0.7527 0.9008 0.1131 0.1481 1.3095 123 -1.4004 -1.2515 0.1264 0.1489 1.1782 124 -1.1197 -1.1510 0.0390 -0.0313 -0.8009 125 2.8533 2.9294 0.1255 0.0761 0.6060 126 0.7003 0.7771 0.1388 0.0769 0.5537 127 -0.0782 -0.0442 0.0210 0.0340 1.6158 128 1.8728 2.0426 0.1265 0.1698 1.3417 129 1.3993 1.3512 -0.0597 -0.0481 0.8054 130 -2.8562 -2.8977 -0.0411 -0.0415 1.0093 131 -0.7984 -0.8595 -0.0188 -0.0611 3.2548 132 2.5782 2.3432 -0.2382 -0.2350 0.9866 133 -1.6769 -1.8932 -0.2153 -0.2163 1.0045 134 0.4348 0.2316 -0.2172 -0.2032 0.9356 135 -1.5616 -1.8102 -0.2559 -0.2486 0.9715 136 0.4665 0.2366 -0.2330 -0.2299 0.9866 137 2.5782 2.3613 -0.2349 -0.2168 0.9230 138 0.4665 0.2324 -0.2331 -0.2342 1.0045 139 2.4947 2.2792 -0.2103 -0.2155 1.0248 140 -1.6769 -1.8793 -0.2121 -0.2024 0.9540 141 -0.5059 -0.5937 -0.0585 -0.0878 1.5020 142 1.5205 1.5172 -0.0150 -0.0033 0.2231 143 -2.6520 -2.6265 0.0194 0.0255 1.3169 144 -0.9974 -0.7161 0.2813 0.2813 0.9998 145 1.3866 1.6287 0.2491 0.2421 0.9720 146 -0.3145 0.3338 0.6374 0.6484 1.0172 147 2.8613 3.0084 0.1273 0.1471 1.1557 148 -1.0059 -1.0689 -0.0209 -0.0631 3.0101 149 -2.4533 -1.7870 0.6494 0.6663 1.0261 150 0.7225 0.8876 0.1393 0.1651 1.1854 151 3.1386 3.0935 -0.0090 -0.0451 152 1.8131 2.4643 0.6332 0.6512 1.0284 153 -1.2942 -1.1443 0.1231 0.1500 1.2180 154 1.1218 1.0616 -0.0251 -0.0602 2.3974 155 1.1077 1.2247 0.0272 0.1170 4.3011 156 -1.0269 -0.9897 0.0260 0.0372 1.4312 157 -2.9599 -2.9259 -0.0173 0.0340 -1.9663 158 -2.6144 -2.8749 -0.2447 -0.2605 1.0645 159 1.5343 1.1939 -0.2459 -0.3403 1.3839 160 -0.3988 -0.7423 -0.2892 -0.3435 1.1877 161 -1.1364 -1.0597 0.0789 0.0767 0.9715 162 3.0122 3.0091 -3.0639 -0.0032 0.0010 163 1.0792 1.0729 0.0344 -0.0063 -0.1840 164 0.0611 0.0319 -0.0307 -0.0293 0.9520 165 1.3855 1.6894 0.3674 0.3039 0.8273 166 -1.7558 -1.9545 -0.1812 -0.1987 1.0962 167 -1.3248 -1.6923 -0.3981 -0.3675 0.9231 168 -1.2845 -1.6693 -0.4090 -0.3848 0.9408 169 -0.0004 -0.0347 0.0001 -0.0343 170 3.1414 2.6046 -0.5486 -0.5369 0.9787 171 1.8168 1.9305 0.1505 0.1137 0.7555 172 1.8571 1.9534 0.1395 0.0963 0.6905 173 3.1412 -2.6951 -2.5930 -5.8363 2.2508 174 -0.0001 -0.0558 0.0000 -0.0557 175 2.1588 2.2049 -0.0348 0.0461 -1.3257 176 -0.9827 -0.9232 -0.0446 0.0595 -1.3330 177 2.0745 2.6412 -2.5105 0.5667 -0.2257 178 -3.1415 -2.6216 0.5410 0.5199 0.9610 179 0.0002 0.5334 0.5312 0.5333 1.0040 180 -1.0671 -0.9558 0.0968 0.1113 1.1499 181 0.0001 0.0646 0.0068 0.0645 182 -3.1414 -3.0635 3.1385 0.0779 0.0248 183 1.7656 1.3999 -0.3468 -0.3657 1.0546 184 -1.3761 -1.6742 -0.3564 -0.2981 0.8362 185 1.2443 0.8755 -0.3151 -0.3688 1.1704 186 -1.8974 -2.1985 -0.3248 -0.3012 0.9272 187 -3.1414 3.1048 0.0029 6.2462 188 0.0002 0.0308 -0.0068 0.0307 189 0.0005 -0.4949 -0.5314 -0.4954 0.9323 190 -3.1412 2.7142 2.6005 5.8554 2.2516 191 1.0482 1.2813 0.1900 0.2331 1.2266 192 -0.0001 0.0114 0.0114 0.0115 1.0048 193 -2.0934 -1.8059 0.1822 0.2875 1.5783 194 3.1414 -3.0759 -3.1380 -6.2173 1.9813 195 0.0000 -0.0480 -0.0114 -0.0480 4.2050 196 3.1416 3.0827 -0.0035 -0.0589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 1.0997 1.0931 calculate D2E/DX2 analyti! ! R2 R(2,3) 1.3924 1.4495 1.3441 calculate D2E/DX2 analyti! ! R3 R(2,13) 1.4164 1.3428 1.5044 calculate D2E/DX2 analyti! ! R4 R(3,4) 1.0964 1.0997 1.0931 calculate D2E/DX2 analyti! ! R5 R(3,5) 1.4265 1.3428 1.5044 calculate D2E/DX2 analyti! ! R6 R(5,6) 1.0656 1.1003 1.1181 calculate D2E/DX2 analyti! ! R7 R(5,7) 1.5021 1.4833 1.5351 calculate D2E/DX2 analyti! ! R8 R(5,17) 1.8698 2.1975 1.5361 calculate D2E/DX2 analyti! ! R9 R(6,17) 2.0391 1.7652 2.192 calculate D2E/DX2 analyti! ! R10 R(6,18) 2.0596 1.7016 2.5063 calculate D2E/DX2 analyti! ! R11 R(7,8) 1.06 1.1234 1.1207 calculate D2E/DX2 analyti! ! R12 R(7,9) 1.1226 1.1261 1.1192 calculate D2E/DX2 analyti! ! R13 R(7,10) 1.4829 1.5206 1.5254 calculate D2E/DX2 analyti! ! R14 R(8,21) 2.3303 1.6531 3.066 calculate D2E/DX2 analyti! ! R15 R(8,22) 2.5396 1.636 3.4433 calculate D2E/DX2 analyti! ! R16 R(10,11) 1.1213 1.1234 1.1192 calculate D2E/DX2 analyti! ! R17 R(10,12) 1.1244 1.1261 1.1207 calculate D2E/DX2 analyti! ! R18 R(10,13) 1.4664 1.4833 1.5351 calculate D2E/DX2 analyti! ! R19 R(13,14) 1.1092 1.1003 1.1181 calculate D2E/DX2 analyti! ! R20 R(13,16) 2.6112 3.5772 1.536 calculate D2E/DX2 analyti! ! R21 R(15,16) 1.1057 1.0905 1.121 calculate D2E/DX2 analyti! ! R22 R(16,17) 1.459 1.3487 1.5493 calculate D2E/DX2 analyti! ! R23 R(16,22) 1.533 1.4975 1.5109 calculate D2E/DX2 analyti! ! R24 R(17,18) 1.1236 1.0905 1.121 calculate D2E/DX2 analyti! ! R25 R(17,19) 1.5106 1.4974 1.5109 calculate D2E/DX2 analyti! ! R26 R(19,20) 1.2182 1.2165 1.2199 calculate D2E/DX2 analyti! ! R27 R(19,21) 1.412 1.4092 1.3984 calculate D2E/DX2 analyti! ! R28 R(21,22) 1.4344 1.4092 1.3985 calculate D2E/DX2 analyti! ! R29 R(22,23) 1.2182 1.2165 1.2199 calculate D2E/DX2 analyti! ! A1 A(1,2,3) 121.5526 117.4849 126.1026 calculate D2E/DX2 analyti! ! A2 A(1,2,13) 120.9109 121.9959 119.6593 calculate D2E/DX2 analyti! ! A3 A(3,2,13) 117.4448 120.5192 114.2341 calculate D2E/DX2 analyti! ! A4 A(2,3,4) 121.3005 117.4849 126.1048 calculate D2E/DX2 analyti! ! A5 A(2,3,5) 118.55 120.5193 114.2276 calculate D2E/DX2 analyti! ! A6 A(4,3,5) 120.1459 121.9959 119.6636 calculate D2E/DX2 analyti! ! A7 A(3,5,6) 117.0355 121.6599 112.6426 calculate D2E/DX2 analyti! ! A8 A(3,5,7) 118.0101 122.5194 107.4697 calculate D2E/DX2 analyti! ! A9 A(3,5,17) 112.7393 122.4187 106.6412 calculate D2E/DX2 analyti! ! A10 A(6,5,7) 116.9853 115.7908 110.89 calculate D2E/DX2 analyti! ! A11 A(6,5,17) 83.1728 52.7997 110.355 calculate D2E/DX2 analyti! ! A12 A(7,5,17) 101.5712 93.1404 108.6574 calculate D2E/DX2 analyti! ! A13 A(5,6,17) 65.5697 97.432 41.0739 calculate D2E/DX2 analyti! ! A14 A(5,6,18) 86.0337 120.3354 60.5614 calculate D2E/DX2 analyti! ! A15 A(5,7,8) 108.7945 109.3565 109.3131 calculate D2E/DX2 analyti! ! A16 A(5,7,9) 107.3426 107.6719 109.0599 calculate D2E/DX2 analyti! ! A17 A(5,7,10) 116.3986 114.62 110.0717 calculate D2E/DX2 analyti! ! A18 A(8,7,9) 108.6366 106.6867 107.598 calculate D2E/DX2 analyti! ! A19 A(8,7,10) 107.2126 108.8616 110.4136 calculate D2E/DX2 analyti! ! A20 A(9,7,10) 108.2566 109.3505 110.3339 calculate D2E/DX2 analyti! ! A21 L(7,8,21,12,-1) 153.1448 177.9585 137.4677 calculate D2E/DX2 analyti! ! A22 L(7,8,21,12,-2) 219.2043 190.1564 245.002 calculate D2E/DX2 analyti! ! A23 A(7,8,22) 101.7363 122.9202 82.8146 calculate D2E/DX2 analyti! ! A24 A(7,10,11) 109.5893 108.8614 110.3329 calculate D2E/DX2 analyti! ! A25 A(7,10,12) 109.7559 109.3505 110.4108 calculate D2E/DX2 analyti! ! A26 A(7,10,13) 112.4611 114.6202 110.0653 calculate D2E/DX2 analyti! ! A27 A(11,10,12) 107.0377 106.6867 107.6081 calculate D2E/DX2 analyti! ! A28 A(11,10,13) 108.6723 109.3564 109.0581 calculate D2E/DX2 analyti! ! A29 A(12,10,13) 109.1701 107.6718 109.3153 calculate D2E/DX2 analyti! ! A30 A(2,13,10) 123.9421 122.5193 107.4809 calculate D2E/DX2 analyti! ! A31 A(2,13,14) 121.6784 121.6596 112.6381 calculate D2E/DX2 analyti! ! A32 A(2,13,16) 89.0506 78.6019 106.6557 calculate D2E/DX2 analyti! ! A33 A(10,13,14) 108.5126 115.7911 110.8852 calculate D2E/DX2 analyti! ! A34 A(10,13,16) 77.6935 53.1641 108.643 calculate D2E/DX2 analyti! ! A35 A(14,13,16) 128.1181 143.1283 110.3534 calculate D2E/DX2 analyti! ! A36 A(13,16,15) 79.4002 62.3938 109.7041 calculate D2E/DX2 analyti! ! A37 A(13,16,17) 118.6645 122.1759 109.5769 calculate D2E/DX2 analyti! ! A38 A(13,16,22) 99.4637 89.0645 113.1943 calculate D2E/DX2 analyti! ! A39 A(15,16,17) 127.2849 130.3576 111.2753 calculate D2E/DX2 analyti! ! A40 A(15,16,22) 123.1441 121.668 108.8926 calculate D2E/DX2 analyti! ! A41 A(17,16,22) 103.3202 107.9744 104.11 calculate D2E/DX2 analyti! ! A42 A(5,17,16) 89.5036 74.3585 109.5857 calculate D2E/DX2 analyti! ! A43 A(5,17,18) 94.3059 89.7493 109.6998 calculate D2E/DX2 analyti! ! A44 A(5,17,19) 112.6082 107.8443 113.181 calculate D2E/DX2 analyti! ! A45 A(6,17,16) 120.7361 104.0392 138.1442 calculate D2E/DX2 analyti! ! A46 A(6,17,19) 100.2679 100.7104 99.5064 calculate D2E/DX2 analyti! ! A47 A(16,17,18) 126.1368 130.3651 111.2779 calculate D2E/DX2 analyti! ! A48 A(16,17,19) 109.0389 107.9808 104.1108 calculate D2E/DX2 analyti! ! A49 A(18,17,19) 118.4739 121.6542 108.8984 calculate D2E/DX2 analyti! ! A50 A(17,19,20) 134.1878 134.6898 133.2266 calculate D2E/DX2 analyti! ! A51 A(17,19,21) 108.6707 108.2651 111.0638 calculate D2E/DX2 analyti! ! A52 A(20,19,21) 117.0418 117.0451 115.7014 calculate D2E/DX2 analyti! ! A53 A(8,21,19) 69.764 83.4194 56.1858 calculate D2E/DX2 analyti! ! A54 A(19,21,22) 108.308 107.5115 109.6375 calculate D2E/DX2 analyti! ! A55 A(8,22,16) 80.1092 83.2911 72.9379 calculate D2E/DX2 analyti! ! A56 A(8,22,23) 118.986 115.0149 130.6517 calculate D2E/DX2 analyti! ! A57 A(16,22,21) 110.5308 108.2682 111.0615 calculate D2E/DX2 analyti! ! A58 A(16,22,23) 133.2866 134.6878 133.2286 calculate D2E/DX2 analyti! ! A59 A(21,22,23) 116.1787 117.044 115.7016 calculate D2E/DX2 analyti! ! D1 D(1,2,3,4) 2.0568 7.509 0.0007 calculate D2E/DX2 analyti! ! D2 D(1,2,3,5) -178.6377 -172.5418 -179.2649 calculate D2E/DX2 analyti! ! D3 D(13,2,3,4) -174.4906 -172.5417 179.268 calculate D2E/DX2 analyti! ! D4 D(13,2,3,5) 4.815 7.4075 0.0024 calculate D2E/DX2 analyti! ! D5 D(1,2,13,10) 153.6976 -178.3952 121.7442 calculate D2E/DX2 analyti! ! D6 D(1,2,13,14) 3.8078 -0.4692 -0.6877 calculate D2E/DX2 analyti! ! D7 D(1,2,13,16) -131.8541 -147.0269 -121.8936 calculate D2E/DX2 analyti! ! D8 D(3,2,13,10) -29.7316 1.6578 -57.5746 calculate D2E/DX2 analyti! ! D9 D(3,2,13,14) -179.6214 179.5838 179.9935 calculate D2E/DX2 analyti! ! D10 D(3,2,13,16) 44.7166 33.0261 58.7877 calculate D2E/DX2 analyti! ! D11 D(2,3,5,6) 175.0721 179.584 -179.9914 calculate D2E/DX2 analyti! ! D12 D(2,3,5,7) 27.0265 1.6578 57.5755 calculate D2E/DX2 analyti! ! D13 D(2,3,5,17) -90.9616 -117.1489 -58.7907 calculate D2E/DX2 analyti! ! D14 D(4,3,5,6) -5.6141 -0.469 0.6914 calculate D2E/DX2 analyti! ! D15 D(4,3,5,7) -153.6597 -178.3953 -121.7416 calculate D2E/DX2 analyti! ! D16 D(4,3,5,17) 88.3522 62.798 121.8922 calculate D2E/DX2 analyti! ! D17 D(3,5,6,17) 112.0838 108.824 119.0595 calculate D2E/DX2 analyti! ! D18 D(3,5,6,18) 86.7795 78.3209 95.4025 calculate D2E/DX2 analyti! ! D19 D(7,5,6,17) -99.5401 -73.118 -120.4523 calculate D2E/DX2 analyti! ! D20 D(7,5,6,18) -124.8443 -103.6211 -144.1093 calculate D2E/DX2 analyti! ! D21 D(3,5,7,8) -157.5545 -140.5631 -176.4859 calculate D2E/DX2 analyti! ! D22 D(3,5,7,9) 85.0638 103.8843 66.1252 calculate D2E/DX2 analyti! ! D23 D(3,5,7,10) -36.3629 -18.022 -55.0502 calculate D2E/DX2 analyti! ! D24 D(6,5,7,8) 54.384 41.3973 60.0023 calculate D2E/DX2 analyti! ! D25 D(6,5,7,9) -62.9977 -74.1553 -57.3866 calculate D2E/DX2 analyti! ! D26 D(6,5,7,10) 175.5756 163.9384 -178.562 calculate D2E/DX2 analyti! ! D27 D(17,5,7,8) -33.7874 -8.3628 -61.4528 calculate D2E/DX2 analyti! ! D28 D(17,5,7,9) -151.1691 -123.9154 -178.8417 calculate D2E/DX2 analyti! ! D29 D(17,5,7,10) 87.4041 114.1783 59.983 calculate D2E/DX2 analyti! ! D30 D(3,5,17,16) 61.3232 68.1144 55.887 calculate D2E/DX2 analyti! ! D31 D(3,5,17,18) -64.8873 -64.2462 -66.5599 calculate D2E/DX2 analyti! ! D32 D(3,5,17,19) 171.7964 172.393 171.5994 calculate D2E/DX2 analyti! ! D33 D(6,5,17,16) 177.8228 175.4853 178.5342 calculate D2E/DX2 analyti! ! D34 D(6,5,17,18) 51.6122 43.1248 56.0872 calculate D2E/DX2 analyti! ! D35 D(6,5,17,19) -71.704 -80.2361 -65.7534 calculate D2E/DX2 analyti! ! D36 D(7,5,17,16) -65.9475 -64.1565 -59.6838 calculate D2E/DX2 analyti! ! D37 D(7,5,17,18) 167.8419 163.483 177.8693 calculate D2E/DX2 analyti! ! D38 D(7,5,17,19) 44.5257 40.1222 56.0286 calculate D2E/DX2 analyti! ! D39 D(5,6,17,16) -2.5331 -4.4813 -2.0699 calculate D2E/DX2 analyti! ! D40 D(5,6,17,19) 117.032 107.3046 121.8052 calculate D2E/DX2 analyti! ! D41 D(5,7,8,22) 77.419 80.1734 73.3339 calculate D2E/DX2 analyti! ! D42 D(9,7,8,22) -166.0251 -163.6458 -168.3605 calculate D2E/DX2 analyti! ! D43 D(10,7,8,22) -49.2438 -45.7447 -47.8948 calculate D2E/DX2 analyti! ! D44 D(5,7,10,11) 134.255 147.7179 120.4261 calculate D2E/DX2 analyti! ! D45 D(5,7,10,12) -108.4698 -96.0779 -120.7506 calculate D2E/DX2 analyti! ! D46 D(5,7,10,13) 13.268 24.9095 0.023 calculate D2E/DX2 analyti! ! D47 D(8,7,10,11) -103.718 -89.4737 -118.7971 calculate D2E/DX2 analyti! ! D48 D(8,7,10,12) 13.5572 26.7305 0.0262 calculate D2E/DX2 analyti! ! D49 D(8,7,10,13) 135.295 147.7179 120.7998 calculate D2E/DX2 analyti! ! D50 D(9,7,10,11) 13.3132 26.7306 0.016 calculate D2E/DX2 analyti! ! D51 D(9,7,10,12) 130.5884 142.9349 118.8393 calculate D2E/DX2 analyti! ! D52 D(9,7,10,13) -107.6738 -96.0777 -120.3871 calculate D2E/DX2 analyti! ! D53 D(5,7,21,19) -34.0172 -28.9838 -35.6862 calculate D2E/DX2 analyti! ! D54 D(9,7,21,19) 86.9267 87.1182 85.4018 calculate D2E/DX2 analyti! ! D55 D(10,7,21,19) -150.4885 -151.9496 -149.7306 calculate D2E/DX2 analyti! ! D56 D(7,8,22,16) -41.0322 -57.1479 -24.9113 calculate D2E/DX2 analyti! ! D57 D(7,8,22,23) 93.3197 79.4458 107.9936 calculate D2E/DX2 analyti! ! D58 D(7,10,13,2) 19.1264 -18.022 55.0165 calculate D2E/DX2 analyti! ! D59 D(7,10,13,14) 172.3687 163.9386 178.5271 calculate D2E/DX2 analyti! ! D60 D(7,10,13,16) -61.2446 -57.6318 -60.0322 calculate D2E/DX2 analyti! ! D61 D(11,10,13,2) -102.3849 -140.563 -66.1526 calculate D2E/DX2 analyti! ! D62 D(11,10,13,14) 50.8574 41.3976 57.3581 calculate D2E/DX2 analyti! ! D63 D(11,10,13,16) 177.2442 179.8272 178.7987 calculate D2E/DX2 analyti! ! D64 D(12,10,13,2) 141.1967 103.8844 176.4462 calculate D2E/DX2 analyti! ! D65 D(12,10,13,14) -65.561 -74.155 -60.0431 calculate D2E/DX2 analyti! ! D66 D(12,10,13,16) 60.8258 64.2746 61.3975 calculate D2E/DX2 analyti! ! D67 D(2,13,16,15) 70.1704 63.4649 66.583 calculate D2E/DX2 analyti! ! D68 D(2,13,16,17) -56.7045 -58.8348 -55.8578 calculate D2E/DX2 analyti! ! D69 D(2,13,16,22) -167.6403 -169.5892 -171.5715 calculate D2E/DX2 analyti! ! D70 D(10,13,16,15) -164.7173 -149.7931 -177.8327 calculate D2E/DX2 analyti! ! D71 D(10,13,16,17) 68.4078 87.9072 59.7265 calculate D2E/DX2 analyti! ! D72 D(10,13,16,22) -42.528 -22.8471 -55.9872 calculate D2E/DX2 analyti! ! D73 D(14,13,16,15) -60.7183 -65.112 -56.0669 calculate D2E/DX2 analyti! ! D74 D(14,13,16,17) 172.4068 172.5883 -178.5076 calculate D2E/DX2 analyti! ! D75 D(14,13,16,22) 61.471 61.8339 65.7786 calculate D2E/DX2 analyti! ! D76 D(13,16,17,5) 1.8258 3.5027 -0.02 calculate D2E/DX2 analyti! ! D77 D(13,16,17,18) 96.7964 79.3826 121.4823 calculate D2E/DX2 analyti! ! D78 D(13,16,17,19) -111.9838 -100.6015 -121.3692 calculate D2E/DX2 analyti! ! D79 D(15,16,17,5) -96.96 -75.9055 -121.52 calculate D2E/DX2 analyti! ! D80 D(15,16,17,6) -95.6459 -73.5967 -120.4695 calculate D2E/DX2 analyti! ! D81 D(15,16,17,18) -1.9894 -0.0256 -0.0177 calculate D2E/DX2 analyti! ! D82 D(15,16,17,19) 149.2304 179.9903 117.1308 calculate D2E/DX2 analyti! ! D83 D(22,16,17,5) 110.6099 104.0958 121.34 calculate D2E/DX2 analyti! ! D84 D(22,16,17,6) 111.924 106.4046 122.3906 calculate D2E/DX2 analyti! ! D85 D(22,16,17,18) -154.4196 179.9757 -117.1577 calculate D2E/DX2 analyti! ! D86 D(22,16,17,19) -3.1998 -0.0084 -0.0092 calculate D2E/DX2 analyti! ! D87 D(13,16,22,21) 126.3322 123.6895 119.7025 calculate D2E/DX2 analyti! ! D88 D(13,16,22,23) -52.897 -56.3065 -61.422 calculate D2E/DX2 analyti! ! D89 D(15,16,22,8) 151.3297 118.8603 -168.8258 calculate D2E/DX2 analyti! ! D90 D(15,16,22,21) -150.2065 -179.9939 -117.9985 calculate D2E/DX2 analyti! ! D91 D(15,16,22,23) 30.5643 0.0101 60.8771 calculate D2E/DX2 analyti! ! D92 D(17,16,22,8) -54.7613 -61.1409 -50.0445 calculate D2E/DX2 analyti! ! D93 D(17,16,22,21) 3.7024 0.0049 0.7828 calculate D2E/DX2 analyti! ! D94 D(17,16,22,23) -175.5268 -179.9911 179.6584 calculate D2E/DX2 analyti! ! D95 D(5,17,19,20) 80.2065 101.1594 61.4247 calculate D2E/DX2 analyti! ! D96 D(5,17,19,21) -95.922 -78.8448 -119.6907 calculate D2E/DX2 analyti! ! D97 D(6,17,19,20) 50.1621 71.2931 35.1846 calculate D2E/DX2 analyti! ! D98 D(6,17,19,21) -125.9664 -108.7111 -145.9307 calculate D2E/DX2 analyti! ! D99 D(16,17,19,20) 177.8944 -179.9866 -179.6515 calculate D2E/DX2 analyti! ! D100 D(16,17,19,21) 1.7659 0.0092 -0.7668 calculate D2E/DX2 analyti! ! D101 D(18,17,19,20) -28.3584 0.0276 -60.864 calculate D2E/DX2 analyti! ! D102 D(18,17,19,21) 155.5131 -179.9765 118.0207 calculate D2E/DX2 analyti! ! D103 D(17,19,21,8) 73.4133 60.0576 81.8335 calculate D2E/DX2 analyti! ! D104 D(17,19,21,22) 0.6507 -0.006 1.301 calculate D2E/DX2 analyti! ! D105 D(20,19,21,8) -103.4707 -119.9457 -99.0684 calculate D2E/DX2 analyti! ! D106 D(20,19,21,22) -176.2333 179.9907 -179.6009 calculate D2E/DX2 analyti! ! D107 D(19,21,22,16) -2.7501 0.001 -1.3075 calculate D2E/DX2 analyti! ! D108 D(19,21,22,23) 176.6247 179.9978 179.6017 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 1 0 -0.084825 1.908122 1.645207 2 6 0 0.728650 1.175636 1.582781 3 6 0 0.564854 -0.134546 2.024672 4 1 0 -0.395406 -0.486580 2.419821 5 6 0 1.675052 -1.026287 1.940371 6 1 0 1.548516 -1.998166 2.358619 7 6 0 3.056781 -0.438901 1.986738 8 1 0 3.733066 -1.120995 1.538335 9 1 0 3.333040 -0.318365 3.068128 10 6 0 3.240317 0.868721 1.311830 11 1 0 3.825300 1.556250 1.976958 12 1 0 3.840951 0.730083 0.371497 13 6 0 1.964879 1.510944 0.978252 14 1 0 2.172841 2.535242 0.606877 15 1 0 1.035991 -0.128444 -0.873386 16 6 0 1.846332 -0.707823 -0.393457 17 6 0 1.722826 -1.970431 0.327208 18 1 0 0.768334 -2.528332 0.527685 19 6 0 2.997547 -2.762561 0.155495 20 8 0 3.393826 -3.835140 0.575633 21 8 0 3.903670 -1.999776 -0.613197 22 6 0 3.280843 -0.747765 -0.932663 23 8 0 3.966003 0.052844 -1.543846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096437 0.000000 3 C 2.176826 1.392363 0.000000 4 H 2.535959 2.174189 1.096435 0.000000 5 C 3.434391 2.423223 1.426480 2.192704 0.000000 6 H 4.293699 3.368550 2.133587 2.463224 1.065595 7 C 3.936350 2.861836 2.510731 3.479573 1.502115 8 H 4.874758 3.781932 3.353680 4.268932 2.099054 9 H 4.320156 3.349797 2.964024 3.788127 2.126479 10 C 3.499724 2.544815 2.944960 4.035216 2.536962 11 H 3.939917 3.144755 3.673088 4.709951 3.360715 12 H 4.292066 3.369294 3.770064 4.860311 3.199581 13 C 2.191772 1.416386 2.400563 3.411622 2.728958 14 H 2.562902 2.210567 3.423965 4.360512 3.835425 15 H 3.427410 2.797827 2.936111 3.608652 3.021878 16 C 3.837798 2.949940 2.796101 3.604008 2.361675 17 C 4.477488 3.530239 2.755496 3.326823 1.869756 18 H 4.653908 3.851517 2.830651 3.017154 2.252545 19 C 5.790988 4.763867 4.039589 4.671123 2.819472 20 O 6.799269 5.764146 4.878236 5.382579 3.564597 21 O 6.023301 4.998631 4.645980 5.474579 3.526348 22 C 5.002686 4.067016 4.061830 4.982186 3.303099 23 O 5.479172 4.638632 4.933280 5.918067 4.307290 6 7 8 9 10 6 H 0.000000 7 C 2.201015 0.000000 8 H 2.492901 1.060038 0.000000 9 H 2.551403 1.122610 1.773275 0.000000 10 C 3.489556 1.482923 2.062299 2.121875 0.000000 11 H 4.238312 2.138070 2.714506 2.224220 1.121292 12 H 4.080105 2.142533 2.190808 2.937522 1.124370 13 C 3.793762 2.451772 3.219827 3.096097 1.466447 14 H 4.900018 3.395716 4.082890 3.942954 2.100894 15 H 3.768873 3.515720 3.751769 4.565965 3.260148 16 C 3.054113 2.683809 2.731721 3.787420 2.708633 17 C 2.039065 2.622796 2.495883 3.582562 3.366459 18 H 2.059631 3.425135 3.433897 4.232673 4.273822 19 C 2.745495 2.959114 2.268914 3.817077 3.818673 20 O 3.155737 3.693136 2.899734 4.310908 4.763597 21 O 3.791892 3.148526 2.330333 4.087165 3.517676 22 C 3.923901 2.944232 2.539614 4.024107 2.766301 23 O 5.027934 3.678793 3.306357 4.669983 3.057313 11 12 13 14 15 11 H 0.000000 12 H 1.805631 0.000000 13 C 2.112021 2.120741 0.000000 14 H 2.359272 2.469128 1.109213 0.000000 15 H 4.329307 3.186629 2.641778 3.252512 0.000000 16 C 3.828996 2.575118 2.611239 3.409509 1.105742 17 C 4.424879 3.432374 3.549989 4.536719 2.303494 18 H 5.303701 4.481366 4.236801 5.255349 2.791792 19 C 4.759730 3.599521 4.472826 5.380577 3.441638 20 O 5.587215 4.591607 5.548387 6.486412 4.625866 21 O 4.400042 2.902704 4.314716 5.005071 3.434118 22 C 3.751109 2.049046 3.238074 3.791568 2.329471 23 O 3.830939 2.035394 3.534336 3.742104 3.011205 16 17 18 19 20 16 C 0.000000 17 C 1.459038 0.000000 18 H 2.307561 1.123610 0.000000 19 C 2.418386 1.510585 2.272175 0.000000 20 O 3.621323 2.516166 2.933130 1.218186 0.000000 21 O 2.439276 2.375143 3.378064 1.412016 2.245400 22 C 1.533023 2.347255 3.408187 2.307326 3.437966 23 O 2.528836 3.553354 4.602043 3.428144 4.464974 21 22 23 21 O 0.000000 22 C 1.434401 0.000000 23 O 2.254604 1.218180 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.734532 -0.243990 -0.999489 2 6 0 -2.760080 -0.266271 -0.497372 3 6 0 -2.008553 -1.435622 -0.416753 4 1 0 -2.352102 -2.366800 -0.882643 5 6 0 -0.762722 -1.398879 0.277078 6 1 0 -0.246045 -2.323454 0.394118 7 6 0 -0.592428 -0.380092 1.367684 8 1 0 0.442915 -0.204763 1.512615 9 1 0 -1.016445 -0.822660 2.308213 10 6 0 -1.233713 0.938228 1.144417 11 1 0 -1.776220 1.254534 2.073358 12 1 0 -0.446000 1.714697 0.942400 13 6 0 -2.185664 0.916502 0.029166 14 1 0 -2.724870 1.885594 0.007446 15 1 0 -0.561496 0.551689 -2.022171 16 6 0 0.062273 0.295993 -1.145702 17 6 0 0.677251 -0.992284 -0.844147 18 1 0 0.578753 -1.932054 -1.452121 19 6 0 1.959851 -0.759437 -0.080875 20 8 0 2.798018 -1.491622 0.414463 21 8 0 2.118397 0.628633 0.123853 22 6 0 0.992496 1.301263 -0.457025 23 8 0 0.951556 2.509337 -0.305884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3483798 0.8025590 0.6227020 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom H1 Shell 1 S 6 bf 1 - 1 -7.057243170784 -0.461074454942 -1.888759739759 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 C2 Shell 2 SP 6 bf 2 - 5 -5.215794683267 -0.503179034443 -0.939897294228 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 C3 Shell 3 SP 6 bf 6 - 9 -3.795615720235 -2.712932713042 -0.787548640311 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 H4 Shell 4 S 6 bf 10 - 10 -4.444828963521 -4.472603007587 -1.667953042539 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 C5 Shell 5 SP 6 bf 11 - 14 -1.441336128151 -2.643497515821 0.523600783149 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 H6 Shell 6 S 6 bf 15 - 15 -0.464957293037 -4.390691061112 0.744774316914 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 C7 Shell 7 SP 6 bf 16 - 19 -1.119526499671 -0.718269060386 2.584547678232 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 H8 Shell 8 S 6 bf 20 - 20 0.836987361119 -0.386945828558 2.858428938810 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 H9 Shell 9 S 6 bf 21 - 21 -1.920802417467 -1.554602931829 4.361890457119 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 C10 Shell 10 SP 6 bf 22 - 25 -2.331380124799 1.772993159228 2.162635186301 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 26 - 26 -3.356570264686 2.370726206163 3.918079337057 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 27 - 27 -0.842818093373 3.240307901709 1.780877890890 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 28 - 31 -4.130305894628 1.731938403752 0.055114882875 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 32 - 32 -5.149257978489 3.563257033704 0.014070804620 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 33 - 33 -1.061073999818 1.042541221901 -3.821348573278 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 34 - 37 0.117679436119 0.559346188382 -2.165063398733 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 C17 Shell 17 SP 6 bf 38 - 41 1.279818062669 -1.875145792937 -1.595207137849 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 H18 Shell 18 S 6 bf 42 - 42 1.093684345959 -3.651052564402 -2.744110146073 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 C19 Shell 19 SP 6 bf 43 - 46 3.703582436765 -1.435127432426 -0.152831803737 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 O20 Shell 20 SP 6 bf 47 - 50 5.287488347945 -2.818756293786 0.783221526713 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 O21 Shell 21 SP 6 bf 51 - 54 4.003190890042 1.187944782367 0.234048612126 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 C22 Shell 22 SP 6 bf 55 - 58 1.875545544215 2.459031614851 -0.863652823532 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 O23 Shell 23 SP 6 bf 59 - 62 1.798180999512 4.741960334170 -0.578036993436 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 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9619306588 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) = 0.220095086415E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0005 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=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.93D-03 Max=3.67D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.25D-04 Max=8.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=2.28D-04 Max=5.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.09D-05 Max=9.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.91D-06 Max=4.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=7.19D-07 Max=1.30D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 61 RMS=1.65D-07 Max=2.47D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 25 RMS=2.90D-08 Max=2.25D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.11D-09 Max=4.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.55279 -1.45796 -1.44537 -1.37095 -1.24474 Alpha occ. eigenvalues -- -1.20145 -1.14177 -0.97273 -0.89672 -0.87306 Alpha occ. eigenvalues -- -0.82975 -0.79929 -0.68088 -0.67304 -0.65720 Alpha occ. eigenvalues -- -0.64409 -0.62695 -0.59498 -0.58187 -0.57420 Alpha occ. eigenvalues -- -0.55620 -0.55261 -0.54641 -0.52492 -0.51330 Alpha occ. eigenvalues -- -0.47334 -0.46780 -0.45800 -0.44637 -0.44339 Alpha occ. eigenvalues -- -0.43347 -0.42540 -0.37809 -0.30832 Alpha virt. eigenvalues -- -0.06561 -0.00887 0.03160 0.04753 0.05798 Alpha virt. eigenvalues -- 0.06852 0.08116 0.10132 0.11779 0.12252 Alpha virt. eigenvalues -- 0.12513 0.13078 0.13234 0.13420 0.13794 Alpha virt. eigenvalues -- 0.14712 0.15182 0.15613 0.15984 0.16100 Alpha virt. eigenvalues -- 0.16534 0.16939 0.18211 0.18522 0.19030 Alpha virt. eigenvalues -- 0.19453 0.22000 0.22769 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55279 -1.45796 -1.44537 -1.37095 -1.24474 1 1 H 1S 0.03019 -0.06019 -0.04647 -0.01914 -0.08381 2 2 C 1S 0.12844 -0.23567 -0.18060 -0.06836 -0.25861 3 1PX 0.04506 -0.06707 -0.05068 -0.01409 -0.02323 4 1PY -0.00207 0.00130 0.00831 -0.00494 -0.05776 5 1PZ 0.02048 -0.03512 -0.02552 -0.01065 -0.03831 6 3 C 1S 0.15241 -0.23824 -0.20001 -0.04671 -0.02668 7 1PX 0.03463 -0.02460 -0.02553 0.00713 0.09572 8 1PY 0.03738 -0.06265 -0.04582 -0.01638 -0.06745 9 1PZ 0.02273 -0.03219 -0.02662 -0.00580 0.00845 10 4 H 1S 0.03843 -0.06154 -0.05346 -0.01213 0.00013 11 5 C 1S 0.22573 -0.23774 -0.21933 -0.01366 0.21786 12 1PX 0.00714 0.05150 0.02845 0.02413 0.08703 13 1PY 0.04948 -0.05056 -0.03309 -0.00215 -0.00926 14 1PZ -0.00715 -0.00385 0.00140 -0.00954 -0.04396 15 6 H 1S 0.07811 -0.06261 -0.07232 -0.00153 0.11382 16 7 C 1S 0.21584 -0.24161 -0.18486 -0.03597 0.00808 17 1PX -0.00354 0.04453 0.02772 0.01951 0.05654 18 1PY 0.00872 -0.01716 0.00685 -0.01179 -0.08488 19 1PZ -0.05435 0.05078 0.04089 0.00051 -0.03829 20 8 H 1S 0.10417 -0.06402 -0.05611 0.00122 0.02334 21 9 H 1S 0.06122 -0.07658 -0.06005 -0.01446 -0.00582 22 10 C 1S 0.18096 -0.25276 -0.14537 -0.07759 -0.23772 23 1PX 0.01318 0.01087 0.01914 0.00759 0.06603 24 1PY -0.04088 0.05354 0.05074 0.00365 -0.00290 25 1PZ -0.02942 0.03885 0.01875 0.01175 0.03759 26 11 H 1S 0.05055 -0.07679 -0.04574 -0.02574 -0.08959 27 12 H 1S 0.08140 -0.08483 -0.00612 -0.04009 -0.06656 28 13 C 1S 0.14494 -0.24491 -0.16122 -0.07971 -0.32655 29 1PX 0.02926 -0.02673 -0.00847 -0.00476 0.01363 30 1PY -0.03557 0.06024 0.05037 0.01314 0.04228 31 1PZ 0.01690 -0.02577 -0.01420 -0.01007 -0.03415 32 14 H 1S 0.03749 -0.06661 -0.04142 -0.02478 -0.11129 33 15 H 1S 0.06371 -0.03512 -0.00197 0.01126 0.09195 34 16 C 1S 0.24836 -0.07907 0.01099 0.08520 0.34411 35 1PX 0.06041 0.03161 0.04162 0.04629 0.07530 36 1PY -0.02126 0.00090 0.06893 -0.03973 -0.10197 37 1PZ 0.06350 -0.01949 0.00271 0.01478 0.02188 38 17 C 1S 0.27813 -0.00356 -0.09339 0.10407 0.46488 39 1PX 0.01623 0.08887 0.01439 0.00300 -0.03628 40 1PY 0.06838 -0.00508 0.02346 0.05844 0.05898 41 1PZ 0.04987 0.01048 -0.02638 0.00035 0.00913 42 18 H 1S 0.07350 -0.00610 -0.03936 0.01750 0.15539 43 19 C 1S 0.36369 0.35711 -0.13611 -0.02848 0.06661 44 1PX -0.00705 0.14537 -0.05544 -0.14901 -0.15323 45 1PY 0.05790 -0.05317 0.11308 0.25526 -0.09247 46 1PZ 0.01750 0.07979 -0.03863 -0.07761 -0.09073 47 20 O 1S 0.23461 0.51683 -0.28054 -0.49339 -0.08241 48 1PX -0.07298 -0.11649 0.06681 0.08742 -0.01769 49 1PY 0.06807 0.11200 -0.04611 -0.05298 -0.03387 50 1PZ -0.03857 -0.07044 0.03744 0.05328 -0.00958 51 21 O 1S 0.43816 0.24530 0.20457 0.51545 -0.40121 52 1PX -0.10235 -0.00412 -0.06550 -0.08615 -0.00726 53 1PY -0.06507 -0.08750 0.06293 -0.05534 0.00311 54 1PZ -0.05608 -0.01479 -0.03576 -0.05719 -0.00507 55 22 C 1S 0.34415 -0.05818 0.38073 -0.03705 0.05488 56 1PX 0.03497 0.05967 0.03973 0.09930 -0.11139 57 1PY -0.03225 -0.07737 0.19468 -0.27128 -0.03633 58 1PZ 0.03540 0.00610 0.04146 0.01593 -0.08110 59 23 O 1S 0.22446 -0.15110 0.58576 -0.46841 0.00875 60 1PX 0.00397 0.01130 0.01344 0.01450 -0.01945 61 1PY -0.10143 0.04722 -0.19401 0.10911 -0.00557 62 1PZ -0.00474 0.00523 -0.02235 0.02086 -0.01913 6 7 8 9 10 O O O O O Eigenvalues -- -1.20145 -1.14177 -0.97273 -0.89672 -0.87306 1 1 H 1S 0.13837 -0.08426 -0.02256 0.19106 -0.03689 2 2 C 1S 0.40445 -0.21913 -0.04290 0.35345 -0.07234 3 1PX 0.05266 0.00199 0.02134 -0.07248 0.03136 4 1PY -0.10928 -0.13337 -0.09275 -0.03594 -0.31563 5 1PZ -0.01552 -0.01633 -0.02224 -0.04946 -0.04870 6 3 C 1S 0.47041 0.17890 0.12022 -0.10146 0.37629 7 1PX -0.03610 0.11461 -0.00069 -0.22922 -0.11124 8 1PY 0.06977 -0.07241 -0.00558 0.15425 -0.05106 9 1PZ -0.01247 0.07006 0.00485 -0.05392 -0.07354 10 4 H 1S 0.16384 0.06755 0.04950 -0.06122 0.21607 11 5 C 1S 0.11900 0.40426 -0.00387 -0.25206 -0.23908 12 1PX -0.12309 -0.04659 -0.09428 0.06526 -0.16763 13 1PY -0.07218 -0.00925 0.03008 0.15337 -0.01759 14 1PZ -0.12941 0.07780 0.00846 0.17946 -0.12600 15 6 H 1S 0.04301 0.15744 -0.05142 -0.15277 -0.14693 16 7 C 1S -0.36517 0.33319 0.05449 0.38187 -0.09146 17 1PX 0.00756 0.00678 -0.01077 0.08109 -0.05867 18 1PY -0.11894 -0.10669 0.01707 -0.00864 0.22152 19 1PZ -0.02534 -0.02505 -0.00019 0.09615 0.07037 20 8 H 1S -0.15354 0.12255 0.01031 0.21687 -0.03838 21 9 H 1S -0.12580 0.13369 0.01994 0.17823 -0.03870 22 10 C 1S -0.43645 -0.10297 -0.01654 -0.21402 0.32122 23 1PX -0.04681 0.09378 0.06927 0.14380 0.07826 24 1PY 0.04695 -0.08901 -0.02313 -0.17068 0.04898 25 1PZ -0.02547 0.09073 0.01734 0.10446 0.10566 26 11 H 1S -0.15745 -0.03743 -0.01908 -0.10116 0.16172 27 12 H 1S -0.16085 -0.04948 0.02190 -0.09949 0.16576 28 13 C 1S -0.02706 -0.37372 -0.16074 -0.18672 -0.31072 29 1PX -0.11191 0.02392 0.04957 -0.11690 0.15481 30 1PY -0.10466 0.01279 -0.00785 -0.16363 0.03478 31 1PZ -0.13158 0.01005 -0.01554 -0.14828 0.12448 32 14 H 1S -0.02461 -0.14507 -0.07896 -0.12008 -0.15324 33 15 H 1S 0.00850 -0.12697 0.15200 -0.00290 0.00134 34 16 C 1S -0.02077 -0.35226 0.35661 0.02192 0.01657 35 1PX -0.01287 -0.05722 0.02658 0.04934 0.03289 36 1PY -0.02209 0.00068 0.16171 0.05021 0.02666 37 1PZ -0.02779 -0.00199 0.00746 0.01350 -0.00967 38 17 C 1S 0.01379 -0.20925 -0.30652 -0.05964 -0.01413 39 1PX -0.02042 -0.03944 -0.15620 0.11664 0.10927 40 1PY -0.02249 -0.11486 0.13278 0.08639 0.05155 41 1PZ -0.01475 0.06274 -0.08054 0.03745 -0.02079 42 18 H 1S 0.02285 -0.04589 -0.14650 -0.08662 -0.02718 43 19 C 1S 0.00020 -0.06067 -0.36172 0.14701 0.19889 44 1PX 0.01662 0.06078 0.13306 -0.03926 0.00807 45 1PY 0.01113 0.03231 -0.03687 0.03427 0.07063 46 1PZ -0.00443 0.06899 0.07789 -0.00311 -0.02531 47 20 O 1S 0.00536 0.01166 0.29328 -0.09601 -0.13610 48 1PX 0.00339 0.00850 0.09448 -0.04418 -0.04673 49 1PY 0.00271 0.01076 -0.05604 0.04199 0.07883 50 1PZ -0.00282 0.01588 0.05569 -0.01571 -0.04285 51 21 O 1S 0.07501 0.19664 0.00632 -0.12146 -0.08125 52 1PX 0.00838 0.02760 -0.09929 -0.02872 0.03561 53 1PY 0.00357 0.01043 0.21505 -0.10719 -0.18687 54 1PZ -0.01039 0.03100 -0.03920 -0.00911 -0.00183 55 22 C 1S -0.00337 -0.11560 0.36410 0.03602 -0.04430 56 1PX 0.04254 0.09796 -0.04318 -0.05163 -0.09852 57 1PY 0.03408 0.09812 -0.15172 -0.02526 -0.00554 58 1PZ -0.00666 0.07941 -0.05134 -0.03909 -0.03572 59 23 O 1S 0.07219 0.10601 -0.28879 0.00718 0.03205 60 1PX 0.01820 0.02754 -0.01199 -0.01177 -0.05511 61 1PY -0.00739 0.00726 -0.11398 -0.00305 0.02749 62 1PZ -0.01122 0.01635 -0.02393 -0.01983 0.00075 11 12 13 14 15 O O O O O Eigenvalues -- -0.82975 -0.79929 -0.68088 -0.67304 -0.65720 1 1 H 1S 0.06091 -0.06422 0.24265 -0.00777 -0.14508 2 2 C 1S 0.08234 -0.09411 0.15628 -0.00229 0.02852 3 1PX -0.04539 0.02378 -0.21242 0.00851 0.23603 4 1PY -0.07243 0.06630 -0.00177 0.02338 -0.02800 5 1PZ -0.01845 0.04743 -0.16180 0.00786 0.07345 6 3 C 1S 0.04971 0.02621 -0.09288 -0.02019 -0.07454 7 1PX -0.09101 0.08659 -0.07240 0.01347 0.09394 8 1PY -0.00132 -0.06726 -0.05465 -0.00111 0.31037 9 1PZ -0.04562 0.08027 -0.12077 0.00966 0.07849 10 4 H 1S 0.04870 0.00855 0.03206 -0.01329 -0.25206 11 5 C 1S -0.09644 0.16471 0.07699 -0.02620 0.03270 12 1PX 0.04212 -0.06326 0.25645 -0.03486 -0.03335 13 1PY -0.03610 -0.07131 -0.16117 -0.03876 0.24710 14 1PZ -0.02630 0.06762 -0.05225 0.01171 -0.07943 15 6 H 1S -0.00075 0.09173 0.21206 0.01084 -0.14403 16 7 C 1S -0.01033 -0.07003 -0.09066 0.05719 -0.08803 17 1PX 0.01081 0.01308 0.20619 -0.10553 -0.02197 18 1PY 0.07002 -0.10740 0.05119 -0.00684 0.09890 19 1PZ 0.04673 -0.05800 -0.01278 0.09661 -0.27109 20 8 H 1S 0.01619 -0.02016 0.11625 -0.05868 -0.05702 21 9 H 1S 0.00067 -0.03504 -0.10871 0.10642 -0.21663 22 10 C 1S 0.08946 -0.07916 0.07597 0.00406 0.03378 23 1PX 0.02511 -0.05458 0.16981 -0.04385 0.10973 24 1PY 0.01815 0.05281 0.20496 -0.06974 -0.08171 25 1PZ 0.06367 -0.09174 0.04430 0.06836 -0.16441 26 11 H 1S 0.06163 -0.05216 0.04397 0.04043 -0.13174 27 12 H 1S 0.04864 -0.00707 0.23092 -0.07233 0.06375 28 13 C 1S -0.07599 0.13635 -0.10185 -0.01324 -0.08018 29 1PX -0.01769 -0.01177 -0.03932 -0.01188 0.18236 30 1PY -0.00784 0.05842 0.07631 -0.03575 -0.24225 31 1PZ 0.03418 0.00880 -0.07870 -0.00587 -0.01376 32 14 H 1S -0.03226 0.09042 0.01046 -0.02220 -0.23609 33 15 H 1S -0.21823 -0.10065 0.00506 0.20377 -0.00396 34 16 C 1S -0.32963 -0.12733 -0.01650 0.08320 0.00043 35 1PX 0.10865 0.08832 -0.08091 -0.12288 -0.12298 36 1PY -0.04188 0.26802 0.05821 0.07328 -0.06540 37 1PZ 0.08819 0.12072 0.05408 -0.22446 0.08536 38 17 C 1S 0.21050 -0.26635 0.01379 0.02620 -0.01119 39 1PX 0.14574 0.19216 -0.15582 0.00737 -0.07987 40 1PY -0.14821 0.01367 -0.15333 -0.20084 0.01844 41 1PZ 0.04232 0.19854 0.06519 -0.16759 0.09465 42 18 H 1S 0.13641 -0.18714 0.08308 0.17697 -0.05430 43 19 C 1S -0.04157 0.31623 -0.05360 0.07329 0.05066 44 1PX -0.20179 -0.02028 0.01179 0.24545 -0.01179 45 1PY -0.25882 0.02362 0.01981 -0.24354 -0.14152 46 1PZ -0.14031 0.01520 0.22653 -0.04894 0.14630 47 20 O 1S 0.06712 -0.22543 -0.03416 -0.25156 -0.11997 48 1PX -0.04603 -0.15209 -0.06169 -0.22376 -0.21151 49 1PY -0.16789 0.13675 0.07691 0.17226 0.07350 50 1PZ -0.03803 -0.07554 0.12456 -0.27337 -0.01002 51 21 O 1S -0.07357 -0.25486 0.06574 0.13931 0.02859 52 1PX -0.25346 -0.14556 0.05072 0.31162 -0.06310 53 1PY 0.39127 -0.16823 -0.07434 0.18892 0.10029 54 1PZ -0.10402 -0.08873 0.28923 -0.01255 0.19776 55 22 C 1S 0.23677 0.32115 0.04658 0.05389 -0.02239 56 1PX 0.25431 -0.10548 -0.23302 0.04383 -0.02675 57 1PY -0.01545 -0.03887 0.11469 0.25073 0.03613 58 1PZ 0.16613 -0.06077 0.11573 -0.13401 0.20300 59 23 O 1S -0.19937 -0.21578 -0.14325 -0.19201 -0.03342 60 1PX 0.12163 -0.04635 -0.18516 0.05848 -0.01795 61 1PY -0.16432 -0.20002 -0.19723 -0.25910 -0.06347 62 1PZ 0.06230 -0.05518 0.06788 -0.15945 0.15451 16 17 18 19 20 O O O O O Eigenvalues -- -0.64409 -0.62695 -0.59498 -0.58187 -0.57420 1 1 H 1S 0.07861 0.22791 0.03489 -0.05005 -0.06102 2 2 C 1S 0.14432 0.15942 0.00577 0.01587 -0.00070 3 1PX -0.03096 -0.20306 -0.04940 0.02596 0.08289 4 1PY 0.00872 0.00615 0.11784 0.08625 0.34852 5 1PZ 0.03930 -0.07309 0.00331 0.12841 0.03669 6 3 C 1S -0.15593 -0.15389 -0.01290 -0.01396 0.01304 7 1PX 0.05505 0.01514 0.12271 0.07363 0.29093 8 1PY 0.19092 0.05251 -0.05215 -0.00052 -0.12591 9 1PZ 0.11113 0.06704 0.00591 0.12123 0.05189 10 4 H 1S -0.23042 -0.13401 -0.00461 -0.06223 0.00354 11 5 C 1S 0.12842 0.19135 -0.00146 -0.01900 -0.02583 12 1PX 0.01532 0.07667 -0.05536 -0.12400 -0.18326 13 1PY 0.00368 -0.13445 -0.02957 -0.13209 -0.16381 14 1PZ 0.00766 0.07370 -0.13710 -0.02437 -0.23634 15 6 H 1S 0.07003 0.20489 -0.02465 0.03722 0.01057 16 7 C 1S -0.09294 -0.12568 -0.00579 -0.04642 0.01633 17 1PX -0.18399 -0.09033 -0.03665 -0.22765 0.03967 18 1PY 0.02637 -0.03037 0.07806 -0.02033 0.29156 19 1PZ -0.09921 -0.06120 0.10441 0.22230 0.13639 20 8 H 1S -0.19762 -0.14120 0.00239 -0.13071 0.08204 21 9 H 1S -0.05918 -0.05941 0.04957 0.18564 -0.00440 22 10 C 1S 0.12902 0.15400 0.01054 0.01291 -0.02245 23 1PX -0.02037 -0.01032 -0.02716 -0.20513 0.30783 24 1PY -0.04718 0.10200 -0.04191 -0.09344 -0.10137 25 1PZ 0.09118 0.15213 0.17326 0.25739 0.10263 26 11 H 1S 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678307 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.245856 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.266129 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.683715 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261855 Mulliken charges: 1 1 H 0.142446 2 C -0.144945 3 C -0.139165 4 H 0.137616 5 C -0.117251 6 H 0.132809 7 C -0.146600 8 H 0.089253 9 H 0.096065 10 C -0.159231 11 H 0.100352 12 H 0.118989 13 C -0.082767 14 H 0.128436 15 H 0.191134 16 C -0.255908 17 C -0.123246 18 H 0.167876 19 C 0.321693 20 O -0.245856 21 O -0.266129 22 C 0.316285 23 O -0.261855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.002499 3 C -0.001549 5 C 0.015558 7 C 0.038718 10 C 0.060109 13 C 0.045669 16 C -0.064774 17 C 0.044630 19 C 0.321693 20 O -0.245856 21 O -0.266129 22 C 0.316285 23 O -0.261855 APT charges: 1 1 H 0.142446 2 C -0.144945 3 C -0.139165 4 H 0.137616 5 C -0.117251 6 H 0.132809 7 C -0.146600 8 H 0.089253 9 H 0.096065 10 C -0.159231 11 H 0.100352 12 H 0.118989 13 C -0.082767 14 H 0.128436 15 H 0.191134 16 C -0.255908 17 C -0.123246 18 H 0.167876 19 C 0.321693 20 O -0.245856 21 O -0.266129 22 C 0.316285 23 O -0.261855 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.002499 3 C -0.001549 5 C 0.015558 7 C 0.038718 10 C 0.060109 13 C 0.045669 16 C -0.064774 17 C 0.044630 19 C 0.321693 20 O -0.245856 21 O -0.266129 22 C 0.316285 23 O -0.261855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7317 Y= -2.2767 Z= -1.5516 Tot= 5.4754 N-N= 4.689619306588D+02 E-N=-8.401158631069D+02 KE=-4.706922554727D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552791 -1.384495 2 O -1.457957 -1.283281 3 O -1.445367 -1.249743 4 O -1.370951 -1.146915 5 O -1.244742 -1.135191 6 O -1.201452 -1.125530 7 O -1.141773 -1.061049 8 O -0.972728 -0.885893 9 O -0.896720 -0.845248 10 O -0.873055 -0.816184 11 O -0.829750 -0.757180 12 O -0.799291 -0.740221 13 O -0.680881 -0.650287 14 O -0.673042 -0.621658 15 O -0.657195 -0.632897 16 O -0.644085 -0.615289 17 O -0.626946 -0.605070 18 O -0.594982 -0.530567 19 O -0.581871 -0.550352 20 O -0.574199 -0.511736 21 O -0.556196 -0.529590 22 O -0.552608 -0.523013 23 O -0.546408 -0.508007 24 O -0.524916 -0.513436 25 O -0.513304 -0.498600 26 O -0.473343 -0.477743 27 O -0.467800 -0.455397 28 O -0.457996 -0.450171 29 O -0.446366 -0.437329 30 O -0.443386 -0.437792 31 O -0.433469 -0.395984 32 O -0.425401 -0.398162 33 O -0.378087 -0.401091 34 O -0.308319 -0.359510 35 V -0.065612 -0.320076 36 V -0.008866 -0.282668 37 V 0.031596 -0.255560 38 V 0.047532 -0.236869 39 V 0.057981 -0.249675 40 V 0.068522 -0.240562 41 V 0.081162 -0.257139 42 V 0.101325 -0.214062 43 V 0.117791 -0.248252 44 V 0.122523 -0.243083 45 V 0.125129 -0.250087 46 V 0.130775 -0.290832 47 V 0.132339 -0.268786 48 V 0.134199 -0.263019 49 V 0.137936 -0.267782 50 V 0.147124 -0.235261 51 V 0.151822 -0.216291 52 V 0.156127 -0.254264 53 V 0.159840 -0.258864 54 V 0.160999 -0.273614 55 V 0.165338 -0.257888 56 V 0.169391 -0.217216 57 V 0.182109 -0.218863 58 V 0.185220 -0.170103 59 V 0.190299 -0.114070 60 V 0.194525 -0.183903 61 V 0.220003 -0.080525 62 V 0.227691 -0.087971 Total kinetic energy from orbitals=-4.706922554727D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.961 -8.703 117.021 4.222 0.193 46.214 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 1 -0.001093717 -0.000417645 -0.003702515 2 6 0.041487822 0.007045300 -0.025506936 3 6 0.017060686 -0.015730756 0.003278986 4 1 -0.000928159 -0.000955094 -0.001114749 5 6 -0.011976429 0.023969527 0.011333986 6 1 -0.000188618 -0.024290858 0.033113279 7 6 -0.021798181 0.001576795 0.037983070 8 1 0.034327727 -0.031433351 -0.009972772 9 1 0.000426606 -0.002342693 0.005109163 10 6 -0.003713425 0.012326581 -0.005034002 11 1 0.002825966 0.003891852 0.001364309 12 1 0.007903830 0.012481737 0.008793753 13 6 -0.032813247 0.009581112 0.028223033 14 1 -0.013570329 -0.004047642 -0.010743463 15 1 0.013358902 -0.004412011 0.011089456 16 6 0.033977411 -0.056298883 -0.038809361 17 6 -0.021904653 0.049006109 -0.024215410 18 1 0.012312604 0.005409464 -0.012742705 19 6 -0.000494733 0.027050585 -0.001371999 20 8 -0.002365215 -0.000398443 -0.003344173 21 8 -0.019289304 0.010214756 0.000892539 22 6 -0.038922355 -0.018819300 0.005405274 23 8 0.005376811 -0.003407140 -0.010028765 ------------------------------------------------------------------- Cartesian Forces: Max 0.056298883 RMS 0.019322637 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040642903 RMS 0.008474477 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 --- -0.04367 -0.02042 -0.00084 0.00167 0.00524 Eigenvalues --- 0.00785 0.00916 0.01008 0.01138 0.01333 Eigenvalues --- 0.01661 0.01750 0.01785 0.02121 0.02284 Eigenvalues --- 0.02506 0.02540 0.02845 0.03003 0.03035 Eigenvalues --- 0.03267 0.03377 0.03724 0.03809 0.04043 Eigenvalues --- 0.04230 0.04383 0.04793 0.06649 0.07545 Eigenvalues --- 0.08278 0.08585 0.08735 0.10693 0.11145 Eigenvalues --- 0.11465 0.12406 0.14145 0.14726 0.19217 Eigenvalues --- 0.22559 0.25700 0.28315 0.29129 0.29990 Eigenvalues --- 0.31416 0.32241 0.33135 0.33214 0.34299 Eigenvalues --- 0.34499 0.35189 0.36163 0.36567 0.37258 Eigenvalues --- 0.41086 0.42287 0.45599 0.48194 0.50342 Eigenvalues --- 0.62954 1.16800 1.180851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R15 R10 1 0.52811 0.30316 0.28794 0.20424 0.17698 D24 D20 D81 D25 R22 1 -0.16326 0.15479 -0.14717 -0.14697 -0.14277 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00138 0.00138 -0.01302 -0.02042 2 R2 -0.02348 0.02348 0.00897 -0.04367 3 R3 0.03164 -0.03164 0.00052 -0.00084 4 R4 -0.00139 0.00139 -0.00232 0.00167 5 R5 0.03472 -0.03472 -0.00018 0.00524 6 R6 0.00439 -0.00439 0.00421 0.00785 7 R7 0.01236 -0.01236 0.00566 0.00916 8 R8 -0.13741 0.13741 -0.00041 0.01008 9 R9 0.09187 -0.09187 0.00083 0.01138 10 R10 0.16737 -0.16737 0.00429 0.01333 11 R11 0.00036 -0.00036 -0.00390 0.01661 12 R12 -0.00144 0.00144 -0.00647 0.01750 13 R13 -0.00116 0.00116 -0.00513 0.01785 14 R14 0.29624 -0.29624 0.00185 0.02121 15 R15 0.37916 -0.37916 -0.00114 0.02284 16 R16 -0.00089 0.00089 -0.00110 0.02506 17 R17 -0.00133 0.00133 0.00510 0.02540 18 R18 0.01029 -0.01029 0.00109 0.02845 19 R19 0.00374 -0.00374 0.00215 0.03003 20 R20 -0.42691 0.42691 -0.00522 0.03035 21 R21 0.00638 -0.00638 -0.00305 0.03267 22 R22 0.04347 -0.04347 -0.00012 0.03377 23 R23 0.00133 -0.00133 -0.00026 0.03724 24 R24 0.00452 -0.00452 0.00171 0.03809 25 R25 0.00214 -0.00214 0.00173 0.04043 26 R26 0.00071 -0.00071 -0.00371 0.04230 27 R27 -0.00215 0.00215 -0.00683 0.04383 28 R28 -0.00336 0.00336 -0.00929 0.04793 29 R29 0.00071 -0.00071 -0.00266 0.06649 30 A1 0.01645 -0.01645 -0.00861 0.07545 31 A2 -0.00440 0.00440 -0.00592 0.08278 32 A3 -0.01200 0.01200 -0.00176 0.08585 33 A4 0.01511 -0.01511 0.01744 0.08735 34 A5 -0.00895 0.00895 -0.00053 0.10693 35 A6 -0.00616 0.00616 0.00198 0.11145 36 A7 -0.01597 0.01597 0.00153 0.11465 37 A8 -0.02539 0.02539 -0.00332 0.12406 38 A9 -0.03186 0.03186 0.00441 0.14145 39 A10 -0.01485 0.01485 0.00532 0.14726 40 A11 0.11319 -0.11319 0.00008 0.19217 41 A12 0.02930 -0.02930 -0.00802 0.22559 42 A13 -0.10827 0.10827 0.00549 0.25700 43 A14 -0.11343 0.11343 -0.00530 0.28315 44 A15 0.00050 -0.00050 0.01053 0.29129 45 A16 0.00194 -0.00194 -0.01519 0.29990 46 A17 -0.00951 0.00951 -0.01328 0.31416 47 A18 0.00088 -0.00088 0.00637 0.32241 48 A19 0.00262 -0.00262 0.00678 0.33135 49 A20 0.00407 -0.00407 0.01093 0.33214 50 A21 -0.07133 0.07133 0.01514 0.34299 51 A22 0.10709 -0.10709 -0.00265 0.34499 52 A23 -0.07783 0.07783 -0.01262 0.35189 53 A24 0.00471 -0.00471 -0.00001 0.36163 54 A25 -0.00138 0.00138 0.00445 0.36567 55 A26 -0.00584 0.00584 0.02423 0.37258 56 A27 0.00256 -0.00256 0.00692 0.41086 57 A28 -0.00388 0.00388 0.00944 0.42287 58 A29 0.00421 -0.00421 -0.01274 0.45599 59 A30 -0.02658 0.02658 -0.00814 0.48194 60 A31 -0.01565 0.01565 -0.01263 0.50342 61 A32 0.04922 -0.04922 -0.01179 0.62954 62 A33 -0.00818 0.00818 0.00199 1.16800 63 A34 0.10448 -0.10448 -0.00238 1.18085 64 A35 -0.05881 0.05881 0.000001000.00000 65 A36 0.08698 -0.08698 0.000001000.00000 66 A37 -0.02238 0.02238 0.000001000.00000 67 A38 0.04314 -0.04314 0.000001000.00000 68 A39 -0.03387 0.03387 0.000001000.00000 69 A40 -0.01625 0.01625 0.000001000.00000 70 A41 -0.00735 0.00735 0.000001000.00000 71 A42 0.06874 -0.06874 0.000001000.00000 72 A43 0.03281 -0.03281 0.000001000.00000 73 A44 0.00870 -0.00870 0.000001000.00000 74 A45 0.06390 -0.06390 0.000001000.00000 75 A46 -0.00285 0.00285 0.000001000.00000 76 A47 -0.02864 0.02864 0.000001000.00000 77 A48 -0.00766 0.00766 0.000001000.00000 78 A49 -0.02018 0.02018 0.000001000.00000 79 A50 -0.00243 0.00243 0.000001000.00000 80 A51 0.00434 -0.00434 0.000001000.00000 81 A52 -0.00190 0.00190 0.000001000.00000 82 A53 -0.05220 0.05220 0.000001000.00000 83 A54 0.00480 -0.00480 0.000001000.00000 84 A55 -0.01934 0.01934 0.000001000.00000 85 A56 0.03023 -0.03023 0.000001000.00000 86 A57 0.00573 -0.00573 0.000001000.00000 87 A58 -0.00236 0.00236 0.000001000.00000 88 A59 -0.00335 0.00335 0.000001000.00000 89 D1 -0.01611 0.01611 0.000001000.00000 90 D2 -0.01587 0.01587 0.000001000.00000 91 D3 -0.01690 0.01690 0.000001000.00000 92 D4 -0.01666 0.01666 0.000001000.00000 93 D5 -0.11991 0.11991 0.000001000.00000 94 D6 0.00319 -0.00319 0.000001000.00000 95 D7 0.04788 -0.04788 0.000001000.00000 96 D8 -0.11837 0.11837 0.000001000.00000 97 D9 0.00474 -0.00474 0.000001000.00000 98 D10 0.04943 -0.04943 0.000001000.00000 99 D11 -0.00025 0.00025 0.000001000.00000 100 D12 0.10680 -0.10680 0.000001000.00000 101 D13 0.11239 -0.11239 0.000001000.00000 102 D14 0.00014 -0.00014 0.000001000.00000 103 D15 0.10719 -0.10719 0.000001000.00000 104 D16 0.11278 -0.11278 0.000001000.00000 105 D17 0.01974 -0.01974 0.000001000.00000 106 D18 0.02700 -0.02700 0.000001000.00000 107 D19 -0.08960 0.08960 0.000001000.00000 108 D20 -0.08233 0.08233 0.000001000.00000 109 D21 -0.07000 0.07000 0.000001000.00000 110 D22 -0.07237 0.07237 0.000001000.00000 111 D23 -0.07280 0.07280 0.000001000.00000 112 D24 0.03734 -0.03734 0.000001000.00000 113 D25 0.03498 -0.03498 0.000001000.00000 114 D26 0.03455 -0.03455 0.000001000.00000 115 D27 -0.10339 0.10339 0.000001000.00000 116 D28 -0.10576 0.10576 0.000001000.00000 117 D29 -0.10619 0.10619 0.000001000.00000 118 D30 -0.02243 0.02243 0.000001000.00000 119 D31 -0.00112 0.00112 0.000001000.00000 120 D32 0.00080 -0.00080 0.000001000.00000 121 D33 0.00407 -0.00407 0.000001000.00000 122 D34 0.02538 -0.02538 0.000001000.00000 123 D35 0.02731 -0.02731 0.000001000.00000 124 D36 0.00711 -0.00711 0.000001000.00000 125 D37 0.02842 -0.02842 0.000001000.00000 126 D38 0.03034 -0.03034 0.000001000.00000 127 D39 0.00303 -0.00303 0.000001000.00000 128 D40 0.02581 -0.02581 0.000001000.00000 129 D41 -0.01035 0.01035 0.000001000.00000 130 D42 -0.00729 0.00729 0.000001000.00000 131 D43 -0.00064 0.00064 0.000001000.00000 132 D44 -0.05097 0.05097 0.000001000.00000 133 D45 -0.04591 0.04591 0.000001000.00000 134 D46 -0.04546 0.04546 0.000001000.00000 135 D47 -0.05471 0.05471 0.000001000.00000 136 D48 -0.04964 0.04964 0.000001000.00000 137 D49 -0.04919 0.04919 0.000001000.00000 138 D50 -0.05018 0.05018 0.000001000.00000 139 D51 -0.04512 0.04512 0.000001000.00000 140 D52 -0.04467 0.04467 0.000001000.00000 141 D53 -0.01212 0.01212 0.000001000.00000 142 D54 -0.00026 0.00026 0.000001000.00000 143 D55 0.00244 -0.00244 0.000001000.00000 144 D56 0.05959 -0.05959 0.000001000.00000 145 D57 0.05412 -0.05412 0.000001000.00000 146 D58 0.14371 -0.14371 0.000001000.00000 147 D59 0.03319 -0.03319 0.000001000.00000 148 D60 -0.00199 0.00199 0.000001000.00000 149 D61 0.14424 -0.14424 0.000001000.00000 150 D62 0.03372 -0.03372 0.000001000.00000 151 D63 -0.00146 0.00146 0.000001000.00000 152 D64 0.14102 -0.14102 0.000001000.00000 153 D65 0.03051 -0.03051 0.000001000.00000 154 D66 -0.00467 0.00467 0.000001000.00000 155 D67 0.00954 -0.00954 0.000001000.00000 156 D68 0.00530 -0.00530 0.000001000.00000 157 D69 -0.00518 0.00518 0.000001000.00000 158 D70 -0.04990 0.04990 0.000001000.00000 159 D71 -0.05414 0.05414 0.000001000.00000 160 D72 -0.06462 0.06462 0.000001000.00000 161 D73 0.02022 -0.02022 0.000001000.00000 162 D74 0.01598 -0.01598 0.000001000.00000 163 D75 0.00550 -0.00550 0.000001000.00000 164 D76 -0.00483 0.00483 0.000001000.00000 165 D77 0.08460 -0.08460 0.000001000.00000 166 D78 -0.03869 0.03869 0.000001000.00000 167 D79 -0.08690 0.08690 0.000001000.00000 168 D80 -0.08867 0.08867 0.000001000.00000 169 D81 0.00254 -0.00254 0.000001000.00000 170 D82 -0.12076 0.12076 0.000001000.00000 171 D83 0.03322 -0.03322 0.000001000.00000 172 D84 0.03144 -0.03144 0.000001000.00000 173 D85 0.12265 -0.12265 0.000001000.00000 174 D86 -0.00065 0.00065 0.000001000.00000 175 D87 -0.00794 0.00794 0.000001000.00000 176 D88 -0.01005 0.01005 0.000001000.00000 177 D89 0.14304 -0.14304 0.000001000.00000 178 D90 0.12228 -0.12228 0.000001000.00000 179 D91 0.12016 -0.12016 0.000001000.00000 180 D92 0.02295 -0.02295 0.000001000.00000 181 D93 0.00219 -0.00219 0.000001000.00000 182 D94 0.00008 -0.00008 0.000001000.00000 183 D95 -0.08004 0.08004 0.000001000.00000 184 D96 -0.08021 0.08021 0.000001000.00000 185 D97 -0.06983 0.06983 0.000001000.00000 186 D98 -0.07000 0.07000 0.000001000.00000 187 D99 -0.00061 0.00061 0.000001000.00000 188 D100 -0.00078 0.00078 0.000001000.00000 189 D101 -0.11623 0.11623 0.000001000.00000 190 D102 -0.11640 0.11640 0.000001000.00000 191 D103 0.03927 -0.03927 0.000001000.00000 192 D104 0.00200 -0.00200 0.000001000.00000 193 D105 0.03921 -0.03921 0.000001000.00000 194 D106 0.00193 -0.00193 0.000001000.00000 195 D107 -0.00318 0.00318 0.000001000.00000 196 D108 -0.00147 0.00147 0.000001000.00000 RFO step: Lambda0=6.337964261D-03 Lambda=-4.62518620D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.01992581 RMS(Int)= 0.00023776 Iteration 2 RMS(Cart)= 0.00025897 RMS(Int)= 0.00010511 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07197 0.00032 0.00000 0.00079 0.00079 2.07275 R2 2.63118 0.00746 0.00000 0.03571 0.03571 2.66689 R3 2.67658 -0.04054 0.00000 -0.04543 -0.04546 2.63112 R4 2.07196 0.00072 0.00000 0.00065 0.00065 2.07262 R5 2.69566 -0.02365 0.00000 -0.04776 -0.04773 2.64792 R6 2.01368 0.01639 0.00000 0.00948 0.00946 2.02314 R7 2.83859 -0.00330 0.00000 -0.00800 -0.00790 2.83068 R8 3.53333 0.00879 0.00000 0.14441 0.14459 3.67791 R9 3.85327 0.02019 0.00000 0.08146 0.08137 3.93465 R10 3.89214 0.00465 0.00000 0.04869 0.04875 3.94088 R11 2.00318 0.04064 0.00000 0.01881 0.01890 2.02208 R12 2.12143 0.00478 0.00000 0.00174 0.00174 2.12317 R13 2.80232 0.02182 0.00000 0.01019 0.01018 2.81250 R14 4.40369 -0.00065 0.00000 0.06802 0.06806 4.47176 R15 4.79918 0.01892 0.00000 0.04889 0.04885 4.84803 R16 2.11893 0.00467 0.00000 0.00117 0.00117 2.12010 R17 2.12475 -0.00461 0.00000 -0.00163 -0.00163 2.12312 R18 2.77118 0.00471 0.00000 0.00433 0.00438 2.77557 R19 2.09611 -0.00269 0.00000 -0.00117 -0.00117 2.09494 R20 4.93453 0.02155 0.00000 0.18700 0.18697 5.12150 R21 2.08955 -0.01692 0.00000 -0.00488 -0.00488 2.08467 R22 2.75718 -0.03466 0.00000 -0.06186 -0.06180 2.69538 R23 2.89699 -0.02936 0.00000 -0.00882 -0.00888 2.88811 R24 2.12332 -0.01648 0.00000 -0.01111 -0.01124 2.11207 R25 2.85459 -0.01503 0.00000 -0.00324 -0.00327 2.85132 R26 2.30204 -0.00157 0.00000 -0.00071 -0.00071 2.30133 R27 2.66832 -0.01883 0.00000 -0.00206 -0.00214 2.66618 R28 2.71062 -0.02313 0.00000 -0.00660 -0.00671 2.70392 R29 2.30203 0.00582 0.00000 -0.00142 -0.00142 2.30060 A1 2.12149 -0.00356 0.00000 -0.01394 -0.01390 2.10760 A2 2.11029 -0.00509 0.00000 0.00693 0.00698 2.11728 A3 2.04980 0.00861 0.00000 0.00702 0.00691 2.05671 A4 2.11709 0.00053 0.00000 -0.01217 -0.01216 2.10494 A5 2.06909 -0.00049 0.00000 0.00161 0.00156 2.07064 A6 2.09694 -0.00011 0.00000 0.01045 0.01045 2.10739 A7 2.04265 0.00179 0.00000 0.01387 0.01373 2.05639 A8 2.05966 0.00173 0.00000 0.01212 0.01199 2.07166 A9 1.96767 -0.00992 0.00000 0.00212 0.00228 1.96995 A10 2.04178 -0.00156 0.00000 -0.00501 -0.00562 2.03616 A11 1.45164 0.00322 0.00000 -0.02504 -0.02506 1.42658 A12 1.77275 0.00327 0.00000 -0.01808 -0.01815 1.75460 A13 1.14441 -0.00521 0.00000 0.03683 0.03675 1.18116 A14 1.50157 -0.00954 0.00000 0.02199 0.02221 1.52378 A15 1.89882 -0.00374 0.00000 0.01201 0.01214 1.91096 A16 1.87348 0.00252 0.00000 -0.00750 -0.00752 1.86596 A17 2.03154 -0.00525 0.00000 -0.00524 -0.00541 2.02613 A18 1.89607 0.00461 0.00000 -0.00631 -0.00636 1.88971 A19 1.87121 0.00155 0.00000 0.00377 0.00381 1.87502 A20 1.88943 0.00099 0.00000 0.00287 0.00292 1.89236 A21 2.67288 -0.00561 0.00000 -0.01398 -0.01385 2.65903 A22 3.82584 0.00942 0.00000 -0.00581 -0.00596 3.81987 A23 1.77563 -0.00443 0.00000 0.00373 0.00378 1.77941 A24 1.91269 0.00293 0.00000 -0.00563 -0.00552 1.90718 A25 1.91560 0.00435 0.00000 0.00559 0.00559 1.92119 A26 1.96282 -0.00431 0.00000 0.00463 0.00441 1.96722 A27 1.86816 -0.00553 0.00000 -0.00016 -0.00019 1.86797 A28 1.89669 0.00506 0.00000 -0.00495 -0.00494 1.89175 A29 1.90538 -0.00261 0.00000 0.00021 0.00029 1.90567 A30 2.16320 -0.00005 0.00000 0.00408 0.00355 2.16674 A31 2.12369 0.00059 0.00000 0.00117 0.00108 2.12477 A32 1.55423 -0.00406 0.00000 -0.00707 -0.00694 1.54728 A33 1.89390 0.00046 0.00000 0.00961 0.00963 1.90353 A34 1.35601 0.00617 0.00000 -0.03069 -0.03059 1.32541 A35 2.23608 -0.00309 0.00000 0.00789 0.00790 2.24398 A36 1.38580 -0.00237 0.00000 -0.01935 -0.01928 1.36651 A37 2.07109 -0.00582 0.00000 -0.00048 -0.00051 2.07058 A38 1.73597 0.00654 0.00000 -0.00596 -0.00605 1.72992 A39 2.22154 -0.00356 0.00000 0.00187 0.00171 2.22325 A40 2.14927 -0.00213 0.00000 -0.00361 -0.00390 2.14537 A41 1.80328 0.00628 0.00000 0.01413 0.01418 1.81746 A42 1.56213 0.01216 0.00000 -0.00443 -0.00443 1.55771 A43 1.64595 -0.00290 0.00000 -0.01811 -0.01807 1.62788 A44 1.96538 -0.00032 0.00000 -0.01028 -0.01029 1.95509 A45 2.10724 0.01419 0.00000 -0.01610 -0.01601 2.09124 A46 1.75001 -0.00171 0.00000 -0.00695 -0.00696 1.74304 A47 2.20150 0.00086 0.00000 0.00390 0.00370 2.20520 A48 1.90309 -0.00548 0.00000 0.00529 0.00514 1.90823 A49 2.06776 0.00051 0.00000 0.00754 0.00726 2.07502 A50 2.34202 -0.00181 0.00000 0.00367 0.00372 2.34574 A51 1.89666 0.00293 0.00000 -0.00615 -0.00625 1.89041 A52 2.04276 -0.00078 0.00000 0.00245 0.00250 2.04527 A53 1.21761 -0.00259 0.00000 -0.00610 -0.00617 1.21144 A54 1.89033 -0.00626 0.00000 -0.00341 -0.00348 1.88685 A55 1.39817 0.00567 0.00000 -0.00567 -0.00557 1.39260 A56 2.07670 -0.00005 0.00000 -0.00917 -0.00916 2.06754 A57 1.92913 0.00249 0.00000 -0.00956 -0.00957 1.91956 A58 2.32629 0.00221 0.00000 0.00984 0.00979 2.33608 A59 2.02770 -0.00466 0.00000 -0.00030 -0.00024 2.02746 D1 0.03590 0.00214 0.00000 0.00748 0.00741 0.04331 D2 -3.11782 -0.00407 0.00000 -0.00237 -0.00240 -3.12021 D3 -3.04544 0.00313 0.00000 0.00718 0.00709 -3.03835 D4 0.08404 -0.00308 0.00000 -0.00268 -0.00272 0.08131 D5 2.68253 0.00082 0.00000 0.04415 0.04408 2.72661 D6 0.06646 -0.00173 0.00000 0.00586 0.00587 0.07233 D7 -2.30129 0.00552 0.00000 0.00083 0.00079 -2.30050 D8 -0.51891 -0.00012 0.00000 0.04369 0.04365 -0.47526 D9 -3.13499 -0.00266 0.00000 0.00540 0.00544 -3.12955 D10 0.78045 0.00458 0.00000 0.00037 0.00035 0.78080 D11 3.05558 0.00823 0.00000 0.01751 0.01764 3.07323 D12 0.47170 0.00517 0.00000 -0.01907 -0.01914 0.45256 D13 -1.58758 0.00758 0.00000 -0.00537 -0.00533 -1.59291 D14 -0.09799 0.00209 0.00000 0.00761 0.00765 -0.09033 D15 -2.68187 -0.00097 0.00000 -0.02897 -0.02913 -2.71099 D16 1.54204 0.00145 0.00000 -0.01527 -0.01532 1.52672 D17 1.95623 -0.00941 0.00000 -0.00911 -0.00921 1.94702 D18 1.51459 -0.00559 0.00000 -0.00152 -0.00170 1.51289 D19 -1.73730 -0.00533 0.00000 0.03254 0.03236 -1.70494 D20 -2.17894 -0.00151 0.00000 0.04013 0.03986 -2.13908 D21 -2.74984 0.00802 0.00000 0.00269 0.00264 -2.74721 D22 1.48464 0.00318 0.00000 0.00789 0.00791 1.49255 D23 -0.63465 0.00345 0.00000 0.01344 0.01344 -0.62121 D24 0.94918 0.00390 0.00000 -0.03986 -0.03980 0.90938 D25 -1.09952 -0.00095 0.00000 -0.03467 -0.03453 -1.13404 D26 3.06437 -0.00067 0.00000 -0.02911 -0.02900 3.03538 D27 -0.58970 -0.00112 0.00000 -0.00133 -0.00144 -0.59114 D28 -2.63840 -0.00596 0.00000 0.00386 0.00383 -2.63457 D29 1.52549 -0.00569 0.00000 0.00942 0.00936 1.53485 D30 1.07029 -0.00072 0.00000 0.00007 0.00010 1.07039 D31 -1.13250 -0.00251 0.00000 -0.00266 -0.00265 -1.13514 D32 2.99841 -0.00139 0.00000 0.00239 0.00232 3.00074 D33 3.10359 0.00180 0.00000 0.00507 0.00505 3.10864 D34 0.90080 0.00001 0.00000 0.00234 0.00230 0.90310 D35 -1.25147 0.00112 0.00000 0.00739 0.00727 -1.24420 D36 -1.15100 0.00064 0.00000 -0.00370 -0.00356 -1.15457 D37 2.92939 -0.00115 0.00000 -0.00642 -0.00631 2.92308 D38 0.77712 -0.00003 0.00000 -0.00138 -0.00134 0.77578 D39 -0.04421 0.00171 0.00000 0.00632 0.00623 -0.03798 D40 2.04259 0.00107 0.00000 -0.00114 -0.00109 2.04150 D41 1.35122 -0.01267 0.00000 0.00027 0.00044 1.35165 D42 -2.89769 -0.00919 0.00000 -0.00554 -0.00542 -2.90311 D43 -0.85947 -0.00481 0.00000 -0.00341 -0.00326 -0.86273 D44 2.34319 -0.00006 0.00000 0.01092 0.01088 2.35407 D45 -1.89315 -0.00249 0.00000 0.01068 0.01066 -1.88249 D46 0.23157 -0.00566 0.00000 0.01805 0.01807 0.24964 D47 -1.81022 -0.00728 0.00000 0.02599 0.02604 -1.78418 D48 0.23662 -0.00971 0.00000 0.02576 0.02582 0.26244 D49 2.36134 -0.01289 0.00000 0.03312 0.03323 2.39457 D50 0.23236 -0.00054 0.00000 0.02207 0.02211 0.25447 D51 2.27920 -0.00298 0.00000 0.02183 0.02189 2.30109 D52 -1.87926 -0.00615 0.00000 0.02920 0.02930 -1.84997 D53 -0.59371 -0.00099 0.00000 -0.00823 -0.00824 -0.60195 D54 1.51716 -0.00234 0.00000 -0.00547 -0.00542 1.51174 D55 -2.62652 0.00470 0.00000 -0.00354 -0.00341 -2.62994 D56 -0.71615 0.00102 0.00000 -0.01759 -0.01758 -0.73372 D57 1.62874 0.00704 0.00000 -0.01212 -0.01202 1.61671 D58 0.33382 0.00314 0.00000 -0.04945 -0.04946 0.28436 D59 3.00840 0.00546 0.00000 -0.01741 -0.01736 2.99104 D60 -1.06892 0.00376 0.00000 -0.01715 -0.01705 -1.08597 D61 -1.78695 -0.00127 0.00000 -0.04192 -0.04194 -1.82889 D62 0.88763 0.00106 0.00000 -0.00989 -0.00984 0.87779 D63 3.09349 -0.00064 0.00000 -0.00963 -0.00953 3.08397 D64 2.46435 0.00395 0.00000 -0.03909 -0.03914 2.42521 D65 -1.14425 0.00627 0.00000 -0.00705 -0.00704 -1.15130 D66 1.06161 0.00457 0.00000 -0.00680 -0.00673 1.05488 D67 1.22470 0.00073 0.00000 -0.00564 -0.00568 1.21902 D68 -0.98968 0.00715 0.00000 0.00279 0.00273 -0.98695 D69 -2.92588 -0.00239 0.00000 -0.01016 -0.01022 -2.93609 D70 -2.87486 0.00074 0.00000 0.00589 0.00597 -2.86889 D71 1.19394 0.00716 0.00000 0.01432 0.01439 1.20833 D72 -0.74225 -0.00238 0.00000 0.00137 0.00144 -0.74082 D73 -1.05973 0.00607 0.00000 -0.00527 -0.00528 -1.06502 D74 3.00907 0.01249 0.00000 0.00316 0.00313 3.01220 D75 1.07287 0.00295 0.00000 -0.00979 -0.00982 1.06305 D76 0.03187 -0.00809 0.00000 -0.00078 -0.00071 0.03116 D77 1.68942 -0.00274 0.00000 -0.02626 -0.02621 1.66320 D78 -1.95449 -0.01150 0.00000 0.01110 0.01123 -1.94326 D79 -1.69227 0.00265 0.00000 0.02594 0.02598 -1.66630 D80 -1.66934 0.00183 0.00000 0.02222 0.02237 -1.64697 D81 -0.03472 0.00801 0.00000 0.00046 0.00047 -0.03425 D82 2.60456 -0.00076 0.00000 0.03782 0.03791 2.64247 D83 1.93051 0.00148 0.00000 0.00104 0.00104 1.93155 D84 1.95344 0.00067 0.00000 -0.00269 -0.00257 1.95087 D85 -2.69513 0.00684 0.00000 -0.02445 -0.02446 -2.71959 D86 -0.05585 -0.00193 0.00000 0.01291 0.01298 -0.04287 D87 2.20491 -0.00099 0.00000 0.00130 0.00125 2.20616 D88 -0.92323 -0.00387 0.00000 0.00312 0.00306 -0.92016 D89 2.64120 0.00361 0.00000 -0.03933 -0.03931 2.60190 D90 -2.62160 0.00014 0.00000 -0.02602 -0.02596 -2.64756 D91 0.53345 -0.00274 0.00000 -0.02420 -0.02415 0.50930 D92 -0.95577 0.00406 0.00000 -0.01411 -0.01413 -0.96990 D93 0.06462 0.00059 0.00000 -0.00080 -0.00078 0.06383 D94 -3.06352 -0.00229 0.00000 0.00102 0.00103 -3.06249 D95 1.39987 -0.00189 0.00000 -0.01544 -0.01542 1.38444 D96 -1.67415 -0.00837 0.00000 -0.01487 -0.01481 -1.68897 D97 0.87549 -0.00339 0.00000 -0.00206 -0.00221 0.87328 D98 -2.19853 -0.00987 0.00000 -0.00149 -0.00160 -2.20013 D99 3.10484 0.00948 0.00000 -0.02225 -0.02234 3.08250 D100 0.03082 0.00300 0.00000 -0.02168 -0.02173 0.00909 D101 -0.49495 0.00178 0.00000 0.01068 0.01077 -0.48418 D102 2.71422 -0.00470 0.00000 0.01124 0.01138 2.72560 D103 1.28130 0.01280 0.00000 0.01739 0.01723 1.29853 D104 0.01136 -0.00288 0.00000 0.02079 0.02072 0.03208 D105 -1.80590 0.00766 0.00000 0.01772 0.01759 -1.78831 D106 -3.07585 -0.00802 0.00000 0.02112 0.02108 -3.05477 D107 -0.04800 0.00175 0.00000 -0.01193 -0.01199 -0.05999 D108 3.08268 0.00413 0.00000 -0.01331 -0.01334 3.06934 Item Value Threshold Converged? Maximum Force 0.040643 0.000450 NO RMS Force 0.008474 0.000300 NO Maximum Displacement 0.089919 0.001800 NO RMS Displacement 0.020012 0.001200 NO Predicted change in Energy=-1.549173D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.085031 1.921788 1.656716 2 6 0 0.740219 1.201890 1.595089 3 6 0 0.572633 -0.127700 2.037528 4 1 0 -0.398349 -0.473114 2.412775 5 6 0 1.664143 -1.003129 1.962377 6 1 0 1.541886 -1.989514 2.360229 7 6 0 3.048304 -0.431498 1.996093 8 1 0 3.731313 -1.123471 1.549263 9 1 0 3.326020 -0.311347 3.078109 10 6 0 3.231978 0.879017 1.315004 11 1 0 3.838878 1.556076 1.972230 12 1 0 3.810441 0.740575 0.361861 13 6 0 1.958058 1.545238 1.014084 14 1 0 2.163320 2.573596 0.654460 15 1 0 1.044123 -0.164907 -0.880417 16 6 0 1.851822 -0.754964 -0.415206 17 6 0 1.727802 -1.990589 0.286422 18 1 0 0.777485 -2.538963 0.499370 19 6 0 3.006942 -2.777698 0.141855 20 8 0 3.409404 -3.838363 0.584662 21 8 0 3.908933 -2.019177 -0.633804 22 6 0 3.282593 -0.772714 -0.952184 23 8 0 3.966470 0.032698 -1.556957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096854 0.000000 3 C 2.185850 1.411258 0.000000 4 H 2.530879 2.184168 1.096781 0.000000 5 C 3.421722 2.418811 1.401220 2.176615 0.000000 6 H 4.294191 3.378339 2.123662 2.463076 1.070602 7 C 3.933309 2.855874 2.494585 3.471999 1.497932 8 H 4.883608 3.788937 3.347718 4.268808 2.111477 9 H 4.317699 3.342993 2.949182 3.786788 2.117842 10 C 3.493807 2.528153 2.933877 4.026492 2.533707 11 H 3.953525 3.141555 3.675284 4.718663 3.358436 12 H 4.271606 3.340648 3.747688 4.836653 3.195114 13 C 2.174622 1.392331 2.401159 3.403343 2.734926 14 H 2.546459 2.188966 3.426392 4.351582 3.840936 15 H 3.473662 2.844050 2.956026 3.608439 3.027956 16 C 3.899905 3.017652 2.836492 3.624940 2.397855 17 C 4.524463 3.588852 2.805556 3.368179 1.946267 18 H 4.688462 3.898201 2.867418 3.051465 2.298986 19 C 5.825828 4.804898 4.067177 4.697254 2.875153 20 O 6.822003 5.792208 4.891535 5.400545 3.603136 21 O 6.060481 5.038252 4.673820 5.497694 3.579328 22 C 5.040595 4.105037 4.086356 4.996203 3.341726 23 O 5.505544 4.659517 4.946127 5.921678 4.331207 6 7 8 9 10 6 H 0.000000 7 C 2.197568 0.000000 8 H 2.490238 1.070039 0.000000 9 H 2.552397 1.123531 1.777970 0.000000 10 C 3.489610 1.488310 2.077058 2.129401 0.000000 11 H 4.242395 2.139164 2.714856 2.230080 1.121909 12 H 4.073476 2.150656 2.211527 2.952831 1.123507 13 C 3.805231 2.461800 3.248516 3.094903 1.468766 14 H 4.910988 3.407897 4.114314 3.943202 2.109490 15 H 3.752166 3.515981 3.747423 4.571480 3.270530 16 C 3.053394 2.711192 2.743614 3.817500 2.751064 17 C 2.082125 2.664107 2.522046 3.628729 3.399290 18 H 2.085426 3.440670 3.439620 4.255255 4.286302 19 C 2.772870 2.990747 2.289536 3.847894 3.846880 20 O 3.171515 3.705302 2.899089 4.320194 4.776878 21 O 3.816808 3.190261 2.366351 4.127320 3.557479 22 C 3.934812 2.977189 2.565465 4.056846 2.805516 23 O 5.031133 3.699009 3.322744 4.691735 3.082839 11 12 13 14 15 11 H 0.000000 12 H 1.805309 0.000000 13 C 2.110839 2.122310 0.000000 14 H 2.362067 2.481650 1.108595 0.000000 15 H 4.348567 3.164755 2.710905 3.332844 0.000000 16 C 3.871581 2.583923 2.710181 3.510061 1.103162 17 C 4.458410 3.435453 3.617262 4.599665 2.272013 18 H 5.320788 4.469128 4.282450 5.299326 2.758813 19 C 4.777445 3.615558 4.533069 5.441582 3.424088 20 O 5.586570 4.601864 5.592313 6.532291 4.608177 21 O 4.424789 2.935521 4.384803 5.079405 3.421443 22 C 3.779538 2.072530 3.315645 3.877096 2.320632 23 O 3.846053 2.051170 3.596073 3.820717 3.006138 16 17 18 19 20 16 C 0.000000 17 C 1.426335 0.000000 18 H 2.274489 1.117660 0.000000 19 C 2.395010 1.508853 2.270526 0.000000 20 O 3.596269 2.516148 2.936446 1.217811 0.000000 21 O 2.424402 2.367480 3.370493 1.410882 2.245802 22 C 1.528321 2.331252 3.391491 2.300623 3.431644 23 O 2.528980 3.536010 4.583835 3.421254 4.458920 21 22 23 21 O 0.000000 22 C 1.430852 0.000000 23 O 2.250714 1.217426 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.746382 -0.225435 -1.024036 2 6 0 -2.780938 -0.240527 -0.503671 3 6 0 -2.020463 -1.426935 -0.427762 4 1 0 -2.364208 -2.343156 -0.923045 5 6 0 -0.805682 -1.402490 0.270184 6 1 0 -0.270657 -2.323941 0.374422 7 6 0 -0.622913 -0.391996 1.360733 8 1 0 0.421740 -0.224512 1.520839 9 1 0 -1.055464 -0.839022 2.296355 10 6 0 -1.257980 0.935194 1.136401 11 1 0 -1.785776 1.256205 2.072918 12 1 0 -0.471207 1.707729 0.920888 13 6 0 -2.232497 0.919132 0.037613 14 1 0 -2.778176 1.884024 0.023444 15 1 0 -0.511828 0.550988 -2.024613 16 6 0 0.117156 0.289006 -1.157023 17 6 0 0.712943 -0.974618 -0.869403 18 1 0 0.606056 -1.909886 -1.471908 19 6 0 1.976108 -0.761436 -0.072154 20 8 0 2.791762 -1.502397 0.446257 21 8 0 2.141319 0.624419 0.134483 22 6 0 1.024530 1.298067 -0.454005 23 8 0 0.978711 2.503806 -0.292083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3484840 0.7875506 0.6150511 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7391965551 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002032 0.004107 0.002089 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) = 0.708505684929E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0002 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 1 -0.001476678 -0.000958612 -0.003648137 2 6 0.034928279 0.007859453 -0.023555843 3 6 0.015677934 -0.016767448 0.003206783 4 1 -0.001315705 -0.000615676 -0.002260147 5 6 -0.014748792 0.037504004 0.037389299 6 1 0.000119121 -0.022464940 0.023850588 7 6 -0.016704836 0.000509053 0.028340965 8 1 0.028135693 -0.026295703 -0.007861437 9 1 0.000375610 -0.002044391 0.004338331 10 6 -0.003460978 0.008604284 -0.006793176 11 1 0.002345648 0.003445992 0.000920043 12 1 0.006866177 0.010974115 0.008414324 13 6 -0.027281340 0.018902024 0.031494675 14 1 -0.011739807 -0.003243607 -0.009436439 15 1 0.011744976 0.000410028 0.012744440 16 6 0.027894328 -0.060871483 -0.038252905 17 6 -0.018956981 0.026659739 -0.046167735 18 1 0.010659453 0.005324279 -0.006358689 19 6 0.000196325 0.023478712 0.001253593 20 8 -0.002298128 -0.000634711 -0.003610971 21 8 -0.015448418 0.008778402 0.000369973 22 6 -0.029443419 -0.015039794 0.005756629 23 8 0.003931539 -0.003513720 -0.010134165 ------------------------------------------------------------------- Cartesian Forces: Max 0.060871483 RMS 0.018509160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036448748 RMS 0.007519630 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 --- -0.03759 -0.01595 -0.00147 0.00182 0.00525 Eigenvalues --- 0.00785 0.00926 0.01008 0.01139 0.01340 Eigenvalues --- 0.01659 0.01753 0.01779 0.02125 0.02283 Eigenvalues --- 0.02505 0.02551 0.02845 0.03005 0.03041 Eigenvalues --- 0.03266 0.03377 0.03723 0.03809 0.04044 Eigenvalues --- 0.04234 0.04398 0.04838 0.06652 0.07555 Eigenvalues --- 0.08288 0.08586 0.08791 0.10707 0.11148 Eigenvalues --- 0.11468 0.12419 0.14145 0.14725 0.19248 Eigenvalues --- 0.22560 0.25738 0.28330 0.29135 0.30201 Eigenvalues --- 0.31409 0.32239 0.33136 0.33211 0.34305 Eigenvalues --- 0.34518 0.35227 0.36175 0.36572 0.37474 Eigenvalues --- 0.41105 0.42386 0.45751 0.48264 0.50357 Eigenvalues --- 0.63125 1.16800 1.180851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R15 D24 1 0.53340 0.29555 0.28125 0.19430 -0.16421 R10 D81 D20 D25 A13 1 0.16228 -0.15963 0.15584 -0.14985 0.14556 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00137 0.00137 -0.00014 -0.01595 2 R2 -0.02230 0.02230 0.01373 -0.03759 3 R3 0.03056 -0.03056 0.00011 -0.00147 4 R4 -0.00138 0.00138 -0.00239 0.00182 5 R5 0.03382 -0.03382 -0.00006 0.00525 6 R6 0.00297 -0.00297 0.00383 0.00785 7 R7 0.01252 -0.01252 0.00559 0.00926 8 R8 -0.13475 0.13475 -0.00047 0.01008 9 R9 0.09680 -0.09680 0.00081 0.01139 10 R10 0.16892 -0.16892 0.00404 0.01340 11 R11 -0.00003 0.00003 0.00384 0.01659 12 R12 -0.00140 0.00140 -0.00693 0.01753 13 R13 -0.00174 0.00174 -0.00211 0.01779 14 R14 0.30010 -0.30010 0.00164 0.02125 15 R15 0.38359 -0.38359 -0.00108 0.02283 16 R16 -0.00086 0.00086 -0.00156 0.02505 17 R17 -0.00134 0.00134 0.00437 0.02551 18 R18 0.00940 -0.00940 0.00109 0.02845 19 R19 0.00373 -0.00373 0.00105 0.03005 20 R20 -0.42367 0.42367 -0.00476 0.03041 21 R21 0.00629 -0.00629 -0.00264 0.03266 22 R22 0.04103 -0.04103 -0.00028 0.03377 23 R23 0.00160 -0.00160 -0.00035 0.03723 24 R24 0.00473 -0.00473 0.00150 0.03809 25 R25 0.00164 -0.00164 0.00163 0.04044 26 R26 0.00070 -0.00070 -0.00311 0.04234 27 R27 -0.00210 0.00210 -0.00590 0.04398 28 R28 -0.00296 0.00296 -0.00904 0.04838 29 R29 0.00067 -0.00067 -0.00227 0.06652 30 A1 0.01587 -0.01587 -0.00777 0.07555 31 A2 -0.00444 0.00444 -0.00463 0.08288 32 A3 -0.01143 0.01143 -0.00141 0.08586 33 A4 0.01456 -0.01456 0.01666 0.08791 34 A5 -0.00828 0.00828 -0.00077 0.10707 35 A6 -0.00628 0.00628 0.00207 0.11148 36 A7 -0.01500 0.01500 0.00208 0.11468 37 A8 -0.02454 0.02454 -0.00371 0.12419 38 A9 -0.03270 0.03270 0.00354 0.14145 39 A10 -0.01211 0.01211 0.00435 0.14725 40 A11 0.11310 -0.11310 -0.00036 0.19248 41 A12 0.02972 -0.02972 -0.00701 0.22560 42 A13 -0.10914 0.10914 0.00335 0.25738 43 A14 -0.11460 0.11460 -0.00348 0.28330 44 A15 0.00094 -0.00094 0.00836 0.29135 45 A16 0.00111 -0.00111 -0.01249 0.30201 46 A17 -0.00812 0.00812 -0.01169 0.31409 47 A18 0.00123 -0.00123 0.00544 0.32239 48 A19 0.00184 -0.00184 0.00623 0.33136 49 A20 0.00352 -0.00352 0.01006 0.33211 50 A21 -0.07253 0.07253 0.01258 0.34305 51 A22 0.10713 -0.10713 -0.00213 0.34518 52 A23 -0.07925 0.07925 -0.00988 0.35227 53 A24 0.00410 -0.00410 -0.00113 0.36175 54 A25 -0.00135 0.00135 0.00304 0.36572 55 A26 -0.00480 0.00480 0.02211 0.37474 56 A27 0.00269 -0.00269 0.00572 0.41105 57 A28 -0.00442 0.00442 0.00797 0.42386 58 A29 0.00412 -0.00412 -0.01051 0.45751 59 A30 -0.02291 0.02291 -0.00760 0.48264 60 A31 -0.01405 0.01405 -0.01051 0.50357 61 A32 0.04808 -0.04808 -0.00947 0.63125 62 A33 -0.00931 0.00931 0.00186 1.16800 63 A34 0.10324 -0.10324 -0.00201 1.18085 64 A35 -0.05871 0.05871 0.000001000.00000 65 A36 0.08532 -0.08532 0.000001000.00000 66 A37 -0.02215 0.02215 0.000001000.00000 67 A38 0.04308 -0.04308 0.000001000.00000 68 A39 -0.03188 0.03188 0.000001000.00000 69 A40 -0.01361 0.01361 0.000001000.00000 70 A41 -0.00784 0.00784 0.000001000.00000 71 A42 0.06821 -0.06821 0.000001000.00000 72 A43 0.03137 -0.03137 0.000001000.00000 73 A44 0.00823 -0.00823 0.000001000.00000 74 A45 0.06432 -0.06432 0.000001000.00000 75 A46 -0.00371 0.00371 0.000001000.00000 76 A47 -0.02666 0.02666 0.000001000.00000 77 A48 -0.00622 0.00622 0.000001000.00000 78 A49 -0.01844 0.01844 0.000001000.00000 79 A50 -0.00214 0.00214 0.000001000.00000 80 A51 0.00355 -0.00355 0.000001000.00000 81 A52 -0.00147 0.00147 0.000001000.00000 82 A53 -0.05203 0.05203 0.000001000.00000 83 A54 0.00472 -0.00472 0.000001000.00000 84 A55 -0.01897 0.01897 0.000001000.00000 85 A56 0.02943 -0.02943 0.000001000.00000 86 A57 0.00556 -0.00556 0.000001000.00000 87 A58 -0.00219 0.00219 0.000001000.00000 88 A59 -0.00335 0.00335 0.000001000.00000 89 D1 -0.01653 0.01653 0.000001000.00000 90 D2 -0.01671 0.01671 0.000001000.00000 91 D3 -0.01639 0.01639 0.000001000.00000 92 D4 -0.01657 0.01657 0.000001000.00000 93 D5 -0.11870 0.11870 0.000001000.00000 94 D6 0.00434 -0.00434 0.000001000.00000 95 D7 0.04889 -0.04889 0.000001000.00000 96 D8 -0.11811 0.11811 0.000001000.00000 97 D9 0.00493 -0.00493 0.000001000.00000 98 D10 0.04948 -0.04948 0.000001000.00000 99 D11 -0.00136 0.00136 0.000001000.00000 100 D12 0.10641 -0.10641 0.000001000.00000 101 D13 0.11152 -0.11152 0.000001000.00000 102 D14 -0.00127 0.00127 0.000001000.00000 103 D15 0.10650 -0.10650 0.000001000.00000 104 D16 0.11161 -0.11161 0.000001000.00000 105 D17 0.01989 -0.01989 0.000001000.00000 106 D18 0.02748 -0.02748 0.000001000.00000 107 D19 -0.08938 0.08938 0.000001000.00000 108 D20 -0.08179 0.08179 0.000001000.00000 109 D21 -0.06997 0.06997 0.000001000.00000 110 D22 -0.07253 0.07253 0.000001000.00000 111 D23 -0.07263 0.07263 0.000001000.00000 112 D24 0.03736 -0.03736 0.000001000.00000 113 D25 0.03480 -0.03480 0.000001000.00000 114 D26 0.03471 -0.03471 0.000001000.00000 115 D27 -0.10309 0.10309 0.000001000.00000 116 D28 -0.10565 0.10565 0.000001000.00000 117 D29 -0.10574 0.10574 0.000001000.00000 118 D30 -0.02273 0.02273 0.000001000.00000 119 D31 -0.00101 0.00101 0.000001000.00000 120 D32 0.00077 -0.00077 0.000001000.00000 121 D33 0.00447 -0.00447 0.000001000.00000 122 D34 0.02619 -0.02619 0.000001000.00000 123 D35 0.02798 -0.02798 0.000001000.00000 124 D36 0.00542 -0.00542 0.000001000.00000 125 D37 0.02714 -0.02714 0.000001000.00000 126 D38 0.02893 -0.02893 0.000001000.00000 127 D39 0.00372 -0.00372 0.000001000.00000 128 D40 0.02643 -0.02643 0.000001000.00000 129 D41 -0.00967 0.00967 0.000001000.00000 130 D42 -0.00716 0.00716 0.000001000.00000 131 D43 -0.00140 0.00140 0.000001000.00000 132 D44 -0.05113 0.05113 0.000001000.00000 133 D45 -0.04623 0.04623 0.000001000.00000 134 D46 -0.04524 0.04524 0.000001000.00000 135 D47 -0.05406 0.05406 0.000001000.00000 136 D48 -0.04916 0.04916 0.000001000.00000 137 D49 -0.04817 0.04817 0.000001000.00000 138 D50 -0.04980 0.04980 0.000001000.00000 139 D51 -0.04490 0.04490 0.000001000.00000 140 D52 -0.04391 0.04391 0.000001000.00000 141 D53 -0.01249 0.01249 0.000001000.00000 142 D54 -0.00017 0.00017 0.000001000.00000 143 D55 0.00186 -0.00186 0.000001000.00000 144 D56 0.05941 -0.05941 0.000001000.00000 145 D57 0.05408 -0.05408 0.000001000.00000 146 D58 0.14329 -0.14329 0.000001000.00000 147 D59 0.03288 -0.03288 0.000001000.00000 148 D60 -0.00353 0.00353 0.000001000.00000 149 D61 0.14425 -0.14425 0.000001000.00000 150 D62 0.03384 -0.03384 0.000001000.00000 151 D63 -0.00257 0.00257 0.000001000.00000 152 D64 0.14126 -0.14126 0.000001000.00000 153 D65 0.03085 -0.03085 0.000001000.00000 154 D66 -0.00556 0.00556 0.000001000.00000 155 D67 0.01078 -0.01078 0.000001000.00000 156 D68 0.00576 -0.00576 0.000001000.00000 157 D69 -0.00423 0.00423 0.000001000.00000 158 D70 -0.05060 0.05060 0.000001000.00000 159 D71 -0.05562 0.05562 0.000001000.00000 160 D72 -0.06562 0.06562 0.000001000.00000 161 D73 0.01995 -0.01995 0.000001000.00000 162 D74 0.01493 -0.01493 0.000001000.00000 163 D75 0.00494 -0.00494 0.000001000.00000 164 D76 -0.00507 0.00507 0.000001000.00000 165 D77 0.08327 -0.08327 0.000001000.00000 166 D78 -0.03866 0.03866 0.000001000.00000 167 D79 -0.08659 0.08659 0.000001000.00000 168 D80 -0.08863 0.08863 0.000001000.00000 169 D81 0.00175 -0.00175 0.000001000.00000 170 D82 -0.12018 0.12018 0.000001000.00000 171 D83 0.03252 -0.03252 0.000001000.00000 172 D84 0.03048 -0.03048 0.000001000.00000 173 D85 0.12086 -0.12086 0.000001000.00000 174 D86 -0.00107 0.00107 0.000001000.00000 175 D87 -0.00672 0.00672 0.000001000.00000 176 D88 -0.00811 0.00811 0.000001000.00000 177 D89 0.14218 -0.14218 0.000001000.00000 178 D90 0.12134 -0.12134 0.000001000.00000 179 D91 0.11994 -0.11994 0.000001000.00000 180 D92 0.02368 -0.02368 0.000001000.00000 181 D93 0.00284 -0.00284 0.000001000.00000 182 D94 0.00144 -0.00144 0.000001000.00000 183 D95 -0.08109 0.08109 0.000001000.00000 184 D96 -0.07992 0.07992 0.000001000.00000 185 D97 -0.07165 0.07165 0.000001000.00000 186 D98 -0.07048 0.07048 0.000001000.00000 187 D99 -0.00196 0.00196 0.000001000.00000 188 D100 -0.00080 0.00080 0.000001000.00000 189 D101 -0.11629 0.11629 0.000001000.00000 190 D102 -0.11513 0.11513 0.000001000.00000 191 D103 0.03974 -0.03974 0.000001000.00000 192 D104 0.00261 -0.00261 0.000001000.00000 193 D105 0.04075 -0.04075 0.000001000.00000 194 D106 0.00362 -0.00362 0.000001000.00000 195 D107 -0.00389 0.00389 0.000001000.00000 196 D108 -0.00278 0.00278 0.000001000.00000 RFO step: Lambda0=1.215789187D-06 Lambda=-4.36150507D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.01787897 RMS(Int)= 0.00016233 Iteration 2 RMS(Cart)= 0.00014623 RMS(Int)= 0.00009414 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07275 0.00028 0.00000 0.00028 0.00028 2.07303 R2 2.66689 0.00874 0.00000 0.02842 0.02843 2.69532 R3 2.63112 -0.03398 0.00000 -0.03148 -0.03147 2.59965 R4 2.07262 0.00059 0.00000 0.00032 0.00032 2.07294 R5 2.64792 -0.02120 0.00000 -0.03768 -0.03767 2.61025 R6 2.02314 0.01473 0.00000 0.00971 0.00956 2.03271 R7 2.83068 -0.00246 0.00000 -0.00604 -0.00581 2.82488 R8 3.67791 0.01853 0.00000 0.13880 0.13885 3.81676 R9 3.93465 0.02176 0.00000 0.10200 0.10198 4.03662 R10 3.94088 0.00601 0.00000 0.07535 0.07543 4.01631 R11 2.02208 0.03645 0.00000 0.01789 0.01806 2.04014 R12 2.12317 0.00405 0.00000 0.00150 0.00150 2.12467 R13 2.81250 0.01884 0.00000 0.00894 0.00892 2.82142 R14 4.47176 0.00165 0.00000 0.12549 0.12558 4.59734 R15 4.84803 0.01667 0.00000 0.11885 0.11892 4.96695 R16 2.12010 0.00389 0.00000 0.00083 0.00083 2.12093 R17 2.12312 -0.00491 0.00000 -0.00197 -0.00197 2.12115 R18 2.77557 0.00412 0.00000 0.00531 0.00527 2.78084 R19 2.09494 -0.00212 0.00000 -0.00081 -0.00081 2.09413 R20 5.12150 0.02823 0.00000 0.11683 0.11680 5.23830 R21 2.08467 -0.01375 0.00000 -0.00268 -0.00268 2.08199 R22 2.69538 -0.03009 0.00000 -0.04745 -0.04754 2.64785 R23 2.88811 -0.02316 0.00000 -0.00464 -0.00473 2.88338 R24 2.11207 -0.01423 0.00000 -0.00999 -0.01012 2.10195 R25 2.85132 -0.01272 0.00000 -0.00451 -0.00465 2.84667 R26 2.30133 -0.00152 0.00000 -0.00072 -0.00072 2.30061 R27 2.66618 -0.01560 0.00000 -0.00078 -0.00086 2.66532 R28 2.70392 -0.01992 0.00000 -0.00814 -0.00824 2.69568 R29 2.30060 0.00492 0.00000 -0.00141 -0.00141 2.29919 A1 2.10760 -0.00345 0.00000 -0.00967 -0.00967 2.09792 A2 2.11728 -0.00370 0.00000 0.00573 0.00574 2.12302 A3 2.05671 0.00712 0.00000 0.00393 0.00393 2.06065 A4 2.10494 -0.00026 0.00000 -0.00903 -0.00904 2.09589 A5 2.07064 -0.00025 0.00000 -0.00025 -0.00026 2.07038 A6 2.10739 0.00040 0.00000 0.00909 0.00907 2.11646 A7 2.05639 0.00216 0.00000 0.01280 0.01276 2.06915 A8 2.07166 0.00220 0.00000 0.00901 0.00895 2.08061 A9 1.96995 -0.00787 0.00000 -0.00140 -0.00130 1.96866 A10 2.03616 -0.00120 0.00000 -0.00871 -0.00900 2.02717 A11 1.42658 0.00011 0.00000 -0.01131 -0.01142 1.41516 A12 1.75460 0.00152 0.00000 -0.01513 -0.01513 1.73947 A13 1.18116 -0.00116 0.00000 0.02477 0.02458 1.20574 A14 1.52378 -0.00549 0.00000 0.00966 0.00984 1.53363 A15 1.91096 -0.00292 0.00000 0.01273 0.01289 1.92385 A16 1.86596 0.00171 0.00000 -0.00801 -0.00815 1.85781 A17 2.02613 -0.00439 0.00000 -0.00626 -0.00625 2.01988 A18 1.88971 0.00391 0.00000 -0.00588 -0.00589 1.88382 A19 1.87502 0.00147 0.00000 0.00344 0.00337 1.87840 A20 1.89236 0.00082 0.00000 0.00363 0.00364 1.89599 A21 2.65903 -0.00393 0.00000 -0.02947 -0.02924 2.62979 A22 3.81987 0.00654 0.00000 0.00918 0.00885 3.82872 A23 1.77941 -0.00202 0.00000 -0.00952 -0.00960 1.76981 A24 1.90718 0.00225 0.00000 -0.00406 -0.00401 1.90317 A25 1.92119 0.00400 0.00000 0.00456 0.00457 1.92577 A26 1.96722 -0.00325 0.00000 0.00305 0.00292 1.97015 A27 1.86797 -0.00480 0.00000 -0.00027 -0.00029 1.86769 A28 1.89175 0.00426 0.00000 -0.00359 -0.00360 1.88815 A29 1.90567 -0.00256 0.00000 0.00002 0.00009 1.90576 A30 2.16674 0.00004 0.00000 -0.00040 -0.00049 2.16625 A31 2.12477 0.00053 0.00000 -0.00210 -0.00214 2.12262 A32 1.54728 -0.00349 0.00000 0.00131 0.00138 1.54866 A33 1.90353 0.00066 0.00000 0.00883 0.00883 1.91237 A34 1.32541 0.00431 0.00000 -0.01355 -0.01361 1.31180 A35 2.24398 -0.00261 0.00000 -0.00225 -0.00222 2.24176 A36 1.36651 -0.00324 0.00000 -0.00798 -0.00802 1.35850 A37 2.07058 -0.00448 0.00000 0.00049 0.00051 2.07108 A38 1.72992 0.00547 0.00000 -0.00035 -0.00037 1.72955 A39 2.22325 -0.00278 0.00000 -0.00205 -0.00203 2.22122 A40 2.14537 -0.00158 0.00000 -0.00530 -0.00531 2.14006 A41 1.81746 0.00525 0.00000 0.01027 0.01023 1.82770 A42 1.55771 0.00904 0.00000 0.00016 0.00008 1.55779 A43 1.62788 -0.00398 0.00000 -0.01540 -0.01531 1.61257 A44 1.95509 -0.00059 0.00000 -0.00730 -0.00738 1.94771 A45 2.09124 0.01012 0.00000 -0.01322 -0.01301 2.07823 A46 1.74304 -0.00149 0.00000 -0.00378 -0.00392 1.73913 A47 2.20520 0.00149 0.00000 -0.00001 -0.00011 2.20509 A48 1.90823 -0.00407 0.00000 0.00474 0.00470 1.91293 A49 2.07502 0.00085 0.00000 0.00584 0.00572 2.08074 A50 2.34574 -0.00123 0.00000 0.00447 0.00454 2.35027 A51 1.89041 0.00212 0.00000 -0.00557 -0.00572 1.88469 A52 2.04527 -0.00060 0.00000 0.00099 0.00107 2.04634 A53 1.21144 -0.00177 0.00000 -0.01524 -0.01520 1.19624 A54 1.88685 -0.00496 0.00000 -0.00167 -0.00173 1.88512 A55 1.39260 0.00429 0.00000 -0.01076 -0.01063 1.38197 A56 2.06754 -0.00009 0.00000 -0.00155 -0.00150 2.06604 A57 1.91956 0.00171 0.00000 -0.00782 -0.00784 1.91172 A58 2.33608 0.00239 0.00000 0.00768 0.00765 2.34372 A59 2.02746 -0.00407 0.00000 0.00013 0.00018 2.02764 D1 0.04331 0.00232 0.00000 0.00677 0.00670 0.05001 D2 -3.12021 -0.00352 0.00000 -0.00295 -0.00300 -3.12321 D3 -3.03835 0.00302 0.00000 0.00665 0.00656 -3.03179 D4 0.08131 -0.00282 0.00000 -0.00306 -0.00314 0.07817 D5 2.72661 0.00211 0.00000 0.02396 0.02390 2.75052 D6 0.07233 -0.00124 0.00000 0.00519 0.00520 0.07753 D7 -2.30050 0.00490 0.00000 0.00830 0.00824 -2.29227 D8 -0.47526 0.00142 0.00000 0.02352 0.02349 -0.45177 D9 -3.12955 -0.00194 0.00000 0.00474 0.00479 -3.12476 D10 0.78080 0.00421 0.00000 0.00786 0.00782 0.78863 D11 3.07323 0.00917 0.00000 0.01947 0.01962 3.09285 D12 0.45256 0.00314 0.00000 -0.00437 -0.00440 0.44817 D13 -1.59291 0.00596 0.00000 0.01067 0.01065 -1.58226 D14 -0.09033 0.00331 0.00000 0.00950 0.00957 -0.08076 D15 -2.71099 -0.00272 0.00000 -0.01434 -0.01445 -2.72545 D16 1.52672 0.00010 0.00000 0.00070 0.00060 1.52732 D17 1.94702 -0.00874 0.00000 -0.00668 -0.00677 1.94026 D18 1.51289 -0.00507 0.00000 0.00274 0.00255 1.51543 D19 -1.70494 -0.00185 0.00000 0.02179 0.02163 -1.68331 D20 -2.13908 0.00182 0.00000 0.03122 0.03095 -2.10813 D21 -2.74721 0.00786 0.00000 -0.00846 -0.00850 -2.75571 D22 1.49255 0.00382 0.00000 -0.00373 -0.00369 1.48887 D23 -0.62121 0.00432 0.00000 0.00171 0.00173 -0.61949 D24 0.90938 0.00093 0.00000 -0.03827 -0.03820 0.87118 D25 -1.13404 -0.00311 0.00000 -0.03354 -0.03339 -1.16743 D26 3.03538 -0.00261 0.00000 -0.02810 -0.02798 3.00740 D27 -0.59114 0.00024 0.00000 -0.01677 -0.01679 -0.60793 D28 -2.63457 -0.00380 0.00000 -0.01204 -0.01197 -2.64654 D29 1.53485 -0.00330 0.00000 -0.00660 -0.00656 1.52829 D30 1.07039 -0.00024 0.00000 -0.00579 -0.00577 1.06462 D31 -1.13514 -0.00218 0.00000 -0.00539 -0.00536 -1.14050 D32 3.00074 -0.00088 0.00000 -0.00157 -0.00165 2.99909 D33 3.10864 0.00176 0.00000 0.00353 0.00351 3.11215 D34 0.90310 -0.00018 0.00000 0.00392 0.00392 0.90703 D35 -1.24420 0.00112 0.00000 0.00775 0.00764 -1.23657 D36 -1.15457 0.00044 0.00000 -0.00581 -0.00584 -1.16041 D37 2.92308 -0.00150 0.00000 -0.00542 -0.00543 2.91765 D38 0.77578 -0.00020 0.00000 -0.00159 -0.00172 0.77406 D39 -0.03798 0.00180 0.00000 0.00435 0.00430 -0.03369 D40 2.04150 0.00079 0.00000 0.00065 0.00067 2.04217 D41 1.35165 -0.01028 0.00000 0.00086 0.00116 1.35281 D42 -2.90311 -0.00765 0.00000 -0.00506 -0.00490 -2.90801 D43 -0.86273 -0.00387 0.00000 -0.00203 -0.00192 -0.86465 D44 2.35407 -0.00058 0.00000 0.00618 0.00610 2.36017 D45 -1.88249 -0.00275 0.00000 0.00610 0.00603 -1.87646 D46 0.24964 -0.00541 0.00000 0.01155 0.01153 0.26117 D47 -1.78418 -0.00629 0.00000 0.02124 0.02131 -1.76287 D48 0.26244 -0.00846 0.00000 0.02116 0.02124 0.28368 D49 2.39457 -0.01111 0.00000 0.02661 0.02674 2.42131 D50 0.25447 -0.00048 0.00000 0.01804 0.01808 0.27255 D51 2.30109 -0.00265 0.00000 0.01796 0.01801 2.31910 D52 -1.84997 -0.00530 0.00000 0.02341 0.02351 -1.82645 D53 -0.60195 -0.00073 0.00000 -0.01261 -0.01265 -0.61460 D54 1.51174 -0.00199 0.00000 -0.00472 -0.00460 1.50714 D55 -2.62994 0.00399 0.00000 -0.00588 -0.00590 -2.63584 D56 -0.73372 -0.00001 0.00000 -0.00949 -0.00951 -0.74323 D57 1.61671 0.00527 0.00000 -0.00722 -0.00712 1.60959 D58 0.28436 0.00175 0.00000 -0.02696 -0.02694 0.25742 D59 2.99104 0.00474 0.00000 -0.01252 -0.01250 2.97854 D60 -1.08597 0.00300 0.00000 -0.01872 -0.01875 -1.10472 D61 -1.82889 -0.00193 0.00000 -0.02132 -0.02128 -1.85017 D62 0.87779 0.00106 0.00000 -0.00688 -0.00684 0.87095 D63 3.08397 -0.00069 0.00000 -0.01308 -0.01309 3.07087 D64 2.42521 0.00281 0.00000 -0.01903 -0.01900 2.40620 D65 -1.15130 0.00580 0.00000 -0.00459 -0.00456 -1.15586 D66 1.05488 0.00406 0.00000 -0.01079 -0.01082 1.04407 D67 1.21902 0.00060 0.00000 -0.00718 -0.00714 1.21189 D68 -0.98695 0.00614 0.00000 -0.00071 -0.00069 -0.98764 D69 -2.93609 -0.00200 0.00000 -0.01304 -0.01298 -2.94908 D70 -2.86889 0.00087 0.00000 -0.00519 -0.00521 -2.87409 D71 1.20833 0.00642 0.00000 0.00129 0.00124 1.20957 D72 -0.74082 -0.00172 0.00000 -0.01105 -0.01105 -0.75187 D73 -1.06502 0.00517 0.00000 -0.00403 -0.00403 -1.06904 D74 3.01220 0.01071 0.00000 0.00245 0.00242 3.01462 D75 1.06305 0.00257 0.00000 -0.00988 -0.00987 1.05318 D76 0.03116 -0.00663 0.00000 0.00303 0.00299 0.03415 D77 1.66320 -0.00487 0.00000 -0.01598 -0.01597 1.64724 D78 -1.94326 -0.00885 0.00000 0.01012 0.01022 -1.93304 D79 -1.66630 0.00352 0.00000 0.01524 0.01520 -1.65110 D80 -1.64697 0.00264 0.00000 0.01259 0.01263 -1.63434 D81 -0.03425 0.00528 0.00000 -0.00377 -0.00376 -0.03801 D82 2.64247 0.00130 0.00000 0.02233 0.02242 2.66490 D83 1.93155 0.00153 0.00000 0.00964 0.00960 1.94114 D84 1.95087 0.00065 0.00000 0.00698 0.00703 1.95790 D85 -2.71959 0.00329 0.00000 -0.00938 -0.00936 -2.72896 D86 -0.04287 -0.00068 0.00000 0.01673 0.01682 -0.02605 D87 2.20616 -0.00103 0.00000 -0.00003 -0.00001 2.20616 D88 -0.92016 -0.00365 0.00000 0.00089 0.00091 -0.91925 D89 2.60190 0.00082 0.00000 -0.01961 -0.01951 2.58239 D90 -2.64756 -0.00155 0.00000 -0.01015 -0.01014 -2.65770 D91 0.50930 -0.00418 0.00000 -0.00923 -0.00922 0.50008 D92 -0.96990 0.00218 0.00000 -0.01351 -0.01342 -0.98332 D93 0.06383 -0.00020 0.00000 -0.00405 -0.00406 0.05977 D94 -3.06249 -0.00282 0.00000 -0.00313 -0.00314 -3.06564 D95 1.38444 -0.00142 0.00000 -0.02619 -0.02611 1.35833 D96 -1.68897 -0.00677 0.00000 -0.02405 -0.02391 -1.71287 D97 0.87328 -0.00206 0.00000 -0.01158 -0.01184 0.86145 D98 -2.20013 -0.00740 0.00000 -0.00944 -0.00963 -2.20976 D99 3.08250 0.00691 0.00000 -0.02681 -0.02692 3.05558 D100 0.00909 0.00157 0.00000 -0.02468 -0.02471 -0.01562 D101 -0.48418 0.00361 0.00000 -0.00471 -0.00464 -0.48882 D102 2.72560 -0.00174 0.00000 -0.00258 -0.00243 2.72317 D103 1.29853 0.01085 0.00000 0.02351 0.02322 1.32175 D104 0.03208 -0.00191 0.00000 0.02145 0.02138 0.05345 D105 -1.78831 0.00660 0.00000 0.02501 0.02477 -1.76354 D106 -3.05477 -0.00615 0.00000 0.02295 0.02293 -3.03184 D107 -0.05999 0.00159 0.00000 -0.01069 -0.01074 -0.07073 D108 3.06934 0.00375 0.00000 -0.01134 -0.01139 3.05795 Item Value Threshold Converged? Maximum Force 0.036449 0.000450 NO RMS Force 0.007520 0.000300 NO Maximum Displacement 0.071964 0.001800 NO RMS Displacement 0.017890 0.001200 NO Predicted change in Energy=-1.669517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.082344 1.932981 1.658823 2 6 0 0.749804 1.220415 1.602353 3 6 0 0.578035 -0.120759 2.056320 4 1 0 -0.400699 -0.457120 2.419972 5 6 0 1.653912 -0.984534 1.990559 6 1 0 1.536524 -1.982210 2.375151 7 6 0 3.040368 -0.426385 2.019133 8 1 0 3.734863 -1.129544 1.584652 9 1 0 3.309753 -0.298597 3.103205 10 6 0 3.226999 0.881622 1.323841 11 1 0 3.844726 1.556860 1.973561 12 1 0 3.795165 0.737055 0.366650 13 6 0 1.954827 1.561780 1.033255 14 1 0 2.157383 2.590693 0.675001 15 1 0 1.047036 -0.193548 -0.891711 16 6 0 1.856096 -0.786622 -0.436163 17 6 0 1.734301 -2.003145 0.248340 18 1 0 0.787552 -2.544400 0.467259 19 6 0 3.015789 -2.784795 0.121726 20 8 0 3.428559 -3.832283 0.584902 21 8 0 3.909149 -2.031494 -0.668048 22 6 0 3.280988 -0.789800 -0.981871 23 8 0 3.960603 0.017560 -1.587349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097000 0.000000 3 C 2.193615 1.426302 0.000000 4 H 2.528493 2.192323 1.096951 0.000000 5 C 3.411235 2.414522 1.381284 2.164252 0.000000 6 H 4.296810 3.387174 2.117866 2.465916 1.075662 7 C 3.930364 2.851726 2.481507 3.464471 1.494860 8 H 4.894449 3.799105 3.347489 4.272328 2.125122 9 H 4.309583 3.333661 2.930850 3.776161 2.109574 10 C 3.488455 2.515720 2.925458 4.019195 2.530149 11 H 3.957576 3.135209 3.673217 4.720067 3.355390 12 H 4.258524 3.321870 3.733732 4.821562 3.191537 13 C 2.163144 1.375676 2.402739 3.398154 2.736914 14 H 2.533154 2.172308 3.428462 4.344868 3.842711 15 H 3.507542 2.882359 2.985992 3.623900 3.049826 16 C 3.942430 3.067185 2.879112 3.655024 2.443159 17 C 4.558810 3.632344 2.854667 3.415319 2.019742 18 H 4.714179 3.932391 2.905693 3.095443 2.346104 19 C 5.849658 4.834113 4.096631 4.729946 2.930560 20 O 6.835057 5.808673 4.905707 5.424243 3.637982 21 O 6.087972 5.070611 4.708440 5.530760 3.640111 22 C 5.069399 4.138366 4.121186 5.023747 3.394206 23 O 5.527376 4.682979 4.973653 5.941792 4.373378 6 7 8 9 10 6 H 0.000000 7 C 2.192918 0.000000 8 H 2.486891 1.079597 0.000000 9 H 2.551266 1.124326 1.782469 0.000000 10 C 3.487763 1.493032 2.090630 2.136797 0.000000 11 H 4.244301 2.140638 2.716631 2.237189 1.122350 12 H 4.065703 2.157316 2.229654 2.965962 1.122464 13 C 3.812549 2.470457 3.273498 3.095404 1.471556 14 H 4.918071 3.418935 4.141989 3.946154 2.118018 15 H 3.756500 3.535619 3.772648 4.592415 3.288905 16 C 3.071651 2.749682 2.780477 3.857255 2.785682 17 C 2.136090 2.706971 2.559522 3.679373 3.421509 18 H 2.125340 3.459694 3.455001 4.284081 4.292116 19 C 2.812524 3.027021 2.323161 3.893175 3.864234 20 O 3.194926 3.715892 2.897951 4.340841 4.775725 21 O 3.859124 3.248399 2.432806 4.193394 3.594328 22 C 3.966685 3.032490 2.628397 4.114603 2.848311 23 O 5.057336 3.748418 3.380591 4.746036 3.124069 11 12 13 14 15 11 H 0.000000 12 H 1.804633 0.000000 13 C 2.110905 2.124000 0.000000 14 H 2.366896 2.492667 1.108168 0.000000 15 H 4.370444 3.162547 2.758759 3.382226 0.000000 16 C 3.905551 2.593471 2.771990 3.568154 1.101743 17 C 4.483739 3.430721 3.656968 4.632967 2.246484 18 H 5.332504 4.452393 4.306228 5.318720 2.727753 19 C 4.792327 3.615362 4.566097 5.471641 3.408461 20 O 5.580719 4.589213 5.609708 6.548177 4.592649 21 O 4.456291 2.957779 4.430059 5.122215 3.408777 22 C 3.815651 2.100994 3.368882 3.928798 2.313911 23 O 3.881102 2.088817 3.643531 3.871801 3.002890 16 17 18 19 20 16 C 0.000000 17 C 1.401180 0.000000 18 H 2.246717 1.112303 0.000000 19 C 2.376725 1.506392 2.267647 0.000000 20 O 3.576487 2.515855 2.940646 1.217432 0.000000 21 O 2.412158 2.360197 3.361006 1.410425 2.245816 22 C 1.525820 2.319022 3.375770 2.295270 3.425384 23 O 2.529998 3.522701 4.566542 3.415671 4.452307 21 22 23 21 O 0.000000 22 C 1.426490 0.000000 23 O 2.246416 1.216680 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.751176 -0.160731 -1.055902 2 6 0 -2.795738 -0.190549 -0.517702 3 6 0 -2.048167 -1.403327 -0.449547 4 1 0 -2.403233 -2.298433 -0.974919 5 6 0 -0.860241 -1.409694 0.255246 6 1 0 -0.320258 -2.335719 0.344386 7 6 0 -0.662367 -0.422707 1.360374 8 1 0 0.390971 -0.279433 1.548739 9 1 0 -1.119666 -0.879203 2.280482 10 6 0 -1.270034 0.923710 1.143471 11 1 0 -1.793220 1.245023 2.082995 12 1 0 -0.470473 1.683832 0.936484 13 6 0 -2.248627 0.939496 0.044570 14 1 0 -2.785076 1.909151 0.039137 15 1 0 -0.461681 0.575478 -2.025472 16 6 0 0.163120 0.297361 -1.161693 17 6 0 0.735276 -0.953824 -0.896216 18 1 0 0.616710 -1.875829 -1.507008 19 6 0 1.982067 -0.774368 -0.070065 20 8 0 2.769541 -1.532107 0.466458 21 8 0 2.167858 0.607365 0.143461 22 6 0 1.065508 1.296519 -0.443707 23 8 0 1.029141 2.499762 -0.267083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3428766 0.7748530 0.6083796 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.4502100183 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.006013 0.003974 0.005807 Ang= -1.06 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) = -0.858217732480E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001752687 -0.001277383 -0.003427697 2 6 0.024916942 0.003009407 -0.018386923 3 6 0.009870855 -0.009319875 0.001244019 4 1 -0.001601488 -0.000339560 -0.002861732 5 6 -0.010766393 0.037376855 0.048819744 6 1 0.000036918 -0.019898397 0.016683597 7 6 -0.012258042 -0.000208944 0.020457436 8 1 0.022033397 -0.021940647 -0.006175897 9 1 0.000584300 -0.001627735 0.003600427 10 6 -0.003352010 0.006165797 -0.007140348 11 1 0.002093959 0.003074573 0.000592190 12 1 0.006134450 0.008954206 0.006965477 13 6 -0.018324184 0.023549069 0.030375689 14 1 -0.010141009 -0.002977867 -0.008993493 15 1 0.010541746 0.003501029 0.013140202 16 6 0.023268834 -0.053536242 -0.038826637 17 6 -0.017214308 0.007831931 -0.051686031 18 1 0.008923568 0.004884171 -0.001320857 19 6 0.000717586 0.020701760 0.002993394 20 8 -0.002140670 -0.001039488 -0.003735699 21 8 -0.011629505 0.007258017 0.000584821 22 6 -0.022850298 -0.011611805 0.006549506 23 8 0.002908039 -0.002528872 -0.009451189 ------------------------------------------------------------------- Cartesian Forces: Max 0.053536242 RMS 0.016777885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030758604 RMS 0.006263884 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 --- -0.02021 -0.01331 -0.00499 0.00226 0.00525 Eigenvalues --- 0.00786 0.00942 0.01010 0.01139 0.01344 Eigenvalues --- 0.01646 0.01744 0.01788 0.02127 0.02283 Eigenvalues --- 0.02503 0.02548 0.02849 0.03005 0.03043 Eigenvalues --- 0.03262 0.03376 0.03721 0.03808 0.04047 Eigenvalues --- 0.04234 0.04414 0.04934 0.06652 0.07571 Eigenvalues --- 0.08281 0.08585 0.08817 0.10732 0.11152 Eigenvalues --- 0.11468 0.12421 0.14150 0.14724 0.19323 Eigenvalues --- 0.22569 0.25773 0.28349 0.29129 0.30537 Eigenvalues --- 0.31398 0.32241 0.33135 0.33205 0.34304 Eigenvalues --- 0.34528 0.35272 0.36194 0.36573 0.37814 Eigenvalues --- 0.41132 0.42557 0.45866 0.48474 0.50398 Eigenvalues --- 0.63406 1.16803 1.180861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R9 D81 R15 1 0.52578 0.26134 0.25076 -0.19027 0.16606 D24 D20 A13 D25 D11 1 -0.16016 0.15813 0.15374 -0.15169 0.14803 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00136 0.00136 0.00594 -0.01331 2 R2 -0.02098 0.02098 0.01216 -0.02021 3 R3 0.02975 -0.02975 0.00139 -0.00499 4 R4 -0.00137 0.00137 -0.00238 0.00226 5 R5 0.03308 -0.03308 -0.00005 0.00525 6 R6 0.00264 -0.00264 -0.00363 0.00786 7 R7 0.01268 -0.01268 0.00565 0.00942 8 R8 -0.13128 0.13128 -0.00102 0.01010 9 R9 0.10004 -0.10004 0.00083 0.01139 10 R10 0.17126 -0.17126 0.00419 0.01344 11 R11 0.00135 -0.00135 0.00464 0.01646 12 R12 -0.00136 0.00136 -0.00593 0.01744 13 R13 -0.00126 0.00126 0.00127 0.01788 14 R14 0.30459 -0.30459 0.00156 0.02127 15 R15 0.38763 -0.38763 -0.00093 0.02283 16 R16 -0.00084 0.00084 0.00181 0.02503 17 R17 -0.00140 0.00140 0.00372 0.02548 18 R18 0.00977 -0.00977 0.00086 0.02849 19 R19 0.00371 -0.00371 0.00090 0.03005 20 R20 -0.42133 0.42133 -0.00426 0.03043 21 R21 0.00621 -0.00621 -0.00228 0.03262 22 R22 0.03831 -0.03831 -0.00023 0.03376 23 R23 0.00119 -0.00119 -0.00030 0.03721 24 R24 0.00461 -0.00461 0.00124 0.03808 25 R25 0.00092 -0.00092 0.00114 0.04047 26 R26 0.00068 -0.00068 -0.00237 0.04234 27 R27 -0.00228 0.00228 0.00465 0.04414 28 R28 -0.00334 0.00334 0.00843 0.04934 29 R29 0.00063 -0.00063 -0.00199 0.06652 30 A1 0.01542 -0.01542 -0.00657 0.07571 31 A2 -0.00445 0.00445 -0.00413 0.08281 32 A3 -0.01097 0.01097 -0.00091 0.08585 33 A4 0.01403 -0.01403 0.01464 0.08817 34 A5 -0.00771 0.00771 -0.00080 0.10732 35 A6 -0.00633 0.00633 0.00182 0.11152 36 A7 -0.01389 0.01389 0.00183 0.11468 37 A8 -0.02438 0.02438 -0.00321 0.12421 38 A9 -0.03293 0.03293 0.00297 0.14150 39 A10 -0.01000 0.01000 0.00373 0.14724 40 A11 0.11217 -0.11217 -0.00108 0.19323 41 A12 0.02997 -0.02997 -0.00672 0.22569 42 A13 -0.10879 0.10879 0.00175 0.25773 43 A14 -0.11441 0.11441 -0.00164 0.28349 44 A15 0.00139 -0.00139 0.00663 0.29129 45 A16 0.00033 -0.00033 -0.00789 0.30537 46 A17 -0.00776 0.00776 -0.01013 0.31398 47 A18 0.00125 -0.00125 0.00458 0.32241 48 A19 0.00175 -0.00175 0.00636 0.33135 49 A20 0.00358 -0.00358 0.00829 0.33205 50 A21 -0.07238 0.07238 0.01004 0.34304 51 A22 0.10662 -0.10662 -0.00149 0.34528 52 A23 -0.08011 0.08011 -0.00723 0.35272 53 A24 0.00350 -0.00350 -0.00209 0.36194 54 A25 -0.00134 0.00134 0.00201 0.36573 55 A26 -0.00370 0.00370 0.01791 0.37814 56 A27 0.00286 -0.00286 0.00522 0.41132 57 A28 -0.00476 0.00476 0.00724 0.42557 58 A29 0.00372 -0.00372 -0.00765 0.45866 59 A30 -0.02159 0.02159 -0.00540 0.48474 60 A31 -0.01358 0.01358 -0.00878 0.50398 61 A32 0.04770 -0.04770 -0.00662 0.63406 62 A33 -0.00909 0.00909 0.00180 1.16803 63 A34 0.10278 -0.10278 -0.00151 1.18086 64 A35 -0.05889 0.05889 0.000001000.00000 65 A36 0.08522 -0.08522 0.000001000.00000 66 A37 -0.02244 0.02244 0.000001000.00000 67 A38 0.04313 -0.04313 0.000001000.00000 68 A39 -0.03170 0.03170 0.000001000.00000 69 A40 -0.01281 0.01281 0.000001000.00000 70 A41 -0.00768 0.00768 0.000001000.00000 71 A42 0.06779 -0.06779 0.000001000.00000 72 A43 0.03102 -0.03102 0.000001000.00000 73 A44 0.00733 -0.00733 0.000001000.00000 74 A45 0.06449 -0.06449 0.000001000.00000 75 A46 -0.00453 0.00453 0.000001000.00000 76 A47 -0.02530 0.02530 0.000001000.00000 77 A48 -0.00542 0.00542 0.000001000.00000 78 A49 -0.01716 0.01716 0.000001000.00000 79 A50 -0.00181 0.00181 0.000001000.00000 80 A51 0.00290 -0.00290 0.000001000.00000 81 A52 -0.00117 0.00117 0.000001000.00000 82 A53 -0.05171 0.05171 0.000001000.00000 83 A54 0.00480 -0.00480 0.000001000.00000 84 A55 -0.01905 0.01905 0.000001000.00000 85 A56 0.02963 -0.02963 0.000001000.00000 86 A57 0.00513 -0.00513 0.000001000.00000 87 A58 -0.00187 0.00187 0.000001000.00000 88 A59 -0.00324 0.00324 0.000001000.00000 89 D1 -0.01644 0.01644 0.000001000.00000 90 D2 -0.01670 0.01670 0.000001000.00000 91 D3 -0.01640 0.01640 0.000001000.00000 92 D4 -0.01666 0.01666 0.000001000.00000 93 D5 -0.11781 0.11781 0.000001000.00000 94 D6 0.00432 -0.00432 0.000001000.00000 95 D7 0.04914 -0.04914 0.000001000.00000 96 D8 -0.11714 0.11714 0.000001000.00000 97 D9 0.00499 -0.00499 0.000001000.00000 98 D10 0.04981 -0.04981 0.000001000.00000 99 D11 -0.00133 0.00133 0.000001000.00000 100 D12 0.10643 -0.10643 0.000001000.00000 101 D13 0.11103 -0.11103 0.000001000.00000 102 D14 -0.00121 0.00121 0.000001000.00000 103 D15 0.10655 -0.10655 0.000001000.00000 104 D16 0.11115 -0.11115 0.000001000.00000 105 D17 0.02054 -0.02054 0.000001000.00000 106 D18 0.02804 -0.02804 0.000001000.00000 107 D19 -0.08798 0.08798 0.000001000.00000 108 D20 -0.08048 0.08048 0.000001000.00000 109 D21 -0.07011 0.07011 0.000001000.00000 110 D22 -0.07250 0.07250 0.000001000.00000 111 D23 -0.07241 0.07241 0.000001000.00000 112 D24 0.03608 -0.03608 0.000001000.00000 113 D25 0.03370 -0.03370 0.000001000.00000 114 D26 0.03378 -0.03378 0.000001000.00000 115 D27 -0.10271 0.10271 0.000001000.00000 116 D28 -0.10510 0.10510 0.000001000.00000 117 D29 -0.10501 0.10501 0.000001000.00000 118 D30 -0.02284 0.02284 0.000001000.00000 119 D31 -0.00083 0.00083 0.000001000.00000 120 D32 0.00067 -0.00067 0.000001000.00000 121 D33 0.00472 -0.00472 0.000001000.00000 122 D34 0.02672 -0.02672 0.000001000.00000 123 D35 0.02822 -0.02822 0.000001000.00000 124 D36 0.00456 -0.00456 0.000001000.00000 125 D37 0.02656 -0.02656 0.000001000.00000 126 D38 0.02807 -0.02807 0.000001000.00000 127 D39 0.00416 -0.00416 0.000001000.00000 128 D40 0.02643 -0.02643 0.000001000.00000 129 D41 -0.00906 0.00906 0.000001000.00000 130 D42 -0.00721 0.00721 0.000001000.00000 131 D43 -0.00143 0.00143 0.000001000.00000 132 D44 -0.05114 0.05114 0.000001000.00000 133 D45 -0.04637 0.04637 0.000001000.00000 134 D46 -0.04516 0.04516 0.000001000.00000 135 D47 -0.05340 0.05340 0.000001000.00000 136 D48 -0.04862 0.04862 0.000001000.00000 137 D49 -0.04741 0.04741 0.000001000.00000 138 D50 -0.04910 0.04910 0.000001000.00000 139 D51 -0.04433 0.04433 0.000001000.00000 140 D52 -0.04312 0.04312 0.000001000.00000 141 D53 -0.01240 0.01240 0.000001000.00000 142 D54 0.00025 -0.00025 0.000001000.00000 143 D55 0.00103 -0.00103 0.000001000.00000 144 D56 0.05908 -0.05908 0.000001000.00000 145 D57 0.05392 -0.05392 0.000001000.00000 146 D58 0.14239 -0.14239 0.000001000.00000 147 D59 0.03223 -0.03223 0.000001000.00000 148 D60 -0.00440 0.00440 0.000001000.00000 149 D61 0.14360 -0.14360 0.000001000.00000 150 D62 0.03344 -0.03344 0.000001000.00000 151 D63 -0.00320 0.00320 0.000001000.00000 152 D64 0.14083 -0.14083 0.000001000.00000 153 D65 0.03066 -0.03066 0.000001000.00000 154 D66 -0.00597 0.00597 0.000001000.00000 155 D67 0.01097 -0.01097 0.000001000.00000 156 D68 0.00604 -0.00604 0.000001000.00000 157 D69 -0.00410 0.00410 0.000001000.00000 158 D70 -0.05073 0.05073 0.000001000.00000 159 D71 -0.05567 0.05567 0.000001000.00000 160 D72 -0.06580 0.06580 0.000001000.00000 161 D73 0.01990 -0.01990 0.000001000.00000 162 D74 0.01496 -0.01496 0.000001000.00000 163 D75 0.00483 -0.00483 0.000001000.00000 164 D76 -0.00507 0.00507 0.000001000.00000 165 D77 0.08286 -0.08286 0.000001000.00000 166 D78 -0.03799 0.03799 0.000001000.00000 167 D79 -0.08635 0.08635 0.000001000.00000 168 D80 -0.08853 0.08853 0.000001000.00000 169 D81 0.00159 -0.00159 0.000001000.00000 170 D82 -0.11927 0.11927 0.000001000.00000 171 D83 0.03240 -0.03240 0.000001000.00000 172 D84 0.03022 -0.03022 0.000001000.00000 173 D85 0.12034 -0.12034 0.000001000.00000 174 D86 -0.00052 0.00052 0.000001000.00000 175 D87 -0.00683 0.00683 0.000001000.00000 176 D88 -0.00788 0.00788 0.000001000.00000 177 D89 0.14213 -0.14213 0.000001000.00000 178 D90 0.12054 -0.12054 0.000001000.00000 179 D91 0.11949 -0.11949 0.000001000.00000 180 D92 0.02412 -0.02412 0.000001000.00000 181 D93 0.00253 -0.00253 0.000001000.00000 182 D94 0.00149 -0.00149 0.000001000.00000 183 D95 -0.08153 0.08153 0.000001000.00000 184 D96 -0.08011 0.08011 0.000001000.00000 185 D97 -0.07261 0.07261 0.000001000.00000 186 D98 -0.07119 0.07119 0.000001000.00000 187 D99 -0.00292 0.00292 0.000001000.00000 188 D100 -0.00151 0.00151 0.000001000.00000 189 D101 -0.11653 0.11653 0.000001000.00000 190 D102 -0.11511 0.11511 0.000001000.00000 191 D103 0.03943 -0.03943 0.000001000.00000 192 D104 0.00327 -0.00327 0.000001000.00000 193 D105 0.04063 -0.04063 0.000001000.00000 194 D106 0.00447 -0.00447 0.000001000.00000 195 D107 -0.00401 0.00401 0.000001000.00000 196 D108 -0.00318 0.00318 0.000001000.00000 RFO step: Lambda0=2.267368438D-03 Lambda=-2.86098556D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.01830267 RMS(Int)= 0.00016384 Iteration 2 RMS(Cart)= 0.00015721 RMS(Int)= 0.00010310 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07303 0.00032 0.00000 0.00002 0.00002 2.07305 R2 2.69532 0.00576 0.00000 0.01317 0.01321 2.70853 R3 2.59965 -0.02347 0.00000 -0.00962 -0.00960 2.59005 R4 2.07294 0.00058 0.00000 0.00005 0.00005 2.07299 R5 2.61025 -0.01264 0.00000 -0.01633 -0.01629 2.59396 R6 2.03271 0.01323 0.00000 0.00766 0.00747 2.04018 R7 2.82488 -0.00118 0.00000 -0.00381 -0.00359 2.82128 R8 3.81676 0.02174 0.00000 0.12518 0.12514 3.94190 R9 4.03662 0.02057 0.00000 0.11060 0.11060 4.14723 R10 4.01631 0.00596 0.00000 0.08329 0.08338 4.09969 R11 2.04014 0.03076 0.00000 0.01360 0.01389 2.05403 R12 2.12467 0.00343 0.00000 0.00125 0.00125 2.12592 R13 2.82142 0.01636 0.00000 0.00692 0.00699 2.82841 R14 4.59734 0.00231 0.00000 0.15341 0.15363 4.75097 R15 4.96695 0.01433 0.00000 0.15618 0.15621 5.12316 R16 2.12093 0.00335 0.00000 0.00068 0.00068 2.12162 R17 2.12115 -0.00396 0.00000 -0.00077 -0.00078 2.12037 R18 2.78084 0.00397 0.00000 0.00452 0.00456 2.78540 R19 2.09413 -0.00171 0.00000 -0.00082 -0.00082 2.09331 R20 5.23830 0.02793 0.00000 0.03370 0.03354 5.27184 R21 2.08199 -0.01129 0.00000 -0.00125 -0.00125 2.08075 R22 2.64785 -0.02090 0.00000 -0.02041 -0.02058 2.62726 R23 2.88338 -0.01915 0.00000 -0.00361 -0.00371 2.87967 R24 2.10195 -0.01156 0.00000 -0.00742 -0.00752 2.09443 R25 2.84667 -0.01070 0.00000 -0.00594 -0.00612 2.84055 R26 2.30061 -0.00125 0.00000 -0.00039 -0.00039 2.30023 R27 2.66532 -0.01205 0.00000 0.00076 0.00067 2.66599 R28 2.69568 -0.01581 0.00000 -0.00712 -0.00724 2.68844 R29 2.29919 0.00465 0.00000 -0.00045 -0.00045 2.29875 A1 2.09792 -0.00341 0.00000 -0.00442 -0.00445 2.09347 A2 2.12302 -0.00270 0.00000 0.00244 0.00242 2.12543 A3 2.06065 0.00609 0.00000 0.00187 0.00193 2.06258 A4 2.09589 -0.00074 0.00000 -0.00425 -0.00431 2.09159 A5 2.07038 -0.00029 0.00000 -0.00170 -0.00163 2.06876 A6 2.11646 0.00088 0.00000 0.00569 0.00563 2.12209 A7 2.06915 0.00249 0.00000 0.01178 0.01179 2.08094 A8 2.08061 0.00198 0.00000 0.00570 0.00558 2.08619 A9 1.96866 -0.00630 0.00000 -0.00875 -0.00865 1.96000 A10 2.02717 -0.00094 0.00000 -0.00823 -0.00833 2.01884 A11 1.41516 -0.00159 0.00000 -0.00038 -0.00052 1.41465 A12 1.73947 0.00052 0.00000 -0.01068 -0.01065 1.72883 A13 1.20574 0.00092 0.00000 0.01397 0.01375 1.21950 A14 1.53363 -0.00285 0.00000 0.00103 0.00114 1.53477 A15 1.92385 -0.00231 0.00000 0.00932 0.00938 1.93322 A16 1.85781 0.00110 0.00000 -0.00660 -0.00678 1.85103 A17 2.01988 -0.00333 0.00000 -0.00437 -0.00434 2.01554 A18 1.88382 0.00334 0.00000 -0.00426 -0.00427 1.87955 A19 1.87840 0.00116 0.00000 0.00296 0.00298 1.88138 A20 1.89599 0.00054 0.00000 0.00263 0.00269 1.89868 A21 2.62979 -0.00274 0.00000 -0.03595 -0.03555 2.59423 A22 3.82872 0.00440 0.00000 0.01727 0.01703 3.84575 A23 1.76981 -0.00082 0.00000 -0.01797 -0.01808 1.75173 A24 1.90317 0.00165 0.00000 -0.00155 -0.00156 1.90161 A25 1.92577 0.00328 0.00000 0.00109 0.00107 1.92683 A26 1.97015 -0.00226 0.00000 0.00213 0.00217 1.97232 A27 1.86769 -0.00401 0.00000 -0.00096 -0.00094 1.86674 A28 1.88815 0.00349 0.00000 -0.00216 -0.00221 1.88593 A29 1.90576 -0.00225 0.00000 0.00121 0.00122 1.90697 A30 2.16625 -0.00003 0.00000 -0.00332 -0.00340 2.16285 A31 2.12262 0.00063 0.00000 -0.00371 -0.00379 2.11883 A32 1.54866 -0.00288 0.00000 0.00625 0.00632 1.55498 A33 1.91237 0.00084 0.00000 0.00911 0.00926 1.92162 A34 1.31180 0.00297 0.00000 0.00569 0.00568 1.31748 A35 2.24176 -0.00274 0.00000 -0.01779 -0.01784 2.22391 A36 1.35850 -0.00368 0.00000 -0.00251 -0.00244 1.35605 A37 2.07108 -0.00352 0.00000 0.00421 0.00414 2.07522 A38 1.72955 0.00445 0.00000 0.00263 0.00259 1.73215 A39 2.22122 -0.00173 0.00000 -0.00238 -0.00237 2.21885 A40 2.14006 -0.00113 0.00000 -0.00525 -0.00524 2.13482 A41 1.82770 0.00405 0.00000 0.00497 0.00494 1.83264 A42 1.55779 0.00643 0.00000 0.00078 0.00066 1.55845 A43 1.61257 -0.00419 0.00000 -0.01509 -0.01500 1.59757 A44 1.94771 -0.00068 0.00000 -0.00466 -0.00475 1.94296 A45 2.07823 0.00713 0.00000 -0.01278 -0.01254 2.06569 A46 1.73913 -0.00115 0.00000 0.00059 0.00038 1.73951 A47 2.20509 0.00196 0.00000 -0.00029 -0.00036 2.20474 A48 1.91293 -0.00352 0.00000 0.00188 0.00184 1.91478 A49 2.08074 0.00119 0.00000 0.00688 0.00682 2.08756 A50 2.35027 -0.00074 0.00000 0.00424 0.00430 2.35457 A51 1.88469 0.00152 0.00000 -0.00320 -0.00334 1.88135 A52 2.04634 -0.00055 0.00000 -0.00118 -0.00110 2.04524 A53 1.19624 -0.00116 0.00000 -0.01958 -0.01942 1.17681 A54 1.88512 -0.00338 0.00000 -0.00004 -0.00006 1.88506 A55 1.38197 0.00359 0.00000 -0.01284 -0.01274 1.36923 A56 2.06604 -0.00013 0.00000 0.00449 0.00451 2.07055 A57 1.91172 0.00141 0.00000 -0.00406 -0.00412 1.90760 A58 2.34372 0.00182 0.00000 0.00349 0.00352 2.34724 A59 2.02764 -0.00320 0.00000 0.00056 0.00060 2.02824 D1 0.05001 0.00216 0.00000 0.00382 0.00379 0.05381 D2 -3.12321 -0.00299 0.00000 -0.00551 -0.00552 -3.12873 D3 -3.03179 0.00263 0.00000 0.00566 0.00560 -3.02619 D4 0.07817 -0.00252 0.00000 -0.00367 -0.00371 0.07446 D5 2.75052 0.00288 0.00000 0.00659 0.00659 2.75711 D6 0.07753 -0.00123 0.00000 -0.00132 -0.00133 0.07620 D7 -2.29227 0.00447 0.00000 0.01899 0.01896 -2.27331 D8 -0.45177 0.00238 0.00000 0.00448 0.00450 -0.44727 D9 -3.12476 -0.00173 0.00000 -0.00344 -0.00342 -3.12818 D10 0.78863 0.00398 0.00000 0.01688 0.01687 0.80550 D11 3.09285 0.00888 0.00000 0.02300 0.02314 3.11599 D12 0.44817 0.00147 0.00000 0.00519 0.00518 0.45334 D13 -1.58226 0.00451 0.00000 0.02282 0.02274 -1.55952 D14 -0.08076 0.00364 0.00000 0.01336 0.01346 -0.06730 D15 -2.72545 -0.00377 0.00000 -0.00445 -0.00450 -2.72994 D16 1.52732 -0.00073 0.00000 0.01319 0.01306 1.54038 D17 1.94026 -0.00790 0.00000 -0.00967 -0.00966 1.93059 D18 1.51543 -0.00473 0.00000 0.00029 0.00016 1.51560 D19 -1.68331 0.00007 0.00000 0.01129 0.01125 -1.67206 D20 -2.10813 0.00324 0.00000 0.02125 0.02108 -2.08705 D21 -2.75571 0.00759 0.00000 -0.00961 -0.00968 -2.76538 D22 1.48887 0.00421 0.00000 -0.00567 -0.00560 1.48326 D23 -0.61949 0.00481 0.00000 -0.00141 -0.00136 -0.62085 D24 0.87118 -0.00058 0.00000 -0.03244 -0.03244 0.83874 D25 -1.16743 -0.00395 0.00000 -0.02850 -0.02837 -1.19580 D26 3.00740 -0.00335 0.00000 -0.02424 -0.02413 2.98327 D27 -0.60793 0.00107 0.00000 -0.02588 -0.02584 -0.63377 D28 -2.64654 -0.00231 0.00000 -0.02194 -0.02177 -2.66831 D29 1.52829 -0.00171 0.00000 -0.01767 -0.01753 1.51076 D30 1.06462 -0.00004 0.00000 -0.01065 -0.01059 1.05403 D31 -1.14050 -0.00222 0.00000 -0.01017 -0.01011 -1.15062 D32 2.99909 -0.00126 0.00000 -0.00893 -0.00897 2.99012 D33 3.11215 0.00178 0.00000 0.00163 0.00164 3.11379 D34 0.90703 -0.00039 0.00000 0.00211 0.00212 0.90914 D35 -1.23657 0.00057 0.00000 0.00336 0.00326 -1.23330 D36 -1.16041 0.00059 0.00000 -0.00580 -0.00587 -1.16628 D37 2.91765 -0.00158 0.00000 -0.00532 -0.00539 2.91226 D38 0.77406 -0.00062 0.00000 -0.00407 -0.00424 0.76982 D39 -0.03369 0.00190 0.00000 0.00210 0.00209 -0.03159 D40 2.04217 0.00024 0.00000 -0.00153 -0.00156 2.04061 D41 1.35281 -0.00766 0.00000 0.00448 0.00474 1.35755 D42 -2.90801 -0.00570 0.00000 -0.00080 -0.00077 -2.90878 D43 -0.86465 -0.00272 0.00000 0.00162 0.00171 -0.86294 D44 2.36017 -0.00076 0.00000 -0.00394 -0.00401 2.35616 D45 -1.87646 -0.00275 0.00000 -0.00540 -0.00547 -1.88193 D46 0.26117 -0.00485 0.00000 -0.00152 -0.00155 0.25962 D47 -1.76287 -0.00522 0.00000 0.00757 0.00762 -1.75525 D48 0.28368 -0.00721 0.00000 0.00611 0.00617 0.28986 D49 2.42131 -0.00931 0.00000 0.00999 0.01009 2.43140 D50 0.27255 -0.00038 0.00000 0.00552 0.00560 0.27815 D51 2.31910 -0.00237 0.00000 0.00406 0.00415 2.32325 D52 -1.82645 -0.00447 0.00000 0.00794 0.00807 -1.81839 D53 -0.61460 -0.00058 0.00000 -0.01335 -0.01341 -0.62801 D54 1.50714 -0.00159 0.00000 0.00059 0.00088 1.50802 D55 -2.63584 0.00292 0.00000 -0.00770 -0.00786 -2.64369 D56 -0.74323 -0.00046 0.00000 -0.00475 -0.00482 -0.74806 D57 1.60959 0.00367 0.00000 -0.00681 -0.00679 1.60280 D58 0.25742 0.00063 0.00000 -0.00186 -0.00187 0.25555 D59 2.97854 0.00431 0.00000 0.00266 0.00264 2.98118 D60 -1.10472 0.00208 0.00000 -0.01548 -0.01550 -1.12022 D61 -1.85017 -0.00241 0.00000 0.00022 0.00024 -1.84994 D62 0.87095 0.00127 0.00000 0.00474 0.00474 0.87570 D63 3.07087 -0.00096 0.00000 -0.01340 -0.01340 3.05747 D64 2.40620 0.00164 0.00000 0.00189 0.00192 2.40812 D65 -1.15586 0.00532 0.00000 0.00642 0.00642 -1.14943 D66 1.04407 0.00309 0.00000 -0.01172 -0.01172 1.03234 D67 1.21189 0.00067 0.00000 -0.00893 -0.00887 1.20301 D68 -0.98764 0.00503 0.00000 -0.00544 -0.00542 -0.99305 D69 -2.94908 -0.00138 0.00000 -0.01486 -0.01479 -2.96386 D70 -2.87409 0.00098 0.00000 -0.01583 -0.01578 -2.88988 D71 1.20957 0.00534 0.00000 -0.01235 -0.01233 1.19724 D72 -0.75187 -0.00107 0.00000 -0.02176 -0.02170 -0.77357 D73 -1.06904 0.00451 0.00000 0.00158 0.00153 -1.06751 D74 3.01462 0.00887 0.00000 0.00507 0.00499 3.01961 D75 1.05318 0.00246 0.00000 -0.00434 -0.00438 1.04880 D76 0.03415 -0.00534 0.00000 0.00525 0.00524 0.03939 D77 1.64724 -0.00578 0.00000 -0.01292 -0.01289 1.63434 D78 -1.93304 -0.00659 0.00000 0.00969 0.00983 -1.92321 D79 -1.65110 0.00386 0.00000 0.00682 0.00678 -1.64432 D80 -1.63434 0.00293 0.00000 0.00537 0.00538 -1.62896 D81 -0.03801 0.00343 0.00000 -0.01135 -0.01135 -0.04937 D82 2.66490 0.00261 0.00000 0.01125 0.01137 2.67626 D83 1.94114 0.00120 0.00000 0.01381 0.01376 1.95491 D84 1.95790 0.00028 0.00000 0.01237 0.01236 1.97026 D85 -2.72896 0.00077 0.00000 -0.00436 -0.00437 -2.73333 D86 -0.02605 -0.00005 0.00000 0.01825 0.01835 -0.00770 D87 2.20616 -0.00101 0.00000 0.00064 0.00054 2.20670 D88 -0.91925 -0.00314 0.00000 0.00126 0.00122 -0.91803 D89 2.58239 -0.00077 0.00000 -0.00581 -0.00570 2.57669 D90 -2.65770 -0.00268 0.00000 -0.00103 -0.00110 -2.65880 D91 0.50008 -0.00482 0.00000 -0.00042 -0.00042 0.49965 D92 -0.98332 0.00144 0.00000 -0.01164 -0.01151 -0.99483 D93 0.05977 -0.00047 0.00000 -0.00686 -0.00691 0.05286 D94 -3.06564 -0.00260 0.00000 -0.00625 -0.00623 -3.07187 D95 1.35833 -0.00063 0.00000 -0.02667 -0.02660 1.33173 D96 -1.71287 -0.00490 0.00000 -0.02397 -0.02381 -1.73668 D97 0.86145 -0.00104 0.00000 -0.01325 -0.01351 0.84793 D98 -2.20976 -0.00532 0.00000 -0.01054 -0.01072 -2.22048 D99 3.05558 0.00494 0.00000 -0.02685 -0.02697 3.02861 D100 -0.01562 0.00066 0.00000 -0.02415 -0.02418 -0.03980 D101 -0.48882 0.00453 0.00000 -0.00805 -0.00797 -0.49679 D102 2.72317 0.00026 0.00000 -0.00535 -0.00518 2.71799 D103 1.32175 0.00895 0.00000 0.02399 0.02361 1.34536 D104 0.05345 -0.00114 0.00000 0.01900 0.01899 0.07244 D105 -1.76354 0.00556 0.00000 0.02588 0.02556 -1.73798 D106 -3.03184 -0.00453 0.00000 0.02090 0.02094 -3.01090 D107 -0.07073 0.00117 0.00000 -0.00784 -0.00784 -0.07857 D108 3.05795 0.00291 0.00000 -0.00828 -0.00834 3.04962 Item Value Threshold Converged? Maximum Force 0.030759 0.000450 NO RMS Force 0.006264 0.000300 NO Maximum Displacement 0.094021 0.001800 NO RMS Displacement 0.018296 0.001200 NO Predicted change in Energy=-1.192979D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.079886 1.937951 1.643694 2 6 0 0.754947 1.227545 1.601205 3 6 0 0.578810 -0.112800 2.077422 4 1 0 -0.404890 -0.439661 2.436392 5 6 0 1.647189 -0.973027 2.024700 6 1 0 1.533937 -1.978055 2.402404 7 6 0 3.035508 -0.424601 2.051625 8 1 0 3.740304 -1.139196 1.634405 9 1 0 3.293563 -0.284147 3.137570 10 6 0 3.227597 0.877105 1.338279 11 1 0 3.843224 1.559150 1.983493 12 1 0 3.801322 0.720708 0.386765 13 6 0 1.957364 1.559910 1.033531 14 1 0 2.155608 2.583483 0.659272 15 1 0 1.045307 -0.204864 -0.900271 16 6 0 1.857347 -0.798787 -0.452800 17 6 0 1.739243 -2.010991 0.217657 18 1 0 0.795873 -2.547187 0.443341 19 6 0 3.022389 -2.784486 0.096363 20 8 0 3.449571 -3.820336 0.571939 21 8 0 3.903880 -2.033602 -0.709523 22 6 0 3.274107 -0.794787 -1.013971 23 8 0 3.947076 0.014407 -1.623935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097009 0.000000 3 C 2.197176 1.433294 0.000000 4 H 2.527259 2.195982 1.096978 0.000000 5 C 3.406134 2.412045 1.372663 2.159860 0.000000 6 H 4.302926 3.394792 2.120627 2.475250 1.079614 7 C 3.931125 2.851915 2.476540 3.461879 1.492959 8 H 4.905382 3.809845 3.353326 4.279621 2.135666 9 H 4.306918 3.330195 2.919445 3.767544 2.103232 10 C 3.486849 2.511162 2.922725 4.016801 2.528212 11 H 3.955976 3.129466 3.668875 4.716655 3.352043 12 H 4.257385 3.318456 3.733315 4.820751 3.192469 13 C 2.160000 1.370593 2.405843 3.398021 2.737590 14 H 2.526505 2.165099 3.430362 4.342085 3.843390 15 H 3.511335 2.897151 3.015419 3.645754 3.083471 16 C 3.954478 3.088728 2.916721 3.687020 2.492495 17 C 4.575691 3.656659 2.899734 3.462537 2.085964 18 H 4.724856 3.948534 2.939996 3.139387 2.388182 19 C 5.858307 4.847910 4.127176 4.766569 2.981785 20 O 6.838391 5.813904 4.924791 5.455457 3.669641 21 O 6.097643 5.088253 4.744748 5.568027 3.700466 22 C 5.077431 4.156336 4.157697 5.056296 3.451399 23 O 5.531170 4.697117 5.006140 5.969257 4.424595 6 7 8 9 10 6 H 0.000000 7 C 2.188831 0.000000 8 H 2.482249 1.086947 0.000000 9 H 2.550702 1.124988 1.786110 0.000000 10 C 3.486085 1.496730 2.101435 2.142500 0.000000 11 H 4.245010 2.142969 2.722779 2.243159 1.122712 12 H 4.060438 2.161009 2.240440 2.972285 1.122052 13 C 3.817107 2.477336 3.290152 3.100477 1.473970 14 H 4.922663 3.429496 4.161789 3.957297 2.126484 15 H 3.780294 3.566913 3.815831 4.622240 3.308195 16 C 3.106035 2.792887 2.831577 3.901067 2.809656 17 C 2.194619 2.749613 2.602200 3.731460 3.436873 18 H 2.169465 3.479642 3.474298 4.314936 4.294180 19 C 2.860707 3.064682 2.363886 3.946413 3.871914 20 O 3.227112 3.727188 2.898598 4.371663 4.764715 21 O 3.912007 3.311629 2.514104 4.270035 3.622578 22 C 4.012472 3.097070 2.711062 4.182873 2.886255 23 O 5.099465 3.812272 3.462706 4.815406 3.168061 11 12 13 14 15 11 H 0.000000 12 H 1.803963 0.000000 13 C 2.111611 2.126676 0.000000 14 H 2.377156 2.500514 1.107732 0.000000 15 H 4.388187 3.179428 2.772339 3.382280 0.000000 16 C 3.929262 2.606295 2.789737 3.572872 1.101083 17 C 4.504533 3.426798 3.669409 4.634390 2.234593 18 H 5.340452 4.440165 4.308786 5.312182 2.711824 19 C 4.806476 3.602423 4.570158 5.466559 3.399497 20 O 5.575511 4.558409 5.602392 6.533825 4.584706 21 O 4.490421 2.966241 4.443027 5.123234 3.398839 22 C 3.853531 2.129962 3.386838 3.932364 2.308351 23 O 3.925627 2.136122 3.661920 3.875892 2.998672 16 17 18 19 20 16 C 0.000000 17 C 1.390288 0.000000 18 H 2.233092 1.108326 0.000000 19 C 2.366834 1.503154 2.265851 0.000000 20 O 3.565813 2.514850 2.946109 1.217228 0.000000 21 O 2.403949 2.354958 3.354485 1.410782 2.245209 22 C 1.523856 2.313411 3.366944 2.292402 3.420504 23 O 2.529784 3.516849 4.556915 3.412957 4.446868 21 22 23 21 O 0.000000 22 C 1.422662 0.000000 23 O 2.243291 1.216445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.742301 -0.067236 -1.095032 2 6 0 -2.799286 -0.130088 -0.538074 3 6 0 -2.085525 -1.371536 -0.477395 4 1 0 -2.457924 -2.242829 -1.030142 5 6 0 -0.916509 -1.421286 0.240332 6 1 0 -0.382148 -2.356534 0.313394 7 6 0 -0.703368 -0.464923 1.366771 8 1 0 0.355885 -0.356714 1.585238 9 1 0 -1.192234 -0.930312 2.266783 10 6 0 -1.270970 0.905144 1.164418 11 1 0 -1.801329 1.222254 2.101777 12 1 0 -0.448144 1.647093 0.987019 13 6 0 -2.233681 0.971058 0.050224 14 1 0 -2.744442 1.954002 0.046065 15 1 0 -0.424975 0.616775 -2.020749 16 6 0 0.192978 0.316446 -1.160331 17 6 0 0.746763 -0.936191 -0.921327 18 1 0 0.613081 -1.842844 -1.544621 19 6 0 1.980917 -0.791810 -0.075460 20 8 0 2.742895 -1.567139 0.472168 21 8 0 2.191459 0.585087 0.148437 22 6 0 1.103201 1.296082 -0.429617 23 8 0 1.082822 2.496924 -0.236479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3325797 0.7658183 0.6036162 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 465.2314339357 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.008281 0.003130 0.007331 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.201429892332E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9996 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 1 -0.001793136 -0.001427662 -0.003345507 2 6 0.021664734 0.000513123 -0.016192226 3 6 0.007903480 -0.005752898 -0.000572144 4 1 -0.001650424 -0.000329975 -0.003101634 5 6 -0.008565215 0.033922623 0.050034742 6 1 -0.000413237 -0.017219875 0.011877454 7 6 -0.009592808 -0.000536281 0.015130488 8 1 0.017255358 -0.018849361 -0.005084232 9 1 0.000851967 -0.001286148 0.003002644 10 6 -0.003586364 0.004390330 -0.007210851 11 1 0.001833592 0.002785792 0.000401115 12 1 0.005565439 0.007198523 0.005489046 13 6 -0.015296763 0.024184019 0.030272428 14 1 -0.008926144 -0.003195617 -0.008733959 15 1 0.009805798 0.004909677 0.013258933 16 6 0.019684845 -0.049087172 -0.037355603 17 6 -0.016075964 0.002021712 -0.049965313 18 1 0.007730314 0.004546167 0.001768125 19 6 0.001432966 0.019082276 0.003776700 20 8 -0.002069148 -0.001430294 -0.003747305 21 8 -0.008779743 0.005849677 0.001227899 22 6 -0.019112621 -0.008655483 0.007391417 23 8 0.002133076 -0.001633154 -0.008322216 ------------------------------------------------------------------- Cartesian Forces: Max 0.050034742 RMS 0.015491639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025465855 RMS 0.005416268 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 --- -0.01529 -0.01106 -0.00250 0.00262 0.00530 Eigenvalues --- 0.00799 0.00940 0.01016 0.01142 0.01347 Eigenvalues --- 0.01638 0.01754 0.01795 0.02127 0.02283 Eigenvalues --- 0.02506 0.02550 0.02853 0.03003 0.03049 Eigenvalues --- 0.03263 0.03376 0.03718 0.03807 0.04046 Eigenvalues --- 0.04230 0.04409 0.04944 0.06650 0.07566 Eigenvalues --- 0.08281 0.08585 0.08791 0.10731 0.11150 Eigenvalues --- 0.11471 0.12430 0.14161 0.14725 0.19332 Eigenvalues --- 0.22553 0.25772 0.28344 0.29119 0.30533 Eigenvalues --- 0.31393 0.32257 0.33124 0.33200 0.34298 Eigenvalues --- 0.34524 0.35272 0.36199 0.36572 0.37799 Eigenvalues --- 0.41135 0.42553 0.45881 0.48488 0.50444 Eigenvalues --- 0.63405 1.16814 1.180881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R15 R14 R10 D61 1 0.42423 -0.38710 -0.30496 -0.17114 -0.14327 D89 D58 D64 R8 D85 1 -0.14318 -0.14224 -0.14060 0.13154 -0.12115 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00137 0.00137 0.00891 -0.01529 2 R2 -0.02074 0.02074 0.00880 -0.01106 3 R3 0.03035 -0.03035 0.00572 -0.00250 4 R4 -0.00137 0.00137 0.00303 0.00262 5 R5 0.03401 -0.03401 0.00019 0.00530 6 R6 0.00287 -0.00287 -0.00387 0.00799 7 R7 0.01287 -0.01287 0.00574 0.00940 8 R8 -0.13154 0.13154 -0.00185 0.01016 9 R9 0.09860 -0.09860 0.00036 0.01142 10 R10 0.17114 -0.17114 0.00435 0.01347 11 R11 0.00319 -0.00319 0.00486 0.01638 12 R12 -0.00137 0.00137 -0.00580 0.01754 13 R13 -0.00027 0.00027 0.00304 0.01795 14 R14 0.30496 -0.30496 0.00168 0.02127 15 R15 0.38710 -0.38710 0.00070 0.02283 16 R16 -0.00084 0.00084 0.00267 0.02506 17 R17 -0.00142 0.00142 0.00239 0.02550 18 R18 0.01096 -0.01096 0.00069 0.02853 19 R19 0.00370 -0.00370 0.00113 0.03003 20 R20 -0.42423 0.42423 -0.00420 0.03049 21 R21 0.00624 -0.00624 -0.00234 0.03263 22 R22 0.03735 -0.03735 0.00015 0.03376 23 R23 0.00042 -0.00042 -0.00017 0.03718 24 R24 0.00463 -0.00463 0.00112 0.03807 25 R25 0.00036 -0.00036 0.00091 0.04046 26 R26 0.00068 -0.00068 -0.00203 0.04230 27 R27 -0.00253 0.00253 0.00410 0.04409 28 R28 -0.00391 0.00391 -0.00752 0.04944 29 R29 0.00065 -0.00065 -0.00178 0.06650 30 A1 0.01544 -0.01544 -0.00564 0.07566 31 A2 -0.00465 0.00465 -0.00365 0.08281 32 A3 -0.01074 0.01074 -0.00059 0.08585 33 A4 0.01384 -0.01384 0.01220 0.08791 34 A5 -0.00713 0.00713 -0.00057 0.10731 35 A6 -0.00670 0.00670 0.00136 0.11150 36 A7 -0.01278 0.01278 0.00110 0.11471 37 A8 -0.02494 0.02494 -0.00232 0.12430 38 A9 -0.03271 0.03271 0.00265 0.14161 39 A10 -0.00816 0.00816 0.00343 0.14725 40 A11 0.11097 -0.11097 -0.00110 0.19332 41 A12 0.03041 -0.03041 -0.00604 0.22553 42 A13 -0.10825 0.10825 0.00167 0.25772 43 A14 -0.11348 0.11348 -0.00127 0.28344 44 A15 0.00117 -0.00117 0.00566 0.29119 45 A16 -0.00016 0.00016 -0.00640 0.30533 46 A17 -0.00804 0.00804 -0.00852 0.31393 47 A18 0.00120 -0.00120 0.00385 0.32257 48 A19 0.00230 -0.00230 0.00551 0.33124 49 A20 0.00410 -0.00410 0.00669 0.33200 50 A21 -0.07013 0.07013 0.00831 0.34298 51 A22 0.10580 -0.10580 -0.00138 0.34524 52 A23 -0.07999 0.07999 -0.00626 0.35272 53 A24 0.00319 -0.00319 -0.00159 0.36199 54 A25 -0.00159 0.00159 0.00177 0.36572 55 A26 -0.00275 0.00275 0.01454 0.37799 56 A27 0.00305 -0.00305 0.00479 0.41135 57 A28 -0.00481 0.00481 0.00630 0.42553 58 A29 0.00316 -0.00316 -0.00666 0.45881 59 A30 -0.02241 0.02241 -0.00374 0.48488 60 A31 -0.01392 0.01392 -0.00732 0.50444 61 A32 0.04787 -0.04787 -0.00567 0.63405 62 A33 -0.00730 0.00730 0.00164 1.16814 63 A34 0.10364 -0.10364 -0.00116 1.18088 64 A35 -0.05960 0.05960 0.000001000.00000 65 A36 0.08657 -0.08657 0.000001000.00000 66 A37 -0.02314 0.02314 0.000001000.00000 67 A38 0.04313 -0.04313 0.000001000.00000 68 A39 -0.03281 0.03281 0.000001000.00000 69 A40 -0.01290 0.01290 0.000001000.00000 70 A41 -0.00740 0.00740 0.000001000.00000 71 A42 0.06739 -0.06739 0.000001000.00000 72 A43 0.03170 -0.03170 0.000001000.00000 73 A44 0.00670 -0.00670 0.000001000.00000 74 A45 0.06473 -0.06473 0.000001000.00000 75 A46 -0.00484 0.00484 0.000001000.00000 76 A47 -0.02392 0.02392 0.000001000.00000 77 A48 -0.00529 0.00529 0.000001000.00000 78 A49 -0.01624 0.01624 0.000001000.00000 79 A50 -0.00155 0.00155 0.000001000.00000 80 A51 0.00250 -0.00250 0.000001000.00000 81 A52 -0.00099 0.00099 0.000001000.00000 82 A53 -0.05090 0.05090 0.000001000.00000 83 A54 0.00513 -0.00513 0.000001000.00000 84 A55 -0.01916 0.01916 0.000001000.00000 85 A56 0.03056 -0.03056 0.000001000.00000 86 A57 0.00479 -0.00479 0.000001000.00000 87 A58 -0.00172 0.00172 0.000001000.00000 88 A59 -0.00306 0.00306 0.000001000.00000 89 D1 -0.01623 0.01623 0.000001000.00000 90 D2 -0.01598 0.01598 0.000001000.00000 91 D3 -0.01698 0.01698 0.000001000.00000 92 D4 -0.01673 0.01673 0.000001000.00000 93 D5 -0.11804 0.11804 0.000001000.00000 94 D6 0.00306 -0.00306 0.000001000.00000 95 D7 0.04875 -0.04875 0.000001000.00000 96 D8 -0.11653 0.11653 0.000001000.00000 97 D9 0.00457 -0.00457 0.000001000.00000 98 D10 0.05026 -0.05026 0.000001000.00000 99 D11 -0.00110 0.00110 0.000001000.00000 100 D12 0.10688 -0.10688 0.000001000.00000 101 D13 0.11045 -0.11045 0.000001000.00000 102 D14 -0.00034 0.00034 0.000001000.00000 103 D15 0.10763 -0.10763 0.000001000.00000 104 D16 0.11120 -0.11120 0.000001000.00000 105 D17 0.02173 -0.02173 0.000001000.00000 106 D18 0.02851 -0.02851 0.000001000.00000 107 D19 -0.08664 0.08664 0.000001000.00000 108 D20 -0.07986 0.07986 0.000001000.00000 109 D21 -0.07008 0.07008 0.000001000.00000 110 D22 -0.07201 0.07201 0.000001000.00000 111 D23 -0.07215 0.07215 0.000001000.00000 112 D24 0.03521 -0.03521 0.000001000.00000 113 D25 0.03327 -0.03327 0.000001000.00000 114 D26 0.03314 -0.03314 0.000001000.00000 115 D27 -0.10184 0.10184 0.000001000.00000 116 D28 -0.10377 0.10377 0.000001000.00000 117 D29 -0.10391 0.10391 0.000001000.00000 118 D30 -0.02246 0.02246 0.000001000.00000 119 D31 -0.00029 0.00029 0.000001000.00000 120 D32 0.00058 -0.00058 0.000001000.00000 121 D33 0.00468 -0.00468 0.000001000.00000 122 D34 0.02684 -0.02684 0.000001000.00000 123 D35 0.02771 -0.02771 0.000001000.00000 124 D36 0.00475 -0.00475 0.000001000.00000 125 D37 0.02691 -0.02691 0.000001000.00000 126 D38 0.02779 -0.02779 0.000001000.00000 127 D39 0.00418 -0.00418 0.000001000.00000 128 D40 0.02593 -0.02593 0.000001000.00000 129 D41 -0.00856 0.00856 0.000001000.00000 130 D42 -0.00744 0.00744 0.000001000.00000 131 D43 -0.00079 0.00079 0.000001000.00000 132 D44 -0.05129 0.05129 0.000001000.00000 133 D45 -0.04661 0.04661 0.000001000.00000 134 D46 -0.04565 0.04565 0.000001000.00000 135 D47 -0.05367 0.05367 0.000001000.00000 136 D48 -0.04899 0.04899 0.000001000.00000 137 D49 -0.04803 0.04803 0.000001000.00000 138 D50 -0.04884 0.04884 0.000001000.00000 139 D51 -0.04416 0.04416 0.000001000.00000 140 D52 -0.04320 0.04320 0.000001000.00000 141 D53 -0.01157 0.01157 0.000001000.00000 142 D54 0.00155 -0.00155 0.000001000.00000 143 D55 0.00037 -0.00037 0.000001000.00000 144 D56 0.05892 -0.05892 0.000001000.00000 145 D57 0.05380 -0.05380 0.000001000.00000 146 D58 0.14224 -0.14224 0.000001000.00000 147 D59 0.03188 -0.03188 0.000001000.00000 148 D60 -0.00374 0.00374 0.000001000.00000 149 D61 0.14327 -0.14327 0.000001000.00000 150 D62 0.03291 -0.03291 0.000001000.00000 151 D63 -0.00271 0.00271 0.000001000.00000 152 D64 0.14060 -0.14060 0.000001000.00000 153 D65 0.03024 -0.03024 0.000001000.00000 154 D66 -0.00538 0.00538 0.000001000.00000 155 D67 0.01061 -0.01061 0.000001000.00000 156 D68 0.00601 -0.00601 0.000001000.00000 157 D69 -0.00433 0.00433 0.000001000.00000 158 D70 -0.04990 0.04990 0.000001000.00000 159 D71 -0.05449 0.05449 0.000001000.00000 160 D72 -0.06484 0.06484 0.000001000.00000 161 D73 0.02008 -0.02008 0.000001000.00000 162 D74 0.01549 -0.01549 0.000001000.00000 163 D75 0.00514 -0.00514 0.000001000.00000 164 D76 -0.00485 0.00485 0.000001000.00000 165 D77 0.08389 -0.08389 0.000001000.00000 166 D78 -0.03709 0.03709 0.000001000.00000 167 D79 -0.08668 0.08668 0.000001000.00000 168 D80 -0.08880 0.08880 0.000001000.00000 169 D81 0.00206 -0.00206 0.000001000.00000 170 D82 -0.11892 0.11892 0.000001000.00000 171 D83 0.03241 -0.03241 0.000001000.00000 172 D84 0.03029 -0.03029 0.000001000.00000 173 D85 0.12115 -0.12115 0.000001000.00000 174 D86 0.00017 -0.00017 0.000001000.00000 175 D87 -0.00803 0.00803 0.000001000.00000 176 D88 -0.00908 0.00908 0.000001000.00000 177 D89 0.14318 -0.14318 0.000001000.00000 178 D90 0.12022 -0.12022 0.000001000.00000 179 D91 0.11918 -0.11918 0.000001000.00000 180 D92 0.02465 -0.02465 0.000001000.00000 181 D93 0.00169 -0.00169 0.000001000.00000 182 D94 0.00065 -0.00065 0.000001000.00000 183 D95 -0.08048 0.08048 0.000001000.00000 184 D96 -0.07976 0.07976 0.000001000.00000 185 D97 -0.07236 0.07236 0.000001000.00000 186 D98 -0.07165 0.07165 0.000001000.00000 187 D99 -0.00260 0.00260 0.000001000.00000 188 D100 -0.00188 0.00188 0.000001000.00000 189 D101 -0.11658 0.11658 0.000001000.00000 190 D102 -0.11586 0.11586 0.000001000.00000 191 D103 0.03791 -0.03791 0.000001000.00000 192 D104 0.00325 -0.00325 0.000001000.00000 193 D105 0.03854 -0.03854 0.000001000.00000 194 D106 0.00388 -0.00388 0.000001000.00000 195 D107 -0.00339 0.00339 0.000001000.00000 196 D108 -0.00256 0.00256 0.000001000.00000 RFO step: Lambda0=4.092923158D-03 Lambda=-2.05872457D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.02232725 RMS(Int)= 0.00025170 Iteration 2 RMS(Cart)= 0.00026516 RMS(Int)= 0.00012770 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07305 0.00031 0.00000 -0.00008 -0.00008 2.07297 R2 2.70853 0.00398 0.00000 0.01397 0.01410 2.72264 R3 2.59005 -0.02022 0.00000 -0.01103 -0.01099 2.57905 R4 2.07299 0.00056 0.00000 -0.00018 -0.00018 2.07281 R5 2.59396 -0.00954 0.00000 -0.01797 -0.01788 2.57607 R6 2.04018 0.01139 0.00000 0.00577 0.00557 2.04574 R7 2.82128 -0.00098 0.00000 -0.00435 -0.00419 2.81710 R8 3.94190 0.02052 0.00000 0.14798 0.14799 4.08989 R9 4.14723 0.01814 0.00000 0.12016 0.12019 4.26742 R10 4.09969 0.00500 0.00000 0.07417 0.07428 4.17397 R11 2.05403 0.02547 0.00000 0.01239 0.01264 2.06668 R12 2.12592 0.00293 0.00000 0.00073 0.00073 2.12665 R13 2.82841 0.01402 0.00000 0.00664 0.00675 2.83516 R14 4.75097 0.00205 0.00000 0.14408 0.14428 4.89525 R15 5.12316 0.01186 0.00000 0.14069 0.14068 5.26385 R16 2.12162 0.00293 0.00000 0.00038 0.00038 2.12200 R17 2.12037 -0.00279 0.00000 -0.00006 -0.00007 2.12030 R18 2.78540 0.00348 0.00000 0.00515 0.00519 2.79059 R19 2.09331 -0.00160 0.00000 -0.00061 -0.00061 2.09270 R20 5.27184 0.02503 0.00000 -0.01137 -0.01166 5.26018 R21 2.08075 -0.00997 0.00000 -0.00066 -0.00066 2.08008 R22 2.62726 -0.01732 0.00000 -0.02172 -0.02195 2.60532 R23 2.87967 -0.01700 0.00000 0.00088 0.00082 2.88049 R24 2.09443 -0.00956 0.00000 -0.00659 -0.00667 2.08777 R25 2.84055 -0.00884 0.00000 -0.00551 -0.00563 2.83492 R26 2.30023 -0.00097 0.00000 -0.00045 -0.00045 2.29978 R27 2.66599 -0.00998 0.00000 0.00112 0.00106 2.66705 R28 2.68844 -0.01271 0.00000 -0.00567 -0.00577 2.68268 R29 2.29875 0.00427 0.00000 -0.00084 -0.00084 2.29791 A1 2.09347 -0.00332 0.00000 -0.00413 -0.00419 2.08928 A2 2.12543 -0.00236 0.00000 0.00301 0.00295 2.12838 A3 2.06258 0.00566 0.00000 0.00077 0.00088 2.06345 A4 2.09159 -0.00087 0.00000 -0.00380 -0.00390 2.08768 A5 2.06876 -0.00024 0.00000 -0.00318 -0.00304 2.06571 A6 2.12209 0.00095 0.00000 0.00654 0.00643 2.12852 A7 2.08094 0.00253 0.00000 0.01212 0.01203 2.09298 A8 2.08619 0.00163 0.00000 0.00698 0.00666 2.09284 A9 1.96000 -0.00551 0.00000 -0.01230 -0.01210 1.94791 A10 2.01884 -0.00077 0.00000 -0.00410 -0.00429 2.01455 A11 1.41465 -0.00194 0.00000 -0.00582 -0.00599 1.40865 A12 1.72883 0.00013 0.00000 -0.01434 -0.01429 1.71454 A13 1.21950 0.00144 0.00000 0.02087 0.02064 1.24014 A14 1.53477 -0.00167 0.00000 0.00952 0.00960 1.54437 A15 1.93322 -0.00173 0.00000 0.00575 0.00570 1.93893 A16 1.85103 0.00084 0.00000 -0.00468 -0.00483 1.84620 A17 2.01554 -0.00280 0.00000 -0.00355 -0.00350 2.01204 A18 1.87955 0.00276 0.00000 -0.00281 -0.00281 1.87674 A19 1.88138 0.00093 0.00000 0.00168 0.00179 1.88316 A20 1.89868 0.00042 0.00000 0.00346 0.00350 1.90218 A21 2.59423 -0.00222 0.00000 -0.02323 -0.02285 2.57138 A22 3.84575 0.00308 0.00000 0.01091 0.01099 3.85675 A23 1.75173 -0.00056 0.00000 -0.00988 -0.00996 1.74177 A24 1.90161 0.00137 0.00000 -0.00056 -0.00058 1.90104 A25 1.92683 0.00258 0.00000 -0.00208 -0.00209 1.92475 A26 1.97232 -0.00179 0.00000 0.00194 0.00197 1.97429 A27 1.86674 -0.00339 0.00000 0.00055 0.00058 1.86732 A28 1.88593 0.00281 0.00000 -0.00441 -0.00444 1.88150 A29 1.90697 -0.00168 0.00000 0.00441 0.00440 1.91137 A30 2.16285 -0.00002 0.00000 -0.00642 -0.00680 2.15605 A31 2.11883 0.00069 0.00000 -0.00385 -0.00400 2.11483 A32 1.55498 -0.00265 0.00000 0.01296 0.01319 1.56817 A33 1.92162 0.00098 0.00000 0.00844 0.00895 1.93057 A34 1.31748 0.00215 0.00000 0.02076 0.02084 1.33832 A35 2.22391 -0.00281 0.00000 -0.03216 -0.03237 2.19154 A36 1.35605 -0.00376 0.00000 -0.00127 -0.00111 1.35494 A37 2.07522 -0.00280 0.00000 0.01328 0.01306 2.08828 A38 1.73215 0.00323 0.00000 -0.00105 -0.00111 1.73103 A39 2.21885 -0.00120 0.00000 -0.00186 -0.00192 2.21693 A40 2.13482 -0.00104 0.00000 -0.00758 -0.00760 2.12722 A41 1.83264 0.00370 0.00000 0.00331 0.00332 1.83595 A42 1.55845 0.00507 0.00000 -0.00345 -0.00361 1.55484 A43 1.59757 -0.00404 0.00000 -0.02278 -0.02268 1.57489 A44 1.94296 -0.00087 0.00000 -0.00289 -0.00289 1.94007 A45 2.06569 0.00559 0.00000 -0.01853 -0.01829 2.04739 A46 1.73951 -0.00105 0.00000 0.00474 0.00456 1.74406 A47 2.20474 0.00194 0.00000 0.00215 0.00190 2.20664 A48 1.91478 -0.00308 0.00000 0.00329 0.00324 1.91802 A49 2.08756 0.00135 0.00000 0.00727 0.00707 2.09463 A50 2.35457 -0.00050 0.00000 0.00373 0.00375 2.35832 A51 1.88135 0.00117 0.00000 -0.00258 -0.00264 1.87871 A52 2.04524 -0.00047 0.00000 -0.00124 -0.00121 2.04403 A53 1.17681 -0.00097 0.00000 -0.01528 -0.01516 1.16165 A54 1.88506 -0.00293 0.00000 -0.00108 -0.00112 1.88395 A55 1.36923 0.00308 0.00000 -0.01422 -0.01417 1.35506 A56 2.07055 -0.00014 0.00000 0.00874 0.00870 2.07925 A57 1.90760 0.00120 0.00000 -0.00351 -0.00357 1.90402 A58 2.34724 0.00141 0.00000 0.00227 0.00233 2.34957 A59 2.02824 -0.00259 0.00000 0.00129 0.00128 2.02952 D1 0.05381 0.00188 0.00000 0.00213 0.00212 0.05593 D2 -3.12873 -0.00268 0.00000 -0.00989 -0.00985 -3.13857 D3 -3.02619 0.00240 0.00000 0.00830 0.00826 -3.01792 D4 0.07446 -0.00216 0.00000 -0.00371 -0.00371 0.07076 D5 2.75711 0.00337 0.00000 -0.00811 -0.00803 2.74908 D6 0.07620 -0.00138 0.00000 -0.00519 -0.00524 0.07096 D7 -2.27331 0.00413 0.00000 0.02817 0.02816 -2.24515 D8 -0.44727 0.00281 0.00000 -0.01467 -0.01458 -0.46185 D9 -3.12818 -0.00194 0.00000 -0.01175 -0.01179 -3.13997 D10 0.80550 0.00357 0.00000 0.02161 0.02161 0.82711 D11 3.11599 0.00813 0.00000 0.04397 0.04417 -3.12303 D12 0.45334 0.00051 0.00000 0.01048 0.01044 0.46379 D13 -1.55952 0.00368 0.00000 0.03499 0.03487 -1.52465 D14 -0.06730 0.00344 0.00000 0.03148 0.03164 -0.03566 D15 -2.72994 -0.00418 0.00000 -0.00202 -0.00208 -2.73202 D16 1.54038 -0.00101 0.00000 0.02250 0.02235 1.56273 D17 1.93059 -0.00725 0.00000 -0.01673 -0.01674 1.91385 D18 1.51560 -0.00459 0.00000 -0.00583 -0.00593 1.50967 D19 -1.67206 0.00068 0.00000 0.01826 0.01821 -1.65385 D20 -2.08705 0.00334 0.00000 0.02916 0.02902 -2.05804 D21 -2.76538 0.00719 0.00000 0.00229 0.00221 -2.76317 D22 1.48326 0.00433 0.00000 0.00534 0.00539 1.48865 D23 -0.62085 0.00491 0.00000 0.00652 0.00658 -0.61427 D24 0.83874 -0.00102 0.00000 -0.03424 -0.03424 0.80450 D25 -1.19580 -0.00388 0.00000 -0.03119 -0.03106 -1.22687 D26 2.98327 -0.00330 0.00000 -0.03001 -0.02987 2.95340 D27 -0.63377 0.00117 0.00000 -0.02058 -0.02049 -0.65426 D28 -2.66831 -0.00169 0.00000 -0.01753 -0.01732 -2.68563 D29 1.51076 -0.00111 0.00000 -0.01635 -0.01613 1.49464 D30 1.05403 -0.00029 0.00000 -0.01328 -0.01319 1.04084 D31 -1.15062 -0.00234 0.00000 -0.01525 -0.01520 -1.16582 D32 2.99012 -0.00165 0.00000 -0.01153 -0.01156 2.97857 D33 3.11379 0.00149 0.00000 -0.00287 -0.00285 3.11093 D34 0.90914 -0.00056 0.00000 -0.00484 -0.00487 0.90427 D35 -1.23330 0.00013 0.00000 -0.00113 -0.00122 -1.23452 D36 -1.16628 0.00050 0.00000 -0.00621 -0.00626 -1.17253 D37 2.91226 -0.00155 0.00000 -0.00819 -0.00827 2.90399 D38 0.76982 -0.00086 0.00000 -0.00447 -0.00462 0.76520 D39 -0.03159 0.00160 0.00000 -0.00295 -0.00291 -0.03450 D40 2.04061 -0.00022 0.00000 -0.00459 -0.00463 2.03598 D41 1.35755 -0.00606 0.00000 0.00903 0.00922 1.36676 D42 -2.90878 -0.00440 0.00000 0.00490 0.00487 -2.90391 D43 -0.86294 -0.00197 0.00000 0.00837 0.00843 -0.85451 D44 2.35616 -0.00079 0.00000 -0.03052 -0.03057 2.32559 D45 -1.88193 -0.00259 0.00000 -0.03139 -0.03141 -1.91334 D46 0.25962 -0.00413 0.00000 -0.02581 -0.02583 0.23379 D47 -1.75525 -0.00432 0.00000 -0.02414 -0.02414 -1.77938 D48 0.28986 -0.00613 0.00000 -0.02501 -0.02498 0.26488 D49 2.43140 -0.00767 0.00000 -0.01943 -0.01940 2.41200 D50 0.27815 -0.00034 0.00000 -0.02472 -0.02463 0.25352 D51 2.32325 -0.00215 0.00000 -0.02558 -0.02548 2.29777 D52 -1.81839 -0.00369 0.00000 -0.02001 -0.01990 -1.83829 D53 -0.62801 -0.00054 0.00000 -0.00947 -0.00959 -0.63760 D54 1.50802 -0.00104 0.00000 0.01044 0.01074 1.51876 D55 -2.64369 0.00231 0.00000 -0.00481 -0.00494 -2.64864 D56 -0.74806 -0.00107 0.00000 -0.01167 -0.01179 -0.75984 D57 1.60280 0.00228 0.00000 -0.01486 -0.01494 1.58787 D58 0.25555 -0.00021 0.00000 0.02911 0.02907 0.28462 D59 2.98118 0.00405 0.00000 0.02411 0.02402 3.00521 D60 -1.12022 0.00156 0.00000 -0.00518 -0.00513 -1.12535 D61 -1.84994 -0.00273 0.00000 0.03162 0.03160 -1.81834 D62 0.87570 0.00152 0.00000 0.02662 0.02655 0.90225 D63 3.05747 -0.00096 0.00000 -0.00267 -0.00260 3.05488 D64 2.40812 0.00064 0.00000 0.03103 0.03102 2.43914 D65 -1.14943 0.00489 0.00000 0.02603 0.02597 -1.12346 D66 1.03234 0.00241 0.00000 -0.00326 -0.00318 1.02916 D67 1.20301 0.00058 0.00000 -0.00632 -0.00629 1.19672 D68 -0.99305 0.00428 0.00000 -0.00524 -0.00524 -0.99829 D69 -2.96386 -0.00122 0.00000 -0.01400 -0.01397 -2.97784 D70 -2.88988 0.00098 0.00000 -0.02159 -0.02135 -2.91123 D71 1.19724 0.00469 0.00000 -0.02051 -0.02030 1.17694 D72 -0.77357 -0.00081 0.00000 -0.02927 -0.02903 -0.80260 D73 -1.06751 0.00397 0.00000 0.00635 0.00617 -1.06134 D74 3.01961 0.00768 0.00000 0.00743 0.00722 3.02683 D75 1.04880 0.00218 0.00000 -0.00133 -0.00151 1.04729 D76 0.03939 -0.00451 0.00000 0.00557 0.00560 0.04500 D77 1.63434 -0.00579 0.00000 -0.02523 -0.02524 1.60910 D78 -1.92321 -0.00511 0.00000 0.00954 0.00965 -1.91356 D79 -1.64432 0.00386 0.00000 -0.00240 -0.00238 -1.64669 D80 -1.62896 0.00310 0.00000 -0.00139 -0.00141 -1.63037 D81 -0.04937 0.00258 0.00000 -0.03320 -0.03322 -0.08259 D82 2.67626 0.00327 0.00000 0.00157 0.00167 2.67794 D83 1.95491 0.00067 0.00000 0.01293 0.01293 1.96784 D84 1.97026 -0.00010 0.00000 0.01395 0.01390 1.98416 D85 -2.73333 -0.00061 0.00000 -0.01787 -0.01791 -2.75124 D86 -0.00770 0.00007 0.00000 0.01690 0.01698 0.00928 D87 2.20670 -0.00074 0.00000 0.00642 0.00617 2.21286 D88 -0.91803 -0.00244 0.00000 0.00278 0.00262 -0.91541 D89 2.57669 -0.00164 0.00000 -0.00098 -0.00097 2.57572 D90 -2.65880 -0.00328 0.00000 0.00375 0.00367 -2.65513 D91 0.49965 -0.00498 0.00000 0.00012 0.00012 0.49978 D92 -0.99483 0.00122 0.00000 -0.01370 -0.01363 -1.00847 D93 0.05286 -0.00041 0.00000 -0.00897 -0.00899 0.04387 D94 -3.07187 -0.00212 0.00000 -0.01260 -0.01254 -3.08441 D95 1.33173 -0.00017 0.00000 -0.01766 -0.01756 1.31417 D96 -1.73668 -0.00376 0.00000 -0.01588 -0.01572 -1.75240 D97 0.84793 -0.00052 0.00000 -0.00407 -0.00433 0.84361 D98 -2.22048 -0.00411 0.00000 -0.00230 -0.00249 -2.22297 D99 3.02861 0.00395 0.00000 -0.02136 -0.02148 3.00713 D100 -0.03980 0.00036 0.00000 -0.01959 -0.01964 -0.05944 D101 -0.49679 0.00484 0.00000 0.00940 0.00948 -0.48731 D102 2.71799 0.00125 0.00000 0.01117 0.01132 2.72931 D103 1.34536 0.00758 0.00000 0.01607 0.01575 1.36111 D104 0.07244 -0.00077 0.00000 0.01316 0.01314 0.08557 D105 -1.73798 0.00473 0.00000 0.01722 0.01695 -1.72103 D106 -3.01090 -0.00361 0.00000 0.01431 0.01434 -2.99657 D107 -0.07857 0.00085 0.00000 -0.00287 -0.00288 -0.08145 D108 3.04962 0.00224 0.00000 0.00004 -0.00004 3.04957 Item Value Threshold Converged? Maximum Force 0.025466 0.000450 NO RMS Force 0.005416 0.000300 NO Maximum Displacement 0.092722 0.001800 NO RMS Displacement 0.022334 0.001200 NO Predicted change in Energy=-1.077297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.074654 1.940480 1.615606 2 6 0 0.762307 1.231710 1.593681 3 6 0 0.581669 -0.102502 2.106545 4 1 0 -0.405998 -0.415783 2.466441 5 6 0 1.641120 -0.959517 2.069061 6 1 0 1.528659 -1.973271 2.431816 7 6 0 3.031985 -0.423392 2.088512 8 1 0 3.739669 -1.150151 1.679796 9 1 0 3.287633 -0.275067 3.174382 10 6 0 3.229304 0.872747 1.359131 11 1 0 3.823672 1.569433 2.008971 12 1 0 3.827285 0.705928 0.424514 13 6 0 1.959634 1.545681 1.018841 14 1 0 2.151635 2.556875 0.610206 15 1 0 1.041115 -0.213838 -0.906720 16 6 0 1.856044 -0.807282 -0.464760 17 6 0 1.743337 -2.018394 0.184275 18 1 0 0.804572 -2.548396 0.425926 19 6 0 3.027498 -2.784300 0.062449 20 8 0 3.466266 -3.813816 0.540620 21 8 0 3.899779 -2.030141 -0.751341 22 6 0 3.266754 -0.793163 -1.041962 23 8 0 3.930104 0.019890 -1.656431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096968 0.000000 3 C 2.201263 1.440757 0.000000 4 H 2.526992 2.200200 1.096885 0.000000 5 C 3.399924 2.408271 1.363200 2.155052 0.000000 6 H 4.307465 3.400245 2.121878 2.483921 1.082560 7 C 3.932269 2.852308 2.471304 3.458702 1.490743 8 H 4.909704 3.813839 3.354497 4.283068 2.142844 9 H 4.317801 3.338603 2.914155 3.763495 2.097907 10 C 3.481662 2.503985 2.918854 4.012713 2.526563 11 H 3.935652 3.107809 3.649036 4.694728 3.341067 12 H 4.262388 3.322272 3.743903 4.832017 3.202743 13 C 2.156461 1.364776 2.407986 3.396926 2.735038 14 H 2.519352 2.157202 3.431633 4.338640 3.841080 15 H 3.499737 2.901612 3.050123 3.676022 3.125911 16 C 3.950407 3.096922 2.955055 3.723177 2.547473 17 C 4.585465 3.675870 2.952158 3.520836 2.164276 18 H 4.726351 3.956595 2.975998 3.190175 2.433977 19 C 5.861672 4.858405 4.165627 4.814348 3.046042 20 O 6.841465 5.820452 4.954480 5.499986 3.716762 21 O 6.096260 5.097306 4.784679 5.612485 3.768613 22 C 5.069565 4.161608 4.195211 5.093174 3.514090 23 O 5.516610 4.697518 5.038550 5.999139 4.480846 6 7 8 9 10 6 H 0.000000 7 C 2.186314 0.000000 8 H 2.476212 1.093638 0.000000 9 H 2.555248 1.125376 1.789943 0.000000 10 C 3.484632 1.500303 2.110786 2.148492 0.000000 11 H 4.242243 2.145797 2.740721 2.246709 1.122914 12 H 4.060917 2.162581 2.242419 2.969066 1.122016 13 C 3.816446 2.484227 3.297408 3.118504 1.476719 14 H 4.922253 3.441278 4.172280 3.985648 2.135075 15 H 3.805144 3.602623 3.853433 4.658969 3.332104 16 C 3.139563 2.837147 2.874843 3.946651 2.834593 17 C 2.258221 2.798350 2.641169 3.790090 3.456455 18 H 2.208770 3.498743 3.484549 4.345990 4.295861 19 C 2.918593 3.111083 2.406957 4.006002 3.885370 20 O 3.273920 3.752272 2.909911 4.414902 4.763401 21 O 3.969626 3.376310 2.590453 4.343536 3.651080 22 C 4.059651 3.160968 2.785509 4.248108 2.922654 23 O 5.143286 3.876560 3.540576 4.882266 3.211246 11 12 13 14 15 11 H 0.000000 12 H 1.804483 0.000000 13 C 2.110819 2.132259 0.000000 14 H 2.393176 2.503656 1.107411 0.000000 15 H 4.407259 3.221940 2.765388 3.348309 0.000000 16 C 3.954703 2.639395 2.783566 3.544077 1.100733 17 C 4.530983 3.438384 3.666868 4.613156 2.222568 18 H 5.345794 4.441557 4.295019 5.283213 2.698529 19 C 4.835062 3.598950 4.561113 5.440158 3.390026 20 O 5.591347 4.535626 5.587741 6.505290 4.575586 21 O 4.536743 2.978919 4.436689 5.094166 3.390436 22 C 3.898744 2.170719 3.380187 3.898193 2.303774 23 O 3.980902 2.193525 3.656210 3.838866 2.993819 16 17 18 19 20 16 C 0.000000 17 C 1.378674 0.000000 18 H 2.220449 1.104798 0.000000 19 C 2.357722 1.500174 2.264767 0.000000 20 O 3.555678 2.513763 2.949416 1.216992 0.000000 21 O 2.398826 2.350693 3.351844 1.411341 2.244681 22 C 1.524292 2.307737 3.361233 2.289453 3.415950 23 O 2.531012 3.510663 4.549864 3.410678 4.442914 21 22 23 21 O 0.000000 22 C 1.419611 0.000000 23 O 2.241146 1.216002 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.720492 0.036700 -1.141419 2 6 0 -2.794553 -0.064879 -0.562060 3 6 0 -2.127286 -1.340305 -0.500242 4 1 0 -2.521466 -2.186749 -1.075840 5 6 0 -0.980538 -1.436332 0.230554 6 1 0 -0.449200 -2.378217 0.280228 7 6 0 -0.748458 -0.509453 1.374821 8 1 0 0.316562 -0.436428 1.612401 9 1 0 -1.261458 -0.980261 2.258926 10 6 0 -1.275873 0.882721 1.188829 11 1 0 -1.833186 1.187697 2.114749 12 1 0 -0.427660 1.606406 1.063399 13 6 0 -2.201181 1.004119 0.044378 14 1 0 -2.671927 2.006365 0.028223 15 1 0 -0.388628 0.656165 -2.014979 16 6 0 0.218798 0.332492 -1.155979 17 6 0 0.760251 -0.917953 -0.946318 18 1 0 0.607114 -1.813120 -1.575447 19 6 0 1.983051 -0.806786 -0.084387 20 8 0 2.725203 -1.598948 0.465849 21 8 0 2.212214 0.564551 0.158101 22 6 0 1.135667 1.294993 -0.410050 23 8 0 1.128965 2.493114 -0.202390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3221731 0.7573970 0.5990704 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 464.0433321393 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.008666 0.003180 0.007122 Ang= -1.34 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) = -0.306144768133E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001955885 -0.001647231 -0.003314352 2 6 0.016231687 -0.003446038 -0.012838125 3 6 0.004276010 0.000246150 -0.002660532 4 1 -0.001791472 -0.000340173 -0.003322338 5 6 -0.004699495 0.027164933 0.047394308 6 1 -0.000678739 -0.014975827 0.008387082 7 6 -0.006830747 -0.000963627 0.010659020 8 1 0.013166415 -0.016070772 -0.004083650 9 1 0.001129457 -0.000983009 0.002457876 10 6 -0.003789965 0.002516757 -0.007472339 11 1 0.001682488 0.002570994 0.000227636 12 1 0.004742792 0.005704661 0.004077060 13 6 -0.010235006 0.025645792 0.029246405 14 1 -0.007645209 -0.003617908 -0.008493274 15 1 0.009152592 0.006199456 0.013530057 16 6 0.017707445 -0.042265493 -0.038388602 17 6 -0.015608291 -0.003476804 -0.042971429 18 1 0.006685753 0.003987136 0.003958269 19 6 0.002243192 0.017585945 0.004494601 20 8 -0.001965532 -0.001806778 -0.003677028 21 8 -0.006834454 0.004863636 0.001691825 22 6 -0.016632303 -0.006296907 0.008274545 23 8 0.001649266 -0.000594893 -0.007177014 ------------------------------------------------------------------- Cartesian Forces: Max 0.047394308 RMS 0.013863125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021580334 RMS 0.004530098 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 --- -0.03306 -0.00474 0.00075 0.00522 0.00724 Eigenvalues --- 0.00821 0.00993 0.01052 0.01186 0.01342 Eigenvalues --- 0.01740 0.01789 0.01837 0.02125 0.02288 Eigenvalues --- 0.02513 0.02550 0.02883 0.03032 0.03062 Eigenvalues --- 0.03271 0.03384 0.03721 0.03806 0.04071 Eigenvalues --- 0.04244 0.04413 0.05053 0.06649 0.07587 Eigenvalues --- 0.08273 0.08599 0.08816 0.10738 0.11153 Eigenvalues --- 0.11520 0.12490 0.14169 0.14734 0.19341 Eigenvalues --- 0.22551 0.25776 0.28318 0.29100 0.30595 Eigenvalues --- 0.31384 0.32259 0.33110 0.33204 0.34293 Eigenvalues --- 0.34520 0.35277 0.36212 0.36571 0.37906 Eigenvalues --- 0.41157 0.42594 0.45882 0.48560 0.50462 Eigenvalues --- 0.63476 1.16817 1.180891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R15 R8 R14 A13 1 0.50445 -0.34097 0.31889 -0.17543 0.15273 A14 A11 D29 D77 D28 1 0.14116 -0.13966 0.12606 -0.12495 0.12250 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00138 -0.00195 0.01660 -0.03306 2 R2 -0.02079 0.06274 0.00520 -0.00474 3 R3 0.03150 -0.05386 0.00757 0.00075 4 R4 -0.00138 -0.00044 0.00181 0.00522 5 R5 0.03571 -0.07565 0.00046 0.00724 6 R6 0.00295 0.00248 -0.00748 0.00821 7 R7 0.01279 -0.01405 0.00847 0.00993 8 R8 -0.13466 0.31889 -0.01221 0.01052 9 R9 0.09421 0.01152 0.00763 0.01186 10 R10 0.16868 -0.06656 0.00896 0.01342 11 R11 0.00447 0.00883 -0.00189 0.01740 12 R12 -0.00142 0.00034 -0.01354 0.01789 13 R13 0.00073 -0.00122 -0.00572 0.01837 14 R14 0.30144 -0.17543 0.00302 0.02125 15 R15 0.38306 -0.34097 0.00104 0.02288 16 R16 -0.00087 -0.00081 0.00613 0.02513 17 R17 -0.00147 -0.00493 0.00214 0.02550 18 R18 0.01246 -0.00891 0.00059 0.02883 19 R19 0.00372 0.00219 -0.00195 0.03032 20 R20 -0.43077 0.50445 -0.00875 0.03062 21 R21 0.00633 0.00242 -0.00560 0.03271 22 R22 0.03694 -0.06898 0.00257 0.03384 23 R23 -0.00020 0.04086 0.00093 0.03721 24 R24 0.00492 -0.00769 0.00177 0.03806 25 R25 0.00035 -0.00251 -0.00096 0.04071 26 R26 0.00070 -0.00234 0.00128 0.04244 27 R27 -0.00276 0.00318 0.00632 0.04413 28 R28 -0.00431 0.00098 0.01182 0.05053 29 R29 0.00069 -0.00619 -0.00326 0.06649 30 A1 0.01575 -0.01361 -0.00807 0.07587 31 A2 -0.00488 0.01653 -0.00664 0.08273 32 A3 -0.01077 -0.00265 0.00280 0.08599 33 A4 0.01391 -0.01815 -0.01910 0.08816 34 A5 -0.00664 0.00358 -0.00057 0.10738 35 A6 -0.00720 0.01496 0.00170 0.11153 36 A7 -0.01123 0.01393 0.00059 0.11520 37 A8 -0.02614 0.03206 -0.00254 0.12490 38 A9 -0.03191 0.06345 0.00484 0.14169 39 A10 -0.00503 0.00193 0.00646 0.14734 40 A11 0.10951 -0.13966 -0.00268 0.19341 41 A12 0.03120 -0.05009 -0.01197 0.22551 42 A13 -0.10805 0.15273 0.00322 0.25776 43 A14 -0.11280 0.14116 -0.00159 0.28318 44 A15 0.00016 0.00131 0.00949 0.29100 45 A16 -0.00044 -0.00164 -0.00810 0.30595 46 A17 -0.00851 0.00141 -0.01421 0.31384 47 A18 0.00122 -0.00552 0.00625 0.32259 48 A19 0.00345 0.00610 0.00993 0.33110 49 A20 0.00471 -0.00257 0.01039 0.33204 50 A21 -0.06664 0.10033 0.01342 0.34293 51 A22 0.10532 -0.11872 -0.00228 0.34520 52 A23 -0.07936 0.12022 -0.01052 0.35277 53 A24 0.00313 -0.01085 -0.00274 0.36212 54 A25 -0.00180 0.01877 0.00283 0.36571 55 A26 -0.00230 0.00454 0.02137 0.37906 56 A27 0.00326 0.00789 0.00875 0.41157 57 A28 -0.00467 -0.00497 0.01203 0.42594 58 A29 0.00264 -0.01566 -0.01058 0.45882 59 A30 -0.02529 0.01662 -0.00339 0.48560 60 A31 -0.01450 0.00102 -0.01202 0.50462 61 A32 0.04873 -0.00210 -0.00794 0.63476 62 A33 -0.00459 -0.00794 0.00304 1.16817 63 A34 0.10528 -0.09852 -0.00158 1.18089 64 A35 -0.06046 0.07855 0.000001000.00000 65 A36 0.08890 -0.06513 0.000001000.00000 66 A37 -0.02434 0.04270 0.000001000.00000 67 A38 0.04314 -0.01154 0.000001000.00000 68 A39 -0.03476 0.01644 0.000001000.00000 69 A40 -0.01315 0.00942 0.000001000.00000 70 A41 -0.00725 -0.00607 0.000001000.00000 71 A42 0.06692 -0.08963 0.000001000.00000 72 A43 0.03272 -0.04161 0.000001000.00000 73 A44 0.00653 0.00869 0.000001000.00000 74 A45 0.06553 -0.10267 0.000001000.00000 75 A46 -0.00505 0.01632 0.000001000.00000 76 A47 -0.02159 0.01465 0.000001000.00000 77 A48 -0.00521 0.02613 0.000001000.00000 78 A49 -0.01519 0.00755 0.000001000.00000 79 A50 -0.00132 0.00426 0.000001000.00000 80 A51 0.00207 -0.00748 0.000001000.00000 81 A52 -0.00073 0.00253 0.000001000.00000 82 A53 -0.04974 0.06051 0.000001000.00000 83 A54 0.00552 -0.00481 0.000001000.00000 84 A55 -0.01894 -0.00506 0.000001000.00000 85 A56 0.03150 -0.02278 0.000001000.00000 86 A57 0.00463 -0.00736 0.000001000.00000 87 A58 -0.00174 0.00794 0.000001000.00000 88 A59 -0.00288 -0.00041 0.000001000.00000 89 D1 -0.01609 0.01815 0.000001000.00000 90 D2 -0.01489 0.02696 0.000001000.00000 91 D3 -0.01770 0.01303 0.000001000.00000 92 D4 -0.01649 0.02183 0.000001000.00000 93 D5 -0.11866 0.05535 0.000001000.00000 94 D6 0.00161 0.03139 0.000001000.00000 95 D7 0.04787 -0.06907 0.000001000.00000 96 D8 -0.11618 0.05934 0.000001000.00000 97 D9 0.00409 0.03538 0.000001000.00000 98 D10 0.05035 -0.06508 0.000001000.00000 99 D11 -0.00143 0.04121 0.000001000.00000 100 D12 0.10760 -0.08106 0.000001000.00000 101 D13 0.10939 -0.08693 0.000001000.00000 102 D14 0.00048 0.04917 0.000001000.00000 103 D15 0.10951 -0.07310 0.000001000.00000 104 D16 0.11130 -0.07897 0.000001000.00000 105 D17 0.02333 -0.00350 0.000001000.00000 106 D18 0.02921 -0.00214 0.000001000.00000 107 D19 -0.08613 0.12077 0.000001000.00000 108 D20 -0.08025 0.12213 0.000001000.00000 109 D21 -0.07028 0.05707 0.000001000.00000 110 D22 -0.07156 0.06388 0.000001000.00000 111 D23 -0.07204 0.06744 0.000001000.00000 112 D24 0.03528 -0.06246 0.000001000.00000 113 D25 0.03400 -0.05564 0.000001000.00000 114 D26 0.03352 -0.05208 0.000001000.00000 115 D27 -0.10035 0.11568 0.000001000.00000 116 D28 -0.10163 0.12250 0.000001000.00000 117 D29 -0.10210 0.12606 0.000001000.00000 118 D30 -0.02192 0.03450 0.000001000.00000 119 D31 0.00067 0.01855 0.000001000.00000 120 D32 0.00065 0.02726 0.000001000.00000 121 D33 0.00469 0.00083 0.000001000.00000 122 D34 0.02728 -0.01512 0.000001000.00000 123 D35 0.02726 -0.00641 0.000001000.00000 124 D36 0.00526 -0.00330 0.000001000.00000 125 D37 0.02785 -0.01925 0.000001000.00000 126 D38 0.02784 -0.01054 0.000001000.00000 127 D39 0.00407 0.00281 0.000001000.00000 128 D40 0.02578 -0.00346 0.000001000.00000 129 D41 -0.00851 0.00766 0.000001000.00000 130 D42 -0.00824 0.00321 0.000001000.00000 131 D43 -0.00025 0.00048 0.000001000.00000 132 D44 -0.05158 -0.00830 0.000001000.00000 133 D45 -0.04682 0.00563 0.000001000.00000 134 D46 -0.04638 0.00254 0.000001000.00000 135 D47 -0.05475 -0.00067 0.000001000.00000 136 D48 -0.04998 0.01326 0.000001000.00000 137 D49 -0.04954 0.01017 0.000001000.00000 138 D50 -0.04891 -0.00525 0.000001000.00000 139 D51 -0.04415 0.00868 0.000001000.00000 140 D52 -0.04370 0.00560 0.000001000.00000 141 D53 -0.01054 0.02025 0.000001000.00000 142 D54 0.00366 -0.01023 0.000001000.00000 143 D55 0.00049 0.01526 0.000001000.00000 144 D56 0.05923 -0.05463 0.000001000.00000 145 D57 0.05405 -0.05369 0.000001000.00000 146 D58 0.14251 -0.06662 0.000001000.00000 147 D59 0.03160 -0.04354 0.000001000.00000 148 D60 -0.00186 0.01171 0.000001000.00000 149 D61 0.14321 -0.05244 0.000001000.00000 150 D62 0.03230 -0.02936 0.000001000.00000 151 D63 -0.00116 0.02588 0.000001000.00000 152 D64 0.14053 -0.05075 0.000001000.00000 153 D65 0.02961 -0.02767 0.000001000.00000 154 D66 -0.00385 0.02757 0.000001000.00000 155 D67 0.01032 0.01594 0.000001000.00000 156 D68 0.00569 0.02633 0.000001000.00000 157 D69 -0.00492 0.02369 0.000001000.00000 158 D70 -0.04767 0.05027 0.000001000.00000 159 D71 -0.05230 0.06066 0.000001000.00000 160 D72 -0.06291 0.05802 0.000001000.00000 161 D73 0.02035 -0.02934 0.000001000.00000 162 D74 0.01572 -0.01895 0.000001000.00000 163 D75 0.00511 -0.02159 0.000001000.00000 164 D76 -0.00454 -0.00675 0.000001000.00000 165 D77 0.08599 -0.12495 0.000001000.00000 166 D78 -0.03659 0.01498 0.000001000.00000 167 D79 -0.08733 0.03929 0.000001000.00000 168 D80 -0.08931 0.03759 0.000001000.00000 169 D81 0.00320 -0.07890 0.000001000.00000 170 D82 -0.11937 0.06102 0.000001000.00000 171 D83 0.03230 -0.00424 0.000001000.00000 172 D84 0.03032 -0.00594 0.000001000.00000 173 D85 0.12283 -0.12243 0.000001000.00000 174 D86 0.00026 0.01750 0.000001000.00000 175 D87 -0.00952 0.02182 0.000001000.00000 176 D88 -0.01082 0.00530 0.000001000.00000 177 D89 0.14489 -0.11333 0.000001000.00000 178 D90 0.12054 -0.06135 0.000001000.00000 179 D91 0.11925 -0.07787 0.000001000.00000 180 D92 0.02553 -0.06991 0.000001000.00000 181 D93 0.00118 -0.01793 0.000001000.00000 182 D94 -0.00011 -0.03445 0.000001000.00000 183 D95 -0.07857 0.06414 0.000001000.00000 184 D96 -0.07887 0.07639 0.000001000.00000 185 D97 -0.07189 0.07392 0.000001000.00000 186 D98 -0.07219 0.08617 0.000001000.00000 187 D99 -0.00126 -0.02390 0.000001000.00000 188 D100 -0.00156 -0.01165 0.000001000.00000 189 D101 -0.11656 0.10709 0.000001000.00000 190 D102 -0.11686 0.11934 0.000001000.00000 191 D103 0.03610 -0.06111 0.000001000.00000 192 D104 0.00274 -0.00105 0.000001000.00000 193 D105 0.03592 -0.05158 0.000001000.00000 194 D106 0.00256 0.00848 0.000001000.00000 195 D107 -0.00266 0.01155 0.000001000.00000 196 D108 -0.00163 0.02475 0.000001000.00000 RFO step: Lambda0=6.898760223D-03 Lambda=-3.20620504D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.02160029 RMS(Int)= 0.00031946 Iteration 2 RMS(Cart)= 0.00034442 RMS(Int)= 0.00018117 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00018117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07297 0.00036 0.00000 0.00166 0.00166 2.07463 R2 2.72264 0.00139 0.00000 -0.00349 -0.00346 2.71918 R3 2.57905 -0.01466 0.00000 -0.00464 -0.00474 2.57432 R4 2.07281 0.00062 0.00000 0.00119 0.00119 2.07400 R5 2.57607 -0.00388 0.00000 0.00831 0.00844 2.58452 R6 2.04574 0.01013 0.00000 0.01083 0.01085 2.05659 R7 2.81710 -0.00024 0.00000 0.00135 0.00151 2.81861 R8 4.08989 0.01792 0.00000 0.03392 0.03370 4.12359 R9 4.26742 0.01533 0.00000 0.08785 0.08781 4.35522 R10 4.17397 0.00377 0.00000 0.06054 0.06058 4.23455 R11 2.06668 0.02043 0.00000 0.01526 0.01581 2.08249 R12 2.12665 0.00250 0.00000 0.00171 0.00171 2.12836 R13 2.83516 0.01229 0.00000 0.01126 0.01136 2.84652 R14 4.89525 0.00137 0.00000 0.15080 0.15134 5.04659 R15 5.26385 0.00973 0.00000 0.19438 0.19429 5.45814 R16 2.12200 0.00262 0.00000 0.00247 0.00247 2.12447 R17 2.12030 -0.00170 0.00000 0.00204 0.00204 2.12234 R18 2.79059 0.00306 0.00000 0.00347 0.00362 2.79421 R19 2.09270 -0.00150 0.00000 -0.00273 -0.00273 2.08998 R20 5.26018 0.02158 0.00000 0.03592 0.03562 5.29580 R21 2.08008 -0.00887 0.00000 -0.00708 -0.00708 2.07301 R22 2.60532 -0.01160 0.00000 0.00117 0.00115 2.60646 R23 2.88049 -0.01583 0.00000 -0.03178 -0.03201 2.84849 R24 2.08777 -0.00760 0.00000 -0.00558 -0.00561 2.08215 R25 2.83492 -0.00737 0.00000 -0.00163 -0.00177 2.83315 R26 2.29978 -0.00062 0.00000 0.00066 0.00066 2.30044 R27 2.66705 -0.00795 0.00000 -0.00283 -0.00306 2.66399 R28 2.68268 -0.00986 0.00000 -0.00516 -0.00535 2.67732 R29 2.29791 0.00413 0.00000 0.00299 0.00299 2.30090 A1 2.08928 -0.00327 0.00000 -0.00636 -0.00630 2.08298 A2 2.12838 -0.00195 0.00000 -0.00217 -0.00210 2.12629 A3 2.06345 0.00520 0.00000 0.00849 0.00835 2.07181 A4 2.08768 -0.00102 0.00000 -0.00424 -0.00429 2.08340 A5 2.06571 -0.00022 0.00000 0.00470 0.00477 2.07048 A6 2.12852 0.00105 0.00000 -0.00100 -0.00107 2.12746 A7 2.09298 0.00248 0.00000 0.00579 0.00613 2.09910 A8 2.09284 0.00112 0.00000 -0.00163 -0.00171 2.09113 A9 1.94791 -0.00486 0.00000 -0.03132 -0.03138 1.91653 A10 2.01455 -0.00062 0.00000 -0.00384 -0.00410 2.01045 A11 1.40865 -0.00194 0.00000 0.02814 0.02817 1.43682 A12 1.71454 -0.00006 0.00000 0.00597 0.00591 1.72045 A13 1.24014 0.00138 0.00000 -0.02240 -0.02237 1.21777 A14 1.54437 -0.00108 0.00000 -0.02683 -0.02675 1.51762 A15 1.93893 -0.00139 0.00000 0.00221 0.00235 1.94127 A16 1.84620 0.00072 0.00000 -0.00188 -0.00211 1.84409 A17 2.01204 -0.00226 0.00000 -0.00322 -0.00338 2.00865 A18 1.87674 0.00221 0.00000 -0.00389 -0.00396 1.87278 A19 1.88316 0.00087 0.00000 0.00828 0.00835 1.89151 A20 1.90218 0.00018 0.00000 -0.00208 -0.00185 1.90033 A21 2.57138 -0.00204 0.00000 -0.05109 -0.05066 2.52072 A22 3.85675 0.00220 0.00000 0.03067 0.03023 3.88697 A23 1.74177 -0.00064 0.00000 -0.03723 -0.03708 1.70469 A24 1.90104 0.00100 0.00000 -0.00089 -0.00081 1.90023 A25 1.92475 0.00205 0.00000 -0.00020 -0.00030 1.92444 A26 1.97429 -0.00116 0.00000 0.00671 0.00670 1.98099 A27 1.86732 -0.00278 0.00000 -0.00644 -0.00644 1.86088 A28 1.88150 0.00210 0.00000 -0.00201 -0.00208 1.87942 A29 1.91137 -0.00130 0.00000 0.00202 0.00207 1.91344 A30 2.15605 0.00005 0.00000 -0.00009 -0.00046 2.15559 A31 2.11483 0.00078 0.00000 0.00239 0.00140 2.11623 A32 1.56817 -0.00248 0.00000 -0.01863 -0.01891 1.54927 A33 1.93057 0.00111 0.00000 0.01823 0.01830 1.94888 A34 1.33832 0.00139 0.00000 0.00479 0.00489 1.34322 A35 2.19154 -0.00297 0.00000 -0.02992 -0.02999 2.16155 A36 1.35494 -0.00384 0.00000 -0.01423 -0.01411 1.34084 A37 2.08828 -0.00244 0.00000 -0.02279 -0.02281 2.06547 A38 1.73103 0.00233 0.00000 0.00191 0.00183 1.73287 A39 2.21693 -0.00049 0.00000 0.00286 0.00229 2.21923 A40 2.12722 -0.00097 0.00000 -0.00145 -0.00161 2.12560 A41 1.83595 0.00326 0.00000 0.01511 0.01515 1.85110 A42 1.55484 0.00393 0.00000 0.02635 0.02643 1.58127 A43 1.57489 -0.00369 0.00000 -0.01006 -0.01015 1.56474 A44 1.94007 -0.00085 0.00000 -0.00901 -0.00912 1.93094 A45 2.04739 0.00451 0.00000 0.02065 0.02066 2.06806 A46 1.74406 -0.00084 0.00000 -0.00357 -0.00362 1.74045 A47 2.20664 0.00205 0.00000 0.00627 0.00627 2.21291 A48 1.91802 -0.00306 0.00000 -0.01507 -0.01499 1.90302 A49 2.09463 0.00149 0.00000 0.00668 0.00666 2.10129 A50 2.35832 -0.00029 0.00000 -0.00007 0.00003 2.35835 A51 1.87871 0.00080 0.00000 0.00152 0.00129 1.88000 A52 2.04403 -0.00034 0.00000 -0.00114 -0.00103 2.04300 A53 1.16165 -0.00077 0.00000 -0.02915 -0.02895 1.13271 A54 1.88395 -0.00208 0.00000 -0.00050 -0.00035 1.88360 A55 1.35506 0.00286 0.00000 -0.00452 -0.00462 1.35044 A56 2.07925 -0.00025 0.00000 0.00194 0.00201 2.08126 A57 1.90402 0.00112 0.00000 -0.00248 -0.00265 1.90137 A58 2.34957 0.00086 0.00000 0.00323 0.00334 2.35292 A59 2.02952 -0.00196 0.00000 -0.00084 -0.00081 2.02870 D1 0.05593 0.00149 0.00000 -0.00220 -0.00229 0.05364 D2 -3.13857 -0.00241 0.00000 -0.01341 -0.01345 3.13117 D3 -3.01792 0.00197 0.00000 -0.00141 -0.00160 -3.01953 D4 0.07076 -0.00193 0.00000 -0.01261 -0.01276 0.05800 D5 2.74908 0.00389 0.00000 0.04060 0.04058 2.78966 D6 0.07096 -0.00159 0.00000 -0.01910 -0.01912 0.05184 D7 -2.24515 0.00386 0.00000 0.03358 0.03351 -2.21164 D8 -0.46185 0.00336 0.00000 0.03963 0.03972 -0.42213 D9 -3.13997 -0.00212 0.00000 -0.02007 -0.01998 3.12324 D10 0.82711 0.00332 0.00000 0.03260 0.03265 0.85976 D11 -3.12303 0.00695 0.00000 -0.00682 -0.00688 -3.12991 D12 0.46379 -0.00048 0.00000 -0.00666 -0.00666 0.45712 D13 -1.52465 0.00274 0.00000 0.01167 0.01138 -1.51326 D14 -0.03566 0.00289 0.00000 -0.01840 -0.01843 -0.05409 D15 -2.73202 -0.00454 0.00000 -0.01823 -0.01821 -2.75023 D16 1.56273 -0.00132 0.00000 0.00009 -0.00017 1.56256 D17 1.91385 -0.00660 0.00000 -0.02042 -0.02021 1.89364 D18 1.50967 -0.00445 0.00000 -0.01204 -0.01205 1.49761 D19 -1.65385 0.00089 0.00000 -0.02017 -0.01999 -1.67384 D20 -2.05804 0.00304 0.00000 -0.01179 -0.01182 -2.06986 D21 -2.76317 0.00672 0.00000 -0.00432 -0.00430 -2.76747 D22 1.48865 0.00440 0.00000 0.00024 0.00042 1.48907 D23 -0.61427 0.00502 0.00000 0.00616 0.00627 -0.60800 D24 0.80450 -0.00112 0.00000 -0.00651 -0.00657 0.79792 D25 -1.22687 -0.00345 0.00000 -0.00194 -0.00186 -1.22873 D26 2.95340 -0.00282 0.00000 0.00397 0.00399 2.95739 D27 -0.65426 0.00112 0.00000 -0.04018 -0.04017 -0.69443 D28 -2.68563 -0.00121 0.00000 -0.03561 -0.03546 -2.72108 D29 1.49464 -0.00059 0.00000 -0.02970 -0.02960 1.46503 D30 1.04084 -0.00041 0.00000 -0.01324 -0.01307 1.02777 D31 -1.16582 -0.00249 0.00000 -0.01950 -0.01929 -1.18511 D32 2.97857 -0.00222 0.00000 -0.01994 -0.01979 2.95878 D33 3.11093 0.00142 0.00000 0.00224 0.00210 3.11304 D34 0.90427 -0.00067 0.00000 -0.00402 -0.00412 0.90015 D35 -1.23452 -0.00039 0.00000 -0.00446 -0.00462 -1.23914 D36 -1.17253 0.00063 0.00000 0.00003 0.00003 -1.17250 D37 2.90399 -0.00146 0.00000 -0.00623 -0.00620 2.89780 D38 0.76520 -0.00118 0.00000 -0.00667 -0.00669 0.75850 D39 -0.03450 0.00151 0.00000 0.00214 0.00201 -0.03249 D40 2.03598 -0.00063 0.00000 -0.00881 -0.00898 2.02699 D41 1.36676 -0.00451 0.00000 0.00033 0.00042 1.36718 D42 -2.90391 -0.00312 0.00000 -0.00299 -0.00314 -2.90706 D43 -0.85451 -0.00128 0.00000 -0.00315 -0.00305 -0.85756 D44 2.32559 -0.00068 0.00000 0.01898 0.01892 2.34451 D45 -1.91334 -0.00229 0.00000 0.01054 0.01048 -1.90286 D46 0.23379 -0.00328 0.00000 0.01783 0.01780 0.25159 D47 -1.77938 -0.00346 0.00000 0.02620 0.02626 -1.75312 D48 0.26488 -0.00506 0.00000 0.01775 0.01782 0.28270 D49 2.41200 -0.00605 0.00000 0.02505 0.02515 2.43715 D50 0.25352 -0.00026 0.00000 0.02501 0.02514 0.27865 D51 2.29777 -0.00187 0.00000 0.01656 0.01670 2.31447 D52 -1.83829 -0.00286 0.00000 0.02385 0.02402 -1.81427 D53 -0.63760 -0.00070 0.00000 -0.01599 -0.01577 -0.65336 D54 1.51876 -0.00061 0.00000 0.00094 0.00147 1.52024 D55 -2.64864 0.00156 0.00000 -0.01160 -0.01174 -2.66037 D56 -0.75984 -0.00129 0.00000 -0.00050 -0.00065 -0.76050 D57 1.58787 0.00128 0.00000 0.00119 0.00112 1.58899 D58 0.28462 -0.00119 0.00000 -0.04115 -0.04116 0.24346 D59 3.00521 0.00374 0.00000 0.00992 0.01007 3.01527 D60 -1.12535 0.00094 0.00000 -0.02131 -0.02117 -1.14652 D61 -1.81834 -0.00315 0.00000 -0.04285 -0.04291 -1.86124 D62 0.90225 0.00178 0.00000 0.00822 0.00832 0.91057 D63 3.05488 -0.00103 0.00000 -0.02301 -0.02292 3.03196 D64 2.43914 -0.00032 0.00000 -0.03516 -0.03522 2.40392 D65 -1.12346 0.00461 0.00000 0.01590 0.01601 -1.10745 D66 1.02916 0.00181 0.00000 -0.01533 -0.01523 1.01393 D67 1.19672 0.00051 0.00000 -0.02399 -0.02350 1.17323 D68 -0.99829 0.00351 0.00000 -0.01638 -0.01613 -1.01442 D69 -2.97784 -0.00107 0.00000 -0.02659 -0.02622 -3.00406 D70 -2.91123 0.00105 0.00000 -0.01949 -0.01929 -2.93052 D71 1.17694 0.00404 0.00000 -0.01189 -0.01193 1.16501 D72 -0.80260 -0.00054 0.00000 -0.02209 -0.02202 -0.82462 D73 -1.06134 0.00347 0.00000 0.00741 0.00726 -1.05408 D74 3.02683 0.00647 0.00000 0.01501 0.01463 3.04146 D75 1.04729 0.00189 0.00000 0.00480 0.00453 1.05182 D76 0.04500 -0.00382 0.00000 0.00119 0.00130 0.04630 D77 1.60910 -0.00554 0.00000 0.00800 0.00826 1.61737 D78 -1.91356 -0.00402 0.00000 0.00268 0.00312 -1.91044 D79 -1.64669 0.00397 0.00000 0.03835 0.03831 -1.60839 D80 -1.63037 0.00327 0.00000 0.03716 0.03719 -1.59318 D81 -0.08259 0.00225 0.00000 0.04517 0.04526 -0.03732 D82 2.67794 0.00377 0.00000 0.03984 0.04013 2.71806 D83 1.96784 0.00020 0.00000 0.00290 0.00265 1.97048 D84 1.98416 -0.00050 0.00000 0.00170 0.00153 1.98569 D85 -2.75124 -0.00153 0.00000 0.00971 0.00960 -2.74164 D86 0.00928 0.00000 0.00000 0.00438 0.00447 0.01375 D87 2.21286 -0.00058 0.00000 -0.01352 -0.01372 2.19915 D88 -0.91541 -0.00187 0.00000 -0.00444 -0.00448 -0.91990 D89 2.57572 -0.00228 0.00000 -0.02097 -0.02090 2.55482 D90 -2.65513 -0.00376 0.00000 -0.02925 -0.02934 -2.68447 D91 0.49978 -0.00506 0.00000 -0.02017 -0.02011 0.47967 D92 -1.00847 0.00133 0.00000 0.01332 0.01335 -0.99511 D93 0.04387 -0.00015 0.00000 0.00504 0.00492 0.04878 D94 -3.08441 -0.00145 0.00000 0.01413 0.01415 -3.07026 D95 1.31417 0.00037 0.00000 -0.02707 -0.02720 1.28697 D96 -1.75240 -0.00264 0.00000 -0.03244 -0.03250 -1.78490 D97 0.84361 -0.00015 0.00000 -0.02211 -0.02219 0.82141 D98 -2.22297 -0.00316 0.00000 -0.02748 -0.02749 -2.25046 D99 3.00713 0.00321 0.00000 -0.00705 -0.00712 3.00001 D100 -0.05944 0.00020 0.00000 -0.01243 -0.01242 -0.07186 D101 -0.48731 0.00485 0.00000 -0.01166 -0.01155 -0.49886 D102 2.72931 0.00184 0.00000 -0.01704 -0.01685 2.71245 D103 1.36111 0.00634 0.00000 0.03383 0.03350 1.39462 D104 0.08557 -0.00038 0.00000 0.01547 0.01547 0.10104 D105 -1.72103 0.00396 0.00000 0.02954 0.02927 -1.69176 D106 -2.99657 -0.00276 0.00000 0.01118 0.01124 -2.98533 D107 -0.08145 0.00038 0.00000 -0.01282 -0.01272 -0.09417 D108 3.04957 0.00143 0.00000 -0.01999 -0.01999 3.02959 Item Value Threshold Converged? Maximum Force 0.021580 0.000450 NO RMS Force 0.004530 0.000300 NO Maximum Displacement 0.112474 0.001800 NO RMS Displacement 0.021671 0.001200 NO Predicted change in Energy=-8.834941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.078166 1.920119 1.567047 2 6 0 0.768989 1.221900 1.576224 3 6 0 0.583774 -0.104731 2.101823 4 1 0 -0.413328 -0.415869 2.438751 5 6 0 1.645709 -0.966567 2.094794 6 1 0 1.532520 -1.979704 2.475770 7 6 0 3.036883 -0.429414 2.123098 8 1 0 3.758048 -1.169040 1.739315 9 1 0 3.275916 -0.261693 3.210865 10 6 0 3.238058 0.862431 1.374999 11 1 0 3.841756 1.562798 2.014459 12 1 0 3.836853 0.682444 0.442054 13 6 0 1.973692 1.546802 1.029500 14 1 0 2.156420 2.548496 0.597778 15 1 0 1.039024 -0.200648 -0.901371 16 6 0 1.852798 -0.807579 -0.485691 17 6 0 1.738684 -2.009890 0.180523 18 1 0 0.805516 -2.539325 0.431364 19 6 0 3.027860 -2.764371 0.052073 20 8 0 3.483686 -3.782615 0.539225 21 8 0 3.878911 -2.019358 -0.789348 22 6 0 3.239441 -0.788128 -1.076420 23 8 0 3.896344 0.027672 -1.697273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097846 0.000000 3 C 2.196399 1.438926 0.000000 4 H 2.515758 2.196387 1.097516 0.000000 5 C 3.403413 2.413906 1.367668 2.158984 0.000000 6 H 4.316098 3.412101 2.134357 2.496653 1.088302 7 C 3.941197 2.858191 2.474594 3.464647 1.491542 8 H 4.928399 3.831145 3.367518 4.296145 2.151589 9 H 4.325773 3.340327 2.915860 3.772328 2.097626 10 C 3.486104 2.503200 2.917001 4.012261 2.529607 11 H 3.961520 3.122524 3.660974 4.711782 3.350636 12 H 4.257326 3.314988 3.735907 4.822565 3.201858 13 C 2.153705 1.362269 2.410251 3.396458 2.749444 14 H 2.515495 2.154571 3.431469 4.333618 3.854548 15 H 3.440763 2.869676 3.039017 3.648569 3.151460 16 C 3.922078 3.089486 2.966420 3.720366 2.593659 17 C 4.546247 3.651405 2.941912 3.503092 2.182109 18 H 4.685863 3.931775 2.960887 3.166109 2.438543 19 C 5.821254 4.828654 4.153158 4.801404 3.052074 20 O 6.801793 5.787065 4.937412 5.489071 3.705143 21 O 6.060572 5.076741 4.783576 5.604919 3.796556 22 C 5.032796 4.144860 4.197717 5.083082 3.553648 23 O 5.480317 4.682128 5.042201 5.989716 4.520358 6 7 8 9 10 6 H 0.000000 7 C 2.188809 0.000000 8 H 2.480426 1.102005 0.000000 9 H 2.555651 1.126279 1.794767 0.000000 10 C 3.492604 1.506316 2.128378 2.153020 0.000000 11 H 4.253786 2.151402 2.746935 2.253959 1.124221 12 H 4.066077 2.168430 2.262098 2.978650 1.123093 13 C 3.837000 2.496350 3.326193 3.118461 1.478632 14 H 4.941730 3.459735 4.205757 3.997332 2.148680 15 H 3.848852 3.631967 3.912045 4.681656 3.338824 16 C 3.201048 2.889783 2.951489 3.998473 2.858329 17 C 2.304685 2.820784 2.686018 3.821289 3.453278 18 H 2.240828 3.506093 3.507971 4.360746 4.287149 19 C 2.953990 3.121098 2.434141 4.037685 3.866266 20 O 3.287514 3.735270 2.888990 4.424672 4.726024 21 O 4.020960 3.423342 2.670540 4.410747 3.660574 22 C 4.117218 3.225929 2.888323 4.319639 2.955301 23 O 5.199184 3.942441 3.641618 4.955652 3.251003 11 12 13 14 15 11 H 0.000000 12 H 1.802083 0.000000 13 C 2.111886 2.136253 0.000000 14 H 2.412249 2.516000 1.105968 0.000000 15 H 4.412155 3.226839 2.766848 3.324727 0.000000 16 C 3.978114 2.649029 2.802415 3.539679 1.096988 17 C 4.533248 3.423358 3.664158 4.596465 2.221121 18 H 5.343440 4.423676 4.291717 5.266740 2.701873 19 C 4.820558 3.561894 4.544541 5.411447 3.381894 20 O 5.556795 4.480058 5.560858 6.469005 4.569703 21 O 4.549126 2.969487 4.433460 5.075074 3.374199 22 C 3.929779 2.196645 3.389530 3.887020 2.284209 23 O 4.017032 2.238077 3.666011 3.827420 2.974873 16 17 18 19 20 16 C 0.000000 17 C 1.379281 0.000000 18 H 2.221876 1.101828 0.000000 19 C 2.344994 1.499239 2.265684 0.000000 20 O 3.544163 2.513216 2.954658 1.217339 0.000000 21 O 2.380284 2.349747 3.347576 1.409724 2.242852 22 C 1.507354 2.307570 3.356202 2.285564 3.411293 23 O 2.518265 3.511877 4.546844 3.407342 4.437398 21 22 23 21 O 0.000000 22 C 1.416778 0.000000 23 O 2.239412 1.217584 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.672539 0.131299 -1.195981 2 6 0 -2.771076 -0.007739 -0.584999 3 6 0 -2.136511 -1.298653 -0.547888 4 1 0 -2.532833 -2.111341 -1.169988 5 6 0 -1.007259 -1.452275 0.208224 6 1 0 -0.499553 -2.414121 0.246832 7 6 0 -0.775886 -0.564640 1.384349 8 1 0 0.291617 -0.532448 1.656041 9 1 0 -1.325301 -1.046302 2.241466 10 6 0 -1.267802 0.849969 1.223456 11 1 0 -1.821193 1.150717 2.154683 12 1 0 -0.399155 1.554905 1.124176 13 6 0 -2.185793 1.028364 0.078109 14 1 0 -2.627978 2.041980 0.063346 15 1 0 -0.376170 0.714675 -1.991265 16 6 0 0.242263 0.366508 -1.154782 17 6 0 0.748609 -0.902331 -0.964844 18 1 0 0.585274 -1.781237 -1.608947 19 6 0 1.963280 -0.818188 -0.090079 20 8 0 2.684908 -1.626892 0.464147 21 8 0 2.220617 0.545719 0.156609 22 6 0 1.158543 1.297980 -0.403178 23 8 0 1.165428 2.493411 -0.172078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3079958 0.7578368 0.6006796 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.5770741020 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.010698 0.002095 0.005821 Ang= -1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.388699098889E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 1 -0.001468448 -0.001516526 -0.002916283 2 6 0.014271487 -0.001805956 -0.011245359 3 6 0.008525490 -0.006008551 -0.002326262 4 1 -0.001121860 -0.000486426 -0.002921997 5 6 -0.007660698 0.027504825 0.044572479 6 1 -0.000897706 -0.010637969 0.005477872 7 6 -0.005579901 -0.000220497 0.006659341 8 1 0.008767939 -0.011527388 -0.002721783 9 1 0.001151783 -0.000884813 0.001623176 10 6 -0.003049969 0.001036325 -0.005729937 11 1 0.001115416 0.001690349 0.000113016 12 1 0.003548047 0.004495418 0.003537785 13 6 -0.008382443 0.020587650 0.025913041 14 1 -0.005995093 -0.003314404 -0.007232071 15 1 0.006710564 0.006642619 0.011828895 16 6 0.007283916 -0.039523805 -0.030634949 17 6 -0.012667255 -0.000328006 -0.041596279 18 1 0.005504669 0.003687077 0.004776304 19 6 0.002125294 0.013432385 0.005108511 20 8 -0.001959898 -0.001724165 -0.003436905 21 8 -0.002636830 0.002804334 0.001725482 22 6 -0.008047284 -0.002267399 0.005129370 23 8 0.000462779 -0.001635077 -0.005703446 ------------------------------------------------------------------- Cartesian Forces: Max 0.044572479 RMS 0.012152870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017826542 RMS 0.003706327 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 --- -0.02773 0.00011 0.00134 0.00555 0.00720 Eigenvalues --- 0.00798 0.01004 0.01028 0.01163 0.01369 Eigenvalues --- 0.01708 0.01748 0.01841 0.02131 0.02287 Eigenvalues --- 0.02497 0.02550 0.02882 0.03021 0.03036 Eigenvalues --- 0.03260 0.03382 0.03720 0.03805 0.04068 Eigenvalues --- 0.04243 0.04394 0.04997 0.06653 0.07568 Eigenvalues --- 0.08296 0.08606 0.08753 0.10740 0.11149 Eigenvalues --- 0.11522 0.12480 0.14170 0.14720 0.19322 Eigenvalues --- 0.22686 0.25770 0.28283 0.29096 0.30630 Eigenvalues --- 0.31375 0.32246 0.33149 0.33189 0.34296 Eigenvalues --- 0.34518 0.35275 0.36226 0.36569 0.37917 Eigenvalues --- 0.41144 0.42710 0.45890 0.48706 0.50468 Eigenvalues --- 0.63597 1.16815 1.180881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 R15 A13 D89 1 0.57682 0.34615 -0.19990 0.14192 -0.14036 A14 A11 D77 D58 D29 1 0.12879 -0.12589 -0.12150 -0.12035 0.11745 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00140 -0.00160 0.02024 -0.02773 2 R2 -0.02221 0.06077 -0.00741 0.00011 3 R3 0.03202 -0.04933 0.00373 0.00134 4 R4 -0.00140 0.00001 0.00221 0.00555 5 R5 0.03705 -0.06337 -0.00573 0.00720 6 R6 0.00371 0.00284 0.00861 0.00798 7 R7 0.01378 -0.01344 -0.01153 0.01004 8 R8 -0.14162 0.34615 0.00920 0.01028 9 R9 0.08838 0.06395 -0.00245 0.01163 10 R10 0.16585 -0.02691 0.00826 0.01369 11 R11 0.00623 0.00629 -0.00990 0.01708 12 R12 -0.00148 0.00207 -0.00507 0.01748 13 R13 0.00147 -0.00093 0.00141 0.01841 14 R14 0.29715 -0.03898 0.00292 0.02131 15 R15 0.37680 -0.19990 0.00075 0.02287 16 R16 -0.00092 0.00067 0.00471 0.02497 17 R17 -0.00149 -0.00376 0.00176 0.02550 18 R18 0.01347 -0.01196 0.00061 0.02882 19 R19 0.00377 0.00118 0.00565 0.03021 20 R20 -0.43547 0.57682 0.00433 0.03036 21 R21 0.00647 0.00109 -0.00396 0.03260 22 R22 0.03817 -0.05805 0.00134 0.03382 23 R23 -0.00132 0.02699 0.00060 0.03720 24 R24 0.00491 -0.00610 0.00108 0.03805 25 R25 0.00005 -0.00259 -0.00093 0.04068 26 R26 0.00072 -0.00208 0.00137 0.04243 27 R27 -0.00297 0.00434 0.00504 0.04394 28 R28 -0.00447 0.00127 -0.00912 0.04997 29 R29 0.00072 -0.00472 -0.00218 0.06653 30 A1 0.01603 -0.01611 -0.00644 0.07568 31 A2 -0.00518 0.01599 -0.00426 0.08296 32 A3 -0.01069 0.00044 0.00130 0.08606 33 A4 0.01377 -0.02034 -0.01433 0.08753 34 A5 -0.00563 0.00769 -0.00068 0.10740 35 A6 -0.00803 0.01325 0.00149 0.11149 36 A7 -0.01073 0.01785 0.00088 0.11522 37 A8 -0.02570 0.02797 -0.00254 0.12480 38 A9 -0.03205 0.05680 0.00319 0.14170 39 A10 -0.00635 -0.00168 0.00510 0.14720 40 A11 0.10999 -0.12589 -0.00118 0.19322 41 A12 0.03121 -0.04664 -0.00592 0.22686 42 A13 -0.10805 0.14192 0.00156 0.25770 43 A14 -0.11173 0.12879 -0.00190 0.28283 44 A15 0.00024 0.00261 0.00654 0.29096 45 A16 -0.00100 -0.00122 -0.00851 0.30630 46 A17 -0.00888 0.00218 -0.01029 0.31375 47 A18 0.00098 -0.01473 0.00387 0.32246 48 A19 0.00347 0.01869 0.00540 0.33149 49 A20 0.00584 -0.01012 0.00786 0.33189 50 A21 -0.06335 0.05074 0.00920 0.34296 51 A22 0.10408 -0.09866 -0.00165 0.34518 52 A23 -0.07820 0.08585 -0.00731 0.35275 53 A24 0.00308 -0.01404 -0.00140 0.36226 54 A25 -0.00243 0.02114 0.00215 0.36569 55 A26 -0.00114 0.00830 0.01808 0.37917 56 A27 0.00358 0.00637 0.00691 0.41144 57 A28 -0.00500 -0.00993 -0.00499 0.42710 58 A29 0.00218 -0.01271 -0.00653 0.45890 59 A30 -0.02276 0.01931 -0.00639 0.48706 60 A31 -0.01462 0.00367 -0.00730 0.50468 61 A32 0.04806 -0.01861 -0.00961 0.63597 62 A33 -0.00150 0.00003 0.00177 1.16815 63 A34 0.10586 -0.11388 -0.00145 1.18088 64 A35 -0.06083 0.07715 0.000001000.00000 65 A36 0.09027 -0.08611 0.000001000.00000 66 A37 -0.02518 0.03666 0.000001000.00000 67 A38 0.04294 -0.01034 0.000001000.00000 68 A39 -0.03359 0.01960 0.000001000.00000 69 A40 -0.01095 0.01102 0.000001000.00000 70 A41 -0.00642 -0.00036 0.000001000.00000 71 A42 0.06785 -0.09025 0.000001000.00000 72 A43 0.03394 -0.04615 0.000001000.00000 73 A44 0.00634 0.01319 0.000001000.00000 74 A45 0.06597 -0.10627 0.000001000.00000 75 A46 -0.00451 0.02534 0.000001000.00000 76 A47 -0.02219 0.01764 0.000001000.00000 77 A48 -0.00607 0.01815 0.000001000.00000 78 A49 -0.01519 0.01391 0.000001000.00000 79 A50 -0.00140 0.00521 0.000001000.00000 80 A51 0.00214 -0.00706 0.000001000.00000 81 A52 -0.00068 0.00109 0.000001000.00000 82 A53 -0.04865 0.03682 0.000001000.00000 83 A54 0.00635 -0.00454 0.000001000.00000 84 A55 -0.01952 -0.01438 0.000001000.00000 85 A56 0.03244 -0.02287 0.000001000.00000 86 A57 0.00384 -0.00786 0.000001000.00000 87 A58 -0.00123 0.00775 0.000001000.00000 88 A59 -0.00259 0.00027 0.000001000.00000 89 D1 -0.01610 0.01364 0.000001000.00000 90 D2 -0.01441 0.02451 0.000001000.00000 91 D3 -0.01853 0.00771 0.000001000.00000 92 D4 -0.01684 0.01859 0.000001000.00000 93 D5 -0.12042 0.09447 0.000001000.00000 94 D6 0.00040 0.02323 0.000001000.00000 95 D7 0.04713 -0.06159 0.000001000.00000 96 D8 -0.11707 0.09921 0.000001000.00000 97 D9 0.00375 0.02797 0.000001000.00000 98 D10 0.05047 -0.05684 0.000001000.00000 99 D11 -0.00199 0.01504 0.000001000.00000 100 D12 0.10885 -0.09727 0.000001000.00000 101 D13 0.10889 -0.09762 0.000001000.00000 102 D14 0.00058 0.02491 0.000001000.00000 103 D15 0.11143 -0.08740 0.000001000.00000 104 D16 0.11146 -0.08775 0.000001000.00000 105 D17 0.02502 -0.00501 0.000001000.00000 106 D18 0.02916 0.00237 0.000001000.00000 107 D19 -0.08562 0.10933 0.000001000.00000 108 D20 -0.08148 0.11672 0.000001000.00000 109 D21 -0.07024 0.03801 0.000001000.00000 110 D22 -0.07094 0.05485 0.000001000.00000 111 D23 -0.07227 0.06712 0.000001000.00000 112 D24 0.03598 -0.07316 0.000001000.00000 113 D25 0.03527 -0.05632 0.000001000.00000 114 D26 0.03394 -0.04406 0.000001000.00000 115 D27 -0.09985 0.08834 0.000001000.00000 116 D28 -0.10056 0.10518 0.000001000.00000 117 D29 -0.10189 0.11745 0.000001000.00000 118 D30 -0.01987 0.02035 0.000001000.00000 119 D31 0.00201 0.00313 0.000001000.00000 120 D32 0.00211 0.00529 0.000001000.00000 121 D33 0.00427 -0.00038 0.000001000.00000 122 D34 0.02616 -0.01760 0.000001000.00000 123 D35 0.02626 -0.01545 0.000001000.00000 124 D36 0.00682 -0.01151 0.000001000.00000 125 D37 0.02871 -0.02873 0.000001000.00000 126 D38 0.02881 -0.02658 0.000001000.00000 127 D39 0.00372 0.00141 0.000001000.00000 128 D40 0.02487 -0.00956 0.000001000.00000 129 D41 -0.00789 0.01180 0.000001000.00000 130 D42 -0.00840 0.00325 0.000001000.00000 131 D43 0.00081 -0.00678 0.000001000.00000 132 D44 -0.05160 0.01912 0.000001000.00000 133 D45 -0.04685 0.03061 0.000001000.00000 134 D46 -0.04668 0.03615 0.000001000.00000 135 D47 -0.05502 0.03928 0.000001000.00000 136 D48 -0.05028 0.05076 0.000001000.00000 137 D49 -0.05011 0.05631 0.000001000.00000 138 D50 -0.04881 0.02653 0.000001000.00000 139 D51 -0.04406 0.03802 0.000001000.00000 140 D52 -0.04389 0.04357 0.000001000.00000 141 D53 -0.00861 -0.00149 0.000001000.00000 142 D54 0.00502 -0.01759 0.000001000.00000 143 D55 -0.00042 -0.00320 0.000001000.00000 144 D56 0.05903 -0.05802 0.000001000.00000 145 D57 0.05427 -0.06251 0.000001000.00000 146 D58 0.14373 -0.12035 0.000001000.00000 147 D59 0.03091 -0.05486 0.000001000.00000 148 D60 -0.00024 -0.00871 0.000001000.00000 149 D61 0.14403 -0.10100 0.000001000.00000 150 D62 0.03121 -0.03552 0.000001000.00000 151 D63 0.00007 0.01064 0.000001000.00000 152 D64 0.14139 -0.09643 0.000001000.00000 153 D65 0.02857 -0.03095 0.000001000.00000 154 D66 -0.00258 0.01521 0.000001000.00000 155 D67 0.01057 -0.01238 0.000001000.00000 156 D68 0.00657 0.00441 0.000001000.00000 157 D69 -0.00358 -0.00365 0.000001000.00000 158 D70 -0.04733 0.03468 0.000001000.00000 159 D71 -0.05134 0.05147 0.000001000.00000 160 D72 -0.06148 0.04340 0.000001000.00000 161 D73 0.01946 -0.03947 0.000001000.00000 162 D74 0.01546 -0.02267 0.000001000.00000 163 D75 0.00531 -0.03074 0.000001000.00000 164 D76 -0.00421 0.00344 0.000001000.00000 165 D77 0.08867 -0.12150 0.000001000.00000 166 D78 -0.03563 0.02059 0.000001000.00000 167 D79 -0.08933 0.08199 0.000001000.00000 168 D80 -0.09112 0.08086 0.000001000.00000 169 D81 0.00355 -0.04295 0.000001000.00000 170 D82 -0.12075 0.09914 0.000001000.00000 171 D83 0.03208 0.00888 0.000001000.00000 172 D84 0.03030 0.00775 0.000001000.00000 173 D85 0.12497 -0.11606 0.000001000.00000 174 D86 0.00067 0.02603 0.000001000.00000 175 D87 -0.01086 0.02127 0.000001000.00000 176 D88 -0.01185 0.01183 0.000001000.00000 177 D89 0.14623 -0.14036 0.000001000.00000 178 D90 0.12062 -0.08573 0.000001000.00000 179 D91 0.11963 -0.09517 0.000001000.00000 180 D92 0.02577 -0.06923 0.000001000.00000 181 D93 0.00017 -0.01459 0.000001000.00000 182 D94 -0.00083 -0.02403 0.000001000.00000 183 D95 -0.07759 0.04603 0.000001000.00000 184 D96 -0.07867 0.06069 0.000001000.00000 185 D97 -0.07081 0.05639 0.000001000.00000 186 D98 -0.07190 0.07104 0.000001000.00000 187 D99 -0.00017 -0.04391 0.000001000.00000 188 D100 -0.00125 -0.02926 0.000001000.00000 189 D101 -0.11715 0.08841 0.000001000.00000 190 D102 -0.11823 0.10306 0.000001000.00000 191 D103 0.03354 -0.04269 0.000001000.00000 192 D104 0.00198 0.01850 0.000001000.00000 193 D105 0.03274 -0.03135 0.000001000.00000 194 D106 0.00119 0.02984 0.000001000.00000 195 D107 -0.00155 -0.00302 0.000001000.00000 196 D108 -0.00076 0.00458 0.000001000.00000 RFO step: Lambda0=1.067248665D-02 Lambda=-2.58692122D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.03842943 RMS(Int)= 0.00086296 Iteration 2 RMS(Cart)= 0.00079119 RMS(Int)= 0.00045685 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00045685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07463 0.00019 0.00000 0.00161 0.00161 2.07624 R2 2.71918 0.00206 0.00000 -0.00598 -0.00605 2.71312 R3 2.57432 -0.01345 0.00000 -0.00424 -0.00458 2.56974 R4 2.07400 0.00026 0.00000 0.00091 0.00091 2.07492 R5 2.58452 -0.01035 0.00000 -0.00326 -0.00300 2.58151 R6 2.05659 0.00632 0.00000 0.00774 0.00783 2.06443 R7 2.81861 -0.00117 0.00000 -0.00102 -0.00093 2.81768 R8 4.12359 0.01607 0.00000 0.02103 0.02162 4.14521 R9 4.35522 0.01308 0.00000 0.09319 0.09335 4.44857 R10 4.23455 0.00325 0.00000 0.05597 0.05577 4.29032 R11 2.08249 0.01524 0.00000 0.01599 0.01638 2.09887 R12 2.12836 0.00168 0.00000 -0.00032 -0.00032 2.12804 R13 2.84652 0.00780 0.00000 0.01102 0.01162 2.85815 R14 5.04659 0.00206 0.00000 0.07433 0.07482 5.12141 R15 5.45814 0.00788 0.00000 0.15782 0.15746 5.61560 R16 2.12447 0.00172 0.00000 0.00062 0.00062 2.12510 R17 2.12234 -0.00176 0.00000 0.00237 0.00234 2.12468 R18 2.79421 0.00164 0.00000 0.00705 0.00765 2.80186 R19 2.08998 -0.00117 0.00000 -0.00310 -0.00310 2.08687 R20 5.29580 0.01783 0.00000 -0.14189 -0.14288 5.15292 R21 2.07301 -0.00579 0.00000 -0.00536 -0.00536 2.06765 R22 2.60646 -0.01252 0.00000 -0.01181 -0.01209 2.59438 R23 2.84849 -0.00806 0.00000 -0.01588 -0.01604 2.83245 R24 2.08215 -0.00609 0.00000 -0.00747 -0.00750 2.07466 R25 2.83315 -0.00417 0.00000 -0.00029 -0.00023 2.83292 R26 2.30044 -0.00067 0.00000 0.00051 0.00051 2.30095 R27 2.66399 -0.00566 0.00000 -0.00268 -0.00283 2.66116 R28 2.67732 -0.00681 0.00000 -0.00477 -0.00490 2.67242 R29 2.30090 0.00206 0.00000 0.00119 0.00119 2.30209 A1 2.08298 -0.00235 0.00000 -0.00350 -0.00355 2.07943 A2 2.12629 -0.00135 0.00000 -0.00306 -0.00310 2.12318 A3 2.07181 0.00368 0.00000 0.00600 0.00607 2.07787 A4 2.08340 -0.00090 0.00000 -0.00206 -0.00252 2.08088 A5 2.07048 0.00038 0.00000 -0.00049 0.00006 2.07055 A6 2.12746 0.00033 0.00000 0.00080 0.00030 2.12776 A7 2.09910 0.00151 0.00000 0.00334 0.00380 2.10290 A8 2.09113 0.00154 0.00000 0.00179 0.00114 2.09228 A9 1.91653 -0.00414 0.00000 -0.05692 -0.05669 1.85984 A10 2.01045 -0.00038 0.00000 0.00327 0.00317 2.01362 A11 1.43682 -0.00171 0.00000 0.03728 0.03713 1.47396 A12 1.72045 -0.00037 0.00000 0.00611 0.00589 1.72634 A13 1.21777 0.00180 0.00000 -0.03060 -0.03026 1.18751 A14 1.51762 -0.00021 0.00000 -0.03560 -0.03528 1.48234 A15 1.94127 -0.00073 0.00000 -0.00022 -0.00043 1.94085 A16 1.84409 0.00016 0.00000 -0.00238 -0.00249 1.84160 A17 2.00865 -0.00145 0.00000 -0.00262 -0.00291 2.00574 A18 1.87278 0.00170 0.00000 0.00615 0.00604 1.87881 A19 1.89151 0.00023 0.00000 -0.00732 -0.00688 1.88463 A20 1.90033 0.00035 0.00000 0.00760 0.00783 1.90816 A21 2.52072 -0.00062 0.00000 -0.02099 -0.02049 2.50023 A22 3.88697 0.00065 0.00000 0.02933 0.02956 3.91653 A23 1.70469 0.00069 0.00000 -0.02220 -0.02194 1.68275 A24 1.90023 0.00078 0.00000 0.00616 0.00622 1.90645 A25 1.92444 0.00178 0.00000 -0.00978 -0.00999 1.91446 A26 1.98099 -0.00143 0.00000 0.00231 0.00253 1.98352 A27 1.86088 -0.00222 0.00000 -0.00771 -0.00764 1.85324 A28 1.87942 0.00202 0.00000 0.00422 0.00396 1.88338 A29 1.91344 -0.00099 0.00000 0.00452 0.00455 1.91799 A30 2.15559 -0.00030 0.00000 -0.00776 -0.00847 2.14712 A31 2.11623 0.00092 0.00000 -0.00141 -0.00378 2.11245 A32 1.54927 -0.00253 0.00000 -0.00502 -0.00543 1.54383 A33 1.94888 0.00087 0.00000 0.02035 0.02297 1.97185 A34 1.34322 0.00149 0.00000 0.05414 0.05474 1.39796 A35 2.16155 -0.00270 0.00000 -0.07824 -0.07916 2.08239 A36 1.34084 -0.00277 0.00000 0.00328 0.00393 1.34477 A37 2.06547 -0.00230 0.00000 -0.02269 -0.02327 2.04220 A38 1.73287 0.00125 0.00000 -0.00383 -0.00402 1.72885 A39 2.21923 -0.00058 0.00000 0.00217 0.00209 2.22132 A40 2.12560 -0.00045 0.00000 -0.00463 -0.00484 2.12076 A41 1.85110 0.00265 0.00000 0.01159 0.01168 1.86279 A42 1.58127 0.00344 0.00000 0.04772 0.04788 1.62915 A43 1.56474 -0.00353 0.00000 -0.01580 -0.01622 1.54852 A44 1.93094 -0.00133 0.00000 -0.02556 -0.02551 1.90543 A45 2.06806 0.00336 0.00000 0.04109 0.04104 2.10910 A46 1.74045 -0.00117 0.00000 -0.02347 -0.02320 1.71725 A47 2.21291 0.00155 0.00000 0.00666 0.00694 2.21985 A48 1.90302 -0.00180 0.00000 -0.00911 -0.00904 1.89398 A49 2.10129 0.00101 0.00000 0.00072 0.00037 2.10165 A50 2.35835 -0.00056 0.00000 -0.00135 -0.00127 2.35708 A51 1.88000 0.00114 0.00000 0.00288 0.00264 1.88264 A52 2.04300 -0.00045 0.00000 -0.00083 -0.00074 2.04226 A53 1.13271 -0.00090 0.00000 -0.01704 -0.01689 1.11582 A54 1.88360 -0.00234 0.00000 -0.00224 -0.00208 1.88152 A55 1.35044 0.00148 0.00000 0.00555 0.00525 1.35569 A56 2.08126 0.00008 0.00000 0.00897 0.00896 2.09022 A57 1.90137 0.00040 0.00000 -0.00247 -0.00259 1.89879 A58 2.35292 0.00126 0.00000 0.00229 0.00236 2.35528 A59 2.02870 -0.00164 0.00000 0.00011 0.00015 2.02886 D1 0.05364 0.00125 0.00000 -0.00149 -0.00164 0.05201 D2 3.13117 -0.00187 0.00000 -0.03179 -0.03176 3.09941 D3 -3.01953 0.00160 0.00000 0.00767 0.00747 -3.01206 D4 0.05800 -0.00152 0.00000 -0.02263 -0.02265 0.03534 D5 2.78966 0.00341 0.00000 0.00635 0.00643 2.79609 D6 0.05184 -0.00140 0.00000 -0.03279 -0.03317 0.01867 D7 -2.21164 0.00353 0.00000 0.07055 0.07075 -2.14089 D8 -0.42213 0.00303 0.00000 -0.00306 -0.00291 -0.42504 D9 3.12324 -0.00178 0.00000 -0.04219 -0.04252 3.08072 D10 0.85976 0.00315 0.00000 0.06115 0.06140 0.92116 D11 -3.12991 0.00593 0.00000 0.04366 0.04349 -3.08642 D12 0.45712 -0.00079 0.00000 0.02138 0.02141 0.47854 D13 -1.51326 0.00193 0.00000 0.05627 0.05569 -1.45758 D14 -0.05409 0.00268 0.00000 0.01245 0.01241 -0.04167 D15 -2.75023 -0.00403 0.00000 -0.00984 -0.00967 -2.75990 D16 1.56256 -0.00132 0.00000 0.02506 0.02461 1.58717 D17 1.89364 -0.00570 0.00000 -0.04454 -0.04412 1.84952 D18 1.49761 -0.00391 0.00000 -0.03704 -0.03691 1.46071 D19 -1.67384 0.00116 0.00000 -0.02359 -0.02349 -1.69732 D20 -2.06986 0.00296 0.00000 -0.01610 -0.01628 -2.08614 D21 -2.76747 0.00565 0.00000 0.02331 0.02318 -2.74428 D22 1.48907 0.00391 0.00000 0.01750 0.01767 1.50673 D23 -0.60800 0.00423 0.00000 0.01120 0.01133 -0.59667 D24 0.79792 -0.00117 0.00000 0.00207 0.00200 0.79992 D25 -1.22873 -0.00291 0.00000 -0.00374 -0.00352 -1.23225 D26 2.95739 -0.00260 0.00000 -0.01004 -0.00986 2.94753 D27 -0.69443 0.00094 0.00000 -0.04252 -0.04248 -0.73691 D28 -2.72108 -0.00079 0.00000 -0.04834 -0.04800 -2.76908 D29 1.46503 -0.00048 0.00000 -0.05464 -0.05434 1.41070 D30 1.02777 -0.00004 0.00000 -0.01050 -0.00944 1.01833 D31 -1.18511 -0.00156 0.00000 -0.01704 -0.01626 -1.20137 D32 2.95878 -0.00079 0.00000 -0.00486 -0.00446 2.95432 D33 3.11304 0.00078 0.00000 0.00286 0.00305 3.11608 D34 0.90015 -0.00074 0.00000 -0.00368 -0.00377 0.89639 D35 -1.23914 0.00003 0.00000 0.00850 0.00803 -1.23111 D36 -1.17250 0.00025 0.00000 0.00958 0.01023 -1.16227 D37 2.89780 -0.00127 0.00000 0.00305 0.00342 2.90122 D38 0.75850 -0.00050 0.00000 0.01523 0.01521 0.77372 D39 -0.03249 0.00083 0.00000 0.00254 0.00283 -0.02966 D40 2.02699 -0.00059 0.00000 -0.00546 -0.00562 2.02137 D41 1.36718 -0.00313 0.00000 0.00235 0.00240 1.36957 D42 -2.90706 -0.00235 0.00000 0.00292 0.00267 -2.90439 D43 -0.85756 -0.00091 0.00000 0.01133 0.01150 -0.84606 D44 2.34451 -0.00080 0.00000 -0.02417 -0.02410 2.32041 D45 -1.90286 -0.00201 0.00000 -0.03544 -0.03536 -1.93822 D46 0.25159 -0.00299 0.00000 -0.03531 -0.03519 0.21640 D47 -1.75312 -0.00266 0.00000 -0.03231 -0.03227 -1.78539 D48 0.28270 -0.00387 0.00000 -0.04357 -0.04353 0.23917 D49 2.43715 -0.00485 0.00000 -0.04344 -0.04336 2.39379 D50 0.27865 -0.00033 0.00000 -0.02490 -0.02465 0.25400 D51 2.31447 -0.00154 0.00000 -0.03616 -0.03591 2.27856 D52 -1.81427 -0.00251 0.00000 -0.03603 -0.03574 -1.85001 D53 -0.65336 0.00024 0.00000 0.00779 0.00802 -0.64535 D54 1.52024 -0.00005 0.00000 0.02624 0.02692 1.54716 D55 -2.66037 0.00166 0.00000 0.01092 0.01090 -2.64947 D56 -0.76050 -0.00150 0.00000 0.00386 0.00374 -0.75675 D57 1.58899 0.00083 0.00000 0.01182 0.01180 1.60079 D58 0.24346 -0.00122 0.00000 0.03126 0.03115 0.27461 D59 3.01527 0.00323 0.00000 0.06330 0.06304 3.07832 D60 -1.14652 0.00078 0.00000 -0.00395 -0.00304 -1.14956 D61 -1.86124 -0.00271 0.00000 0.01913 0.01890 -1.84234 D62 0.91057 0.00174 0.00000 0.05117 0.05080 0.96137 D63 3.03196 -0.00071 0.00000 -0.01608 -0.01528 3.01668 D64 2.40392 -0.00067 0.00000 0.02358 0.02338 2.42730 D65 -1.10745 0.00377 0.00000 0.05562 0.05528 -1.05218 D66 1.01393 0.00132 0.00000 -0.01163 -0.01080 1.00313 D67 1.17323 0.00050 0.00000 -0.00586 -0.00519 1.16804 D68 -1.01442 0.00276 0.00000 -0.00779 -0.00739 -1.02181 D69 -3.00406 -0.00032 0.00000 -0.00978 -0.00927 -3.01333 D70 -2.93052 0.00066 0.00000 -0.02262 -0.02174 -2.95226 D71 1.16501 0.00291 0.00000 -0.02456 -0.02394 1.14107 D72 -0.82462 -0.00016 0.00000 -0.02655 -0.02582 -0.85045 D73 -1.05408 0.00273 0.00000 0.03845 0.03709 -1.01699 D74 3.04146 0.00499 0.00000 0.03651 0.03489 3.07635 D75 1.05182 0.00191 0.00000 0.03452 0.03301 1.08483 D76 0.04630 -0.00260 0.00000 -0.00814 -0.00757 0.03874 D77 1.61737 -0.00442 0.00000 0.00789 0.00848 1.62585 D78 -1.91044 -0.00219 0.00000 0.00258 0.00312 -1.90732 D79 -1.60839 0.00347 0.00000 0.00425 0.00445 -1.60394 D80 -1.59318 0.00308 0.00000 0.00288 0.00296 -1.59022 D81 -0.03732 0.00165 0.00000 0.02029 0.02049 -0.01683 D82 2.71806 0.00388 0.00000 0.01498 0.01513 2.73319 D83 1.97048 -0.00040 0.00000 -0.01648 -0.01649 1.95400 D84 1.98569 -0.00079 0.00000 -0.01786 -0.01797 1.96772 D85 -2.74164 -0.00223 0.00000 -0.00045 -0.00044 -2.74208 D86 0.01375 0.00000 0.00000 -0.00576 -0.00580 0.00794 D87 2.19915 -0.00120 0.00000 -0.02069 -0.02139 2.17776 D88 -0.91990 -0.00200 0.00000 -0.01670 -0.01721 -0.93711 D89 2.55482 -0.00257 0.00000 0.00379 0.00374 2.55856 D90 -2.68447 -0.00375 0.00000 -0.01939 -0.01945 -2.70392 D91 0.47967 -0.00455 0.00000 -0.01540 -0.01527 0.46440 D92 -0.99511 0.00095 0.00000 0.02494 0.02500 -0.97011 D93 0.04878 -0.00023 0.00000 0.00175 0.00181 0.05060 D94 -3.07026 -0.00103 0.00000 0.00574 0.00599 -3.06428 D95 1.28697 -0.00007 0.00000 -0.01920 -0.01926 1.26772 D96 -1.78490 -0.00240 0.00000 -0.03237 -0.03242 -1.81732 D97 0.82141 0.00012 0.00000 -0.00937 -0.00953 0.81188 D98 -2.25046 -0.00221 0.00000 -0.02255 -0.02269 -2.27315 D99 3.00001 0.00255 0.00000 0.02109 0.02109 3.02110 D100 -0.07186 0.00022 0.00000 0.00791 0.00793 -0.06393 D101 -0.49886 0.00480 0.00000 0.01791 0.01806 -0.48080 D102 2.71245 0.00248 0.00000 0.00474 0.00490 2.71736 D103 1.39462 0.00471 0.00000 0.03299 0.03294 1.42756 D104 0.10104 -0.00049 0.00000 -0.00652 -0.00654 0.09450 D105 -1.69176 0.00289 0.00000 0.02261 0.02256 -1.66919 D106 -2.98533 -0.00231 0.00000 -0.01690 -0.01692 -3.00225 D107 -0.09417 0.00054 0.00000 0.00344 0.00341 -0.09076 D108 3.02959 0.00121 0.00000 0.00032 0.00016 3.02975 Item Value Threshold Converged? Maximum Force 0.017827 0.000450 NO RMS Force 0.003706 0.000300 NO Maximum Displacement 0.200888 0.001800 NO RMS Displacement 0.038535 0.001200 NO Predicted change in Energy=-6.290164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.077010 1.862456 1.475817 2 6 0 0.781689 1.179774 1.536772 3 6 0 0.600711 -0.121389 2.116016 4 1 0 -0.401854 -0.428394 2.441919 5 6 0 1.662752 -0.980228 2.141206 6 1 0 1.545650 -1.995297 2.527680 7 6 0 3.052888 -0.441814 2.170585 8 1 0 3.780853 -1.188035 1.787422 9 1 0 3.284884 -0.265916 3.258407 10 6 0 3.254414 0.844725 1.401327 11 1 0 3.830975 1.570557 2.038007 12 1 0 3.890597 0.648662 0.495261 13 6 0 1.987635 1.500016 0.996106 14 1 0 2.145950 2.469457 0.491472 15 1 0 1.029164 -0.160617 -0.906257 16 6 0 1.838206 -0.774948 -0.499783 17 6 0 1.719834 -1.961666 0.180291 18 1 0 0.791869 -2.486154 0.443141 19 6 0 3.007108 -2.718057 0.045584 20 8 0 3.459548 -3.741483 0.525654 21 8 0 3.854834 -1.980488 -0.803207 22 6 0 3.212758 -0.755228 -1.097127 23 8 0 3.865935 0.057794 -1.726733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.098697 0.000000 3 C 2.191986 1.435723 0.000000 4 H 2.507363 2.192320 1.097998 0.000000 5 C 3.398583 2.409817 1.366078 2.158135 0.000000 6 H 4.315287 3.412713 2.138670 2.501062 1.092447 7 C 3.948243 2.861749 2.473625 3.465407 1.491051 8 H 4.928053 3.829403 3.370313 4.301215 2.157475 9 H 4.360038 3.364525 2.920741 3.779562 2.095159 10 C 3.484210 2.498994 2.913125 4.008985 2.532047 11 H 3.958991 3.114818 3.647379 4.698488 3.349380 12 H 4.263413 3.321465 3.747423 4.834735 3.213365 13 C 2.150406 1.359845 2.409711 3.393935 2.751075 14 H 2.505781 2.148754 3.426279 4.323550 3.854274 15 H 3.315226 2.797550 3.052745 3.651000 3.218731 16 C 3.811424 3.014087 2.966638 3.713702 2.654760 17 C 4.419384 3.548070 2.895875 3.459400 2.193552 18 H 4.553217 3.825593 2.902959 3.107164 2.430983 19 C 5.704249 4.729611 4.101235 4.754577 3.036277 20 O 6.694340 5.693159 4.879271 5.436824 3.669198 21 O 5.951602 4.990689 4.750520 5.573081 3.804644 22 C 4.928984 4.073298 4.189133 5.069230 3.597214 23 O 5.390728 4.628378 5.045842 5.985655 4.570828 6 7 8 9 10 6 H 0.000000 7 C 2.193763 0.000000 8 H 2.489134 1.110673 0.000000 9 H 2.559230 1.126108 1.805571 0.000000 10 C 3.500610 1.512466 2.135022 2.164070 0.000000 11 H 4.263544 2.161627 2.770404 2.271613 1.124552 12 H 4.076766 2.167396 2.248373 2.972931 1.124332 13 C 3.841651 2.506964 3.326775 3.149505 1.482680 14 H 4.943736 3.481013 4.210658 4.054056 2.167091 15 H 3.927433 3.693439 3.985384 4.737488 3.359672 16 C 3.277251 2.952507 3.029162 4.059062 2.871098 17 C 2.354083 2.836945 2.725651 3.847045 3.423696 18 H 2.270337 3.503655 3.525086 4.366956 4.251706 19 C 2.969688 3.114324 2.444105 4.051221 3.820028 20 O 3.274184 3.709311 2.866250 4.424705 4.673562 21 O 4.053068 3.442975 2.710132 4.445370 3.633497 22 C 4.178068 3.286599 2.971646 4.383527 2.967129 23 O 5.262978 4.012449 3.729426 5.029318 3.282983 11 12 13 14 15 11 H 0.000000 12 H 1.798197 0.000000 13 C 2.118594 2.144042 0.000000 14 H 2.457458 2.521726 1.104326 0.000000 15 H 4.417669 3.287398 2.700991 3.180903 0.000000 16 C 3.989098 2.688696 2.726806 3.406385 1.094154 17 C 4.514934 3.409579 3.566583 4.462428 2.213908 18 H 5.313819 4.408164 4.198235 5.137504 2.699131 19 C 4.800075 3.509638 4.442404 5.277377 3.370276 20 O 5.535607 4.411360 5.464537 6.348424 4.558480 21 O 4.547856 2.932529 4.340261 4.939482 3.362583 22 C 3.952282 2.228469 3.311899 3.749709 2.271140 23 O 4.057456 2.299346 3.608582 3.700662 2.961107 16 17 18 19 20 16 C 0.000000 17 C 1.372885 0.000000 18 H 2.216338 1.097861 0.000000 19 C 2.332258 1.499115 2.262546 0.000000 20 O 3.532789 2.512693 2.949436 1.217609 0.000000 21 O 2.369004 2.350712 3.345271 1.408224 2.241256 22 C 1.498867 2.305669 3.351005 2.280522 3.407645 23 O 2.512081 3.510087 4.542016 3.403534 4.435415 21 22 23 21 O 0.000000 22 C 1.414183 0.000000 23 O 2.237771 1.218215 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.562174 0.271896 -1.271648 2 6 0 -2.701873 0.073885 -0.617576 3 6 0 -2.143786 -1.248321 -0.577444 4 1 0 -2.554914 -2.023990 -1.236921 5 6 0 -1.043544 -1.471132 0.201012 6 1 0 -0.563424 -2.452330 0.214217 7 6 0 -0.801778 -0.625294 1.404897 8 1 0 0.271542 -0.630435 1.690467 9 1 0 -1.379146 -1.115409 2.238296 10 6 0 -1.242279 0.815347 1.270490 11 1 0 -1.825182 1.111358 2.185486 12 1 0 -0.340460 1.486229 1.242840 13 6 0 -2.095673 1.068140 0.084675 14 1 0 -2.463093 2.108208 0.031778 15 1 0 -0.365909 0.803813 -1.972848 16 6 0 0.244718 0.414561 -1.152610 17 6 0 0.697529 -0.871371 -0.990887 18 1 0 0.510392 -1.728692 -1.650642 19 6 0 1.910438 -0.841832 -0.110361 20 8 0 2.613041 -1.684781 0.417234 21 8 0 2.207112 0.505652 0.171359 22 6 0 1.175239 1.300009 -0.380136 23 8 0 1.214649 2.489803 -0.121516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2870422 0.7743405 0.6114475 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 464.2997609548 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.013872 0.001157 0.010298 Ang= -1.98 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) = -0.448325900708E-01 A.U. after 13 cycles NFock= 12 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 1 -0.001288013 -0.001634708 -0.002694942 2 6 0.009689333 -0.000128462 -0.008511602 3 6 0.005734893 -0.006296941 -0.002255493 4 1 -0.000867848 -0.000498307 -0.002263823 5 6 -0.004902940 0.021108266 0.040681100 6 1 -0.000324645 -0.007487732 0.004214055 7 6 -0.002936262 -0.000151406 0.002310940 8 1 0.004810836 -0.007807549 -0.000209728 9 1 0.001762497 -0.000475085 0.000667839 10 6 -0.003426763 -0.000541588 -0.004984413 11 1 -0.000059060 0.001146220 0.000428836 12 1 0.002347377 0.003912446 0.002679517 13 6 -0.003513165 0.016825970 0.022120348 14 1 -0.003636546 -0.003283529 -0.005905062 15 1 0.004689372 0.007061441 0.010025601 16 6 0.001940764 -0.027897990 -0.028998850 17 6 -0.010287834 -0.004648230 -0.035078117 18 1 0.003291634 0.002548976 0.005122689 19 6 0.002191627 0.009422045 0.005887957 20 8 -0.001716853 -0.001559132 -0.002929311 21 8 -0.000083736 0.001144643 0.001386376 22 6 -0.003484156 0.000811997 0.003077184 23 8 0.000069487 -0.001571345 -0.004771101 ------------------------------------------------------------------- Cartesian Forces: Max 0.040681100 RMS 0.009972362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014072857 RMS 0.002765372 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 --- -0.01966 0.00088 0.00193 0.00544 0.00677 Eigenvalues --- 0.00763 0.00881 0.01024 0.01163 0.01343 Eigenvalues --- 0.01676 0.01741 0.01841 0.02124 0.02287 Eigenvalues --- 0.02477 0.02547 0.02882 0.02983 0.03041 Eigenvalues --- 0.03254 0.03381 0.03718 0.03805 0.04064 Eigenvalues --- 0.04239 0.04370 0.04948 0.06657 0.07542 Eigenvalues --- 0.08304 0.08604 0.08692 0.10732 0.11125 Eigenvalues --- 0.11518 0.12471 0.14177 0.14704 0.19325 Eigenvalues --- 0.22655 0.25782 0.28227 0.29073 0.30661 Eigenvalues --- 0.31363 0.32227 0.33146 0.33178 0.34285 Eigenvalues --- 0.34517 0.35282 0.36227 0.36569 0.37890 Eigenvalues --- 0.41150 0.42702 0.45876 0.48727 0.50535 Eigenvalues --- 0.63588 1.16813 1.180871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 D89 A13 R15 1 0.51954 0.39753 -0.16099 0.14858 -0.13674 D77 A14 D85 A11 D20 1 -0.13544 0.13466 -0.13421 -0.12972 0.12883 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00151 -0.00147 0.02041 -0.01966 2 R2 -0.02439 0.05971 -0.00149 0.00088 3 R3 0.03441 -0.04613 0.00338 0.00193 4 R4 -0.00148 -0.00028 0.00573 0.00544 5 R5 0.03979 -0.06543 0.01344 0.00677 6 R6 0.00478 -0.00045 0.00892 0.00763 7 R7 0.01421 -0.01522 0.00645 0.00881 8 R8 -0.15483 0.39753 0.00205 0.01024 9 R9 0.07374 0.10405 0.00016 0.01163 10 R10 0.15870 -0.02244 0.00541 0.01343 11 R11 0.00732 0.00503 -0.00733 0.01676 12 R12 -0.00163 0.00192 0.00081 0.01741 13 R13 0.00273 -0.00035 -0.00034 0.01841 14 R14 0.28520 0.01606 0.00132 0.02124 15 R15 0.35993 -0.13674 0.00016 0.02287 16 R16 -0.00106 -0.00015 0.00306 0.02477 17 R17 -0.00170 -0.00261 0.00069 0.02547 18 R18 0.01591 -0.01081 0.00069 0.02882 19 R19 0.00402 -0.00064 -0.00464 0.02983 20 R20 -0.44617 0.51954 0.00093 0.03041 21 R21 0.00703 0.00142 -0.00240 0.03254 22 R22 0.04123 -0.07431 0.00082 0.03381 23 R23 -0.00170 0.02959 0.00040 0.03718 24 R24 0.00531 -0.00709 0.00073 0.03805 25 R25 0.00059 -0.00376 -0.00084 0.04064 26 R26 0.00075 -0.00246 0.00110 0.04239 27 R27 -0.00277 0.00665 0.00400 0.04370 28 R28 -0.00437 -0.00199 -0.00624 0.04948 29 R29 0.00071 -0.00503 -0.00127 0.06657 30 A1 0.01716 -0.01687 -0.00531 0.07542 31 A2 -0.00551 0.01414 -0.00241 0.08304 32 A3 -0.01136 0.00258 0.00137 0.08604 33 A4 0.01460 -0.02281 0.00970 0.08692 34 A5 -0.00537 0.00670 -0.00056 0.10732 35 A6 -0.00884 0.01536 0.00096 0.11125 36 A7 -0.00881 0.02193 0.00080 0.11518 37 A8 -0.02681 0.02692 -0.00212 0.12471 38 A9 -0.02908 0.04623 0.00132 0.14177 39 A10 -0.00654 0.00127 0.00327 0.14704 40 A11 0.10930 -0.12972 -0.00210 0.19325 41 A12 0.03139 -0.04945 -0.00357 0.22655 42 A13 -0.10741 0.14858 -0.00048 0.25782 43 A14 -0.10906 0.13466 -0.00058 0.28227 44 A15 -0.00090 0.00235 0.00450 0.29073 45 A16 -0.00064 -0.00266 -0.00362 0.30661 46 A17 -0.01044 0.00668 -0.00631 0.31363 47 A18 0.00030 -0.01140 0.00201 0.32227 48 A19 0.00529 0.01092 0.00457 0.33146 49 A20 0.00698 -0.00792 0.00466 0.33178 50 A21 -0.05748 0.03646 0.00574 0.34285 51 A22 0.10249 -0.09221 -0.00063 0.34517 52 A23 -0.07535 0.07435 -0.00354 0.35282 53 A24 0.00334 -0.00770 -0.00166 0.36227 54 A25 -0.00259 0.00815 0.00097 0.36569 55 A26 -0.00121 0.00619 0.01088 0.37890 56 A27 0.00416 0.00295 0.00270 0.41150 57 A28 -0.00489 -0.00778 -0.00283 0.42702 58 A29 0.00157 -0.00235 -0.00467 0.45876 59 A30 -0.02535 0.01743 -0.00559 0.48727 60 A31 -0.01561 -0.00314 -0.00160 0.50535 61 A32 0.04984 -0.02214 -0.00424 0.63588 62 A33 0.00430 0.01361 0.00154 1.16813 63 A34 0.10753 -0.09542 -0.00070 1.18087 64 A35 -0.05991 0.04276 0.000001000.00000 65 A36 0.09475 -0.10782 0.000001000.00000 66 A37 -0.02703 0.05687 0.000001000.00000 67 A38 0.04384 -0.02314 0.000001000.00000 68 A39 -0.03402 0.02443 0.000001000.00000 69 A40 -0.00990 0.00849 0.000001000.00000 70 A41 -0.00586 0.00171 0.000001000.00000 71 A42 0.06830 -0.09988 0.000001000.00000 72 A43 0.03745 -0.06052 0.000001000.00000 73 A44 0.00714 0.01787 0.000001000.00000 74 A45 0.06645 -0.11885 0.000001000.00000 75 A46 -0.00304 0.03407 0.000001000.00000 76 A47 -0.02404 0.02260 0.000001000.00000 77 A48 -0.00701 0.02036 0.000001000.00000 78 A49 -0.01498 0.01576 0.000001000.00000 79 A50 -0.00141 0.00777 0.000001000.00000 80 A51 0.00211 -0.00772 0.000001000.00000 81 A52 -0.00060 -0.00069 0.000001000.00000 82 A53 -0.04672 0.03357 0.000001000.00000 83 A54 0.00760 -0.00680 0.000001000.00000 84 A55 -0.02045 -0.02135 0.000001000.00000 85 A56 0.03363 -0.01282 0.000001000.00000 86 A57 0.00318 -0.00839 0.000001000.00000 87 A58 -0.00121 0.00446 0.000001000.00000 88 A59 -0.00194 0.00418 0.000001000.00000 89 D1 -0.01584 0.01517 0.000001000.00000 90 D2 -0.01180 0.00731 0.000001000.00000 91 D3 -0.01980 0.01672 0.000001000.00000 92 D4 -0.01576 0.00885 0.000001000.00000 93 D5 -0.12441 0.09742 0.000001000.00000 94 D6 -0.00070 -0.00003 0.000001000.00000 95 D7 0.04323 -0.03559 0.000001000.00000 96 D8 -0.11930 0.09439 0.000001000.00000 97 D9 0.00440 -0.00306 0.000001000.00000 98 D10 0.04833 -0.03862 0.000001000.00000 99 D11 -0.00442 0.04816 0.000001000.00000 100 D12 0.11127 -0.08782 0.000001000.00000 101 D13 0.10694 -0.07307 0.000001000.00000 102 D14 0.00106 0.03790 0.000001000.00000 103 D15 0.11674 -0.09808 0.000001000.00000 104 D16 0.11241 -0.08333 0.000001000.00000 105 D17 0.02950 -0.02062 0.000001000.00000 106 D18 0.03118 -0.00701 0.000001000.00000 107 D19 -0.08591 0.11522 0.000001000.00000 108 D20 -0.08423 0.12883 0.000001000.00000 109 D21 -0.07233 0.04718 0.000001000.00000 110 D22 -0.07186 0.06103 0.000001000.00000 111 D23 -0.07394 0.06885 0.000001000.00000 112 D24 0.03789 -0.08657 0.000001000.00000 113 D25 0.03836 -0.07273 0.000001000.00000 114 D26 0.03628 -0.06491 0.000001000.00000 115 D27 -0.09786 0.08117 0.000001000.00000 116 D28 -0.09740 0.09501 0.000001000.00000 117 D29 -0.09947 0.10284 0.000001000.00000 118 D30 -0.01652 0.00197 0.000001000.00000 119 D31 0.00433 -0.01563 0.000001000.00000 120 D32 0.00427 -0.01203 0.000001000.00000 121 D33 0.00393 -0.00960 0.000001000.00000 122 D34 0.02478 -0.02720 0.000001000.00000 123 D35 0.02472 -0.02360 0.000001000.00000 124 D36 0.01020 -0.02319 0.000001000.00000 125 D37 0.03105 -0.04079 0.000001000.00000 126 D38 0.03100 -0.03719 0.000001000.00000 127 D39 0.00351 -0.00923 0.000001000.00000 128 D40 0.02412 -0.01479 0.000001000.00000 129 D41 -0.00810 0.01630 0.000001000.00000 130 D42 -0.00918 0.00778 0.000001000.00000 131 D43 0.00203 -0.00185 0.000001000.00000 132 D44 -0.05148 0.01018 0.000001000.00000 133 D45 -0.04603 0.01394 0.000001000.00000 134 D46 -0.04682 0.02152 0.000001000.00000 135 D47 -0.05597 0.02670 0.000001000.00000 136 D48 -0.05052 0.03046 0.000001000.00000 137 D49 -0.05131 0.03803 0.000001000.00000 138 D50 -0.04888 0.01494 0.000001000.00000 139 D51 -0.04343 0.01870 0.000001000.00000 140 D52 -0.04422 0.02627 0.000001000.00000 141 D53 -0.00631 -0.00873 0.000001000.00000 142 D54 0.00583 -0.00694 0.000001000.00000 143 D55 0.00006 -0.01117 0.000001000.00000 144 D56 0.06021 -0.06969 0.000001000.00000 145 D57 0.05558 -0.08041 0.000001000.00000 146 D58 0.14569 -0.10397 0.000001000.00000 147 D59 0.02773 -0.01684 0.000001000.00000 148 D60 0.00439 -0.00698 0.000001000.00000 149 D61 0.14570 -0.09268 0.000001000.00000 150 D62 0.02774 -0.00555 0.000001000.00000 151 D63 0.00440 0.00431 0.000001000.00000 152 D64 0.14263 -0.09064 0.000001000.00000 153 D65 0.02467 -0.00350 0.000001000.00000 154 D66 0.00133 0.00635 0.000001000.00000 155 D67 0.00981 -0.02881 0.000001000.00000 156 D68 0.00650 -0.01108 0.000001000.00000 157 D69 -0.00324 -0.02145 0.000001000.00000 158 D70 -0.04372 0.00845 0.000001000.00000 159 D71 -0.04703 0.02618 0.000001000.00000 160 D72 -0.05676 0.01580 0.000001000.00000 161 D73 0.01703 -0.02575 0.000001000.00000 162 D74 0.01372 -0.00802 0.000001000.00000 163 D75 0.00399 -0.01840 0.000001000.00000 164 D76 -0.00347 0.01493 0.000001000.00000 165 D77 0.09380 -0.13544 0.000001000.00000 166 D78 -0.03592 0.03005 0.000001000.00000 167 D79 -0.09319 0.10421 0.000001000.00000 168 D80 -0.09480 0.10791 0.000001000.00000 169 D81 0.00408 -0.04615 0.000001000.00000 170 D82 -0.12564 0.11934 0.000001000.00000 171 D83 0.03306 0.01616 0.000001000.00000 172 D84 0.03144 0.01985 0.000001000.00000 173 D85 0.13033 -0.13421 0.000001000.00000 174 D86 0.00061 0.03128 0.000001000.00000 175 D87 -0.01316 0.03052 0.000001000.00000 176 D88 -0.01459 0.01795 0.000001000.00000 177 D89 0.14954 -0.16099 0.000001000.00000 178 D90 0.12362 -0.10937 0.000001000.00000 179 D91 0.12218 -0.12193 0.000001000.00000 180 D92 0.02508 -0.07436 0.000001000.00000 181 D93 -0.00084 -0.02274 0.000001000.00000 182 D94 -0.00228 -0.03530 0.000001000.00000 183 D95 -0.07492 0.05246 0.000001000.00000 184 D96 -0.07753 0.06766 0.000001000.00000 185 D97 -0.06863 0.06366 0.000001000.00000 186 D98 -0.07124 0.07886 0.000001000.00000 187 D99 0.00247 -0.04506 0.000001000.00000 188 D100 -0.00014 -0.02986 0.000001000.00000 189 D101 -0.11945 0.10892 0.000001000.00000 190 D102 -0.12206 0.12412 0.000001000.00000 191 D103 0.02958 -0.04100 0.000001000.00000 192 D104 0.00031 0.01404 0.000001000.00000 193 D105 0.02756 -0.02932 0.000001000.00000 194 D106 -0.00172 0.02573 0.000001000.00000 195 D107 0.00010 0.00478 0.000001000.00000 196 D108 0.00123 0.01474 0.000001000.00000 RFO step: Lambda0=1.282219878D-02 Lambda=-1.97575353D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.03637325 RMS(Int)= 0.00072238 Iteration 2 RMS(Cart)= 0.00063546 RMS(Int)= 0.00033972 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00033972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07624 0.00014 0.00000 0.00108 0.00108 2.07732 R2 2.71312 0.00330 0.00000 -0.00806 -0.00822 2.70490 R3 2.56974 -0.00872 0.00000 0.00070 0.00040 2.57014 R4 2.07492 0.00026 0.00000 0.00098 0.00098 2.07590 R5 2.58151 -0.00743 0.00000 0.00516 0.00530 2.58682 R6 2.06443 0.00393 0.00000 0.00472 0.00497 2.06940 R7 2.81768 -0.00056 0.00000 -0.00002 -0.00007 2.81761 R8 4.14521 0.01396 0.00000 -0.02453 -0.02400 4.12122 R9 4.44857 0.01088 0.00000 0.07880 0.07894 4.52751 R10 4.29032 0.00310 0.00000 0.06745 0.06711 4.35742 R11 2.09887 0.00985 0.00000 0.00892 0.00919 2.10806 R12 2.12804 0.00093 0.00000 -0.00028 -0.00028 2.12775 R13 2.85815 0.00488 0.00000 0.00645 0.00690 2.86504 R14 5.12141 0.00229 0.00000 0.04846 0.04876 5.17017 R15 5.61560 0.00698 0.00000 0.13975 0.13926 5.75486 R16 2.12510 0.00095 0.00000 0.00082 0.00082 2.12591 R17 2.12468 -0.00150 0.00000 0.00186 0.00185 2.12653 R18 2.80186 -0.00042 0.00000 0.00352 0.00406 2.80592 R19 2.08687 -0.00071 0.00000 -0.00131 -0.00131 2.08557 R20 5.15292 0.01407 0.00000 -0.15278 -0.15329 4.99962 R21 2.06765 -0.00323 0.00000 -0.00338 -0.00338 2.06427 R22 2.59438 -0.00485 0.00000 0.00870 0.00858 2.60296 R23 2.83245 -0.00386 0.00000 -0.01051 -0.01059 2.82186 R24 2.07466 -0.00349 0.00000 -0.00298 -0.00305 2.07161 R25 2.83292 -0.00211 0.00000 0.00122 0.00115 2.83407 R26 2.30095 -0.00048 0.00000 0.00084 0.00084 2.30179 R27 2.66116 -0.00307 0.00000 -0.00276 -0.00273 2.65843 R28 2.67242 -0.00320 0.00000 0.00052 0.00062 2.67304 R29 2.30209 0.00145 0.00000 0.00099 0.00099 2.30309 A1 2.07943 -0.00167 0.00000 -0.00083 -0.00083 2.07860 A2 2.12318 -0.00068 0.00000 -0.00188 -0.00189 2.12130 A3 2.07787 0.00236 0.00000 0.00225 0.00223 2.08011 A4 2.08088 -0.00056 0.00000 0.00046 0.00020 2.08108 A5 2.07055 0.00011 0.00000 0.00094 0.00135 2.07190 A6 2.12776 0.00027 0.00000 -0.00279 -0.00306 2.12470 A7 2.10290 0.00092 0.00000 -0.00120 -0.00047 2.10243 A8 2.09228 0.00113 0.00000 0.00050 0.00019 2.09247 A9 1.85984 -0.00324 0.00000 -0.06028 -0.06019 1.79965 A10 2.01362 0.00013 0.00000 0.00247 0.00196 2.01557 A11 1.47396 -0.00155 0.00000 0.05160 0.05177 1.52573 A12 1.72634 -0.00051 0.00000 0.01022 0.00971 1.73604 A13 1.18751 0.00191 0.00000 -0.04617 -0.04583 1.14169 A14 1.48234 0.00050 0.00000 -0.05158 -0.05105 1.43130 A15 1.94085 -0.00072 0.00000 -0.00195 -0.00201 1.93884 A16 1.84160 0.00003 0.00000 0.00004 0.00003 1.84164 A17 2.00574 -0.00072 0.00000 -0.00319 -0.00354 2.00220 A18 1.87881 0.00112 0.00000 0.00122 0.00105 1.87986 A19 1.88463 0.00045 0.00000 -0.00013 0.00020 1.88483 A20 1.90816 -0.00003 0.00000 0.00445 0.00469 1.91285 A21 2.50023 0.00003 0.00000 -0.02004 -0.01989 2.48034 A22 3.91653 -0.00045 0.00000 0.03085 0.03092 3.94745 A23 1.68275 0.00132 0.00000 -0.02293 -0.02279 1.65996 A24 1.90645 0.00010 0.00000 0.00126 0.00132 1.90777 A25 1.91446 0.00160 0.00000 -0.00092 -0.00111 1.91334 A26 1.98352 -0.00037 0.00000 0.00365 0.00387 1.98739 A27 1.85324 -0.00137 0.00000 -0.00296 -0.00292 1.85033 A28 1.88338 0.00120 0.00000 0.00092 0.00073 1.88411 A29 1.91799 -0.00125 0.00000 -0.00234 -0.00231 1.91568 A30 2.14712 -0.00013 0.00000 -0.00503 -0.00551 2.14161 A31 2.11245 0.00075 0.00000 0.00179 0.00050 2.11295 A32 1.54383 -0.00179 0.00000 -0.00320 -0.00354 1.54029 A33 1.97185 0.00056 0.00000 0.00943 0.01104 1.98289 A34 1.39796 0.00121 0.00000 0.05176 0.05226 1.45022 A35 2.08239 -0.00279 0.00000 -0.06739 -0.06777 2.01462 A36 1.34477 -0.00192 0.00000 0.02112 0.02162 1.36638 A37 2.04220 -0.00264 0.00000 -0.03947 -0.03996 2.00225 A38 1.72885 0.00109 0.00000 0.00612 0.00602 1.73487 A39 2.22132 0.00007 0.00000 0.00005 0.00028 2.22160 A40 2.12076 0.00008 0.00000 -0.00133 -0.00154 2.11922 A41 1.86279 0.00134 0.00000 0.00569 0.00563 1.86842 A42 1.62915 0.00255 0.00000 0.05981 0.06005 1.68921 A43 1.54852 -0.00309 0.00000 -0.00739 -0.00784 1.54068 A44 1.90543 -0.00150 0.00000 -0.03428 -0.03427 1.87116 A45 2.10910 0.00219 0.00000 0.05454 0.05423 2.16333 A46 1.71725 -0.00121 0.00000 -0.03644 -0.03590 1.68135 A47 2.21985 0.00162 0.00000 0.00374 0.00350 2.22335 A48 1.89398 -0.00132 0.00000 -0.00851 -0.00822 1.88576 A49 2.10165 0.00068 0.00000 -0.00241 -0.00270 2.09895 A50 2.35708 -0.00052 0.00000 -0.00311 -0.00298 2.35410 A51 1.88264 0.00087 0.00000 0.00365 0.00331 1.88594 A52 2.04226 -0.00028 0.00000 0.00003 0.00018 2.04244 A53 1.11582 -0.00061 0.00000 -0.01761 -0.01750 1.09831 A54 1.88152 -0.00095 0.00000 0.00012 0.00036 1.88187 A55 1.35569 0.00098 0.00000 0.01215 0.01179 1.36748 A56 2.09022 0.00007 0.00000 0.00396 0.00387 2.09409 A57 1.89879 0.00007 0.00000 -0.00084 -0.00102 1.89777 A58 2.35528 0.00098 0.00000 0.00277 0.00284 2.35811 A59 2.02886 -0.00104 0.00000 -0.00205 -0.00196 2.02689 D1 0.05201 0.00074 0.00000 -0.00818 -0.00822 0.04378 D2 3.09941 -0.00132 0.00000 -0.02469 -0.02464 3.07477 D3 -3.01206 0.00077 0.00000 -0.00149 -0.00151 -3.01357 D4 0.03534 -0.00129 0.00000 -0.01799 -0.01792 0.01742 D5 2.79609 0.00305 0.00000 0.00520 0.00526 2.80136 D6 0.01867 -0.00108 0.00000 -0.01776 -0.01802 0.00065 D7 -2.14089 0.00332 0.00000 0.06633 0.06652 -2.07437 D8 -0.42504 0.00298 0.00000 -0.00162 -0.00156 -0.42661 D9 3.08072 -0.00115 0.00000 -0.02458 -0.02484 3.05587 D10 0.92116 0.00325 0.00000 0.05951 0.05970 0.98085 D11 -3.08642 0.00439 0.00000 0.02067 0.02039 -3.06603 D12 0.47854 -0.00154 0.00000 0.01530 0.01537 0.49390 D13 -1.45758 0.00086 0.00000 0.04596 0.04576 -1.41182 D14 -0.04167 0.00223 0.00000 0.00389 0.00374 -0.03793 D15 -2.75990 -0.00371 0.00000 -0.00148 -0.00128 -2.76118 D16 1.58717 -0.00131 0.00000 0.02918 0.02911 1.61628 D17 1.84952 -0.00461 0.00000 -0.03999 -0.03953 1.81000 D18 1.46071 -0.00335 0.00000 -0.03714 -0.03710 1.42361 D19 -1.69732 0.00129 0.00000 -0.03525 -0.03509 -1.73241 D20 -2.08614 0.00256 0.00000 -0.03240 -0.03267 -2.11880 D21 -2.74428 0.00453 0.00000 0.01528 0.01517 -2.72912 D22 1.50673 0.00355 0.00000 0.01480 0.01492 1.52165 D23 -0.59667 0.00400 0.00000 0.01109 0.01113 -0.58555 D24 0.79992 -0.00128 0.00000 0.01100 0.01093 0.81085 D25 -1.23225 -0.00226 0.00000 0.01052 0.01068 -1.22157 D26 2.94753 -0.00182 0.00000 0.00682 0.00689 2.95442 D27 -0.73691 0.00067 0.00000 -0.05170 -0.05193 -0.78884 D28 -2.76908 -0.00031 0.00000 -0.05219 -0.05218 -2.82126 D29 1.41070 0.00013 0.00000 -0.05589 -0.05597 1.35473 D30 1.01833 0.00045 0.00000 0.00163 0.00285 1.02118 D31 -1.20137 -0.00104 0.00000 -0.00267 -0.00203 -1.20340 D32 2.95432 -0.00026 0.00000 0.00936 0.00962 2.96393 D33 3.11608 0.00077 0.00000 0.01156 0.01170 3.12778 D34 0.89639 -0.00072 0.00000 0.00725 0.00682 0.90321 D35 -1.23111 0.00006 0.00000 0.01929 0.01846 -1.21265 D36 -1.16227 0.00072 0.00000 0.02030 0.02118 -1.14109 D37 2.90122 -0.00077 0.00000 0.01600 0.01631 2.91752 D38 0.77372 0.00001 0.00000 0.02803 0.02795 0.80166 D39 -0.02966 0.00086 0.00000 0.01258 0.01313 -0.01653 D40 2.02137 -0.00066 0.00000 0.00056 0.00019 2.02156 D41 1.36957 -0.00126 0.00000 0.00562 0.00549 1.37507 D42 -2.90439 -0.00096 0.00000 0.00534 0.00506 -2.89932 D43 -0.84606 -0.00016 0.00000 0.01116 0.01126 -0.83480 D44 2.32041 -0.00108 0.00000 -0.02396 -0.02388 2.29653 D45 -1.93822 -0.00176 0.00000 -0.02732 -0.02726 -1.96548 D46 0.21640 -0.00244 0.00000 -0.02846 -0.02835 0.18805 D47 -1.78539 -0.00219 0.00000 -0.02892 -0.02889 -1.81427 D48 0.23917 -0.00287 0.00000 -0.03228 -0.03227 0.20690 D49 2.39379 -0.00355 0.00000 -0.03341 -0.03336 2.36043 D50 0.25400 -0.00062 0.00000 -0.02514 -0.02498 0.22902 D51 2.27856 -0.00130 0.00000 -0.02850 -0.02836 2.25020 D52 -1.85001 -0.00198 0.00000 -0.02963 -0.02945 -1.87946 D53 -0.64535 0.00074 0.00000 0.01750 0.01763 -0.62772 D54 1.54716 0.00042 0.00000 0.03037 0.03080 1.57796 D55 -2.64947 0.00146 0.00000 0.01983 0.01988 -2.62959 D56 -0.75675 -0.00090 0.00000 0.01555 0.01549 -0.74126 D57 1.60079 0.00086 0.00000 0.02705 0.02705 1.62784 D58 0.27461 -0.00134 0.00000 0.02483 0.02479 0.29940 D59 3.07832 0.00255 0.00000 0.04497 0.04480 3.12312 D60 -1.14956 0.00000 0.00000 -0.00796 -0.00727 -1.15683 D61 -1.84234 -0.00208 0.00000 0.02023 0.02008 -1.82225 D62 0.96137 0.00180 0.00000 0.04037 0.04010 1.00146 D63 3.01668 -0.00075 0.00000 -0.01256 -0.01198 3.00470 D64 2.42730 -0.00046 0.00000 0.02447 0.02436 2.45166 D65 -1.05218 0.00343 0.00000 0.04461 0.04437 -1.00781 D66 1.00313 0.00087 0.00000 -0.00832 -0.00770 0.99543 D67 1.16804 0.00054 0.00000 0.00662 0.00675 1.17479 D68 -1.02181 0.00156 0.00000 -0.00001 0.00008 -1.02173 D69 -3.01333 0.00034 0.00000 0.00524 0.00552 -3.00781 D70 -2.95226 0.00063 0.00000 -0.00556 -0.00510 -2.95737 D71 1.14107 0.00166 0.00000 -0.01219 -0.01177 1.12930 D72 -0.85045 0.00043 0.00000 -0.00694 -0.00633 -0.85678 D73 -1.01699 0.00184 0.00000 0.03106 0.03010 -0.98689 D74 3.07635 0.00287 0.00000 0.02443 0.02343 3.09978 D75 1.08483 0.00164 0.00000 0.02968 0.02887 1.11370 D76 0.03874 -0.00171 0.00000 -0.01641 -0.01603 0.02270 D77 1.62585 -0.00355 0.00000 0.02000 0.02043 1.64628 D78 -1.90732 -0.00082 0.00000 -0.00090 -0.00062 -1.90794 D79 -1.60394 0.00301 0.00000 -0.01398 -0.01388 -1.61782 D80 -1.59022 0.00260 0.00000 -0.01990 -0.02000 -1.61022 D81 -0.01683 0.00117 0.00000 0.02243 0.02258 0.00575 D82 2.73319 0.00390 0.00000 0.00153 0.00153 2.73472 D83 1.95400 -0.00082 0.00000 -0.02501 -0.02493 1.92906 D84 1.96772 -0.00122 0.00000 -0.03093 -0.03105 1.93667 D85 -2.74208 -0.00266 0.00000 0.01140 0.01153 -2.73055 D86 0.00794 0.00007 0.00000 -0.00950 -0.00952 -0.00158 D87 2.17776 -0.00208 0.00000 -0.03118 -0.03176 2.14600 D88 -0.93711 -0.00242 0.00000 -0.02488 -0.02530 -0.96241 D89 2.55856 -0.00260 0.00000 0.02259 0.02239 2.58096 D90 -2.70392 -0.00368 0.00000 -0.00281 -0.00291 -2.70682 D91 0.46440 -0.00402 0.00000 0.00348 0.00356 0.46795 D92 -0.97011 0.00093 0.00000 0.03311 0.03304 -0.93707 D93 0.05060 -0.00015 0.00000 0.00770 0.00774 0.05833 D94 -3.06428 -0.00050 0.00000 0.01400 0.01420 -3.05008 D95 1.26772 -0.00007 0.00000 -0.02878 -0.02887 1.23884 D96 -1.81732 -0.00172 0.00000 -0.04221 -0.04233 -1.85965 D97 0.81188 0.00037 0.00000 -0.01770 -0.01782 0.79406 D98 -2.27315 -0.00128 0.00000 -0.03113 -0.03128 -2.30443 D99 3.02110 0.00166 0.00000 0.02160 0.02163 3.04273 D100 -0.06393 0.00001 0.00000 0.00817 0.00817 -0.05576 D101 -0.48080 0.00447 0.00000 0.00413 0.00412 -0.47667 D102 2.71736 0.00281 0.00000 -0.00930 -0.00934 2.70802 D103 1.42756 0.00324 0.00000 0.03692 0.03684 1.46439 D104 0.09450 -0.00014 0.00000 -0.00293 -0.00297 0.09154 D105 -1.66919 0.00195 0.00000 0.02642 0.02628 -1.64292 D106 -3.00225 -0.00143 0.00000 -0.01343 -0.01353 -3.01578 D107 -0.09076 0.00023 0.00000 -0.00255 -0.00256 -0.09332 D108 3.02975 0.00053 0.00000 -0.00744 -0.00756 3.02219 Item Value Threshold Converged? Maximum Force 0.014073 0.000450 NO RMS Force 0.002765 0.000300 NO Maximum Displacement 0.150480 0.001800 NO RMS Displacement 0.036539 0.001200 NO Predicted change in Energy=-2.721394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.079977 1.797103 1.400177 2 6 0 0.789004 1.131683 1.502559 3 6 0 0.617309 -0.146971 2.122554 4 1 0 -0.385927 -0.455894 2.446322 5 6 0 1.685671 -1.001202 2.174889 6 1 0 1.568645 -2.012426 2.578528 7 6 0 3.072805 -0.455212 2.204458 8 1 0 3.807373 -1.204941 1.826652 9 1 0 3.300613 -0.270209 3.291499 10 6 0 3.266289 0.827024 1.418938 11 1 0 3.813500 1.574959 2.056704 12 1 0 3.930417 0.630398 0.532037 13 6 0 1.997490 1.452156 0.967196 14 1 0 2.142366 2.394813 0.411841 15 1 0 1.022788 -0.113679 -0.934832 16 6 0 1.825524 -0.728355 -0.521247 17 6 0 1.696853 -1.901712 0.188667 18 1 0 0.768419 -2.420309 0.454802 19 6 0 2.979226 -2.667948 0.056084 20 8 0 3.420831 -3.694848 0.539941 21 8 0 3.828765 -1.950502 -0.805650 22 6 0 3.194552 -0.725214 -1.117564 23 8 0 3.856851 0.075015 -1.754999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099270 0.000000 3 C 2.188026 1.431373 0.000000 4 H 2.502802 2.188962 1.098518 0.000000 5 C 3.398264 2.409406 1.368885 2.159295 0.000000 6 H 4.314971 3.413352 2.143100 2.502124 1.095077 7 C 3.957250 2.868213 2.476123 3.467179 1.491014 8 H 4.930076 3.830849 3.373925 4.304513 2.159722 9 H 4.390816 3.387298 2.929461 3.786737 2.095043 10 C 3.484093 2.497349 2.908752 4.005007 2.532237 11 H 3.954686 3.106629 3.631118 4.680957 3.343386 12 H 4.265927 3.325910 3.756426 4.845137 3.224898 13 C 2.149961 1.360057 2.407688 3.392514 2.752221 14 H 2.504571 2.148663 3.422426 4.319480 3.853547 15 H 3.212390 2.747082 3.084337 3.678830 3.301132 16 C 3.701452 2.937671 2.964368 3.710959 2.713513 17 C 4.278565 3.428118 2.825678 3.394904 2.180854 18 H 4.404551 3.703359 2.823525 3.026151 2.411205 19 C 5.576916 4.618069 4.025454 4.683020 2.990094 20 O 6.569413 5.581089 4.790808 5.349441 3.597161 21 O 5.847091 4.905898 4.705375 5.529268 3.791785 22 C 4.839798 4.012452 4.180300 5.059016 3.632236 23 O 5.330979 4.597817 5.057601 5.994508 4.616956 6 7 8 9 10 6 H 0.000000 7 C 2.197121 0.000000 8 H 2.495847 1.115536 0.000000 9 H 2.557999 1.125958 1.810057 0.000000 10 C 3.505584 1.516115 2.141935 2.170618 0.000000 11 H 4.263919 2.166115 2.789410 2.278688 1.124985 12 H 4.092751 2.170492 2.249364 2.970249 1.125310 13 C 3.844948 2.514990 3.327839 3.172863 1.484827 14 H 4.944435 3.493112 4.210958 4.091003 2.176100 15 H 4.030744 3.764884 4.070696 4.803630 3.385034 16 C 3.365030 3.009947 3.109259 4.113735 2.873904 17 C 2.395857 2.837079 2.760938 3.855051 3.379748 18 H 2.305849 3.497584 3.548849 4.368270 4.208810 19 C 2.963472 3.085525 2.441542 4.039846 3.762261 20 O 3.227534 3.658822 2.829254 4.394733 4.609105 21 O 4.069967 3.445013 2.735934 4.459704 3.602752 22 C 4.238110 3.335198 3.045340 4.433747 2.974631 23 O 5.326608 4.071015 3.803809 5.088784 3.314839 11 12 13 14 15 11 H 0.000000 12 H 1.797353 0.000000 13 C 2.121320 2.144961 0.000000 14 H 2.484034 2.514902 1.103634 0.000000 15 H 4.425930 3.340608 2.649452 3.059332 0.000000 16 C 3.987873 2.717755 2.645687 3.274938 1.092366 17 C 4.478504 3.393861 3.456143 4.325323 2.216681 18 H 5.272643 4.394429 4.095015 5.007491 2.704871 19 C 4.764531 3.465600 4.332342 5.143778 3.366579 20 O 5.497784 4.355169 5.357247 6.223733 4.555254 21 O 4.541165 2.908742 4.251427 4.817467 3.356205 22 C 3.968610 2.258398 3.243473 3.630529 2.263608 23 O 4.096436 2.354654 3.572686 3.607785 2.956382 16 17 18 19 20 16 C 0.000000 17 C 1.377426 0.000000 18 H 2.221002 1.096248 0.000000 19 C 2.329455 1.499725 2.260081 0.000000 20 O 3.531459 2.512136 2.943975 1.218054 0.000000 21 O 2.363789 2.352890 3.342929 1.406781 2.240484 22 C 1.493265 2.309434 3.351388 2.279919 3.408409 23 O 2.508752 3.514382 4.544037 3.402072 4.434944 21 22 23 21 O 0.000000 22 C 1.414513 0.000000 23 O 2.237135 1.218742 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.453444 0.408863 -1.329112 2 6 0 -2.632342 0.156963 -0.643012 3 6 0 -2.147201 -1.189083 -0.602641 4 1 0 -2.575476 -1.934506 -1.286503 5 6 0 -1.073011 -1.477281 0.195422 6 1 0 -0.634152 -2.480573 0.194611 7 6 0 -0.819505 -0.667176 1.421222 8 1 0 0.254352 -0.715671 1.719383 9 1 0 -1.423555 -1.156352 2.235846 10 6 0 -1.208385 0.793779 1.307260 11 1 0 -1.817024 1.087915 2.206501 12 1 0 -0.283620 1.434364 1.335226 13 6 0 -2.002454 1.111243 0.093429 14 1 0 -2.298944 2.172043 0.024107 15 1 0 -0.344690 0.911350 -1.963621 16 6 0 0.243196 0.475553 -1.152612 17 6 0 0.626579 -0.840111 -1.013517 18 1 0 0.411486 -1.671706 -1.694653 19 6 0 1.838578 -0.880049 -0.131113 20 8 0 2.508336 -1.765661 0.369658 21 8 0 2.195516 0.444728 0.179678 22 6 0 1.203943 1.297917 -0.358558 23 8 0 1.294733 2.477651 -0.066469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2662191 0.7949914 0.6238155 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 465.2757847939 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.013065 0.000414 0.013905 Ang= -2.19 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) = -0.473862706335E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 1 -0.001056442 -0.001636820 -0.002459826 2 6 0.007080694 0.000739997 -0.006670386 3 6 0.005237078 -0.007234986 -0.001327222 4 1 -0.000628174 -0.000466804 -0.001883668 5 6 -0.004326546 0.017875583 0.036437572 6 1 0.000069285 -0.005585326 0.003334184 7 6 -0.001943422 -0.000042768 -0.000149534 8 1 0.002806874 -0.005466631 0.000935925 9 1 0.002010406 -0.000099229 0.000173912 10 6 -0.002911947 -0.001140986 -0.004205889 11 1 -0.000561509 0.000791469 0.000434228 12 1 0.001713959 0.003052301 0.002387199 13 6 -0.000960503 0.013364849 0.018905877 14 1 -0.002649023 -0.003266228 -0.005039821 15 1 0.003507757 0.006606064 0.008426640 16 6 -0.000956579 -0.025503547 -0.023114825 17 6 -0.007637103 -0.001466313 -0.033436818 18 1 0.002187161 0.002257285 0.004413557 19 6 0.001188064 0.007749275 0.005487639 20 8 -0.001436558 -0.001271890 -0.002547175 21 8 0.000938156 0.001070379 0.001224251 22 6 -0.001390851 0.001331851 0.002711259 23 8 -0.000280779 -0.001657522 -0.004037078 ------------------------------------------------------------------- Cartesian Forces: Max 0.036437572 RMS 0.008704509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012392010 RMS 0.002321129 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 --- -0.01358 0.00071 0.00199 0.00429 0.00625 Eigenvalues --- 0.00754 0.00878 0.01026 0.01176 0.01333 Eigenvalues --- 0.01646 0.01741 0.01845 0.02122 0.02286 Eigenvalues --- 0.02467 0.02544 0.02876 0.02961 0.03035 Eigenvalues --- 0.03245 0.03377 0.03714 0.03802 0.04057 Eigenvalues --- 0.04229 0.04348 0.04913 0.06652 0.07518 Eigenvalues --- 0.08294 0.08602 0.08661 0.10725 0.11108 Eigenvalues --- 0.11500 0.12456 0.14163 0.14683 0.19290 Eigenvalues --- 0.22634 0.25760 0.28172 0.29042 0.30658 Eigenvalues --- 0.31343 0.32193 0.33129 0.33162 0.34274 Eigenvalues --- 0.34508 0.35268 0.36223 0.36566 0.37862 Eigenvalues --- 0.41107 0.42690 0.45853 0.48755 0.50497 Eigenvalues --- 0.63559 1.16808 1.180851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 D89 D77 R9 1 0.47712 0.41714 -0.17419 -0.15167 0.14858 D85 A13 D82 D102 D91 1 -0.14814 0.13790 0.13725 0.13619 -0.13495 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00169 -0.00118 0.01981 -0.01358 2 R2 -0.02686 0.05660 -0.00421 0.00071 3 R3 0.03757 -0.04422 0.00279 0.00199 4 R4 -0.00162 0.00012 0.01225 0.00429 5 R5 0.04245 -0.05804 0.00753 0.00625 6 R6 0.00619 -0.00278 0.00394 0.00754 7 R7 0.01497 -0.01704 0.00370 0.00878 8 R8 -0.17008 0.41714 0.00162 0.01026 9 R9 0.05471 0.14858 0.00091 0.01176 10 R10 0.14996 -0.00239 0.00400 0.01333 11 R11 0.00770 0.00344 -0.00488 0.01646 12 R12 -0.00181 0.00249 0.00063 0.01741 13 R13 0.00363 0.00008 -0.00068 0.01845 14 R14 0.27269 0.07191 -0.00095 0.02122 15 R15 0.33910 -0.07457 0.00015 0.02286 16 R16 -0.00127 0.00030 0.00223 0.02467 17 R17 -0.00194 -0.00133 0.00054 0.02544 18 R18 0.01812 -0.01033 0.00063 0.02876 19 R19 0.00438 -0.00108 -0.00346 0.02961 20 R20 -0.45410 0.47712 0.00063 0.03035 21 R21 0.00784 0.00099 0.00168 0.03245 22 R22 0.04512 -0.06529 0.00056 0.03377 23 R23 -0.00128 0.03027 0.00020 0.03714 24 R24 0.00578 -0.00588 0.00060 0.03802 25 R25 0.00089 -0.00240 -0.00070 0.04057 26 R26 0.00075 -0.00229 0.00098 0.04229 27 R27 -0.00225 0.00695 0.00337 0.04348 28 R28 -0.00398 -0.00083 -0.00499 0.04913 29 R29 0.00067 -0.00507 -0.00099 0.06652 30 A1 0.01842 -0.01717 -0.00410 0.07518 31 A2 -0.00608 0.01372 -0.00136 0.08294 32 A3 -0.01186 0.00298 0.00069 0.08602 33 A4 0.01574 -0.02484 0.00694 0.08661 34 A5 -0.00553 0.01138 -0.00059 0.10725 35 A6 -0.00942 0.01222 0.00087 0.11108 36 A7 -0.00772 0.02592 0.00080 0.11500 37 A8 -0.02779 0.02463 -0.00221 0.12456 38 A9 -0.02377 0.02550 0.00092 0.14163 39 A10 -0.00831 0.00288 0.00246 0.14683 40 A11 0.10812 -0.11765 -0.00137 0.19290 41 A12 0.03102 -0.04691 -0.00142 0.22634 42 A13 -0.10595 0.13790 -0.00009 0.25760 43 A14 -0.10489 0.11929 -0.00071 0.28172 44 A15 -0.00189 -0.00121 0.00295 0.29042 45 A16 0.00009 -0.00166 -0.00379 0.30658 46 A17 -0.01179 0.01007 -0.00361 0.31343 47 A18 -0.00046 -0.01379 0.00173 0.32193 48 A19 0.00676 0.01462 0.00232 0.33129 49 A20 0.00783 -0.01050 0.00343 0.33162 50 A21 -0.05223 0.01943 0.00343 0.34274 51 A22 0.09988 -0.08279 -0.00059 0.34508 52 A23 -0.07228 0.06044 -0.00273 0.35268 53 A24 0.00363 -0.00830 -0.00065 0.36223 54 A25 -0.00277 0.00775 0.00041 0.36566 55 A26 -0.00164 0.00851 0.00824 0.37862 56 A27 0.00482 0.00371 0.00108 0.41107 57 A28 -0.00479 -0.00994 -0.00122 0.42690 58 A29 0.00125 -0.00237 -0.00254 0.45853 59 A30 -0.02779 0.01880 -0.00581 0.48755 60 A31 -0.01659 -0.00473 -0.00212 0.50497 61 A32 0.05243 -0.03144 -0.00432 0.63559 62 A33 0.00793 0.01927 0.00099 1.16808 63 A34 0.10778 -0.08525 -0.00074 1.18085 64 A35 -0.05573 0.01960 0.000001000.00000 65 A36 0.09891 -0.12457 0.000001000.00000 66 A37 -0.02705 0.06040 0.000001000.00000 67 A38 0.04562 -0.02225 0.000001000.00000 68 A39 -0.03434 0.02660 0.000001000.00000 69 A40 -0.01080 0.01112 0.000001000.00000 70 A41 -0.00571 0.00165 0.000001000.00000 71 A42 0.06689 -0.09919 0.000001000.00000 72 A43 0.04240 -0.07385 0.000001000.00000 73 A44 0.00971 0.01674 0.000001000.00000 74 A45 0.06475 -0.11947 0.000001000.00000 75 A46 0.00053 0.03166 0.000001000.00000 76 A47 -0.02838 0.03226 0.000001000.00000 77 A48 -0.00769 0.01793 0.000001000.00000 78 A49 -0.01499 0.01804 0.000001000.00000 79 A50 -0.00140 0.00726 0.000001000.00000 80 A51 0.00216 -0.00642 0.000001000.00000 81 A52 -0.00063 -0.00133 0.000001000.00000 82 A53 -0.04463 0.02710 0.000001000.00000 83 A54 0.00886 -0.00598 0.000001000.00000 84 A55 -0.02226 -0.02307 0.000001000.00000 85 A56 0.03506 -0.01105 0.000001000.00000 86 A57 0.00262 -0.00811 0.000001000.00000 87 A58 -0.00150 0.00300 0.000001000.00000 88 A59 -0.00106 0.00540 0.000001000.00000 89 D1 -0.01512 0.00631 0.000001000.00000 90 D2 -0.00786 -0.00526 0.000001000.00000 91 D3 -0.02121 0.01182 0.000001000.00000 92 D4 -0.01395 0.00025 0.000001000.00000 93 D5 -0.13067 0.11476 0.000001000.00000 94 D6 -0.00043 -0.00931 0.000001000.00000 95 D7 0.03645 -0.01042 0.000001000.00000 96 D8 -0.12321 0.10755 0.000001000.00000 97 D9 0.00702 -0.01652 0.000001000.00000 98 D10 0.04391 -0.01763 0.000001000.00000 99 D11 -0.00768 0.05408 0.000001000.00000 100 D12 0.11432 -0.09295 0.000001000.00000 101 D13 0.10476 -0.06352 0.000001000.00000 102 D14 0.00145 0.03975 0.000001000.00000 103 D15 0.12344 -0.10728 0.000001000.00000 104 D16 0.11388 -0.07785 0.000001000.00000 105 D17 0.03584 -0.03772 0.000001000.00000 106 D18 0.03497 -0.02183 0.000001000.00000 107 D19 -0.08553 0.10784 0.000001000.00000 108 D20 -0.08640 0.12373 0.000001000.00000 109 D21 -0.07593 0.05505 0.000001000.00000 110 D22 -0.07449 0.07293 0.000001000.00000 111 D23 -0.07732 0.08123 0.000001000.00000 112 D24 0.03980 -0.08998 0.000001000.00000 113 D25 0.04124 -0.07210 0.000001000.00000 114 D26 0.03841 -0.06380 0.000001000.00000 115 D27 -0.09499 0.06414 0.000001000.00000 116 D28 -0.09355 0.08202 0.000001000.00000 117 D29 -0.09638 0.09032 0.000001000.00000 118 D30 -0.01355 -0.00484 0.000001000.00000 119 D31 0.00613 -0.02274 0.000001000.00000 120 D32 0.00593 -0.01897 0.000001000.00000 121 D33 0.00285 -0.00467 0.000001000.00000 122 D34 0.02253 -0.02256 0.000001000.00000 123 D35 0.02233 -0.01880 0.000001000.00000 124 D36 0.01298 -0.02231 0.000001000.00000 125 D37 0.03266 -0.04021 0.000001000.00000 126 D38 0.03245 -0.03644 0.000001000.00000 127 D39 0.00283 -0.00445 0.000001000.00000 128 D40 0.02336 -0.01108 0.000001000.00000 129 D41 -0.00915 0.02550 0.000001000.00000 130 D42 -0.01032 0.01493 0.000001000.00000 131 D43 0.00231 0.00293 0.000001000.00000 132 D44 -0.05070 0.00267 0.000001000.00000 133 D45 -0.04442 0.00678 0.000001000.00000 134 D46 -0.04607 0.01572 0.000001000.00000 135 D47 -0.05626 0.01967 0.000001000.00000 136 D48 -0.04998 0.02378 0.000001000.00000 137 D49 -0.05164 0.03272 0.000001000.00000 138 D50 -0.04870 0.00573 0.000001000.00000 139 D51 -0.04242 0.00984 0.000001000.00000 140 D52 -0.04408 0.01878 0.000001000.00000 141 D53 -0.00526 -0.00761 0.000001000.00000 142 D54 0.00433 0.00676 0.000001000.00000 143 D55 -0.00029 -0.01136 0.000001000.00000 144 D56 0.06159 -0.07029 0.000001000.00000 145 D57 0.05651 -0.08418 0.000001000.00000 146 D58 0.14857 -0.10904 0.000001000.00000 147 D59 0.02334 0.00233 0.000001000.00000 148 D60 0.00881 -0.01120 0.000001000.00000 149 D61 0.14846 -0.09687 0.000001000.00000 150 D62 0.02323 0.01449 0.000001000.00000 151 D63 0.00870 0.00096 0.000001000.00000 152 D64 0.14472 -0.09457 0.000001000.00000 153 D65 0.01949 0.01680 0.000001000.00000 154 D66 0.00496 0.00327 0.000001000.00000 155 D67 0.00762 -0.03475 0.000001000.00000 156 D68 0.00623 -0.01666 0.000001000.00000 157 D69 -0.00301 -0.02896 0.000001000.00000 158 D70 -0.04170 -0.00063 0.000001000.00000 159 D71 -0.04309 0.01746 0.000001000.00000 160 D72 -0.05233 0.00517 0.000001000.00000 161 D73 0.01335 -0.01752 0.000001000.00000 162 D74 0.01197 0.00057 0.000001000.00000 163 D75 0.00273 -0.01173 0.000001000.00000 164 D76 -0.00249 0.01341 0.000001000.00000 165 D77 0.09839 -0.15167 0.000001000.00000 166 D78 -0.03734 0.02980 0.000001000.00000 167 D79 -0.09765 0.12086 0.000001000.00000 168 D80 -0.09892 0.12252 0.000001000.00000 169 D81 0.00323 -0.04422 0.000001000.00000 170 D82 -0.13250 0.13725 0.000001000.00000 171 D83 0.03587 0.01694 0.000001000.00000 172 D84 0.03460 0.01859 0.000001000.00000 173 D85 0.13675 -0.14814 0.000001000.00000 174 D86 0.00102 0.03333 0.000001000.00000 175 D87 -0.01402 0.03541 0.000001000.00000 176 D88 -0.01637 0.02369 0.000001000.00000 177 D89 0.15346 -0.17419 0.000001000.00000 178 D90 0.12838 -0.12323 0.000001000.00000 179 D91 0.12603 -0.13495 0.000001000.00000 180 D92 0.02272 -0.07312 0.000001000.00000 181 D93 -0.00236 -0.02216 0.000001000.00000 182 D94 -0.00471 -0.03388 0.000001000.00000 183 D95 -0.07165 0.04845 0.000001000.00000 184 D96 -0.07540 0.06359 0.000001000.00000 185 D97 -0.06568 0.06223 0.000001000.00000 186 D98 -0.06943 0.07737 0.000001000.00000 187 D99 0.00444 -0.04907 0.000001000.00000 188 D100 0.00069 -0.03394 0.000001000.00000 189 D101 -0.12375 0.12106 0.000001000.00000 190 D102 -0.12750 0.13619 0.000001000.00000 191 D103 0.02395 -0.03499 0.000001000.00000 192 D104 -0.00142 0.01893 0.000001000.00000 193 D105 0.02101 -0.02323 0.000001000.00000 194 D106 -0.00436 0.03069 0.000001000.00000 195 D107 0.00203 0.00144 0.000001000.00000 196 D108 0.00385 0.01067 0.000001000.00000 RFO step: Lambda0=1.415407997D-02 Lambda=-1.63016685D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.03698097 RMS(Int)= 0.00077068 Iteration 2 RMS(Cart)= 0.00063686 RMS(Int)= 0.00034194 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00034194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07732 0.00007 0.00000 0.00065 0.00065 2.07796 R2 2.70490 0.00323 0.00000 -0.00780 -0.00803 2.69688 R3 2.57014 -0.00635 0.00000 0.00370 0.00349 2.57363 R4 2.07590 0.00015 0.00000 0.00054 0.00054 2.07644 R5 2.58682 -0.00749 0.00000 0.00408 0.00406 2.59088 R6 2.06940 0.00197 0.00000 0.00293 0.00318 2.07258 R7 2.81761 -0.00051 0.00000 0.00092 0.00086 2.81847 R8 4.12122 0.01239 0.00000 -0.04529 -0.04464 4.07658 R9 4.52751 0.00956 0.00000 0.05885 0.05895 4.58647 R10 4.35742 0.00303 0.00000 0.06787 0.06750 4.42493 R11 2.10806 0.00653 0.00000 0.00593 0.00617 2.11423 R12 2.12775 0.00056 0.00000 -0.00072 -0.00072 2.12703 R13 2.86504 0.00264 0.00000 0.00430 0.00480 2.86984 R14 5.17017 0.00226 0.00000 0.01005 0.01031 5.18047 R15 5.75486 0.00550 0.00000 0.11545 0.11470 5.86956 R16 2.12591 0.00050 0.00000 0.00018 0.00018 2.12610 R17 2.12653 -0.00139 0.00000 0.00091 0.00090 2.12743 R18 2.80592 -0.00123 0.00000 0.00260 0.00318 2.80910 R19 2.08557 -0.00060 0.00000 -0.00088 -0.00088 2.08468 R20 4.99962 0.01139 0.00000 -0.17288 -0.17319 4.82643 R21 2.06427 -0.00205 0.00000 -0.00202 -0.00202 2.06226 R22 2.60296 -0.00599 0.00000 0.00267 0.00266 2.60561 R23 2.82186 -0.00208 0.00000 -0.00712 -0.00710 2.81476 R24 2.07161 -0.00249 0.00000 -0.00191 -0.00199 2.06962 R25 2.83407 -0.00159 0.00000 0.00028 0.00011 2.83418 R26 2.30179 -0.00046 0.00000 0.00076 0.00076 2.30254 R27 2.65843 -0.00243 0.00000 -0.00206 -0.00194 2.65649 R28 2.67304 -0.00279 0.00000 0.00029 0.00054 2.67358 R29 2.30309 0.00087 0.00000 0.00093 0.00093 2.30402 A1 2.07860 -0.00117 0.00000 0.00097 0.00093 2.07953 A2 2.12130 -0.00032 0.00000 -0.00211 -0.00218 2.11912 A3 2.08011 0.00148 0.00000 0.00060 0.00068 2.08079 A4 2.08108 -0.00035 0.00000 0.00237 0.00218 2.08326 A5 2.07190 -0.00010 0.00000 -0.00230 -0.00205 2.06985 A6 2.12470 0.00028 0.00000 -0.00166 -0.00183 2.12287 A7 2.10243 0.00032 0.00000 -0.00468 -0.00407 2.09835 A8 2.09247 0.00127 0.00000 -0.00004 -0.00021 2.09226 A9 1.79965 -0.00272 0.00000 -0.05467 -0.05455 1.74510 A10 2.01557 0.00029 0.00000 0.00365 0.00312 2.01869 A11 1.52573 -0.00122 0.00000 0.05204 0.05226 1.57799 A12 1.73604 -0.00072 0.00000 0.00993 0.00936 1.74540 A13 1.14169 0.00184 0.00000 -0.04730 -0.04696 1.09473 A14 1.43130 0.00067 0.00000 -0.05076 -0.05017 1.38112 A15 1.93884 -0.00046 0.00000 -0.00056 -0.00064 1.93820 A16 1.84164 -0.00008 0.00000 -0.00025 -0.00016 1.84148 A17 2.00220 -0.00037 0.00000 -0.00374 -0.00418 1.99803 A18 1.87986 0.00069 0.00000 0.00208 0.00186 1.88172 A19 1.88483 0.00022 0.00000 -0.00291 -0.00248 1.88235 A20 1.91285 0.00006 0.00000 0.00602 0.00621 1.91906 A21 2.48034 0.00019 0.00000 -0.01365 -0.01364 2.46670 A22 3.94745 -0.00070 0.00000 0.03055 0.03067 3.97812 A23 1.65996 0.00140 0.00000 -0.02010 -0.01998 1.63999 A24 1.90777 0.00008 0.00000 0.00248 0.00252 1.91029 A25 1.91334 0.00117 0.00000 -0.00239 -0.00252 1.91082 A26 1.98739 -0.00035 0.00000 0.00104 0.00118 1.98857 A27 1.85033 -0.00098 0.00000 -0.00239 -0.00236 1.84796 A28 1.88411 0.00090 0.00000 0.00189 0.00175 1.88586 A29 1.91568 -0.00087 0.00000 -0.00079 -0.00075 1.91493 A30 2.14161 0.00007 0.00000 -0.00623 -0.00691 2.13470 A31 2.11295 0.00045 0.00000 0.00063 -0.00019 2.11276 A32 1.54029 -0.00152 0.00000 0.00420 0.00405 1.54434 A33 1.98289 0.00045 0.00000 0.00619 0.00769 1.99058 A34 1.45022 0.00121 0.00000 0.05669 0.05724 1.50746 A35 2.01462 -0.00262 0.00000 -0.06456 -0.06490 1.94972 A36 1.36638 -0.00129 0.00000 0.03908 0.03954 1.40592 A37 2.00225 -0.00224 0.00000 -0.04492 -0.04545 1.95680 A38 1.73487 0.00042 0.00000 0.00490 0.00485 1.73972 A39 2.22160 0.00008 0.00000 -0.00144 -0.00082 2.22078 A40 2.11922 0.00008 0.00000 -0.00263 -0.00303 2.11619 A41 1.86842 0.00113 0.00000 0.00323 0.00303 1.87144 A42 1.68921 0.00227 0.00000 0.06620 0.06656 1.75576 A43 1.54068 -0.00285 0.00000 0.00173 0.00140 1.54208 A44 1.87116 -0.00162 0.00000 -0.04053 -0.04062 1.83054 A45 2.16333 0.00165 0.00000 0.06154 0.06130 2.22463 A46 1.68135 -0.00128 0.00000 -0.04306 -0.04256 1.63880 A47 2.22335 0.00137 0.00000 -0.00229 -0.00315 2.22020 A48 1.88576 -0.00074 0.00000 -0.00430 -0.00386 1.88191 A49 2.09895 0.00041 0.00000 -0.00589 -0.00609 2.09286 A50 2.35410 -0.00042 0.00000 -0.00195 -0.00178 2.35232 A51 1.88594 0.00082 0.00000 0.00218 0.00176 1.88770 A52 2.04244 -0.00035 0.00000 0.00021 0.00039 2.04282 A53 1.09831 -0.00048 0.00000 -0.01392 -0.01380 1.08451 A54 1.88187 -0.00117 0.00000 -0.00047 -0.00024 1.88163 A55 1.36748 0.00059 0.00000 0.01618 0.01571 1.38319 A56 2.09409 0.00002 0.00000 0.00615 0.00602 2.10011 A57 1.89777 -0.00001 0.00000 -0.00008 -0.00021 1.89756 A58 2.35811 0.00093 0.00000 0.00218 0.00218 2.36030 A59 2.02689 -0.00092 0.00000 -0.00221 -0.00209 2.02480 D1 0.04378 0.00051 0.00000 -0.00516 -0.00512 0.03867 D2 3.07477 -0.00119 0.00000 -0.02118 -0.02106 3.05372 D3 -3.01357 0.00068 0.00000 0.00211 0.00225 -3.01132 D4 0.01742 -0.00101 0.00000 -0.01391 -0.01369 0.00373 D5 2.80136 0.00264 0.00000 -0.00966 -0.00956 2.79179 D6 0.00065 -0.00095 0.00000 -0.01301 -0.01318 -0.01252 D7 -2.07437 0.00308 0.00000 0.06176 0.06199 -2.01238 D8 -0.42661 0.00242 0.00000 -0.01696 -0.01694 -0.44355 D9 3.05587 -0.00117 0.00000 -0.02031 -0.02056 3.03532 D10 0.98085 0.00286 0.00000 0.05446 0.05461 1.03546 D11 -3.06603 0.00373 0.00000 0.02097 0.02066 -3.04537 D12 0.49390 -0.00149 0.00000 0.02303 0.02311 0.51701 D13 -1.41182 0.00071 0.00000 0.04846 0.04852 -1.36329 D14 -0.03793 0.00195 0.00000 0.00480 0.00461 -0.03333 D15 -2.76118 -0.00327 0.00000 0.00686 0.00706 -2.75413 D16 1.61628 -0.00107 0.00000 0.03229 0.03247 1.64875 D17 1.81000 -0.00386 0.00000 -0.03317 -0.03283 1.77716 D18 1.42361 -0.00283 0.00000 -0.03225 -0.03223 1.39138 D19 -1.73241 0.00136 0.00000 -0.03587 -0.03585 -1.76827 D20 -2.11880 0.00239 0.00000 -0.03495 -0.03525 -2.15406 D21 -2.72912 0.00353 0.00000 0.00849 0.00825 -2.72086 D22 1.52165 0.00298 0.00000 0.00645 0.00647 1.52811 D23 -0.58555 0.00318 0.00000 0.00132 0.00131 -0.58424 D24 0.81085 -0.00143 0.00000 0.01233 0.01221 0.82306 D25 -1.22157 -0.00198 0.00000 0.01029 0.01043 -1.21114 D26 2.95442 -0.00178 0.00000 0.00516 0.00527 2.95969 D27 -0.78884 0.00023 0.00000 -0.05152 -0.05189 -0.84073 D28 -2.82126 -0.00032 0.00000 -0.05356 -0.05367 -2.87493 D29 1.35473 -0.00012 0.00000 -0.05869 -0.05883 1.29590 D30 1.02118 0.00078 0.00000 0.00719 0.00844 1.02962 D31 -1.20340 -0.00036 0.00000 0.00576 0.00606 -1.19734 D32 2.96393 0.00043 0.00000 0.01758 0.01761 2.98154 D33 3.12778 0.00057 0.00000 0.01038 0.01067 3.13845 D34 0.90321 -0.00056 0.00000 0.00895 0.00829 0.91149 D35 -1.21265 0.00023 0.00000 0.02077 0.01984 -1.19281 D36 -1.14109 0.00065 0.00000 0.02287 0.02390 -1.11718 D37 2.91752 -0.00049 0.00000 0.02144 0.02152 2.93904 D38 0.80166 0.00031 0.00000 0.03325 0.03307 0.83473 D39 -0.01653 0.00067 0.00000 0.01187 0.01265 -0.00389 D40 2.02156 -0.00056 0.00000 0.00000 -0.00046 2.02110 D41 1.37507 -0.00077 0.00000 0.00309 0.00293 1.37800 D42 -2.89932 -0.00071 0.00000 0.00369 0.00347 -2.89585 D43 -0.83480 -0.00014 0.00000 0.01036 0.01047 -0.82433 D44 2.29653 -0.00107 0.00000 -0.02481 -0.02475 2.27179 D45 -1.96548 -0.00155 0.00000 -0.02762 -0.02757 -1.99305 D46 0.18805 -0.00204 0.00000 -0.02973 -0.02963 0.15842 D47 -1.81427 -0.00177 0.00000 -0.03048 -0.03045 -1.84472 D48 0.20690 -0.00224 0.00000 -0.03329 -0.03327 0.17363 D49 2.36043 -0.00274 0.00000 -0.03540 -0.03533 2.32510 D50 0.22902 -0.00078 0.00000 -0.02635 -0.02624 0.20278 D51 2.25020 -0.00126 0.00000 -0.02916 -0.02906 2.22113 D52 -1.87946 -0.00175 0.00000 -0.03127 -0.03112 -1.91058 D53 -0.62772 0.00110 0.00000 0.02246 0.02250 -0.60522 D54 1.57796 0.00088 0.00000 0.03277 0.03301 1.61097 D55 -2.62959 0.00150 0.00000 0.02459 0.02468 -2.60492 D56 -0.74126 -0.00100 0.00000 0.01931 0.01929 -0.72197 D57 1.62784 0.00048 0.00000 0.03369 0.03377 1.66161 D58 0.29940 -0.00112 0.00000 0.03802 0.03793 0.33733 D59 3.12312 0.00223 0.00000 0.04035 0.04014 -3.11993 D60 -1.15683 -0.00008 0.00000 -0.00569 -0.00510 -1.16193 D61 -1.82225 -0.00163 0.00000 0.03282 0.03267 -1.78958 D62 1.00146 0.00172 0.00000 0.03516 0.03488 1.03635 D63 3.00470 -0.00059 0.00000 -0.01089 -0.01036 2.99434 D64 2.45166 -0.00051 0.00000 0.03503 0.03491 2.48657 D65 -1.00781 0.00284 0.00000 0.03737 0.03712 -0.97069 D66 0.99543 0.00053 0.00000 -0.00868 -0.00812 0.98731 D67 1.17479 0.00030 0.00000 0.01526 0.01481 1.18960 D68 -1.02173 0.00092 0.00000 0.00396 0.00377 -1.01796 D69 -3.00781 0.00023 0.00000 0.01462 0.01452 -2.99329 D70 -2.95737 0.00048 0.00000 0.00168 0.00197 -2.95540 D71 1.12930 0.00110 0.00000 -0.00961 -0.00908 1.12022 D72 -0.85678 0.00040 0.00000 0.00104 0.00168 -0.85510 D73 -0.98689 0.00136 0.00000 0.03043 0.02947 -0.95742 D74 3.09978 0.00198 0.00000 0.01914 0.01842 3.11820 D75 1.11370 0.00129 0.00000 0.02980 0.02918 1.14288 D76 0.02270 -0.00101 0.00000 -0.01605 -0.01577 0.00693 D77 1.64628 -0.00265 0.00000 0.03686 0.03703 1.68331 D78 -1.90794 0.00003 0.00000 0.00283 0.00286 -1.90508 D79 -1.61782 0.00248 0.00000 -0.03265 -0.03253 -1.65036 D80 -1.61022 0.00216 0.00000 -0.03812 -0.03835 -1.64857 D81 0.00575 0.00084 0.00000 0.02027 0.02027 0.02602 D82 2.73472 0.00352 0.00000 -0.01377 -0.01390 2.72082 D83 1.92906 -0.00092 0.00000 -0.03004 -0.02982 1.89924 D84 1.93667 -0.00124 0.00000 -0.03551 -0.03564 1.90103 D85 -2.73055 -0.00257 0.00000 0.02287 0.02298 -2.70756 D86 -0.00158 0.00012 0.00000 -0.01116 -0.01119 -0.01277 D87 2.14600 -0.00208 0.00000 -0.04032 -0.04095 2.10505 D88 -0.96241 -0.00230 0.00000 -0.03598 -0.03640 -0.99881 D89 2.58096 -0.00256 0.00000 0.03935 0.03902 2.61998 D90 -2.70682 -0.00333 0.00000 0.00827 0.00809 -2.69873 D91 0.46795 -0.00355 0.00000 0.01261 0.01264 0.48059 D92 -0.93707 0.00058 0.00000 0.03715 0.03701 -0.90006 D93 0.05833 -0.00019 0.00000 0.00607 0.00609 0.06442 D94 -3.05008 -0.00041 0.00000 0.01041 0.01063 -3.03945 D95 1.23884 -0.00029 0.00000 -0.03015 -0.03019 1.20865 D96 -1.85965 -0.00161 0.00000 -0.04347 -0.04356 -1.90321 D97 0.79406 0.00040 0.00000 -0.01977 -0.01991 0.77416 D98 -2.30443 -0.00092 0.00000 -0.03308 -0.03328 -2.33771 D99 3.04273 0.00131 0.00000 0.02599 0.02608 3.06881 D100 -0.05576 -0.00001 0.00000 0.01267 0.01271 -0.04305 D101 -0.47667 0.00406 0.00000 -0.00420 -0.00437 -0.48104 D102 2.70802 0.00274 0.00000 -0.01752 -0.01774 2.69028 D103 1.46439 0.00268 0.00000 0.03897 0.03886 1.50325 D104 0.09154 -0.00017 0.00000 -0.00863 -0.00870 0.08284 D105 -1.64292 0.00163 0.00000 0.02845 0.02827 -1.61465 D106 -3.01578 -0.00121 0.00000 -0.01915 -0.01928 -3.03506 D107 -0.09332 0.00030 0.00000 0.00201 0.00202 -0.09130 D108 3.02219 0.00050 0.00000 -0.00132 -0.00146 3.02073 Item Value Threshold Converged? Maximum Force 0.012392 0.000450 NO RMS Force 0.002321 0.000300 NO Maximum Displacement 0.154337 0.001800 NO RMS Displacement 0.037080 0.001200 NO Predicted change in Energy=-9.119944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.078528 1.732992 1.340574 2 6 0 0.796859 1.081126 1.474416 3 6 0 0.633965 -0.175314 2.131313 4 1 0 -0.367735 -0.486081 2.459015 5 6 0 1.708429 -1.024188 2.199666 6 1 0 1.590582 -2.031502 2.617179 7 6 0 3.092585 -0.469599 2.231661 8 1 0 3.834441 -1.218806 1.857415 9 1 0 3.314975 -0.277945 3.318276 10 6 0 3.277225 0.808001 1.431688 11 1 0 3.792059 1.578477 2.069749 12 1 0 3.969871 0.612195 0.566068 13 6 0 2.006354 1.396849 0.933834 14 1 0 2.139909 2.313141 0.334210 15 1 0 1.014520 -0.073825 -0.977317 16 6 0 1.812199 -0.678329 -0.542326 17 6 0 1.674618 -1.832247 0.199778 18 1 0 0.742798 -2.346844 0.457370 19 6 0 2.950215 -2.611519 0.077578 20 8 0 3.376811 -3.641935 0.568382 21 8 0 3.806653 -1.916105 -0.793663 22 6 0 3.179441 -0.694209 -1.133111 23 8 0 3.851142 0.089398 -1.782194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099611 0.000000 3 C 2.185073 1.427126 0.000000 4 H 2.501766 2.186745 1.098803 0.000000 5 C 3.396071 2.406096 1.371034 2.160388 0.000000 6 H 4.311271 3.409451 2.143972 2.499669 1.096762 7 C 3.962499 2.872024 2.478202 3.467819 1.491468 8 H 4.928647 3.829266 3.377416 4.307794 2.162160 9 H 4.412599 3.404086 2.933808 3.787348 2.095031 10 C 3.482095 2.495724 2.905719 4.001972 2.531368 11 H 3.941701 3.094026 3.612911 4.660237 3.336504 12 H 4.271485 3.333616 3.768081 4.858424 3.234272 13 C 2.150618 1.361905 2.406055 3.392329 2.748183 14 H 2.504157 2.149817 3.419043 4.317258 3.847580 15 H 3.135595 2.718875 3.133480 3.726789 3.387908 16 C 3.596474 2.862489 2.964726 3.714446 2.765665 17 C 4.133505 3.298925 2.749403 3.329793 2.157233 18 H 4.254373 3.576071 2.743989 2.949967 2.391121 19 C 5.444558 4.497080 3.939281 4.604076 2.926587 20 O 6.436263 5.457504 4.688647 5.249336 3.506733 21 O 5.741560 4.815230 4.653148 5.481824 3.762722 22 C 4.756551 3.953189 4.171950 5.052637 3.657891 23 O 5.281608 4.573584 5.073050 6.009821 4.656877 6 7 8 9 10 6 H 0.000000 7 C 2.200949 0.000000 8 H 2.504520 1.118804 0.000000 9 H 2.557348 1.125576 1.813610 0.000000 10 C 3.508979 1.518654 2.144687 2.177136 0.000000 11 H 4.263582 2.170276 2.805651 2.287517 1.125082 12 H 4.105754 2.171200 2.244657 2.965787 1.125787 13 C 3.841889 2.519500 3.322131 3.194212 1.486511 14 H 4.938587 3.500222 4.203124 4.123004 2.182520 15 H 4.133370 3.843504 4.159163 4.877077 3.420636 16 C 3.444222 3.062345 3.184389 4.162078 2.872665 17 C 2.427054 2.827717 2.790860 3.851189 3.325186 18 H 2.341571 3.491941 3.576430 4.368206 4.162411 19 C 2.938468 3.041079 2.426793 4.010080 3.692379 20 O 3.159379 3.593187 2.782549 4.345361 4.533998 21 O 4.069169 3.428536 2.741389 4.453466 3.557138 22 C 4.286899 3.373379 3.106038 4.472862 2.973952 23 O 5.381713 4.122974 3.867613 5.141713 3.342874 11 12 13 14 15 11 H 0.000000 12 H 1.796211 0.000000 13 C 2.124155 2.146237 0.000000 14 H 2.506277 2.509131 1.103167 0.000000 15 H 4.441782 3.403933 2.607510 2.946898 0.000000 16 C 3.979441 2.747642 2.554037 3.134422 1.091299 17 C 4.428700 3.373078 3.328055 4.173586 2.216604 18 H 5.225505 4.379695 3.979803 4.866473 2.701625 19 C 4.715243 3.416234 4.206074 4.997473 3.361489 20 O 5.447865 4.295270 5.234601 6.086682 4.549837 21 O 4.517903 2.875380 4.147407 4.683659 3.350184 22 C 3.974759 2.284443 3.165583 3.503971 2.257439 23 O 4.130171 2.408681 3.534045 3.514615 2.953116 16 17 18 19 20 16 C 0.000000 17 C 1.378831 0.000000 18 H 2.219674 1.095195 0.000000 19 C 2.327356 1.499781 2.255434 0.000000 20 O 3.530530 2.511632 2.937279 1.218454 0.000000 21 O 2.360743 2.353621 3.337339 1.405756 2.240183 22 C 1.489507 2.310025 3.346351 2.279121 3.409270 23 O 2.506784 3.515422 4.540124 3.400790 4.435431 21 22 23 21 O 0.000000 22 C 1.414797 0.000000 23 O 2.236340 1.219233 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.345346 0.561551 -1.362682 2 6 0 -2.560078 0.252872 -0.657546 3 6 0 -2.157888 -1.115913 -0.620656 4 1 0 -2.612354 -1.830068 -1.321235 5 6 0 -1.107376 -1.469632 0.186215 6 1 0 -0.717679 -2.494658 0.167681 7 6 0 -0.835488 -0.697699 1.433081 8 1 0 0.236041 -0.794404 1.739995 9 1 0 -1.466861 -1.180833 2.229869 10 6 0 -1.161381 0.782674 1.340351 11 1 0 -1.791958 1.083453 2.222232 12 1 0 -0.211867 1.381984 1.421878 13 6 0 -1.889985 1.163411 0.101847 14 1 0 -2.108673 2.241760 0.022359 15 1 0 -0.302400 1.023457 -1.961910 16 6 0 0.244900 0.537367 -1.152520 17 6 0 0.542287 -0.803785 -1.033996 18 1 0 0.298255 -1.601489 -1.743622 19 6 0 1.749071 -0.930301 -0.152515 20 8 0 2.374594 -1.864460 0.317269 21 8 0 2.178591 0.363529 0.190510 22 6 0 1.242718 1.284197 -0.336900 23 8 0 1.399586 2.449693 -0.015121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2485260 0.8198184 0.6383917 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6882386743 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.012755 -0.000361 0.018391 Ang= -2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.481939581339E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000956790 -0.001645796 -0.002315156 2 6 0.004201229 0.000623811 -0.004418386 3 6 0.003256110 -0.004504666 -0.001343854 4 1 -0.000532877 -0.000381281 -0.001548058 5 6 -0.001889622 0.013338080 0.032008759 6 1 0.000655040 -0.004576225 0.002836043 7 6 -0.001458025 -0.000003037 -0.001747788 8 1 0.001495559 -0.004099020 0.001973159 9 1 0.002299787 0.000349135 -0.000175031 10 6 -0.002375157 -0.001641418 -0.003535322 11 1 -0.000983395 0.000584080 0.000541945 12 1 0.001285086 0.002505102 0.001911783 13 6 0.001322617 0.010608793 0.016041545 14 1 -0.002029332 -0.003290700 -0.004511436 15 1 0.002563615 0.006124118 0.006823772 16 6 -0.001730974 -0.018007819 -0.020088932 17 6 -0.006884151 -0.004178451 -0.028321380 18 1 0.001004107 0.001641976 0.003644434 19 6 0.000573886 0.006293061 0.004575762 20 8 -0.001095404 -0.001041613 -0.002134435 21 8 0.001612133 0.000950979 0.001059339 22 6 0.000191879 0.002029700 0.002184734 23 8 -0.000525323 -0.001678809 -0.003461497 ------------------------------------------------------------------- Cartesian Forces: Max 0.032008759 RMS 0.007216912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010861899 RMS 0.001844225 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 --- -0.01293 0.00058 0.00200 0.00447 0.00648 Eigenvalues --- 0.00768 0.00885 0.01025 0.01182 0.01325 Eigenvalues --- 0.01641 0.01740 0.01857 0.02120 0.02284 Eigenvalues --- 0.02464 0.02540 0.02868 0.02951 0.03029 Eigenvalues --- 0.03237 0.03371 0.03709 0.03798 0.04051 Eigenvalues --- 0.04211 0.04331 0.04902 0.06647 0.07496 Eigenvalues --- 0.08269 0.08592 0.08644 0.10716 0.11088 Eigenvalues --- 0.11466 0.12423 0.14142 0.14661 0.19268 Eigenvalues --- 0.22591 0.25743 0.28134 0.29001 0.30654 Eigenvalues --- 0.31300 0.32147 0.33085 0.33143 0.34255 Eigenvalues --- 0.34496 0.35253 0.36217 0.36562 0.37840 Eigenvalues --- 0.41062 0.42675 0.45825 0.48727 0.50436 Eigenvalues --- 0.63502 1.16802 1.180821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 D89 R9 D77 1 0.46274 0.41539 -0.17863 0.16258 -0.15801 D85 D82 D102 D91 A36 1 -0.15289 0.14411 0.14201 -0.13909 -0.13285 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00193 -0.00105 0.01714 -0.01293 2 R2 -0.02936 0.05918 -0.00465 0.00058 3 R3 0.04152 -0.04689 0.00212 0.00200 4 R4 -0.00181 0.00021 0.00934 0.00447 5 R5 0.04531 -0.05922 0.00654 0.00648 6 R6 0.00766 -0.00434 0.00443 0.00768 7 R7 0.01583 -0.01654 0.00389 0.00885 8 R8 -0.18576 0.41539 0.00140 0.01025 9 R9 0.03257 0.16258 0.00106 0.01182 10 R10 0.13965 -0.00376 0.00334 0.01325 11 R11 0.00789 0.00239 -0.00383 0.01641 12 R12 -0.00196 0.00237 0.00060 0.01740 13 R13 0.00448 0.00086 -0.00086 0.01857 14 R14 0.26331 0.08428 0.00076 0.02120 15 R15 0.31604 -0.05731 0.00013 0.02284 16 R16 -0.00149 0.00028 0.00170 0.02464 17 R17 -0.00220 -0.00107 0.00046 0.02540 18 R18 0.02057 -0.00939 0.00047 0.02868 19 R19 0.00484 -0.00098 -0.00266 0.02951 20 R20 -0.45857 0.46274 0.00054 0.03029 21 R21 0.00887 0.00094 0.00129 0.03237 22 R22 0.05009 -0.07798 0.00037 0.03371 23 R23 -0.00046 0.03112 -0.00006 0.03709 24 R24 0.00645 -0.00523 0.00049 0.03798 25 R25 0.00118 0.00008 -0.00043 0.04051 26 R26 0.00072 -0.00262 -0.00108 0.04211 27 R27 -0.00157 0.00714 0.00261 0.04331 28 R28 -0.00357 -0.00081 -0.00344 0.04902 29 R29 0.00060 -0.00518 -0.00065 0.06647 30 A1 0.01988 -0.01836 -0.00309 0.07496 31 A2 -0.00667 0.01352 -0.00090 0.08269 32 A3 -0.01246 0.00455 0.00085 0.08592 33 A4 0.01734 -0.02749 0.00476 0.08644 34 A5 -0.00628 0.01415 -0.00021 0.10716 35 A6 -0.00966 0.01176 0.00046 0.11088 36 A7 -0.00697 0.02574 0.00023 0.11466 37 A8 -0.02935 0.02294 -0.00167 0.12423 38 A9 -0.01579 0.01753 0.00040 0.14142 39 A10 -0.01054 0.00661 0.00139 0.14661 40 A11 0.10573 -0.11182 -0.00194 0.19268 41 A12 0.03051 -0.04627 -0.00095 0.22591 42 A13 -0.10362 0.13043 -0.00093 0.25743 43 A14 -0.09962 0.10861 0.00005 0.28134 44 A15 -0.00282 -0.00119 0.00189 0.29001 45 A16 0.00113 -0.00309 -0.00128 0.30654 46 A17 -0.01329 0.01231 -0.00223 0.31300 47 A18 -0.00142 -0.01203 0.00122 0.32147 48 A19 0.00860 0.01197 0.00169 0.33085 49 A20 0.00825 -0.01018 0.00271 0.33143 50 A21 -0.04739 0.01792 0.00215 0.34255 51 A22 0.09681 -0.07863 -0.00009 0.34496 52 A23 -0.06921 0.05745 -0.00132 0.35253 53 A24 0.00374 -0.00828 -0.00094 0.36217 54 A25 -0.00252 0.00541 0.00010 0.36562 55 A26 -0.00253 0.01006 0.00460 0.37840 56 A27 0.00557 0.00334 -0.00051 0.41062 57 A28 -0.00457 -0.01024 -0.00136 0.42675 58 A29 0.00094 -0.00099 -0.00159 0.45825 59 A30 -0.03152 0.01955 -0.00371 0.48727 60 A31 -0.01752 -0.00511 -0.00051 0.50436 61 A32 0.05589 -0.03704 -0.00200 0.63502 62 A33 0.01031 0.02038 0.00065 1.16802 63 A34 0.10657 -0.08429 -0.00054 1.18082 64 A35 -0.04884 0.01729 0.000001000.00000 65 A36 0.10206 -0.13285 0.000001000.00000 66 A37 -0.02491 0.06070 0.000001000.00000 67 A38 0.04816 -0.02076 0.000001000.00000 68 A39 -0.03542 0.02778 0.000001000.00000 69 A40 -0.01317 0.01195 0.000001000.00000 70 A41 -0.00572 0.00273 0.000001000.00000 71 A42 0.06282 -0.09470 0.000001000.00000 72 A43 0.04853 -0.08310 0.000001000.00000 73 A44 0.01465 0.01545 0.000001000.00000 74 A45 0.06071 -0.11331 0.000001000.00000 75 A46 0.00632 0.02631 0.000001000.00000 76 A47 -0.03466 0.03956 0.000001000.00000 77 A48 -0.00855 0.02096 0.000001000.00000 78 A49 -0.01501 0.01600 0.000001000.00000 79 A50 -0.00146 0.00837 0.000001000.00000 80 A51 0.00236 -0.00887 0.000001000.00000 81 A52 -0.00080 0.00018 0.000001000.00000 82 A53 -0.04256 0.02465 0.000001000.00000 83 A54 0.01019 -0.00683 0.000001000.00000 84 A55 -0.02530 -0.02262 0.000001000.00000 85 A56 0.03654 -0.01083 0.000001000.00000 86 A57 0.00214 -0.00868 0.000001000.00000 87 A58 -0.00204 0.00194 0.000001000.00000 88 A59 0.00000 0.00704 0.000001000.00000 89 D1 -0.01424 0.00592 0.000001000.00000 90 D2 -0.00275 -0.00699 0.000001000.00000 91 D3 -0.02297 0.00874 0.000001000.00000 92 D4 -0.01148 -0.00418 0.000001000.00000 93 D5 -0.13791 0.11860 0.000001000.00000 94 D6 0.00056 -0.01136 0.000001000.00000 95 D7 0.02680 -0.00665 0.000001000.00000 96 D8 -0.12755 0.11398 0.000001000.00000 97 D9 0.01092 -0.01598 0.000001000.00000 98 D10 0.03717 -0.01127 0.000001000.00000 99 D11 -0.01201 0.05694 0.000001000.00000 100 D12 0.11746 -0.09443 0.000001000.00000 101 D13 0.10175 -0.05842 0.000001000.00000 102 D14 0.00179 0.04076 0.000001000.00000 103 D15 0.13127 -0.11061 0.000001000.00000 104 D16 0.11556 -0.07461 0.000001000.00000 105 D17 0.04381 -0.04299 0.000001000.00000 106 D18 0.04083 -0.02784 0.000001000.00000 107 D19 -0.08486 0.10583 0.000001000.00000 108 D20 -0.08784 0.12097 0.000001000.00000 109 D21 -0.08100 0.06074 0.000001000.00000 110 D22 -0.07854 0.07734 0.000001000.00000 111 D23 -0.08170 0.08487 0.000001000.00000 112 D24 0.04169 -0.08822 0.000001000.00000 113 D25 0.04415 -0.07163 0.000001000.00000 114 D26 0.04099 -0.06410 0.000001000.00000 115 D27 -0.09082 0.05992 0.000001000.00000 116 D28 -0.08836 0.07651 0.000001000.00000 117 D29 -0.09152 0.08404 0.000001000.00000 118 D30 -0.01182 -0.00837 0.000001000.00000 119 D31 0.00648 -0.02084 0.000001000.00000 120 D32 0.00616 -0.01519 0.000001000.00000 121 D33 0.00140 -0.00349 0.000001000.00000 122 D34 0.01970 -0.01596 0.000001000.00000 123 D35 0.01938 -0.01031 0.000001000.00000 124 D36 0.01469 -0.02350 0.000001000.00000 125 D37 0.03299 -0.03597 0.000001000.00000 126 D38 0.03267 -0.03032 0.000001000.00000 127 D39 0.00160 -0.00405 0.000001000.00000 128 D40 0.02308 -0.00368 0.000001000.00000 129 D41 -0.01055 0.02628 0.000001000.00000 130 D42 -0.01153 0.01502 0.000001000.00000 131 D43 0.00211 0.00294 0.000001000.00000 132 D44 -0.04946 0.00285 0.000001000.00000 133 D45 -0.04209 0.00524 0.000001000.00000 134 D46 -0.04458 0.01526 0.000001000.00000 135 D47 -0.05580 0.01909 0.000001000.00000 136 D48 -0.04843 0.02148 0.000001000.00000 137 D49 -0.05092 0.03150 0.000001000.00000 138 D50 -0.04802 0.00596 0.000001000.00000 139 D51 -0.04065 0.00835 0.000001000.00000 140 D52 -0.04314 0.01837 0.000001000.00000 141 D53 -0.00581 -0.00573 0.000001000.00000 142 D54 0.00040 0.00858 0.000001000.00000 143 D55 -0.00171 -0.01003 0.000001000.00000 144 D56 0.06291 -0.06688 0.000001000.00000 145 D57 0.05648 -0.08295 0.000001000.00000 146 D58 0.15107 -0.11297 0.000001000.00000 147 D59 0.01716 0.00409 0.000001000.00000 148 D60 0.01318 -0.01301 0.000001000.00000 149 D61 0.15128 -0.10160 0.000001000.00000 150 D62 0.01738 0.01546 0.000001000.00000 151 D63 0.01339 -0.00164 0.000001000.00000 152 D64 0.14668 -0.09943 0.000001000.00000 153 D65 0.01278 0.01763 0.000001000.00000 154 D66 0.00879 0.00053 0.000001000.00000 155 D67 0.00358 -0.02945 0.000001000.00000 156 D68 0.00526 -0.01442 0.000001000.00000 157 D69 -0.00409 -0.02866 0.000001000.00000 158 D70 -0.04088 -0.00034 0.000001000.00000 159 D71 -0.03920 0.01468 0.000001000.00000 160 D72 -0.04854 0.00045 0.000001000.00000 161 D73 0.00837 -0.01080 0.000001000.00000 162 D74 0.01005 0.00422 0.000001000.00000 163 D75 0.00071 -0.01001 0.000001000.00000 164 D76 -0.00098 0.01224 0.000001000.00000 165 D77 0.10122 -0.15801 0.000001000.00000 166 D78 -0.03998 0.02736 0.000001000.00000 167 D79 -0.10133 0.12899 0.000001000.00000 168 D80 -0.10205 0.13075 0.000001000.00000 169 D81 0.00088 -0.04127 0.000001000.00000 170 D82 -0.14032 0.14411 0.000001000.00000 171 D83 0.04101 0.01736 0.000001000.00000 172 D84 0.04029 0.01913 0.000001000.00000 173 D85 0.14322 -0.15289 0.000001000.00000 174 D86 0.00202 0.03248 0.000001000.00000 175 D87 -0.01283 0.03862 0.000001000.00000 176 D88 -0.01630 0.02801 0.000001000.00000 177 D89 0.15678 -0.17863 0.000001000.00000 178 D90 0.13420 -0.12849 0.000001000.00000 179 D91 0.13073 -0.13909 0.000001000.00000 180 D92 0.01831 -0.07044 0.000001000.00000 181 D93 -0.00427 -0.02030 0.000001000.00000 182 D94 -0.00774 -0.03090 0.000001000.00000 183 D95 -0.06757 0.04274 0.000001000.00000 184 D96 -0.07200 0.05697 0.000001000.00000 185 D97 -0.06227 0.05706 0.000001000.00000 186 D98 -0.06670 0.07129 0.000001000.00000 187 D99 0.00533 -0.04859 0.000001000.00000 188 D100 0.00091 -0.03436 0.000001000.00000 189 D101 -0.12980 0.12778 0.000001000.00000 190 D102 -0.13422 0.14201 0.000001000.00000 191 D103 0.01640 -0.03252 0.000001000.00000 192 D104 -0.00284 0.02071 0.000001000.00000 193 D105 0.01290 -0.02138 0.000001000.00000 194 D106 -0.00634 0.03185 0.000001000.00000 195 D107 0.00398 -0.00070 0.000001000.00000 196 D108 0.00664 0.00756 0.000001000.00000 RFO step: Lambda0=1.185303722D-02 Lambda=-1.30423650D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.03657021 RMS(Int)= 0.00073705 Iteration 2 RMS(Cart)= 0.00062617 RMS(Int)= 0.00034722 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00034722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.00007 0.00000 0.00038 0.00038 2.07834 R2 2.69688 0.00237 0.00000 -0.01031 -0.01046 2.68641 R3 2.57363 -0.00366 0.00000 0.00799 0.00788 2.58151 R4 2.07644 0.00013 0.00000 0.00033 0.00033 2.07677 R5 2.59088 -0.00438 0.00000 0.00824 0.00820 2.59908 R6 2.07258 0.00128 0.00000 0.00168 0.00194 2.07452 R7 2.81847 -0.00035 0.00000 -0.00028 -0.00042 2.81804 R8 4.07658 0.01086 0.00000 -0.03838 -0.03789 4.03869 R9 4.58647 0.00807 0.00000 0.05304 0.05303 4.63950 R10 4.42493 0.00303 0.00000 0.07495 0.07456 4.49949 R11 2.11423 0.00428 0.00000 0.00411 0.00437 2.11861 R12 2.12703 0.00034 0.00000 -0.00047 -0.00047 2.12656 R13 2.86984 0.00134 0.00000 0.00275 0.00330 2.87314 R14 5.18047 0.00216 0.00000 -0.00254 -0.00224 5.17824 R15 5.86956 0.00471 0.00000 0.10660 0.10578 5.97534 R16 2.12610 0.00026 0.00000 0.00007 0.00007 2.12617 R17 2.12743 -0.00108 0.00000 0.00065 0.00065 2.12808 R18 2.80910 -0.00151 0.00000 0.00154 0.00221 2.81130 R19 2.08468 -0.00053 0.00000 -0.00090 -0.00090 2.08379 R20 4.82643 0.00874 0.00000 -0.18462 -0.18474 4.64169 R21 2.06226 -0.00120 0.00000 -0.00142 -0.00142 2.06084 R22 2.60561 -0.00232 0.00000 0.01403 0.01396 2.61957 R23 2.81476 -0.00086 0.00000 -0.00541 -0.00537 2.80939 R24 2.06962 -0.00142 0.00000 -0.00136 -0.00138 2.06824 R25 2.83418 -0.00122 0.00000 -0.00185 -0.00201 2.83217 R26 2.30254 -0.00036 0.00000 0.00105 0.00105 2.30360 R27 2.65649 -0.00141 0.00000 -0.00168 -0.00160 2.65490 R28 2.67358 -0.00175 0.00000 0.00050 0.00076 2.67434 R29 2.30402 0.00047 0.00000 0.00098 0.00098 2.30500 A1 2.07953 -0.00083 0.00000 0.00280 0.00271 2.08224 A2 2.11912 -0.00006 0.00000 -0.00225 -0.00237 2.11675 A3 2.08079 0.00087 0.00000 -0.00158 -0.00145 2.07934 A4 2.08326 -0.00029 0.00000 0.00434 0.00416 2.08742 A5 2.06985 -0.00014 0.00000 -0.00367 -0.00347 2.06638 A6 2.12287 0.00028 0.00000 -0.00243 -0.00256 2.12031 A7 2.09835 0.00033 0.00000 -0.00391 -0.00344 2.09492 A8 2.09226 0.00082 0.00000 -0.00036 -0.00054 2.09172 A9 1.74510 -0.00210 0.00000 -0.04986 -0.04970 1.69540 A10 2.01869 0.00046 0.00000 0.00300 0.00260 2.02129 A11 1.57799 -0.00120 0.00000 0.04696 0.04715 1.62515 A12 1.74540 -0.00064 0.00000 0.00941 0.00887 1.75427 A13 1.09473 0.00177 0.00000 -0.04134 -0.04111 1.05362 A14 1.38112 0.00088 0.00000 -0.04326 -0.04281 1.33831 A15 1.93820 -0.00053 0.00000 -0.00196 -0.00204 1.93616 A16 1.84148 -0.00008 0.00000 0.00114 0.00114 1.84261 A17 1.99803 0.00001 0.00000 -0.00356 -0.00400 1.99403 A18 1.88172 0.00044 0.00000 0.00006 -0.00016 1.88156 A19 1.88235 0.00029 0.00000 0.00001 0.00048 1.88283 A20 1.91906 -0.00010 0.00000 0.00461 0.00486 1.92392 A21 2.46670 0.00014 0.00000 -0.01604 -0.01616 2.45054 A22 3.97812 -0.00084 0.00000 0.02901 0.02915 4.00727 A23 1.63999 0.00128 0.00000 -0.02155 -0.02146 1.61853 A24 1.91029 -0.00006 0.00000 0.00267 0.00265 1.91294 A25 1.91082 0.00088 0.00000 -0.00115 -0.00120 1.90963 A26 1.98857 -0.00006 0.00000 -0.00078 -0.00068 1.98790 A27 1.84796 -0.00062 0.00000 -0.00104 -0.00102 1.84694 A28 1.88586 0.00052 0.00000 0.00133 0.00123 1.88710 A29 1.91493 -0.00073 0.00000 -0.00101 -0.00097 1.91396 A30 2.13470 0.00024 0.00000 -0.00656 -0.00751 2.12719 A31 2.11276 0.00020 0.00000 -0.00118 -0.00185 2.11091 A32 1.54434 -0.00101 0.00000 0.00907 0.00899 1.55333 A33 1.99058 0.00040 0.00000 0.00699 0.00858 1.99917 A34 1.50746 0.00109 0.00000 0.06134 0.06202 1.56948 A35 1.94972 -0.00265 0.00000 -0.06982 -0.07031 1.87941 A36 1.40592 -0.00095 0.00000 0.04754 0.04801 1.45393 A37 1.95680 -0.00195 0.00000 -0.04224 -0.04277 1.91403 A38 1.73972 0.00034 0.00000 0.00150 0.00133 1.74106 A39 2.22078 0.00029 0.00000 -0.00278 -0.00216 2.21862 A40 2.11619 0.00029 0.00000 -0.00189 -0.00235 2.11384 A41 1.87144 0.00052 0.00000 0.00044 0.00022 1.87166 A42 1.75576 0.00143 0.00000 0.05949 0.05961 1.81537 A43 1.54208 -0.00227 0.00000 0.00850 0.00831 1.55040 A44 1.83054 -0.00139 0.00000 -0.04100 -0.04088 1.78967 A45 2.22463 0.00085 0.00000 0.05389 0.05356 2.27818 A46 1.63880 -0.00101 0.00000 -0.04024 -0.03970 1.59910 A47 2.22020 0.00138 0.00000 -0.00473 -0.00575 2.21444 A48 1.88191 -0.00067 0.00000 -0.00505 -0.00459 1.87732 A49 2.09286 0.00038 0.00000 -0.00404 -0.00412 2.08874 A50 2.35232 -0.00028 0.00000 -0.00220 -0.00202 2.35030 A51 1.88770 0.00073 0.00000 0.00381 0.00338 1.89109 A52 2.04282 -0.00043 0.00000 -0.00135 -0.00116 2.04167 A53 1.08451 -0.00024 0.00000 -0.01048 -0.01031 1.07420 A54 1.88163 -0.00052 0.00000 0.00037 0.00059 1.88222 A55 1.38319 0.00046 0.00000 0.01681 0.01641 1.39960 A56 2.10011 -0.00001 0.00000 0.00950 0.00923 2.10934 A57 1.89756 -0.00005 0.00000 0.00127 0.00114 1.89870 A58 2.36030 0.00072 0.00000 0.00156 0.00150 2.36180 A59 2.02480 -0.00067 0.00000 -0.00285 -0.00266 2.02214 D1 0.03867 0.00024 0.00000 -0.00742 -0.00730 0.03136 D2 3.05372 -0.00107 0.00000 -0.02308 -0.02286 3.03086 D3 -3.01132 0.00043 0.00000 0.00530 0.00550 -3.00583 D4 0.00373 -0.00088 0.00000 -0.01036 -0.01006 -0.00633 D5 2.79179 0.00231 0.00000 -0.01390 -0.01381 2.77798 D6 -0.01252 -0.00083 0.00000 -0.01249 -0.01261 -0.02514 D7 -2.01238 0.00293 0.00000 0.06521 0.06556 -1.94682 D8 -0.44355 0.00207 0.00000 -0.02664 -0.02659 -0.47015 D9 3.03532 -0.00107 0.00000 -0.02523 -0.02540 3.00992 D10 1.03546 0.00270 0.00000 0.05246 0.05277 1.08824 D11 -3.04537 0.00300 0.00000 0.02237 0.02207 -3.02331 D12 0.51701 -0.00148 0.00000 0.02511 0.02515 0.54216 D13 -1.36329 0.00039 0.00000 0.04673 0.04684 -1.31645 D14 -0.03333 0.00161 0.00000 0.00685 0.00671 -0.02662 D15 -2.75413 -0.00286 0.00000 0.00959 0.00979 -2.74434 D16 1.64875 -0.00100 0.00000 0.03122 0.03149 1.68024 D17 1.77716 -0.00312 0.00000 -0.03054 -0.03025 1.74692 D18 1.39138 -0.00234 0.00000 -0.02898 -0.02888 1.36249 D19 -1.76827 0.00125 0.00000 -0.03387 -0.03386 -1.80213 D20 -2.15406 0.00204 0.00000 -0.03231 -0.03250 -2.18655 D21 -2.72086 0.00275 0.00000 0.00314 0.00290 -2.71796 D22 1.52811 0.00255 0.00000 0.00341 0.00347 1.53158 D23 -0.58424 0.00272 0.00000 -0.00103 -0.00100 -0.58524 D24 0.82306 -0.00149 0.00000 0.00733 0.00722 0.83029 D25 -1.21114 -0.00169 0.00000 0.00760 0.00779 -1.20335 D26 2.95969 -0.00152 0.00000 0.00316 0.00332 2.96301 D27 -0.84073 0.00009 0.00000 -0.05116 -0.05148 -0.89221 D28 -2.87493 -0.00012 0.00000 -0.05089 -0.05091 -2.92585 D29 1.29590 0.00005 0.00000 -0.05533 -0.05539 1.24051 D30 1.02962 0.00080 0.00000 0.00993 0.01102 1.04064 D31 -1.19734 -0.00027 0.00000 0.00654 0.00663 -1.19071 D32 2.98154 0.00016 0.00000 0.01334 0.01335 2.99488 D33 3.13845 0.00065 0.00000 0.01011 0.01041 -3.13432 D34 0.91149 -0.00043 0.00000 0.00672 0.00601 0.91751 D35 -1.19281 0.00001 0.00000 0.01352 0.01273 -1.18008 D36 -1.11718 0.00082 0.00000 0.02345 0.02445 -1.09273 D37 2.93904 -0.00026 0.00000 0.02006 0.02005 2.95909 D38 0.83473 0.00018 0.00000 0.02686 0.02677 0.86151 D39 -0.00389 0.00080 0.00000 0.01240 0.01317 0.00928 D40 2.02110 -0.00061 0.00000 -0.00577 -0.00607 2.01503 D41 1.37800 -0.00002 0.00000 0.00585 0.00573 1.38373 D42 -2.89585 -0.00015 0.00000 0.00620 0.00591 -2.88994 D43 -0.82433 0.00013 0.00000 0.01170 0.01183 -0.81249 D44 2.27179 -0.00105 0.00000 -0.02980 -0.02980 2.24199 D45 -1.99305 -0.00132 0.00000 -0.03019 -0.03021 -2.02326 D46 0.15842 -0.00164 0.00000 -0.03294 -0.03287 0.12555 D47 -1.84472 -0.00152 0.00000 -0.03482 -0.03485 -1.87957 D48 0.17363 -0.00179 0.00000 -0.03522 -0.03526 0.13837 D49 2.32510 -0.00211 0.00000 -0.03796 -0.03792 2.28718 D50 0.20278 -0.00088 0.00000 -0.03221 -0.03207 0.17071 D51 2.22113 -0.00116 0.00000 -0.03260 -0.03249 2.18865 D52 -1.91058 -0.00147 0.00000 -0.03535 -0.03515 -1.94573 D53 -0.60522 0.00118 0.00000 0.02324 0.02321 -0.58200 D54 1.61097 0.00116 0.00000 0.03997 0.04036 1.65134 D55 -2.60492 0.00125 0.00000 0.02477 0.02488 -2.58004 D56 -0.72197 -0.00075 0.00000 0.01572 0.01568 -0.70629 D57 1.66161 0.00042 0.00000 0.03179 0.03195 1.69355 D58 0.33733 -0.00090 0.00000 0.04762 0.04750 0.38483 D59 -3.11993 0.00200 0.00000 0.04506 0.04475 -3.07518 D60 -1.16193 -0.00037 0.00000 -0.00304 -0.00264 -1.16457 D61 -1.78958 -0.00117 0.00000 0.04376 0.04366 -1.74592 D62 1.03635 0.00173 0.00000 0.04120 0.04091 1.07726 D63 2.99434 -0.00064 0.00000 -0.00690 -0.00648 2.98786 D64 2.48657 -0.00034 0.00000 0.04479 0.04471 2.53128 D65 -0.97069 0.00256 0.00000 0.04223 0.04196 -0.92873 D66 0.98731 0.00019 0.00000 -0.00587 -0.00543 0.98188 D67 1.18960 0.00019 0.00000 0.01339 0.01277 1.20237 D68 -1.01796 0.00042 0.00000 0.00218 0.00193 -1.01603 D69 -2.99329 0.00036 0.00000 0.01609 0.01584 -2.97745 D70 -2.95540 0.00045 0.00000 0.00157 0.00190 -2.95350 D71 1.12022 0.00068 0.00000 -0.00965 -0.00894 1.11128 D72 -0.85510 0.00062 0.00000 0.00427 0.00497 -0.85014 D73 -0.95742 0.00104 0.00000 0.02640 0.02538 -0.93204 D74 3.11820 0.00127 0.00000 0.01519 0.01454 3.13275 D75 1.14288 0.00121 0.00000 0.02910 0.02845 1.17133 D76 0.00693 -0.00071 0.00000 -0.01380 -0.01357 -0.00664 D77 1.68331 -0.00213 0.00000 0.04244 0.04250 1.72581 D78 -1.90508 0.00045 0.00000 0.00846 0.00854 -1.89654 D79 -1.65036 0.00199 0.00000 -0.04258 -0.04252 -1.69287 D80 -1.64857 0.00162 0.00000 -0.04828 -0.04857 -1.69714 D81 0.02602 0.00057 0.00000 0.01366 0.01356 0.03958 D82 2.72082 0.00314 0.00000 -0.02032 -0.02041 2.70041 D83 1.89924 -0.00094 0.00000 -0.03132 -0.03114 1.86810 D84 1.90103 -0.00131 0.00000 -0.03702 -0.03720 1.86383 D85 -2.70756 -0.00236 0.00000 0.02491 0.02493 -2.68263 D86 -0.01277 0.00021 0.00000 -0.00906 -0.00903 -0.02180 D87 2.10505 -0.00206 0.00000 -0.04403 -0.04469 2.06036 D88 -0.99881 -0.00223 0.00000 -0.04331 -0.04373 -1.04255 D89 2.61998 -0.00233 0.00000 0.04603 0.04557 2.66555 D90 -2.69873 -0.00295 0.00000 0.01252 0.01228 -2.68645 D91 0.48059 -0.00312 0.00000 0.01324 0.01323 0.49382 D92 -0.90006 0.00038 0.00000 0.03529 0.03502 -0.86504 D93 0.06442 -0.00024 0.00000 0.00178 0.00173 0.06614 D94 -3.03945 -0.00040 0.00000 0.00250 0.00268 -3.03676 D95 1.20865 -0.00002 0.00000 -0.02289 -0.02292 1.18573 D96 -1.90321 -0.00089 0.00000 -0.03398 -0.03411 -1.93732 D97 0.77416 0.00054 0.00000 -0.01399 -0.01417 0.75998 D98 -2.33771 -0.00033 0.00000 -0.02507 -0.02536 -2.36307 D99 3.06881 0.00075 0.00000 0.02453 0.02464 3.09345 D100 -0.04305 -0.00012 0.00000 0.01345 0.01345 -0.02960 D101 -0.48104 0.00343 0.00000 -0.00669 -0.00691 -0.48795 D102 2.69028 0.00256 0.00000 -0.01778 -0.01809 2.67219 D103 1.50325 0.00201 0.00000 0.03878 0.03864 1.54189 D104 0.08284 -0.00004 0.00000 -0.01207 -0.01214 0.07069 D105 -1.61465 0.00131 0.00000 0.02998 0.02974 -1.58490 D106 -3.03506 -0.00073 0.00000 -0.02087 -0.02104 -3.05610 D107 -0.09130 0.00021 0.00000 0.00670 0.00673 -0.08457 D108 3.02073 0.00038 0.00000 0.00622 0.00607 3.02680 Item Value Threshold Converged? Maximum Force 0.010862 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.171036 0.001800 NO RMS Displacement 0.036627 0.001200 NO Predicted change in Energy=-5.963604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.074167 1.672796 1.285295 2 6 0 0.805045 1.032925 1.450032 3 6 0 0.649017 -0.199371 2.141419 4 1 0 -0.350207 -0.511316 2.476077 5 6 0 1.730182 -1.045699 2.221787 6 1 0 1.611541 -2.049383 2.650370 7 6 0 3.111277 -0.484245 2.255813 8 1 0 3.857998 -1.234806 1.887070 9 1 0 3.330149 -0.285979 3.341697 10 6 0 3.288204 0.788347 1.442901 11 1 0 3.766511 1.581158 2.082098 12 1 0 4.009979 0.596757 0.599984 13 6 0 2.017204 1.337342 0.898522 14 1 0 2.140077 2.222633 0.252695 15 1 0 1.003782 -0.036790 -1.020506 16 6 0 1.797946 -0.626158 -0.560890 17 6 0 1.652240 -1.767791 0.211795 18 1 0 0.716706 -2.280600 0.456035 19 6 0 2.922526 -2.555122 0.099383 20 8 0 3.336517 -3.589044 0.594970 21 8 0 3.787265 -1.876966 -0.775890 22 6 0 3.164997 -0.660423 -1.144129 23 8 0 3.844599 0.105462 -1.806967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099812 0.000000 3 C 2.181960 1.421589 0.000000 4 H 2.502899 2.184504 1.098979 0.000000 5 C 3.394541 2.402533 1.375372 2.162926 0.000000 6 H 4.308092 3.404684 2.146632 2.498896 1.097789 7 C 3.967592 2.875725 2.481323 3.468591 1.491245 8 H 4.927292 3.828071 3.381476 4.310378 2.162266 9 H 4.433391 3.419658 2.938816 3.787492 2.095535 10 C 3.480321 2.495186 2.903244 3.999327 2.529391 11 H 3.923532 3.077393 3.590622 4.634763 3.326638 12 H 4.278757 3.344313 3.782315 4.874297 3.244284 13 C 2.153127 1.366076 2.403792 3.392765 2.740857 14 H 2.504289 2.152053 3.414183 4.315023 3.837621 15 H 3.066167 2.699508 3.185915 3.779491 3.472465 16 C 3.492620 2.789662 2.967264 3.721682 2.814942 17 C 3.996314 3.177260 2.681389 3.273453 2.137185 18 H 4.116126 3.460532 2.678920 2.889504 2.381175 19 C 5.316188 4.379733 3.858538 4.531732 2.864374 20 O 6.308429 5.338734 4.593914 5.157800 3.419861 21 O 5.635597 4.723964 4.601480 5.436815 3.729432 22 C 4.673135 3.894415 4.163838 5.048245 3.679200 23 O 5.232146 4.550508 5.088656 6.026713 4.693270 6 7 8 9 10 6 H 0.000000 7 C 2.203302 0.000000 8 H 2.508532 1.121118 0.000000 9 H 2.557566 1.125326 1.815169 0.000000 10 C 3.510256 1.520401 2.148278 2.182055 0.000000 11 H 4.260006 2.173797 2.824191 2.294166 1.125122 12 H 4.118087 2.172095 2.243727 2.959455 1.126132 13 C 3.834507 2.521391 3.313864 3.213736 1.487678 14 H 4.927303 3.504697 4.192412 4.153473 2.189055 15 H 4.230275 3.921226 4.246856 4.950039 3.459452 16 C 3.517457 3.111075 3.256804 4.206370 2.869994 17 C 2.455117 2.820335 2.820636 3.848043 3.275033 18 H 2.381029 3.492859 3.606835 4.374430 4.123705 19 C 2.912386 2.995722 2.411258 3.978413 3.621815 20 O 3.093666 3.528302 2.735672 4.295904 4.459022 21 O 4.062359 3.404094 2.740206 4.437873 3.503711 22 C 4.329048 3.404927 3.162013 4.504455 2.967631 23 O 5.431184 4.170335 3.929682 5.189087 3.367127 11 12 13 14 15 11 H 0.000000 12 H 1.795823 0.000000 13 C 2.126117 2.146798 0.000000 14 H 2.530512 2.502122 1.102692 0.000000 15 H 4.458315 3.473412 2.568644 2.831466 0.000000 16 C 3.966468 2.781409 2.456275 2.982379 1.090549 17 C 4.379912 3.361653 3.201038 4.020341 2.221581 18 H 5.182524 4.375563 3.869961 4.727202 2.701345 19 C 4.663934 3.371572 4.075477 4.843829 3.358232 20 O 5.396984 4.239635 5.109013 5.943418 4.546418 21 O 4.486329 2.839355 4.033429 4.536290 3.345723 22 C 3.974298 2.310071 3.079109 3.363568 2.252787 23 O 4.160361 2.462140 3.489494 3.410281 2.951101 16 17 18 19 20 16 C 0.000000 17 C 1.386217 0.000000 18 H 2.222700 1.094463 0.000000 19 C 2.328421 1.498717 2.251267 0.000000 20 O 3.532974 2.510095 2.931678 1.219012 0.000000 21 O 2.359690 2.354946 3.333000 1.404910 2.239117 22 C 1.486663 2.313703 3.343594 2.279254 3.410382 23 O 2.505347 3.520073 4.538522 3.400455 4.435856 21 22 23 21 O 0.000000 22 C 1.415201 0.000000 23 O 2.235268 1.219751 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.231003 0.732973 -1.384454 2 6 0 -2.485999 0.362304 -0.665316 3 6 0 -2.179351 -1.025469 -0.634214 4 1 0 -2.666846 -1.705229 -1.346975 5 6 0 -1.153026 -1.450508 0.176741 6 1 0 -0.819827 -2.495827 0.138944 7 6 0 -0.855509 -0.719532 1.442036 8 1 0 0.209923 -0.875931 1.753963 9 1 0 -1.515319 -1.188126 2.223975 10 6 0 -1.106131 0.778413 1.371536 11 1 0 -1.756837 1.093271 2.233711 12 1 0 -0.132141 1.327593 1.505398 13 6 0 -1.761354 1.221190 0.111451 14 1 0 -1.888465 2.312735 0.020326 15 1 0 -0.245945 1.131537 -1.960609 16 6 0 0.251112 0.596490 -1.150697 17 6 0 0.456734 -0.770970 -1.053893 18 1 0 0.182677 -1.530310 -1.792910 19 6 0 1.651646 -0.987555 -0.175581 20 8 0 2.226171 -1.969223 0.262869 21 8 0 2.156785 0.267979 0.201569 22 6 0 1.287799 1.258121 -0.315418 23 8 0 1.520575 2.404047 0.031657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2341015 0.8449253 0.6532487 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1831965155 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 -0.012266 -0.000800 0.022131 Ang= -2.90 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) = -0.486575672284E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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 1 -0.000804372 -0.001518610 -0.002004083 2 6 0.001599007 -0.000067501 -0.001925265 3 6 0.001921872 -0.001384509 -0.001404864 4 1 -0.000426092 -0.000250763 -0.001192580 5 6 -0.000744308 0.009392923 0.025289845 6 1 0.000982327 -0.003944304 0.002416731 7 6 -0.000865268 0.000123328 -0.002400585 8 1 0.000731772 -0.003011747 0.002573300 9 1 0.002460222 0.000777151 -0.000421548 10 6 -0.001742780 -0.001785152 -0.002875831 11 1 -0.001231019 0.000370996 0.000617828 12 1 0.000955671 0.001999879 0.001554182 13 6 0.002613894 0.007934291 0.012403138 14 1 -0.001393720 -0.003090690 -0.003796638 15 1 0.001713894 0.005137999 0.005218295 16 6 -0.001724005 -0.014156987 -0.013913666 17 6 -0.005309680 -0.003187690 -0.023952443 18 1 0.000153026 0.001154617 0.002492325 19 6 -0.000223000 0.004786933 0.003265195 20 8 -0.000742313 -0.000878105 -0.001679798 21 8 0.001817138 0.001243988 0.000820542 22 6 0.000983500 0.001931695 0.001773924 23 8 -0.000725765 -0.001577743 -0.002858005 ------------------------------------------------------------------- Cartesian Forces: Max 0.025289845 RMS 0.005661594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008833241 RMS 0.001413830 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 --- -0.01408 0.00072 0.00204 0.00504 0.00709 Eigenvalues --- 0.00796 0.00930 0.01027 0.01184 0.01328 Eigenvalues --- 0.01652 0.01742 0.01886 0.02121 0.02283 Eigenvalues --- 0.02470 0.02535 0.02857 0.02955 0.03022 Eigenvalues --- 0.03228 0.03364 0.03699 0.03794 0.04046 Eigenvalues --- 0.04187 0.04317 0.04892 0.06640 0.07473 Eigenvalues --- 0.08229 0.08575 0.08627 0.10705 0.11062 Eigenvalues --- 0.11409 0.12376 0.14113 0.14639 0.19220 Eigenvalues --- 0.22544 0.25697 0.28097 0.28950 0.30598 Eigenvalues --- 0.31246 0.32092 0.33017 0.33119 0.34233 Eigenvalues --- 0.34480 0.35231 0.36205 0.36555 0.37800 Eigenvalues --- 0.40979 0.42687 0.45814 0.48700 0.50340 Eigenvalues --- 0.63414 1.16795 1.180771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 D89 R9 D77 1 0.45613 0.41170 -0.17628 0.16960 -0.16055 D85 D82 D102 D91 D80 1 -0.15719 0.14723 0.14711 -0.13712 0.13489 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00219 -0.00095 0.01376 -0.01408 2 R2 -0.03129 0.06305 -0.00319 0.00072 3 R3 0.04565 -0.05082 0.00120 0.00204 4 R4 -0.00203 0.00022 0.00518 0.00504 5 R5 0.04803 -0.06050 0.00396 0.00709 6 R6 0.00924 -0.00696 0.00493 0.00796 7 R7 0.01688 -0.01785 0.00572 0.00930 8 R8 -0.20240 0.41170 -0.00179 0.01027 9 R9 0.00813 0.16960 0.00116 0.01184 10 R10 0.12690 -0.01153 0.00309 0.01328 11 R11 0.00823 0.00108 -0.00319 0.01652 12 R12 -0.00213 0.00232 0.00076 0.01742 13 R13 0.00545 0.00110 -0.00127 0.01886 14 R14 0.25818 0.08531 0.00067 0.02121 15 R15 0.29176 -0.04695 0.00011 0.02283 16 R16 -0.00173 0.00021 0.00127 0.02470 17 R17 -0.00247 -0.00064 0.00041 0.02535 18 R18 0.02342 -0.00943 0.00041 0.02857 19 R19 0.00542 -0.00088 -0.00191 0.02955 20 R20 -0.45807 0.45613 0.00044 0.03022 21 R21 0.01004 0.00046 0.00093 0.03228 22 R22 0.05410 -0.07818 0.00022 0.03364 23 R23 0.00053 0.03020 -0.00022 0.03699 24 R24 0.00746 -0.00545 0.00025 0.03794 25 R25 0.00166 0.00185 -0.00016 0.04046 26 R26 0.00063 -0.00271 -0.00112 0.04187 27 R27 -0.00091 0.00637 0.00185 0.04317 28 R28 -0.00322 0.00050 -0.00219 0.04892 29 R29 0.00048 -0.00511 -0.00040 0.06640 30 A1 0.02141 -0.01979 0.00199 0.07473 31 A2 -0.00720 0.01389 -0.00071 0.08229 32 A3 -0.01300 0.00590 0.00047 0.08575 33 A4 0.01902 -0.02928 0.00306 0.08627 34 A5 -0.00719 0.01613 0.00007 0.10705 35 A6 -0.00958 0.01144 0.00026 0.11062 36 A7 -0.00636 0.02404 0.00015 0.11409 37 A8 -0.03134 0.02328 -0.00128 0.12376 38 A9 -0.00563 0.00972 0.00021 0.14113 39 A10 -0.01279 0.01053 0.00037 0.14639 40 A11 0.10241 -0.10833 -0.00131 0.19220 41 A12 0.03001 -0.04549 -0.00032 0.22544 42 A13 -0.10098 0.12530 0.00061 0.25697 43 A14 -0.09421 0.10188 0.00006 0.28097 44 A15 -0.00354 -0.00178 0.00113 0.28950 45 A16 0.00189 -0.00550 -0.00117 0.30598 46 A17 -0.01487 0.01495 -0.00101 0.31246 47 A18 -0.00238 -0.00878 0.00100 0.32092 48 A19 0.01050 0.00879 0.00120 0.33017 49 A20 0.00874 -0.00957 0.00177 0.33119 50 A21 -0.04243 0.01860 0.00118 0.34233 51 A22 0.09333 -0.07738 0.00020 0.34480 52 A23 -0.06585 0.05694 -0.00110 0.35231 53 A24 0.00361 -0.00776 -0.00057 0.36205 54 A25 -0.00204 0.00393 0.00003 0.36555 55 A26 -0.00358 0.01138 0.00237 0.37800 56 A27 0.00632 0.00291 -0.00106 0.40979 57 A28 -0.00425 -0.00984 -0.00214 0.42687 58 A29 0.00071 -0.00139 -0.00004 0.45814 59 A30 -0.03628 0.02246 -0.00150 0.48700 60 A31 -0.01772 -0.00651 -0.00077 0.50340 61 A32 0.05965 -0.04308 -0.00172 0.63414 62 A33 0.01194 0.02074 0.00025 1.16795 63 A34 0.10340 -0.08379 -0.00038 1.18077 64 A35 -0.03882 0.01660 0.000001000.00000 65 A36 0.10354 -0.13362 0.000001000.00000 66 A37 -0.02085 0.05681 0.000001000.00000 67 A38 0.05145 -0.01981 0.000001000.00000 68 A39 -0.03741 0.02788 0.000001000.00000 69 A40 -0.01645 0.01487 0.000001000.00000 70 A41 -0.00559 0.00267 0.000001000.00000 71 A42 0.05641 -0.08942 0.000001000.00000 72 A43 0.05488 -0.09133 0.000001000.00000 73 A44 0.02216 0.01268 0.000001000.00000 74 A45 0.05498 -0.10638 0.000001000.00000 75 A46 0.01408 0.02163 0.000001000.00000 76 A47 -0.04147 0.04832 0.000001000.00000 77 A48 -0.00918 0.02126 0.000001000.00000 78 A49 -0.01520 0.01543 0.000001000.00000 79 A50 -0.00139 0.00792 0.000001000.00000 80 A51 0.00226 -0.00927 0.000001000.00000 81 A52 -0.00080 0.00117 0.000001000.00000 82 A53 -0.04069 0.02039 0.000001000.00000 83 A54 0.01159 -0.00698 0.000001000.00000 84 A55 -0.02946 -0.02041 0.000001000.00000 85 A56 0.03770 -0.01163 0.000001000.00000 86 A57 0.00145 -0.00832 0.000001000.00000 87 A58 -0.00267 0.00191 0.000001000.00000 88 A59 0.00135 0.00666 0.000001000.00000 89 D1 -0.01294 0.00673 0.000001000.00000 90 D2 0.00377 -0.00558 0.000001000.00000 91 D3 -0.02539 0.00579 0.000001000.00000 92 D4 -0.00867 -0.00652 0.000001000.00000 93 D5 -0.14581 0.12183 0.000001000.00000 94 D6 0.00222 -0.01314 0.000001000.00000 95 D7 0.01400 -0.00424 0.000001000.00000 96 D8 -0.13136 0.12069 0.000001000.00000 97 D9 0.01667 -0.01428 0.000001000.00000 98 D10 0.02846 -0.00538 0.000001000.00000 99 D11 -0.01770 0.05800 0.000001000.00000 100 D12 0.12051 -0.09934 0.000001000.00000 101 D13 0.09775 -0.05831 0.000001000.00000 102 D14 0.00178 0.04200 0.000001000.00000 103 D15 0.13999 -0.11534 0.000001000.00000 104 D16 0.11723 -0.07431 0.000001000.00000 105 D17 0.05355 -0.04952 0.000001000.00000 106 D18 0.04881 -0.03523 0.000001000.00000 107 D19 -0.08375 0.10455 0.000001000.00000 108 D20 -0.08848 0.11884 0.000001000.00000 109 D21 -0.08701 0.06948 0.000001000.00000 110 D22 -0.08349 0.08388 0.000001000.00000 111 D23 -0.08682 0.09071 0.000001000.00000 112 D24 0.04382 -0.08449 0.000001000.00000 113 D25 0.04734 -0.07009 0.000001000.00000 114 D26 0.04402 -0.06326 0.000001000.00000 115 D27 -0.08523 0.05993 0.000001000.00000 116 D28 -0.08172 0.07433 0.000001000.00000 117 D29 -0.08504 0.08116 0.000001000.00000 118 D30 -0.01154 -0.01059 0.000001000.00000 119 D31 0.00582 -0.01860 0.000001000.00000 120 D32 0.00566 -0.01341 0.000001000.00000 121 D33 -0.00053 -0.00410 0.000001000.00000 122 D34 0.01682 -0.01210 0.000001000.00000 123 D35 0.01667 -0.00692 0.000001000.00000 124 D36 0.01513 -0.02589 0.000001000.00000 125 D37 0.03248 -0.03390 0.000001000.00000 126 D38 0.03233 -0.02872 0.000001000.00000 127 D39 -0.00037 -0.00587 0.000001000.00000 128 D40 0.02394 -0.00135 0.000001000.00000 129 D41 -0.01265 0.02682 0.000001000.00000 130 D42 -0.01364 0.01425 0.000001000.00000 131 D43 0.00115 0.00291 0.000001000.00000 132 D44 -0.04723 0.00410 0.000001000.00000 133 D45 -0.03877 0.00546 0.000001000.00000 134 D46 -0.04193 0.01471 0.000001000.00000 135 D47 -0.05412 0.01878 0.000001000.00000 136 D48 -0.04566 0.02014 0.000001000.00000 137 D49 -0.04882 0.02939 0.000001000.00000 138 D50 -0.04600 0.00804 0.000001000.00000 139 D51 -0.03754 0.00940 0.000001000.00000 140 D52 -0.04070 0.01864 0.000001000.00000 141 D53 -0.00789 -0.00524 0.000001000.00000 142 D54 -0.00573 0.00544 0.000001000.00000 143 D55 -0.00428 -0.01062 0.000001000.00000 144 D56 0.06450 -0.06434 0.000001000.00000 145 D57 0.05566 -0.08080 0.000001000.00000 146 D58 0.15233 -0.11797 0.000001000.00000 147 D59 0.00842 0.00401 0.000001000.00000 148 D60 0.01723 -0.01478 0.000001000.00000 149 D61 0.15319 -0.10844 0.000001000.00000 150 D62 0.00928 0.01355 0.000001000.00000 151 D63 0.01809 -0.00524 0.000001000.00000 152 D64 0.14765 -0.10578 0.000001000.00000 153 D65 0.00374 0.01620 0.000001000.00000 154 D66 0.01255 -0.00258 0.000001000.00000 155 D67 -0.00144 -0.02479 0.000001000.00000 156 D68 0.00392 -0.01358 0.000001000.00000 157 D69 -0.00643 -0.02642 0.000001000.00000 158 D70 -0.04068 0.00000 0.000001000.00000 159 D71 -0.03532 0.01121 0.000001000.00000 160 D72 -0.04567 -0.00163 0.000001000.00000 161 D73 0.00261 -0.00509 0.000001000.00000 162 D74 0.00797 0.00612 0.000001000.00000 163 D75 -0.00238 -0.00671 0.000001000.00000 164 D76 0.00093 0.01215 0.000001000.00000 165 D77 0.10218 -0.16055 0.000001000.00000 166 D78 -0.04378 0.02743 0.000001000.00000 167 D79 -0.10344 0.13195 0.000001000.00000 168 D80 -0.10332 0.13489 0.000001000.00000 169 D81 -0.00220 -0.04074 0.000001000.00000 170 D82 -0.14816 0.14723 0.000001000.00000 171 D83 0.04826 0.01550 0.000001000.00000 172 D84 0.04838 0.01844 0.000001000.00000 173 D85 0.14950 -0.15719 0.000001000.00000 174 D86 0.00354 0.03078 0.000001000.00000 175 D87 -0.00939 0.03845 0.000001000.00000 176 D88 -0.01382 0.02985 0.000001000.00000 177 D89 0.15911 -0.17628 0.000001000.00000 178 D90 0.14083 -0.12853 0.000001000.00000 179 D91 0.13640 -0.13712 0.000001000.00000 180 D92 0.01210 -0.06425 0.000001000.00000 181 D93 -0.00617 -0.01650 0.000001000.00000 182 D94 -0.01060 -0.02509 0.000001000.00000 183 D95 -0.06336 0.03820 0.000001000.00000 184 D96 -0.06806 0.05079 0.000001000.00000 185 D97 -0.05912 0.05206 0.000001000.00000 186 D98 -0.06383 0.06464 0.000001000.00000 187 D99 0.00494 -0.04797 0.000001000.00000 188 D100 0.00024 -0.03539 0.000001000.00000 189 D101 -0.13730 0.13453 0.000001000.00000 190 D102 -0.14201 0.14711 0.000001000.00000 191 D103 0.00683 -0.02784 0.000001000.00000 192 D104 -0.00343 0.02444 0.000001000.00000 193 D105 0.00309 -0.01791 0.000001000.00000 194 D106 -0.00717 0.03437 0.000001000.00000 195 D107 0.00543 -0.00522 0.000001000.00000 196 D108 0.00879 0.00146 0.000001000.00000 RFO step: Lambda0=8.416637398D-03 Lambda=-9.03510453D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.03567134 RMS(Int)= 0.00072364 Iteration 2 RMS(Cart)= 0.00066678 RMS(Int)= 0.00035418 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00035418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07834 0.00006 0.00000 0.00016 0.00016 2.07851 R2 2.68641 0.00053 0.00000 -0.01388 -0.01388 2.67253 R3 2.58151 -0.00149 0.00000 0.01344 0.01347 2.59498 R4 2.07677 0.00010 0.00000 0.00017 0.00017 2.07694 R5 2.59908 -0.00199 0.00000 0.01191 0.01188 2.61096 R6 2.07452 0.00103 0.00000 0.00199 0.00225 2.07677 R7 2.81804 0.00015 0.00000 0.00054 0.00036 2.81840 R8 4.03869 0.00883 0.00000 -0.02856 -0.02825 4.01044 R9 4.63950 0.00645 0.00000 0.04764 0.04752 4.68702 R10 4.49949 0.00285 0.00000 0.08604 0.08574 4.58523 R11 2.11861 0.00266 0.00000 0.00325 0.00356 2.12216 R12 2.12656 0.00021 0.00000 -0.00029 -0.00029 2.12627 R13 2.87314 0.00031 0.00000 0.00196 0.00257 2.87571 R14 5.17824 0.00202 0.00000 -0.01094 -0.01056 5.16767 R15 5.97534 0.00343 0.00000 0.09559 0.09473 6.07007 R16 2.12617 0.00009 0.00000 0.00011 0.00011 2.12628 R17 2.12808 -0.00085 0.00000 0.00012 0.00013 2.12821 R18 2.81130 -0.00148 0.00000 0.00150 0.00224 2.81355 R19 2.08379 -0.00041 0.00000 -0.00094 -0.00094 2.08285 R20 4.64169 0.00640 0.00000 -0.19907 -0.19916 4.44253 R21 2.06084 -0.00067 0.00000 -0.00053 -0.00053 2.06031 R22 2.61957 -0.00234 0.00000 0.01312 0.01288 2.63245 R23 2.80939 -0.00018 0.00000 -0.00287 -0.00286 2.80653 R24 2.06824 -0.00071 0.00000 -0.00057 -0.00054 2.06770 R25 2.83217 -0.00090 0.00000 -0.00345 -0.00360 2.82856 R26 2.30360 -0.00019 0.00000 0.00113 0.00113 2.30473 R27 2.65490 -0.00087 0.00000 -0.00057 -0.00054 2.65436 R28 2.67434 -0.00154 0.00000 -0.00112 -0.00088 2.67346 R29 2.30500 0.00016 0.00000 0.00090 0.00090 2.30590 A1 2.08224 -0.00053 0.00000 0.00475 0.00461 2.08685 A2 2.11675 0.00012 0.00000 -0.00310 -0.00329 2.11346 A3 2.07934 0.00038 0.00000 -0.00349 -0.00334 2.07600 A4 2.08742 -0.00032 0.00000 0.00586 0.00572 2.09314 A5 2.06638 -0.00006 0.00000 -0.00492 -0.00480 2.06158 A6 2.12031 0.00024 0.00000 -0.00307 -0.00314 2.11717 A7 2.09492 0.00030 0.00000 -0.00179 -0.00143 2.09348 A8 2.09172 0.00050 0.00000 -0.00276 -0.00304 2.08868 A9 1.69540 -0.00145 0.00000 -0.03976 -0.03955 1.65585 A10 2.02129 0.00047 0.00000 0.00194 0.00175 2.02304 A11 1.62515 -0.00109 0.00000 0.04005 0.04013 1.66528 A12 1.75427 -0.00053 0.00000 0.00831 0.00789 1.76216 A13 1.05362 0.00150 0.00000 -0.03431 -0.03414 1.01947 A14 1.33831 0.00084 0.00000 -0.03556 -0.03522 1.30309 A15 1.93616 -0.00044 0.00000 -0.00243 -0.00255 1.93361 A16 1.84261 0.00010 0.00000 0.00363 0.00357 1.84618 A17 1.99403 -0.00002 0.00000 -0.00415 -0.00462 1.98941 A18 1.88156 0.00011 0.00000 -0.00320 -0.00341 1.87815 A19 1.88283 0.00037 0.00000 0.00359 0.00418 1.88701 A20 1.92392 -0.00013 0.00000 0.00249 0.00275 1.92666 A21 2.45054 -0.00009 0.00000 -0.01885 -0.01905 2.43149 A22 4.00727 -0.00069 0.00000 0.02917 0.02928 4.03655 A23 1.61853 0.00090 0.00000 -0.02430 -0.02420 1.59433 A24 1.91294 -0.00004 0.00000 0.00197 0.00189 1.91484 A25 1.90963 0.00056 0.00000 -0.00006 0.00000 1.90963 A26 1.98790 0.00003 0.00000 -0.00274 -0.00271 1.98518 A27 1.84694 -0.00036 0.00000 0.00031 0.00031 1.84725 A28 1.88710 0.00024 0.00000 0.00000 -0.00003 1.88706 A29 1.91396 -0.00046 0.00000 0.00074 0.00077 1.91473 A30 2.12719 0.00045 0.00000 -0.00972 -0.01113 2.11606 A31 2.11091 -0.00006 0.00000 -0.00145 -0.00179 2.10911 A32 1.55333 -0.00068 0.00000 0.01700 0.01709 1.57042 A33 1.99917 0.00030 0.00000 0.00797 0.00964 2.00880 A34 1.56948 0.00089 0.00000 0.06500 0.06580 1.63528 A35 1.87941 -0.00228 0.00000 -0.07433 -0.07489 1.80452 A36 1.45393 -0.00078 0.00000 0.04829 0.04879 1.50272 A37 1.91403 -0.00119 0.00000 -0.03293 -0.03354 1.88049 A38 1.74106 0.00005 0.00000 -0.00241 -0.00252 1.73853 A39 2.21862 0.00022 0.00000 -0.00365 -0.00326 2.21536 A40 2.11384 0.00022 0.00000 -0.00306 -0.00348 2.11036 A41 1.87166 0.00040 0.00000 -0.00053 -0.00065 1.87101 A42 1.81537 0.00072 0.00000 0.04824 0.04820 1.86357 A43 1.55040 -0.00164 0.00000 0.01680 0.01682 1.56721 A44 1.78967 -0.00107 0.00000 -0.03719 -0.03703 1.75264 A45 2.27818 0.00030 0.00000 0.04246 0.04213 2.32032 A46 1.59910 -0.00079 0.00000 -0.03513 -0.03471 1.56438 A47 2.21444 0.00111 0.00000 -0.00874 -0.00980 2.20464 A48 1.87732 -0.00038 0.00000 -0.00407 -0.00371 1.87361 A49 2.08874 0.00027 0.00000 -0.00279 -0.00275 2.08599 A50 2.35030 -0.00010 0.00000 -0.00122 -0.00105 2.34925 A51 1.89109 0.00053 0.00000 0.00404 0.00367 1.89475 A52 2.04167 -0.00041 0.00000 -0.00271 -0.00253 2.03914 A53 1.07420 0.00008 0.00000 -0.00293 -0.00271 1.07148 A54 1.88222 -0.00044 0.00000 0.00027 0.00038 1.88260 A55 1.39960 0.00028 0.00000 0.01528 0.01492 1.41452 A56 2.10934 -0.00003 0.00000 0.01493 0.01462 2.12397 A57 1.89870 -0.00007 0.00000 0.00178 0.00159 1.90029 A58 2.36180 0.00057 0.00000 -0.00013 -0.00028 2.36151 A59 2.02214 -0.00049 0.00000 -0.00151 -0.00118 2.02096 D1 0.03136 0.00002 0.00000 -0.01033 -0.01018 0.02118 D2 3.03086 -0.00107 0.00000 -0.02719 -0.02690 3.00396 D3 -3.00583 0.00036 0.00000 0.00953 0.00975 -2.99608 D4 -0.00633 -0.00073 0.00000 -0.00734 -0.00696 -0.01329 D5 2.77798 0.00184 0.00000 -0.02128 -0.02114 2.75684 D6 -0.02514 -0.00069 0.00000 -0.01138 -0.01149 -0.03663 D7 -1.94682 0.00245 0.00000 0.06611 0.06649 -1.88033 D8 -0.47015 0.00145 0.00000 -0.04106 -0.04090 -0.51105 D9 3.00992 -0.00107 0.00000 -0.03116 -0.03125 2.97867 D10 1.08824 0.00206 0.00000 0.04633 0.04673 1.13496 D11 -3.02331 0.00240 0.00000 0.02592 0.02563 -2.99768 D12 0.54216 -0.00109 0.00000 0.03246 0.03242 0.57458 D13 -1.31645 0.00031 0.00000 0.04866 0.04864 -1.26782 D14 -0.02662 0.00125 0.00000 0.00948 0.00943 -0.01719 D15 -2.74434 -0.00225 0.00000 0.01602 0.01622 -2.72812 D16 1.68024 -0.00084 0.00000 0.03221 0.03243 1.71267 D17 1.74692 -0.00230 0.00000 -0.02274 -0.02244 1.72448 D18 1.36249 -0.00173 0.00000 -0.02047 -0.02023 1.34227 D19 -1.80213 0.00107 0.00000 -0.03008 -0.03007 -1.83220 D20 -2.18655 0.00164 0.00000 -0.02781 -0.02786 -2.21441 D21 -2.71796 0.00185 0.00000 -0.00741 -0.00767 -2.72564 D22 1.53158 0.00188 0.00000 -0.00446 -0.00438 1.52721 D23 -0.58524 0.00198 0.00000 -0.00760 -0.00751 -0.59275 D24 0.83029 -0.00147 0.00000 -0.00032 -0.00045 0.82983 D25 -1.20335 -0.00143 0.00000 0.00263 0.00284 -1.20051 D26 2.96301 -0.00133 0.00000 -0.00051 -0.00029 2.96272 D27 -0.89221 -0.00007 0.00000 -0.05083 -0.05109 -0.94330 D28 -2.92585 -0.00004 0.00000 -0.04788 -0.04779 -2.97364 D29 1.24051 0.00006 0.00000 -0.05102 -0.05092 1.18959 D30 1.04064 0.00063 0.00000 0.01075 0.01152 1.05216 D31 -1.19071 -0.00016 0.00000 0.00673 0.00652 -1.18419 D32 2.99488 0.00007 0.00000 0.00941 0.00936 3.00424 D33 -3.13432 0.00054 0.00000 0.01058 0.01085 -3.12347 D34 0.91751 -0.00025 0.00000 0.00656 0.00585 0.92336 D35 -1.18008 -0.00001 0.00000 0.00924 0.00869 -1.17139 D36 -1.09273 0.00068 0.00000 0.02332 0.02421 -1.06852 D37 2.95909 -0.00011 0.00000 0.01929 0.01922 2.97831 D38 0.86151 0.00013 0.00000 0.02198 0.02205 0.88356 D39 0.00928 0.00069 0.00000 0.01373 0.01442 0.02370 D40 2.01503 -0.00046 0.00000 -0.00729 -0.00746 2.00757 D41 1.38373 0.00010 0.00000 0.00813 0.00802 1.39175 D42 -2.88994 0.00005 0.00000 0.00934 0.00899 -2.88096 D43 -0.81249 0.00016 0.00000 0.01249 0.01265 -0.79985 D44 2.24199 -0.00090 0.00000 -0.03731 -0.03737 2.20462 D45 -2.02326 -0.00104 0.00000 -0.03586 -0.03593 -2.05919 D46 0.12555 -0.00119 0.00000 -0.03688 -0.03685 0.08870 D47 -1.87957 -0.00120 0.00000 -0.04060 -0.04069 -1.92026 D48 0.13837 -0.00134 0.00000 -0.03915 -0.03926 0.09911 D49 2.28718 -0.00149 0.00000 -0.04017 -0.04018 2.24700 D50 0.17071 -0.00093 0.00000 -0.04097 -0.04082 0.12989 D51 2.18865 -0.00107 0.00000 -0.03952 -0.03939 2.14926 D52 -1.94573 -0.00122 0.00000 -0.04055 -0.04031 -1.98603 D53 -0.58200 0.00107 0.00000 0.02412 0.02400 -0.55801 D54 1.65134 0.00138 0.00000 0.05112 0.05160 1.70294 D55 -2.58004 0.00116 0.00000 0.02606 0.02618 -2.55385 D56 -0.70629 -0.00075 0.00000 0.01134 0.01136 -0.69493 D57 1.69355 0.00013 0.00000 0.02773 0.02807 1.72162 D58 0.38483 -0.00055 0.00000 0.06216 0.06192 0.44675 D59 -3.07518 0.00175 0.00000 0.05140 0.05100 -3.02418 D60 -1.16457 -0.00030 0.00000 0.00155 0.00179 -1.16278 D61 -1.74592 -0.00069 0.00000 0.06145 0.06132 -1.68459 D62 1.07726 0.00161 0.00000 0.05069 0.05041 1.12766 D63 2.98786 -0.00043 0.00000 0.00084 0.00119 2.98905 D64 2.53128 -0.00015 0.00000 0.06069 0.06057 2.59185 D65 -0.92873 0.00215 0.00000 0.04993 0.04965 -0.87908 D66 0.98188 0.00010 0.00000 0.00008 0.00044 0.98232 D67 1.20237 -0.00007 0.00000 0.01221 0.01146 1.21383 D68 -1.01603 0.00012 0.00000 0.00282 0.00235 -1.01367 D69 -2.97745 0.00005 0.00000 0.01548 0.01494 -2.96251 D70 -2.95350 0.00037 0.00000 0.00089 0.00144 -2.95206 D71 1.11128 0.00055 0.00000 -0.00850 -0.00766 1.10362 D72 -0.85014 0.00048 0.00000 0.00416 0.00492 -0.84522 D73 -0.93204 0.00066 0.00000 0.02097 0.02008 -0.91195 D74 3.13275 0.00084 0.00000 0.01158 0.01098 -3.13946 D75 1.17133 0.00077 0.00000 0.02423 0.02356 1.19489 D76 -0.00664 -0.00044 0.00000 -0.01160 -0.01142 -0.01806 D77 1.72581 -0.00158 0.00000 0.04568 0.04559 1.77140 D78 -1.89654 0.00059 0.00000 0.01117 0.01131 -1.88523 D79 -1.69287 0.00146 0.00000 -0.04781 -0.04775 -1.74062 D80 -1.69714 0.00115 0.00000 -0.05413 -0.05440 -1.75154 D81 0.03958 0.00031 0.00000 0.00947 0.00926 0.04884 D82 2.70041 0.00249 0.00000 -0.02505 -0.02502 2.67539 D83 1.86810 -0.00071 0.00000 -0.02901 -0.02890 1.83920 D84 1.86383 -0.00102 0.00000 -0.03534 -0.03555 1.82828 D85 -2.68263 -0.00186 0.00000 0.02827 0.02810 -2.65453 D86 -0.02180 0.00032 0.00000 -0.00625 -0.00618 -0.02798 D87 2.06036 -0.00152 0.00000 -0.04314 -0.04385 2.01650 D88 -1.04255 -0.00174 0.00000 -0.04825 -0.04869 -1.09124 D89 2.66555 -0.00207 0.00000 0.04602 0.04551 2.71106 D90 -2.68645 -0.00238 0.00000 0.01183 0.01156 -2.67489 D91 0.49382 -0.00260 0.00000 0.00672 0.00673 0.50055 D92 -0.86504 -0.00006 0.00000 0.02836 0.02803 -0.83700 D93 0.06614 -0.00037 0.00000 -0.00583 -0.00591 0.06023 D94 -3.03676 -0.00059 0.00000 -0.01094 -0.01074 -3.04751 D95 1.18573 0.00015 0.00000 -0.01208 -0.01209 1.17364 D96 -1.93732 -0.00038 0.00000 -0.02009 -0.02019 -1.95751 D97 0.75998 0.00054 0.00000 -0.00469 -0.00486 0.75512 D98 -2.36307 0.00001 0.00000 -0.01270 -0.01296 -2.37602 D99 3.09345 0.00038 0.00000 0.02443 0.02449 3.11794 D100 -0.02960 -0.00015 0.00000 0.01642 0.01639 -0.01320 D101 -0.48795 0.00266 0.00000 -0.00905 -0.00930 -0.49725 D102 2.67219 0.00213 0.00000 -0.01705 -0.01740 2.65479 D103 1.54189 0.00144 0.00000 0.03379 0.03354 1.57543 D104 0.07069 -0.00008 0.00000 -0.01984 -0.01991 0.05079 D105 -1.58490 0.00102 0.00000 0.02739 0.02707 -1.55783 D106 -3.05610 -0.00051 0.00000 -0.02624 -0.02637 -3.08247 D107 -0.08457 0.00032 0.00000 0.01617 0.01622 -0.06835 D108 3.02680 0.00052 0.00000 0.02018 0.02000 3.04680 Item Value Threshold Converged? Maximum Force 0.008833 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.192317 0.001800 NO RMS Displacement 0.035646 0.001200 NO Predicted change in Energy=-3.960742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.067241 1.619528 1.237215 2 6 0 0.813061 0.989272 1.431181 3 6 0 0.662495 -0.215969 2.155615 4 1 0 -0.333015 -0.526266 2.502932 5 6 0 1.749249 -1.064954 2.240303 6 1 0 1.630240 -2.066626 2.676478 7 6 0 3.128145 -0.497788 2.276924 8 1 0 3.878886 -1.251717 1.917607 9 1 0 3.345352 -0.291338 3.361458 10 6 0 3.297896 0.769439 1.451648 11 1 0 3.732136 1.585107 2.093635 12 1 0 4.051955 0.586389 0.635427 13 6 0 2.028508 1.273165 0.858660 14 1 0 2.141412 2.120864 0.163324 15 1 0 0.994169 -0.003257 -1.056426 16 6 0 1.785423 -0.576150 -0.572285 17 6 0 1.631671 -1.710201 0.221959 18 1 0 0.690933 -2.222667 0.444712 19 6 0 2.896724 -2.503369 0.117219 20 8 0 3.298628 -3.543663 0.610886 21 8 0 3.773531 -1.833880 -0.752244 22 6 0 3.153455 -0.625509 -1.148246 23 8 0 3.835776 0.123322 -1.828425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099899 0.000000 3 C 2.178307 1.414242 0.000000 4 H 2.505415 2.181512 1.099069 0.000000 5 C 3.392973 2.398118 1.381659 2.166791 0.000000 6 H 4.305886 3.399568 2.152385 2.501440 1.098980 7 C 3.971714 2.878583 2.484667 3.468648 1.491433 8 H 4.927363 3.828567 3.387417 4.313815 2.162029 9 H 4.450799 3.431971 2.942356 3.784527 2.098337 10 C 3.477467 2.494624 2.900334 3.995943 2.526912 11 H 3.894856 3.052025 3.559552 4.599007 3.313032 12 H 4.289207 3.359460 3.800420 4.894235 3.256535 13 C 2.157645 1.373202 2.401167 3.393872 2.730151 14 H 2.506537 2.156960 3.408403 4.313218 3.823228 15 H 3.003466 2.684418 3.236118 3.834577 3.544823 16 C 3.395240 2.722115 2.971891 3.734598 2.854976 17 C 3.873518 3.069120 2.628889 3.234893 2.122235 18 H 3.995666 3.362230 2.637202 2.857011 2.384214 19 C 5.199784 4.273955 3.791970 4.475687 2.809488 20 O 6.195151 5.234351 4.517625 5.086586 3.346576 21 O 5.534935 4.637016 4.555417 5.400902 3.693820 22 C 4.593854 3.839063 4.157897 5.049398 3.694208 23 O 5.183659 4.528986 5.104646 6.046606 4.724421 6 7 8 9 10 6 H 0.000000 7 C 2.205587 0.000000 8 H 2.509257 1.123001 0.000000 9 H 2.561729 1.125173 1.814302 0.000000 10 C 3.510633 1.521762 2.154005 2.185148 0.000000 11 H 4.253567 2.176431 2.846066 2.297395 1.125179 12 H 4.131474 2.173333 2.247793 2.949734 1.126201 13 C 3.823255 2.521299 3.304587 3.231988 1.488866 14 H 4.910429 3.506891 4.179788 4.182852 2.196266 15 H 4.312383 3.988689 4.327253 5.012858 3.492084 16 C 3.577717 3.150720 3.322430 4.241324 2.862601 17 C 2.480263 2.816427 2.852263 3.847899 3.230643 18 H 2.426401 3.503171 3.643516 4.391284 4.094248 19 C 2.888690 2.956389 2.402639 3.952143 3.557093 20 O 3.038392 3.475931 2.701340 4.259747 4.394283 21 O 4.050185 3.373059 2.734615 4.414218 3.443928 22 C 4.361825 3.427645 3.212140 4.526138 2.954013 23 O 5.473063 4.211937 3.990658 5.229469 3.386099 11 12 13 14 15 11 H 0.000000 12 H 1.796132 0.000000 13 C 2.127163 2.148449 0.000000 14 H 2.558034 2.495530 1.102195 0.000000 15 H 4.465674 3.544024 2.523224 2.704781 0.000000 16 C 3.945612 2.819084 2.350884 2.818108 1.090267 17 C 4.332918 3.362002 3.076254 3.865273 2.225834 18 H 5.144609 4.384477 3.765806 4.587954 2.696507 19 C 4.617334 3.339117 3.945344 4.685739 3.353762 20 O 5.356375 4.198266 4.987627 5.798821 4.541469 21 O 4.448620 2.803722 3.910735 4.375166 3.341940 22 C 3.966294 2.336128 2.982975 3.207337 2.249032 23 O 4.186898 2.516294 3.436391 3.290609 2.947328 16 17 18 19 20 16 C 0.000000 17 C 1.393031 0.000000 18 H 2.223333 1.094179 0.000000 19 C 2.329072 1.496811 2.247567 0.000000 20 O 3.534942 2.508304 2.927920 1.219609 0.000000 21 O 2.359416 2.356254 3.329605 1.404625 2.237636 22 C 1.485152 2.317292 3.339527 2.278963 3.410461 23 O 2.504216 3.524764 4.534408 3.401009 4.436840 21 22 23 21 O 0.000000 22 C 1.414734 0.000000 23 O 2.234431 1.220228 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.113001 0.912452 -1.395817 2 6 0 -2.412383 0.478680 -0.667288 3 6 0 -2.212067 -0.921032 -0.639722 4 1 0 -2.740272 -1.564780 -1.357038 5 6 0 -1.208304 -1.419426 0.168389 6 1 0 -0.935709 -2.482574 0.112113 7 6 0 -0.880944 -0.729606 1.449544 8 1 0 0.172807 -0.955032 1.765650 9 1 0 -1.569921 -1.173201 2.220613 10 6 0 -1.046330 0.782259 1.397872 11 1 0 -1.718445 1.119344 2.234928 12 1 0 -0.050911 1.274355 1.585781 13 6 0 -1.618084 1.279291 0.116164 14 1 0 -1.640055 2.375966 0.008206 15 1 0 -0.178792 1.225297 -1.955595 16 6 0 0.262389 0.645657 -1.144386 17 6 0 0.374878 -0.740904 -1.071377 18 1 0 0.073258 -1.456989 -1.841751 19 6 0 1.552116 -1.047932 -0.199433 20 8 0 2.073549 -2.073360 0.205599 21 8 0 2.128783 0.163569 0.216131 22 6 0 1.336042 1.218823 -0.293253 23 8 0 1.649812 2.341078 0.068752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246591 0.8683943 0.6673655 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 469.7077586452 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 -0.010926 -0.001088 0.024869 Ang= -3.12 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) = -0.489445233051E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 1 -0.000587423 -0.001174927 -0.001416742 2 6 -0.001275916 -0.001086753 0.000943127 3 6 0.000396179 0.002341928 -0.001873798 4 1 -0.000297038 -0.000075132 -0.000749563 5 6 0.000441737 0.005352687 0.016464468 6 1 0.001055003 -0.003094598 0.001833453 7 6 -0.000487082 0.000018675 -0.002422278 8 1 0.000105905 -0.001972513 0.002662252 9 1 0.002330992 0.001120977 -0.000574880 10 6 -0.001113085 -0.001632235 -0.002017345 11 1 -0.001282392 0.000138183 0.000622561 12 1 0.000596143 0.001532806 0.001213275 13 6 0.003633642 0.004977748 0.007797598 14 1 -0.000800336 -0.002442543 -0.002673269 15 1 0.000813727 0.003699388 0.003328884 16 6 -0.000520342 -0.006816593 -0.008883770 17 6 -0.003896239 -0.005329714 -0.015540765 18 1 -0.000321436 0.000627875 0.001461900 19 6 -0.000874933 0.002843198 0.001875886 20 8 -0.000389083 -0.000707350 -0.001182058 21 8 0.001883264 0.001456574 0.000434745 22 6 0.001329418 0.001554762 0.000837687 23 8 -0.000740703 -0.001332443 -0.002141366 ------------------------------------------------------------------- Cartesian Forces: Max 0.016464468 RMS 0.003716323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005997850 RMS 0.000953397 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 --- -0.01769 0.00096 0.00206 0.00545 0.00730 Eigenvalues --- 0.00837 0.01020 0.01078 0.01185 0.01349 Eigenvalues --- 0.01678 0.01749 0.01930 0.02124 0.02280 Eigenvalues --- 0.02486 0.02529 0.02844 0.02969 0.03014 Eigenvalues --- 0.03221 0.03356 0.03686 0.03790 0.04042 Eigenvalues --- 0.04159 0.04317 0.04900 0.06632 0.07444 Eigenvalues --- 0.08180 0.08552 0.08609 0.10688 0.11025 Eigenvalues --- 0.11336 0.12315 0.14083 0.14610 0.19179 Eigenvalues --- 0.22493 0.25642 0.28073 0.28896 0.30541 Eigenvalues --- 0.31176 0.32031 0.32942 0.33092 0.34207 Eigenvalues --- 0.34462 0.35208 0.36193 0.36548 0.37772 Eigenvalues --- 0.40872 0.42663 0.45790 0.48657 0.50232 Eigenvalues --- 0.63300 1.16787 1.180741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 D89 R9 D85 1 0.46512 0.39972 -0.17360 0.16780 -0.15625 D77 D82 D102 D80 D101 1 -0.15548 0.14840 0.14656 0.13869 0.13653 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00248 -0.00071 0.00872 -0.01769 2 R2 -0.03215 0.06997 -0.00202 0.00096 3 R3 0.04953 -0.05900 0.00091 0.00206 4 R4 -0.00227 0.00011 -0.00239 0.00545 5 R5 0.05041 -0.06523 -0.00121 0.00730 6 R6 0.01081 -0.00996 -0.00210 0.00837 7 R7 0.01801 -0.01772 -0.00058 0.01020 8 R8 -0.22107 0.39972 0.00533 0.01078 9 R9 -0.01860 0.16780 0.00125 0.01185 10 R10 0.11041 -0.02338 0.00308 0.01349 11 R11 0.00881 0.00009 0.00246 0.01678 12 R12 -0.00232 0.00194 -0.00110 0.01749 13 R13 0.00652 0.00144 -0.00157 0.01930 14 R14 0.25776 0.07753 0.00062 0.02124 15 R15 0.26698 -0.04812 0.00009 0.02280 16 R16 -0.00200 -0.00004 0.00080 0.02486 17 R17 -0.00270 -0.00022 0.00036 0.02529 18 R18 0.02655 -0.00937 0.00028 0.02844 19 R19 0.00611 -0.00069 -0.00109 0.02969 20 R20 -0.45113 0.46512 0.00039 0.03014 21 R21 0.01130 -0.00030 -0.00052 0.03221 22 R22 0.05775 -0.08816 0.00004 0.03356 23 R23 0.00144 0.02949 -0.00039 0.03686 24 R24 0.00877 -0.00539 -0.00002 0.03790 25 R25 0.00253 0.00488 0.00023 0.04042 26 R26 0.00048 -0.00294 -0.00092 0.04159 27 R27 -0.00061 0.00463 0.00081 0.04317 28 R28 -0.00281 0.00197 -0.00074 0.04900 29 R29 0.00032 -0.00510 -0.00024 0.06632 30 A1 0.02301 -0.02256 0.00107 0.07444 31 A2 -0.00739 0.01448 -0.00051 0.08180 32 A3 -0.01356 0.00881 0.00024 0.08552 33 A4 0.02085 -0.03147 0.00164 0.08609 34 A5 -0.00838 0.01692 0.00050 0.10688 35 A6 -0.00901 0.01252 0.00000 0.11025 36 A7 -0.00634 0.02062 -0.00005 0.11336 37 A8 -0.03389 0.02464 -0.00067 0.12315 38 A9 0.00591 0.00322 -0.00011 0.14083 39 A10 -0.01480 0.01479 -0.00073 0.14610 40 A11 0.09843 -0.10497 -0.00142 0.19179 41 A12 0.02985 -0.04414 -0.00053 0.22493 42 A13 -0.09836 0.12004 0.00107 0.25642 43 A14 -0.08908 0.09678 0.00028 0.28073 44 A15 -0.00401 -0.00074 0.00044 0.28896 45 A16 0.00208 -0.00946 -0.00045 0.30541 46 A17 -0.01646 0.01718 -0.00066 0.31176 47 A18 -0.00298 -0.00381 0.00054 0.32031 48 A19 0.01215 0.00198 0.00139 0.32942 49 A20 0.00955 -0.00652 0.00131 0.33092 50 A21 -0.03683 0.02431 0.00080 0.34207 51 A22 0.08911 -0.07632 0.00073 0.34462 52 A23 -0.06178 0.05945 -0.00026 0.35208 53 A24 0.00338 -0.00633 -0.00078 0.36193 54 A25 -0.00133 0.00167 -0.00010 0.36548 55 A26 -0.00485 0.01285 -0.00047 0.37772 56 A27 0.00692 0.00186 -0.00168 0.40872 57 A28 -0.00359 -0.00826 -0.00304 0.42663 58 A29 0.00034 -0.00268 0.00127 0.45790 59 A30 -0.04204 0.02742 0.00108 0.48657 60 A31 -0.01731 -0.00648 0.00041 0.50232 61 A32 0.06311 -0.05160 -0.00042 0.63300 62 A33 0.01251 0.01818 0.00000 1.16787 63 A34 0.09781 -0.08672 -0.00006 1.18074 64 A35 -0.02495 0.02322 0.000001000.00000 65 A36 0.10368 -0.13230 0.000001000.00000 66 A37 -0.01586 0.05058 0.000001000.00000 67 A38 0.05584 -0.02059 0.000001000.00000 68 A39 -0.04061 0.02983 0.000001000.00000 69 A40 -0.01999 0.01679 0.000001000.00000 70 A41 -0.00545 0.00331 0.000001000.00000 71 A42 0.04870 -0.07940 0.000001000.00000 72 A43 0.06076 -0.09686 0.000001000.00000 73 A44 0.03160 0.00792 0.000001000.00000 74 A45 0.04865 -0.09439 0.000001000.00000 75 A46 0.02315 0.01478 0.000001000.00000 76 A47 -0.04814 0.05496 0.000001000.00000 77 A48 -0.00972 0.02332 0.000001000.00000 78 A49 -0.01607 0.01246 0.000001000.00000 79 A50 -0.00132 0.00720 0.000001000.00000 80 A51 0.00189 -0.01070 0.000001000.00000 81 A52 -0.00053 0.00342 0.000001000.00000 82 A53 -0.03983 0.01635 0.000001000.00000 83 A54 0.01315 -0.00822 0.000001000.00000 84 A55 -0.03456 -0.01640 0.000001000.00000 85 A56 0.03806 -0.01576 0.000001000.00000 86 A57 0.00059 -0.00841 0.000001000.00000 87 A58 -0.00315 0.00281 0.000001000.00000 88 A59 0.00268 0.00576 0.000001000.00000 89 D1 -0.01103 0.01063 0.000001000.00000 90 D2 0.01224 -0.00233 0.000001000.00000 91 D3 -0.02898 0.00294 0.000001000.00000 92 D4 -0.00570 -0.01003 0.000001000.00000 93 D5 -0.15342 0.12440 0.000001000.00000 94 D6 0.00444 -0.01299 0.000001000.00000 95 D7 -0.00245 -0.00724 0.000001000.00000 96 D8 -0.13297 0.12949 0.000001000.00000 97 D9 0.02489 -0.00791 0.000001000.00000 98 D10 0.01801 -0.00215 0.000001000.00000 99 D11 -0.02531 0.05839 0.000001000.00000 100 D12 0.12243 -0.10248 0.000001000.00000 101 D13 0.09204 -0.05859 0.000001000.00000 102 D14 0.00115 0.04106 0.000001000.00000 103 D15 0.14889 -0.11982 0.000001000.00000 104 D16 0.11850 -0.07593 0.000001000.00000 105 D17 0.06456 -0.05516 0.000001000.00000 106 D18 0.05838 -0.04239 0.000001000.00000 107 D19 -0.08250 0.10218 0.000001000.00000 108 D20 -0.08868 0.11495 0.000001000.00000 109 D21 -0.09270 0.07850 0.000001000.00000 110 D22 -0.08834 0.08871 0.000001000.00000 111 D23 -0.09179 0.09306 0.000001000.00000 112 D24 0.04700 -0.07737 0.000001000.00000 113 D25 0.05136 -0.06717 0.000001000.00000 114 D26 0.04791 -0.06281 0.000001000.00000 115 D27 -0.07787 0.06268 0.000001000.00000 116 D28 -0.07351 0.07289 0.000001000.00000 117 D29 -0.07696 0.07725 0.000001000.00000 118 D30 -0.01293 -0.01136 0.000001000.00000 119 D31 0.00416 -0.01488 0.000001000.00000 120 D32 0.00458 -0.00806 0.000001000.00000 121 D33 -0.00311 -0.00621 0.000001000.00000 122 D34 0.01399 -0.00974 0.000001000.00000 123 D35 0.01440 -0.00292 0.000001000.00000 124 D36 0.01419 -0.02827 0.000001000.00000 125 D37 0.03129 -0.03180 0.000001000.00000 126 D38 0.03171 -0.02498 0.000001000.00000 127 D39 -0.00334 -0.00964 0.000001000.00000 128 D40 0.02579 0.00068 0.000001000.00000 129 D41 -0.01571 0.02291 0.000001000.00000 130 D42 -0.01704 0.00906 0.000001000.00000 131 D43 -0.00071 0.00031 0.000001000.00000 132 D44 -0.04323 0.01164 0.000001000.00000 133 D45 -0.03375 0.01127 0.000001000.00000 134 D46 -0.03774 0.01813 0.000001000.00000 135 D47 -0.05062 0.02402 0.000001000.00000 136 D48 -0.04115 0.02364 0.000001000.00000 137 D49 -0.04514 0.03050 0.000001000.00000 138 D50 -0.04169 0.01693 0.000001000.00000 139 D51 -0.03222 0.01655 0.000001000.00000 140 D52 -0.03621 0.02341 0.000001000.00000 141 D53 -0.01155 -0.00475 0.000001000.00000 142 D54 -0.01519 -0.00898 0.000001000.00000 143 D55 -0.00813 -0.01129 0.000001000.00000 144 D56 0.06677 -0.06055 0.000001000.00000 145 D57 0.05424 -0.07660 0.000001000.00000 146 D58 0.15061 -0.12678 0.000001000.00000 147 D59 -0.00360 -0.00161 0.000001000.00000 148 D60 0.02066 -0.01582 0.000001000.00000 149 D61 0.15210 -0.12121 0.000001000.00000 150 D62 -0.00211 0.00396 0.000001000.00000 151 D63 0.02216 -0.01025 0.000001000.00000 152 D64 0.14568 -0.11749 0.000001000.00000 153 D65 -0.00853 0.00768 0.000001000.00000 154 D66 0.01574 -0.00653 0.000001000.00000 155 D67 -0.00721 -0.01866 0.000001000.00000 156 D68 0.00203 -0.01197 0.000001000.00000 157 D69 -0.01008 -0.02276 0.000001000.00000 158 D70 -0.04082 0.00159 0.000001000.00000 159 D71 -0.03158 0.00828 0.000001000.00000 160 D72 -0.04369 -0.00251 0.000001000.00000 161 D73 -0.00324 -0.00090 0.000001000.00000 162 D74 0.00600 0.00579 0.000001000.00000 163 D75 -0.00611 -0.00501 0.000001000.00000 164 D76 0.00308 0.01228 0.000001000.00000 165 D77 0.10096 -0.15548 0.000001000.00000 166 D78 -0.04888 0.02704 0.000001000.00000 167 D79 -0.10372 0.13365 0.000001000.00000 168 D80 -0.10234 0.13869 0.000001000.00000 169 D81 -0.00583 -0.03412 0.000001000.00000 170 D82 -0.15567 0.14840 0.000001000.00000 171 D83 0.05724 0.01152 0.000001000.00000 172 D84 0.05862 0.01655 0.000001000.00000 173 D85 0.15512 -0.15625 0.000001000.00000 174 D86 0.00528 0.02627 0.000001000.00000 175 D87 -0.00373 0.03933 0.000001000.00000 176 D88 -0.00845 0.03306 0.000001000.00000 177 D89 0.16074 -0.17360 0.000001000.00000 178 D90 0.14859 -0.12610 0.000001000.00000 179 D91 0.14388 -0.13236 0.000001000.00000 180 D92 0.00491 -0.05610 0.000001000.00000 181 D93 -0.00724 -0.00859 0.000001000.00000 182 D94 -0.01195 -0.01486 0.000001000.00000 183 D95 -0.05998 0.03045 0.000001000.00000 184 D96 -0.06479 0.04049 0.000001000.00000 185 D97 -0.05714 0.04358 0.000001000.00000 186 D98 -0.06196 0.05362 0.000001000.00000 187 D99 0.00314 -0.04583 0.000001000.00000 188 D100 -0.00168 -0.03579 0.000001000.00000 189 D101 -0.14601 0.13653 0.000001000.00000 190 D102 -0.15083 0.14656 0.000001000.00000 191 D103 -0.00427 -0.02220 0.000001000.00000 192 D104 -0.00238 0.03007 0.000001000.00000 193 D105 -0.00811 -0.01424 0.000001000.00000 194 D106 -0.00621 0.03803 0.000001000.00000 195 D107 0.00537 -0.01340 0.000001000.00000 196 D108 0.00893 -0.00851 0.000001000.00000 RFO step: Lambda0=3.577642766D-03 Lambda=-4.93930649D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.03421038 RMS(Int)= 0.00145966 Iteration 2 RMS(Cart)= 0.00184834 RMS(Int)= 0.00040616 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00040616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07851 0.00005 0.00000 -0.00028 -0.00028 2.07823 R2 2.67253 -0.00150 0.00000 -0.01868 -0.01830 2.65423 R3 2.59498 0.00103 0.00000 0.02255 0.02279 2.61776 R4 2.07694 0.00005 0.00000 0.00006 0.00006 2.07700 R5 2.61096 0.00092 0.00000 0.01708 0.01721 2.62817 R6 2.07677 0.00122 0.00000 0.00263 0.00287 2.07965 R7 2.81840 0.00046 0.00000 -0.00090 -0.00119 2.81721 R8 4.01044 0.00600 0.00000 0.00615 0.00619 4.01663 R9 4.68702 0.00418 0.00000 0.04813 0.04790 4.73491 R10 4.58523 0.00219 0.00000 0.08843 0.08827 4.67350 R11 2.12216 0.00139 0.00000 0.00245 0.00273 2.12490 R12 2.12627 0.00010 0.00000 0.00034 0.00034 2.12660 R13 2.87571 -0.00046 0.00000 0.00124 0.00187 2.87758 R14 5.16767 0.00171 0.00000 -0.01612 -0.01565 5.15203 R15 6.07007 0.00233 0.00000 0.08275 0.08183 6.15190 R16 2.12628 -0.00004 0.00000 0.00050 0.00050 2.12678 R17 2.12821 -0.00068 0.00000 -0.00038 -0.00035 2.12786 R18 2.81355 -0.00130 0.00000 0.00136 0.00219 2.81574 R19 2.08285 -0.00027 0.00000 -0.00108 -0.00108 2.08176 R20 4.44253 0.00400 0.00000 -0.21776 -0.21787 4.22466 R21 2.06031 -0.00012 0.00000 0.00069 0.00069 2.06099 R22 2.63245 0.00040 0.00000 0.02237 0.02179 2.65423 R23 2.80653 0.00029 0.00000 -0.00124 -0.00129 2.80525 R24 2.06770 -0.00018 0.00000 -0.00104 -0.00098 2.06671 R25 2.82856 -0.00070 0.00000 -0.00655 -0.00657 2.82200 R26 2.30473 0.00000 0.00000 0.00128 0.00128 2.30600 R27 2.65436 0.00012 0.00000 0.00158 0.00160 2.65596 R28 2.67346 -0.00087 0.00000 -0.00373 -0.00357 2.66989 R29 2.30590 -0.00004 0.00000 0.00080 0.00080 2.30670 A1 2.08685 -0.00024 0.00000 0.00776 0.00757 2.09443 A2 2.11346 0.00027 0.00000 -0.00400 -0.00428 2.10917 A3 2.07600 -0.00006 0.00000 -0.00723 -0.00720 2.06880 A4 2.09314 -0.00039 0.00000 0.00784 0.00775 2.10089 A5 2.06158 0.00019 0.00000 -0.00523 -0.00516 2.05642 A6 2.11717 0.00011 0.00000 -0.00467 -0.00469 2.11248 A7 2.09348 0.00041 0.00000 0.00283 0.00313 2.09661 A8 2.08868 0.00000 0.00000 -0.00500 -0.00555 2.08312 A9 1.65585 -0.00059 0.00000 -0.02239 -0.02211 1.63375 A10 2.02304 0.00040 0.00000 0.00080 0.00098 2.02402 A11 1.66528 -0.00104 0.00000 0.02331 0.02318 1.68846 A12 1.76216 -0.00030 0.00000 0.00343 0.00330 1.76546 A13 1.01947 0.00114 0.00000 -0.01780 -0.01769 1.00179 A14 1.30309 0.00074 0.00000 -0.01943 -0.01930 1.28380 A15 1.93361 -0.00044 0.00000 -0.00460 -0.00477 1.92884 A16 1.84618 0.00026 0.00000 0.00839 0.00832 1.85450 A17 1.98941 0.00004 0.00000 -0.00422 -0.00474 1.98466 A18 1.87815 -0.00007 0.00000 -0.00843 -0.00858 1.86957 A19 1.88701 0.00052 0.00000 0.01153 0.01228 1.89928 A20 1.92666 -0.00034 0.00000 -0.00343 -0.00323 1.92343 A21 2.43149 -0.00023 0.00000 -0.02442 -0.02488 2.40661 A22 4.03655 -0.00056 0.00000 0.02449 0.02461 4.06115 A23 1.59433 0.00055 0.00000 -0.02716 -0.02707 1.56726 A24 1.91484 -0.00014 0.00000 -0.00054 -0.00074 1.91410 A25 1.90963 0.00032 0.00000 0.00228 0.00254 1.91217 A26 1.98518 0.00020 0.00000 -0.00513 -0.00531 1.97987 A27 1.84725 -0.00014 0.00000 0.00278 0.00274 1.84999 A28 1.88706 -0.00001 0.00000 -0.00389 -0.00380 1.88327 A29 1.91473 -0.00027 0.00000 0.00500 0.00504 1.91977 A30 2.11606 0.00044 0.00000 -0.01632 -0.01869 2.09737 A31 2.10911 -0.00017 0.00000 -0.00258 -0.00233 2.10678 A32 1.57042 -0.00017 0.00000 0.03107 0.03156 1.60198 A33 2.00880 0.00019 0.00000 0.01241 0.01427 2.02308 A34 1.63528 0.00054 0.00000 0.06915 0.07014 1.70542 A35 1.80452 -0.00172 0.00000 -0.08344 -0.08417 1.72036 A36 1.50272 -0.00061 0.00000 0.04095 0.04160 1.54432 A37 1.88049 -0.00061 0.00000 -0.01202 -0.01276 1.86773 A38 1.73853 0.00020 0.00000 -0.00813 -0.00818 1.73036 A39 2.21536 0.00017 0.00000 -0.00765 -0.00777 2.20759 A40 2.11036 0.00026 0.00000 -0.00232 -0.00267 2.10769 A41 1.87101 0.00006 0.00000 -0.00106 -0.00091 1.87010 A42 1.86357 -0.00024 0.00000 0.02024 0.01996 1.88354 A43 1.56721 -0.00084 0.00000 0.01908 0.01920 1.58642 A44 1.75264 -0.00043 0.00000 -0.02281 -0.02267 1.72996 A45 2.32032 -0.00035 0.00000 0.01465 0.01437 2.33469 A46 1.56438 -0.00029 0.00000 -0.01780 -0.01766 1.54673 A47 2.20464 0.00088 0.00000 -0.00729 -0.00763 2.19701 A48 1.87361 -0.00034 0.00000 -0.00649 -0.00646 1.86716 A49 2.08599 0.00027 0.00000 0.00380 0.00394 2.08993 A50 2.34925 0.00006 0.00000 -0.00039 -0.00025 2.34900 A51 1.89475 0.00031 0.00000 0.00644 0.00615 1.90091 A52 2.03914 -0.00037 0.00000 -0.00601 -0.00587 2.03327 A53 1.07148 0.00027 0.00000 0.00757 0.00784 1.07933 A54 1.88260 0.00008 0.00000 0.00089 0.00075 1.88335 A55 1.41452 0.00010 0.00000 0.00890 0.00871 1.42323 A56 2.12397 0.00000 0.00000 0.02608 0.02569 2.14965 A57 1.90029 -0.00009 0.00000 0.00259 0.00217 1.90246 A58 2.36151 0.00037 0.00000 -0.00317 -0.00343 2.35809 A59 2.02096 -0.00027 0.00000 0.00089 0.00151 2.02246 D1 0.02118 -0.00017 0.00000 -0.01571 -0.01558 0.00560 D2 3.00396 -0.00081 0.00000 -0.03049 -0.03009 2.97387 D3 -2.99608 0.00010 0.00000 0.01581 0.01599 -2.98008 D4 -0.01329 -0.00054 0.00000 0.00103 0.00148 -0.01181 D5 2.75684 0.00116 0.00000 -0.03273 -0.03243 2.72441 D6 -0.03663 -0.00044 0.00000 -0.01297 -0.01310 -0.04973 D7 -1.88033 0.00172 0.00000 0.06637 0.06669 -1.81364 D8 -0.51105 0.00085 0.00000 -0.06388 -0.06341 -0.57446 D9 2.97867 -0.00076 0.00000 -0.04412 -0.04407 2.93459 D10 1.13496 0.00140 0.00000 0.03522 0.03571 1.17068 D11 -2.99768 0.00147 0.00000 0.03276 0.03244 -2.96524 D12 0.57458 -0.00074 0.00000 0.03615 0.03598 0.61056 D13 -1.26782 -0.00002 0.00000 0.04712 0.04682 -1.22100 D14 -0.01719 0.00077 0.00000 0.01896 0.01901 0.00182 D15 -2.72812 -0.00143 0.00000 0.02235 0.02255 -2.70556 D16 1.71267 -0.00072 0.00000 0.03332 0.03339 1.74606 D17 1.72448 -0.00124 0.00000 -0.01171 -0.01137 1.71311 D18 1.34227 -0.00090 0.00000 -0.00708 -0.00677 1.33550 D19 -1.83220 0.00080 0.00000 -0.01639 -0.01638 -1.84858 D20 -2.21441 0.00113 0.00000 -0.01175 -0.01178 -2.22619 D21 -2.72564 0.00094 0.00000 -0.01708 -0.01733 -2.74297 D22 1.52721 0.00110 0.00000 -0.00953 -0.00945 1.51776 D23 -0.59275 0.00132 0.00000 -0.00852 -0.00830 -0.60106 D24 0.82983 -0.00119 0.00000 -0.01439 -0.01454 0.81530 D25 -1.20051 -0.00103 0.00000 -0.00684 -0.00665 -1.20716 D26 2.96272 -0.00081 0.00000 -0.00583 -0.00551 2.95721 D27 -0.94330 0.00005 0.00000 -0.04329 -0.04337 -0.98666 D28 -2.97364 0.00020 0.00000 -0.03574 -0.03548 -3.00912 D29 1.18959 0.00042 0.00000 -0.03473 -0.03434 1.15525 D30 1.05216 0.00031 0.00000 0.00503 0.00515 1.05731 D31 -1.18419 -0.00025 0.00000 0.00087 0.00058 -1.18361 D32 3.00424 -0.00030 0.00000 -0.00470 -0.00490 2.99934 D33 -3.12347 0.00048 0.00000 0.00793 0.00809 -3.11539 D34 0.92336 -0.00008 0.00000 0.00377 0.00351 0.92687 D35 -1.17139 -0.00014 0.00000 -0.00179 -0.00197 -1.17336 D36 -1.06852 0.00055 0.00000 0.01575 0.01629 -1.05223 D37 2.97831 -0.00002 0.00000 0.01159 0.01172 2.99003 D38 0.88356 -0.00007 0.00000 0.00602 0.00624 0.88980 D39 0.02370 0.00062 0.00000 0.01056 0.01083 0.03453 D40 2.00757 -0.00030 0.00000 -0.01085 -0.01086 1.99670 D41 1.39175 0.00037 0.00000 0.01630 0.01616 1.40791 D42 -2.88096 0.00041 0.00000 0.01908 0.01872 -2.86224 D43 -0.79985 0.00025 0.00000 0.01666 0.01679 -0.78305 D44 2.20462 -0.00071 0.00000 -0.05816 -0.05833 2.14629 D45 -2.05919 -0.00077 0.00000 -0.05383 -0.05401 -2.11320 D46 0.08870 -0.00074 0.00000 -0.04923 -0.04930 0.03940 D47 -1.92026 -0.00086 0.00000 -0.05835 -0.05857 -1.97883 D48 0.09911 -0.00093 0.00000 -0.05402 -0.05424 0.04487 D49 2.24700 -0.00089 0.00000 -0.04942 -0.04954 2.19746 D50 0.12989 -0.00083 0.00000 -0.06366 -0.06353 0.06636 D51 2.14926 -0.00089 0.00000 -0.05932 -0.05920 2.09006 D52 -1.98603 -0.00086 0.00000 -0.05473 -0.05450 -2.04053 D53 -0.55801 0.00070 0.00000 0.02018 0.01994 -0.53806 D54 1.70294 0.00133 0.00000 0.07467 0.07516 1.77810 D55 -2.55385 0.00072 0.00000 0.02350 0.02381 -2.53004 D56 -0.69493 -0.00048 0.00000 -0.00166 -0.00153 -0.69646 D57 1.72162 0.00006 0.00000 0.01302 0.01368 1.73530 D58 0.44675 -0.00019 0.00000 0.08695 0.08647 0.53322 D59 -3.02418 0.00126 0.00000 0.06583 0.06528 -2.95890 D60 -1.16278 -0.00036 0.00000 0.00979 0.00982 -1.15296 D61 -1.68459 -0.00015 0.00000 0.09386 0.09361 -1.59098 D62 1.12766 0.00130 0.00000 0.07273 0.07243 1.20009 D63 2.98905 -0.00031 0.00000 0.01670 0.01697 3.00603 D64 2.59185 0.00016 0.00000 0.09005 0.08979 2.68165 D65 -0.87908 0.00161 0.00000 0.06893 0.06861 -0.81047 D66 0.98232 0.00000 0.00000 0.01289 0.01315 0.99547 D67 1.21383 -0.00016 0.00000 0.00504 0.00424 1.21807 D68 -1.01367 -0.00003 0.00000 0.00070 -0.00011 -1.01378 D69 -2.96251 0.00001 0.00000 0.00892 0.00799 -2.95452 D70 -2.95206 0.00029 0.00000 -0.00630 -0.00518 -2.95724 D71 1.10362 0.00042 0.00000 -0.01063 -0.00952 1.09410 D72 -0.84522 0.00046 0.00000 -0.00241 -0.00142 -0.84664 D73 -0.91195 0.00032 0.00000 0.01130 0.01072 -0.90123 D74 -3.13946 0.00045 0.00000 0.00696 0.00638 -3.13308 D75 1.19489 0.00049 0.00000 0.01518 0.01448 1.20937 D76 -0.01806 -0.00028 0.00000 -0.00470 -0.00452 -0.02258 D77 1.77140 -0.00119 0.00000 0.03380 0.03379 1.80519 D78 -1.88523 0.00044 0.00000 0.01516 0.01545 -1.86979 D79 -1.74062 0.00095 0.00000 -0.04590 -0.04581 -1.78643 D80 -1.75154 0.00067 0.00000 -0.05071 -0.05072 -1.80226 D81 0.04884 0.00005 0.00000 -0.00740 -0.00750 0.04133 D82 2.67539 0.00168 0.00000 -0.02604 -0.02585 2.64954 D83 1.83920 -0.00029 0.00000 -0.01935 -0.01935 1.81985 D84 1.82828 -0.00057 0.00000 -0.02415 -0.02426 1.80402 D85 -2.65453 -0.00120 0.00000 0.01915 0.01896 -2.63557 D86 -0.02798 0.00043 0.00000 0.00052 0.00062 -0.02736 D87 2.01650 -0.00107 0.00000 -0.03790 -0.03869 1.97782 D88 -1.09124 -0.00127 0.00000 -0.05027 -0.05077 -1.14201 D89 2.71106 -0.00152 0.00000 0.04093 0.04044 2.75150 D90 -2.67489 -0.00163 0.00000 0.00509 0.00495 -2.66994 D91 0.50055 -0.00183 0.00000 -0.00728 -0.00714 0.49342 D92 -0.83700 -0.00039 0.00000 0.01466 0.01423 -0.82278 D93 0.06023 -0.00050 0.00000 -0.02118 -0.02127 0.03896 D94 -3.04751 -0.00070 0.00000 -0.03355 -0.03335 -3.08086 D95 1.17364 0.00047 0.00000 0.01445 0.01445 1.18809 D96 -1.95751 0.00033 0.00000 0.00972 0.00970 -1.94781 D97 0.75512 0.00054 0.00000 0.01905 0.01894 0.77407 D98 -2.37602 0.00040 0.00000 0.01432 0.01419 -2.36183 D99 3.11794 -0.00008 0.00000 0.02524 0.02515 -3.14009 D100 -0.01320 -0.00022 0.00000 0.02051 0.02040 0.00720 D101 -0.49725 0.00165 0.00000 0.00452 0.00437 -0.49287 D102 2.65479 0.00151 0.00000 -0.00021 -0.00038 2.65441 D103 1.57543 0.00063 0.00000 0.02082 0.02047 1.59590 D104 0.05079 -0.00008 0.00000 -0.03354 -0.03358 0.01721 D105 -1.55783 0.00051 0.00000 0.01703 0.01667 -1.54117 D106 -3.08247 -0.00020 0.00000 -0.03733 -0.03738 -3.11985 D107 -0.06835 0.00036 0.00000 0.03403 0.03404 -0.03431 D108 3.04680 0.00054 0.00000 0.04359 0.04341 3.09021 Item Value Threshold Converged? Maximum Force 0.005998 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.228011 0.001800 NO RMS Displacement 0.035116 0.001200 NO Predicted change in Energy=-8.405364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.055996 1.583581 1.197715 2 6 0 0.820789 0.958041 1.419971 3 6 0 0.672401 -0.215711 2.176990 4 1 0 -0.317960 -0.517604 2.545856 5 6 0 1.761592 -1.076500 2.260261 6 1 0 1.641376 -2.078630 2.698879 7 6 0 3.140002 -0.509706 2.295227 8 1 0 3.889203 -1.273976 1.950306 9 1 0 3.363432 -0.291236 3.376320 10 6 0 3.304712 0.752027 1.458765 11 1 0 3.679089 1.591165 2.108624 12 1 0 4.099150 0.585852 0.678275 13 6 0 2.040789 1.203038 0.811263 14 1 0 2.143629 2.000205 0.057924 15 1 0 0.986290 0.026040 -1.075788 16 6 0 1.777388 -0.532061 -0.573629 17 6 0 1.614696 -1.675189 0.226108 18 1 0 0.669631 -2.187503 0.427288 19 6 0 2.877636 -2.464989 0.120041 20 8 0 3.271945 -3.517889 0.594402 21 8 0 3.770886 -1.784514 -0.725185 22 6 0 3.146639 -0.588349 -1.144276 23 8 0 3.822068 0.147639 -1.845778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099750 0.000000 3 C 2.174165 1.404560 0.000000 4 H 2.510197 2.177590 1.099099 0.000000 5 C 3.392442 2.393858 1.390765 2.172203 0.000000 6 H 4.306548 3.395635 2.163735 2.509824 1.100501 7 C 3.975020 2.880816 2.487864 3.467042 1.490803 8 H 4.929160 3.831229 3.393983 4.315901 2.159119 9 H 4.466962 3.442823 2.947159 3.780683 2.104310 10 C 3.471885 2.492753 2.895069 3.989672 2.523317 11 H 3.844564 3.007484 3.508510 4.540317 3.288802 12 H 4.304709 3.381758 3.825083 4.921010 3.275710 13 C 2.165794 1.385262 2.398029 3.396045 2.715482 14 H 2.512180 2.165914 3.400769 4.311449 3.802941 15 H 2.946372 2.669238 3.276817 3.887534 3.598043 16 C 3.312837 2.666445 2.981103 3.757909 2.885758 17 C 3.788774 2.998249 2.612266 3.233635 2.125508 18 H 3.916780 3.301927 2.636177 2.872670 2.405515 19 C 5.114538 4.199712 3.762094 4.459678 2.784601 20 O 6.120798 5.169495 4.490722 5.069251 3.319131 21 O 5.448544 4.563593 4.525966 5.387341 3.667620 22 C 4.523170 3.791605 4.158307 5.062167 3.707765 23 O 5.134604 4.508830 5.122020 6.071971 4.754329 6 7 8 9 10 6 H 0.000000 7 C 2.206884 0.000000 8 H 2.502111 1.124447 0.000000 9 H 2.572777 1.125350 1.809897 0.000000 10 C 3.509586 1.522751 2.165163 2.183773 0.000000 11 H 4.238876 2.176946 2.877194 2.291315 1.125445 12 H 4.150056 2.175947 2.262985 2.930872 1.126015 13 C 3.806833 2.518713 3.293882 3.249886 1.490024 14 H 4.885059 3.506842 4.165141 4.213119 2.206449 15 H 4.371142 4.035993 4.390238 5.056949 3.510854 16 C 3.622111 3.176091 3.373493 4.263289 2.848197 17 C 2.505609 2.822439 2.882223 3.859694 3.204212 18 H 2.473109 3.522348 3.676923 4.421447 4.080250 19 C 2.885832 2.936563 2.406585 3.945194 3.510523 20 O 3.026392 3.458233 2.693442 4.261306 4.356648 21 O 4.042962 3.338568 2.726335 4.383862 3.379496 22 C 4.388234 3.440408 3.255446 4.535534 2.932135 23 O 5.510500 4.247969 4.054104 5.260539 3.398963 11 12 13 14 15 11 H 0.000000 12 H 1.798056 0.000000 13 C 2.125515 2.153011 0.000000 14 H 2.594286 2.491846 1.101621 0.000000 15 H 4.454353 3.616632 2.461352 2.553834 0.000000 16 C 3.913954 2.864887 2.235593 2.635406 1.090631 17 C 4.298214 3.389583 2.967853 3.717066 2.232489 18 H 5.114886 4.417703 3.677402 4.454885 2.694306 19 C 4.587938 3.333370 3.825249 4.525549 3.348496 20 O 5.344255 4.187122 4.883639 5.657762 4.535767 21 O 4.408413 2.774183 3.778806 4.193486 3.339911 22 C 3.951600 2.368062 2.873344 3.025216 2.247059 23 O 4.212067 2.576752 3.368485 3.142172 2.940971 16 17 18 19 20 16 C 0.000000 17 C 1.404560 0.000000 18 H 2.229226 1.093658 0.000000 19 C 2.329793 1.493336 2.246484 0.000000 20 O 3.537396 2.505525 2.927438 1.220285 0.000000 21 O 2.359162 2.359252 3.332924 1.405471 2.234915 22 C 1.484472 2.325086 3.341060 2.278736 3.408945 23 O 2.502214 3.533823 4.534047 3.403266 4.437703 21 22 23 21 O 0.000000 22 C 1.412845 0.000000 23 O 2.234180 1.220651 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.004543 1.076840 -1.399003 2 6 0 -2.349951 0.584528 -0.665117 3 6 0 -2.256900 -0.816636 -0.635609 4 1 0 -2.831524 -1.426838 -1.346579 5 6 0 -1.271163 -1.385055 0.164048 6 1 0 -1.053316 -2.461313 0.091145 7 6 0 -0.910633 -0.732040 1.454816 8 1 0 0.125980 -1.031057 1.771677 9 1 0 -1.622987 -1.140560 2.224282 10 6 0 -0.993245 0.787977 1.416175 11 1 0 -1.697746 1.149520 2.215920 12 1 0 0.012881 1.226696 1.667464 13 6 0 -1.470249 1.322574 0.109712 14 1 0 -1.376811 2.411570 -0.027860 15 1 0 -0.117371 1.291009 -1.946249 16 6 0 0.273510 0.679059 -1.132490 17 6 0 0.314238 -0.724205 -1.087975 18 1 0 -0.009721 -1.400429 -1.884128 19 6 0 1.471696 -1.099666 -0.222312 20 8 0 1.957113 -2.156167 0.148190 21 8 0 2.093448 0.072665 0.240739 22 6 0 1.374208 1.176494 -0.269541 23 8 0 1.760201 2.276802 0.091456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206378 0.8852660 0.6778096 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 470.9025426794 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.008526 -0.000906 0.022829 Ang= -2.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497312599858E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000247447 -0.000439345 -0.000395855 2 6 -0.003817594 -0.002923860 0.003240392 3 6 -0.000705029 0.005245743 -0.002943443 4 1 -0.000103501 0.000196447 -0.000187139 5 6 0.000554659 0.000722800 0.004628064 6 1 0.000640746 -0.001652672 0.001224200 7 6 0.000264334 -0.000243569 -0.001519414 8 1 -0.000276424 -0.000724358 0.001857146 9 1 0.001733287 0.001154409 -0.000565998 10 6 -0.000285898 -0.000961072 -0.000978103 11 1 -0.000915929 -0.000137996 0.000442744 12 1 -0.000041603 0.001002745 0.000893211 13 6 0.003506694 0.000401088 0.001472425 14 1 0.000048095 -0.000505786 -0.000621462 15 1 -0.000167800 0.001351821 0.000824733 16 6 0.000144669 0.000372777 -0.001553901 17 6 -0.000804459 -0.004099965 -0.004597867 18 1 -0.000307352 0.000300118 0.000398582 19 6 -0.001427454 0.000512247 0.000910089 20 8 -0.000065734 -0.000482308 -0.000520367 21 8 0.001513578 0.001458661 -0.000208537 22 6 0.001185804 0.000304312 -0.000612336 23 8 -0.000425642 -0.000852236 -0.001187165 ------------------------------------------------------------------- Cartesian Forces: Max 0.005245743 RMS 0.001638587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003939281 RMS 0.000587910 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 --- -0.02379 0.00172 0.00233 0.00580 0.00741 Eigenvalues --- 0.00871 0.01021 0.01151 0.01182 0.01485 Eigenvalues --- 0.01713 0.01797 0.02003 0.02121 0.02277 Eigenvalues --- 0.02488 0.02525 0.02832 0.02974 0.03014 Eigenvalues --- 0.03223 0.03351 0.03670 0.03781 0.04036 Eigenvalues --- 0.04150 0.04325 0.04901 0.06622 0.07409 Eigenvalues --- 0.08127 0.08527 0.08596 0.10661 0.10974 Eigenvalues --- 0.11248 0.12237 0.14056 0.14565 0.19159 Eigenvalues --- 0.22448 0.25576 0.28052 0.28850 0.30479 Eigenvalues --- 0.31105 0.31975 0.32883 0.33063 0.34187 Eigenvalues --- 0.34444 0.35187 0.36180 0.36540 0.37723 Eigenvalues --- 0.40749 0.42603 0.45765 0.48565 0.50134 Eigenvalues --- 0.63149 1.16777 1.180731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 D89 R9 D85 1 0.49388 0.38018 -0.17033 0.15409 -0.14942 D82 D77 D80 D61 D102 1 0.14614 -0.14337 0.13813 -0.13753 0.13654 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00270 -0.00044 0.00143 -0.02379 2 R2 -0.03089 0.07778 -0.00020 0.00172 3 R3 0.05150 -0.06886 -0.00063 0.00233 4 R4 -0.00250 -0.00012 -0.00089 0.00580 5 R5 0.05190 -0.07165 -0.00023 0.00741 6 R6 0.01220 -0.01275 -0.00022 0.00871 7 R7 0.01918 -0.01761 -0.00011 0.01021 8 R8 -0.24397 0.38018 0.00213 0.01151 9 R9 -0.04610 0.15409 0.00085 0.01182 10 R10 0.09049 -0.03331 0.00149 0.01485 11 R11 0.00960 0.00003 0.00093 0.01713 12 R12 -0.00260 0.00135 0.00113 0.01797 13 R13 0.00772 0.00146 -0.00123 0.02003 14 R14 0.26197 0.07426 0.00044 0.02121 15 R15 0.24363 -0.05376 0.00006 0.02277 16 R16 -0.00234 -0.00043 0.00033 0.02488 17 R17 -0.00286 0.00088 0.00032 0.02525 18 R18 0.02987 -0.01018 0.00013 0.02832 19 R19 0.00688 -0.00123 0.00030 0.02974 20 R20 -0.43414 0.49388 0.00005 0.03014 21 R21 0.01238 -0.00182 0.00024 0.03223 22 R22 0.05848 -0.09233 -0.00017 0.03351 23 R23 0.00217 0.02533 -0.00028 0.03670 24 R24 0.01047 -0.00541 -0.00010 0.03781 25 R25 0.00450 0.00836 0.00025 0.04036 26 R26 0.00025 -0.00298 -0.00008 0.04150 27 R27 -0.00115 0.00112 -0.00027 0.04325 28 R28 -0.00198 0.00433 0.00055 0.04901 29 R29 0.00014 -0.00494 0.00007 0.06622 30 A1 0.02447 -0.02634 0.00041 0.07409 31 A2 -0.00683 0.01488 0.00003 0.08127 32 A3 -0.01388 0.01288 -0.00022 0.08527 33 A4 0.02236 -0.03233 0.00053 0.08596 34 A5 -0.00962 0.01535 0.00053 0.10661 35 A6 -0.00783 0.01435 -0.00002 0.10974 36 A7 -0.00711 0.01599 0.00043 0.11248 37 A8 -0.03691 0.02556 -0.00021 0.12237 38 A9 0.01645 0.00351 -0.00055 0.14056 39 A10 -0.01547 0.01642 -0.00157 0.14565 40 A11 0.09524 -0.10340 -0.00100 0.19159 41 A12 0.03091 -0.03921 -0.00040 0.22448 42 A13 -0.09735 0.11622 0.00127 0.25576 43 A14 -0.08617 0.09541 0.00014 0.28052 44 A15 -0.00395 0.00067 0.00008 0.28850 45 A16 0.00050 -0.01407 -0.00090 0.30479 46 A17 -0.01795 0.01949 -0.00031 0.31105 47 A18 -0.00281 0.00258 -0.00005 0.31975 48 A19 0.01268 -0.00717 0.00088 0.32883 49 A20 0.01204 -0.00236 0.00090 0.33063 50 A21 -0.02982 0.03245 0.00067 0.34187 51 A22 0.08485 -0.07451 0.00104 0.34444 52 A23 -0.05664 0.06260 0.00034 0.35187 53 A24 0.00332 -0.00235 -0.00059 0.36180 54 A25 -0.00054 -0.00257 -0.00022 0.36540 55 A26 -0.00613 0.01350 -0.00239 0.37723 56 A27 0.00701 0.00002 -0.00153 0.40749 57 A28 -0.00204 -0.00564 -0.00355 0.42603 58 A29 -0.00070 -0.00388 0.00292 0.45765 59 A30 -0.04837 0.03475 0.00323 0.48565 60 A31 -0.01597 -0.00740 0.00107 0.50134 61 A32 0.06444 -0.05854 -0.00026 0.63149 62 A33 0.01137 0.01669 -0.00010 1.16777 63 A34 0.08947 -0.09387 0.00030 1.18073 64 A35 -0.00674 0.02870 0.000001000.00000 65 A36 0.10352 -0.12878 0.000001000.00000 66 A37 -0.01282 0.04335 0.000001000.00000 67 A38 0.06143 -0.02278 0.000001000.00000 68 A39 -0.04451 0.03176 0.000001000.00000 69 A40 -0.02362 0.01898 0.000001000.00000 70 A41 -0.00557 0.00478 0.000001000.00000 71 A42 0.04299 -0.06947 0.000001000.00000 72 A43 0.06520 -0.09447 0.000001000.00000 73 A44 0.04060 0.00436 0.000001000.00000 74 A45 0.04518 -0.08217 0.000001000.00000 75 A46 0.03073 0.01005 0.000001000.00000 76 A47 -0.05318 0.05720 0.000001000.00000 77 A48 -0.00895 0.02226 0.000001000.00000 78 A49 -0.01838 0.00955 0.000001000.00000 79 A50 -0.00096 0.00467 0.000001000.00000 80 A51 0.00020 -0.01006 0.000001000.00000 81 A52 0.00078 0.00534 0.000001000.00000 82 A53 -0.04077 0.01244 0.000001000.00000 83 A54 0.01507 -0.00955 0.000001000.00000 84 A55 -0.03916 -0.01115 0.000001000.00000 85 A56 0.03599 -0.02542 0.000001000.00000 86 A57 -0.00057 -0.00783 0.000001000.00000 87 A58 -0.00302 0.00545 0.000001000.00000 88 A59 0.00364 0.00243 0.000001000.00000 89 D1 -0.00804 0.01352 0.000001000.00000 90 D2 0.02254 -0.00180 0.000001000.00000 91 D3 -0.03430 0.00187 0.000001000.00000 92 D4 -0.00372 -0.01345 0.000001000.00000 93 D5 -0.15794 0.12649 0.000001000.00000 94 D6 0.00727 -0.01626 0.000001000.00000 95 D7 -0.02186 -0.01303 0.000001000.00000 96 D8 -0.12856 0.13442 0.000001000.00000 97 D9 0.03665 -0.00833 0.000001000.00000 98 D10 0.00752 -0.00510 0.000001000.00000 99 D11 -0.03549 0.05473 0.000001000.00000 100 D12 0.12244 -0.09945 0.000001000.00000 101 D13 0.08445 -0.06129 0.000001000.00000 102 D14 -0.00155 0.03443 0.000001000.00000 103 D15 0.15638 -0.11974 0.000001000.00000 104 D16 0.11839 -0.08158 0.000001000.00000 105 D17 0.07532 -0.05501 0.000001000.00000 106 D18 0.06757 -0.04320 0.000001000.00000 107 D19 -0.08271 0.09635 0.000001000.00000 108 D20 -0.09046 0.10816 0.000001000.00000 109 D21 -0.09676 0.08019 0.000001000.00000 110 D22 -0.09172 0.08465 0.000001000.00000 111 D23 -0.09618 0.08546 0.000001000.00000 112 D24 0.05246 -0.06752 0.000001000.00000 113 D25 0.05750 -0.06307 0.000001000.00000 114 D26 0.05303 -0.06226 0.000001000.00000 115 D27 -0.06969 0.06830 0.000001000.00000 116 D28 -0.06465 0.07275 0.000001000.00000 117 D29 -0.06911 0.07357 0.000001000.00000 118 D30 -0.01505 -0.00927 0.000001000.00000 119 D31 0.00316 -0.01210 0.000001000.00000 120 D32 0.00462 -0.00388 0.000001000.00000 121 D33 -0.00565 -0.00731 0.000001000.00000 122 D34 0.01256 -0.01014 0.000001000.00000 123 D35 0.01401 -0.00192 0.000001000.00000 124 D36 0.01292 -0.02921 0.000001000.00000 125 D37 0.03113 -0.03204 0.000001000.00000 126 D38 0.03258 -0.02382 0.000001000.00000 127 D39 -0.00643 -0.01158 0.000001000.00000 128 D40 0.02896 0.00030 0.000001000.00000 129 D41 -0.02075 0.01505 0.000001000.00000 130 D42 -0.02378 0.00015 0.000001000.00000 131 D43 -0.00418 -0.00510 0.000001000.00000 132 D44 -0.03475 0.02813 0.000001000.00000 133 D45 -0.02472 0.02534 0.000001000.00000 134 D46 -0.03038 0.02795 0.000001000.00000 135 D47 -0.04291 0.03726 0.000001000.00000 136 D48 -0.03288 0.03448 0.000001000.00000 137 D49 -0.03855 0.03709 0.000001000.00000 138 D50 -0.03195 0.03481 0.000001000.00000 139 D51 -0.02192 0.03203 0.000001000.00000 140 D52 -0.02759 0.03463 0.000001000.00000 141 D53 -0.01567 -0.00628 0.000001000.00000 142 D54 -0.02875 -0.03772 0.000001000.00000 143 D55 -0.01224 -0.01529 0.000001000.00000 144 D56 0.07118 -0.05700 0.000001000.00000 145 D57 0.05391 -0.07266 0.000001000.00000 146 D58 0.14201 -0.13577 0.000001000.00000 147 D59 -0.02040 -0.00476 0.000001000.00000 148 D60 0.02242 -0.01769 0.000001000.00000 149 D61 0.14321 -0.13753 0.000001000.00000 150 D62 -0.01920 -0.00652 0.000001000.00000 151 D63 0.02362 -0.01945 0.000001000.00000 152 D64 0.13639 -0.13238 0.000001000.00000 153 D65 -0.02602 -0.00136 0.000001000.00000 154 D66 0.01680 -0.01430 0.000001000.00000 155 D67 -0.01201 -0.01203 0.000001000.00000 156 D68 0.00004 -0.00746 0.000001000.00000 157 D69 -0.01418 -0.01638 0.000001000.00000 158 D70 -0.03933 0.00197 0.000001000.00000 159 D71 -0.02729 0.00654 0.000001000.00000 160 D72 -0.04150 -0.00237 0.000001000.00000 161 D73 -0.00747 0.00327 0.000001000.00000 162 D74 0.00458 0.00784 0.000001000.00000 163 D75 -0.00964 -0.00108 0.000001000.00000 164 D76 0.00449 0.01118 0.000001000.00000 165 D77 0.09984 -0.14337 0.000001000.00000 166 D78 -0.05511 0.02527 0.000001000.00000 167 D79 -0.10192 0.13205 0.000001000.00000 168 D80 -0.09926 0.13813 0.000001000.00000 169 D81 -0.00657 -0.02250 0.000001000.00000 170 D82 -0.16151 0.14614 0.000001000.00000 171 D83 0.06595 0.00513 0.000001000.00000 172 D84 0.06860 0.01121 0.000001000.00000 173 D85 0.16129 -0.14942 0.000001000.00000 174 D86 0.00635 0.01923 0.000001000.00000 175 D87 0.00323 0.04371 0.000001000.00000 176 D88 -0.00051 0.04088 0.000001000.00000 177 D89 0.16213 -0.17033 0.000001000.00000 178 D90 0.15803 -0.11839 0.000001000.00000 179 D91 0.15428 -0.12122 0.000001000.00000 180 D92 -0.00124 -0.04777 0.000001000.00000 181 D93 -0.00535 0.00417 0.000001000.00000 182 D94 -0.00909 0.00135 0.000001000.00000 183 D95 -0.06053 0.01999 0.000001000.00000 184 D96 -0.06553 0.03040 0.000001000.00000 185 D97 -0.05953 0.03136 0.000001000.00000 186 D98 -0.06453 0.04178 0.000001000.00000 187 D99 -0.00045 -0.04719 0.000001000.00000 188 D100 -0.00545 -0.03678 0.000001000.00000 189 D101 -0.15697 0.12612 0.000001000.00000 190 D102 -0.16197 0.13654 0.000001000.00000 191 D103 -0.01450 -0.01719 0.000001000.00000 192 D104 0.00221 0.03948 0.000001000.00000 193 D105 -0.01847 -0.00891 0.000001000.00000 194 D106 -0.00176 0.04776 0.000001000.00000 195 D107 0.00143 -0.02695 0.000001000.00000 196 D108 0.00429 -0.02466 0.000001000.00000 RFO step: Lambda0=8.592825613D-05 Lambda=-1.17346671D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02073566 RMS(Int)= 0.00034895 Iteration 2 RMS(Cart)= 0.00036879 RMS(Int)= 0.00015072 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00015072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07823 0.00003 0.00000 -0.00058 -0.00058 2.07765 R2 2.65423 -0.00394 0.00000 -0.01294 -0.01281 2.64143 R3 2.61776 0.00307 0.00000 0.01818 0.01823 2.63600 R4 2.07700 -0.00002 0.00000 0.00029 0.00029 2.07729 R5 2.62817 0.00283 0.00000 0.01308 0.01314 2.64131 R6 2.07965 0.00125 0.00000 0.00196 0.00189 2.08153 R7 2.81721 0.00092 0.00000 -0.00147 -0.00154 2.81567 R8 4.01663 0.00155 0.00000 0.06230 0.06231 4.07893 R9 4.73491 0.00125 0.00000 0.05653 0.05660 4.79152 R10 4.67350 0.00079 0.00000 0.03975 0.03977 4.71327 R11 2.12490 0.00022 0.00000 -0.00026 -0.00023 2.12466 R12 2.12660 0.00002 0.00000 0.00101 0.00101 2.12761 R13 2.87758 -0.00099 0.00000 -0.00130 -0.00118 2.87640 R14 5.15203 0.00096 0.00000 -0.00363 -0.00339 5.14863 R15 6.15190 0.00101 0.00000 0.04853 0.04819 6.20009 R16 2.12678 -0.00015 0.00000 0.00111 0.00111 2.12789 R17 2.12786 -0.00075 0.00000 -0.00168 -0.00164 2.12622 R18 2.81574 -0.00082 0.00000 -0.00052 -0.00040 2.81534 R19 2.08176 0.00006 0.00000 0.00065 0.00065 2.08241 R20 4.22466 0.00092 0.00000 -0.11984 -0.11997 4.10469 R21 2.06099 0.00043 0.00000 0.00245 0.00245 2.06345 R22 2.65423 0.00151 0.00000 0.01026 0.01007 2.66431 R23 2.80525 0.00088 0.00000 0.00681 0.00681 2.81205 R24 2.06671 0.00005 0.00000 -0.00158 -0.00156 2.06515 R25 2.82200 -0.00043 0.00000 -0.00731 -0.00748 2.81452 R26 2.30600 0.00019 0.00000 0.00036 0.00036 2.30636 R27 2.65596 0.00102 0.00000 0.00614 0.00631 2.66227 R28 2.66989 -0.00038 0.00000 -0.00584 -0.00574 2.66415 R29 2.30670 -0.00007 0.00000 -0.00019 -0.00019 2.30651 A1 2.09443 0.00002 0.00000 0.00760 0.00754 2.10197 A2 2.10917 0.00035 0.00000 -0.00154 -0.00162 2.10756 A3 2.06880 -0.00036 0.00000 -0.00818 -0.00815 2.06065 A4 2.10089 -0.00049 0.00000 0.00220 0.00216 2.10306 A5 2.05642 0.00050 0.00000 0.00347 0.00355 2.05997 A6 2.11248 -0.00002 0.00000 -0.00553 -0.00556 2.10692 A7 2.09661 0.00036 0.00000 0.00849 0.00847 2.10508 A8 2.08312 -0.00022 0.00000 -0.00060 -0.00080 2.08233 A9 1.63375 -0.00003 0.00000 -0.00752 -0.00746 1.62628 A10 2.02402 0.00009 0.00000 0.00078 0.00077 2.02479 A11 1.68846 -0.00047 0.00000 -0.00034 -0.00031 1.68815 A12 1.76546 -0.00006 0.00000 -0.01244 -0.01254 1.75292 A13 1.00179 0.00028 0.00000 0.00565 0.00558 1.00737 A14 1.28380 0.00013 0.00000 0.00159 0.00160 1.28540 A15 1.92884 -0.00027 0.00000 -0.00535 -0.00546 1.92339 A16 1.85450 0.00044 0.00000 0.01284 0.01326 1.86777 A17 1.98466 -0.00017 0.00000 -0.00126 -0.00137 1.98329 A18 1.86957 -0.00019 0.00000 -0.01225 -0.01209 1.85748 A19 1.89928 0.00065 0.00000 0.01476 0.01489 1.91418 A20 1.92343 -0.00048 0.00000 -0.00998 -0.01040 1.91304 A21 2.40661 -0.00034 0.00000 -0.02500 -0.02547 2.38114 A22 4.06115 -0.00030 0.00000 0.00050 0.00060 4.06175 A23 1.56726 0.00015 0.00000 -0.01487 -0.01496 1.55230 A24 1.91410 -0.00029 0.00000 -0.00675 -0.00683 1.90727 A25 1.91217 0.00026 0.00000 0.00559 0.00563 1.91780 A26 1.97987 0.00023 0.00000 -0.00074 -0.00086 1.97901 A27 1.84999 0.00000 0.00000 0.00437 0.00438 1.85437 A28 1.88327 -0.00005 0.00000 -0.00878 -0.00876 1.87451 A29 1.91977 -0.00017 0.00000 0.00637 0.00637 1.92614 A30 2.09737 0.00039 0.00000 -0.00878 -0.00939 2.08798 A31 2.10678 -0.00012 0.00000 0.00144 0.00149 2.10827 A32 1.60198 0.00004 0.00000 0.01864 0.01877 1.62075 A33 2.02308 -0.00020 0.00000 -0.00160 -0.00141 2.02166 A34 1.70542 0.00020 0.00000 0.03120 0.03128 1.73670 A35 1.72036 -0.00045 0.00000 -0.02495 -0.02499 1.69537 A36 1.54432 -0.00023 0.00000 0.00011 0.00029 1.54461 A37 1.86773 -0.00018 0.00000 0.01790 0.01773 1.88547 A38 1.73036 0.00050 0.00000 -0.00440 -0.00442 1.72593 A39 2.20759 0.00002 0.00000 -0.00669 -0.00673 2.20086 A40 2.10769 0.00016 0.00000 0.00092 0.00090 2.10859 A41 1.87010 -0.00019 0.00000 -0.00068 -0.00071 1.86940 A42 1.88354 -0.00061 0.00000 -0.01725 -0.01725 1.86628 A43 1.58642 -0.00012 0.00000 -0.00846 -0.00845 1.57797 A44 1.72996 0.00009 0.00000 0.00563 0.00561 1.73557 A45 2.33469 -0.00042 0.00000 -0.02251 -0.02247 2.31222 A46 1.54673 -0.00001 0.00000 0.01089 0.01088 1.55761 A47 2.19701 0.00028 0.00000 0.00605 0.00587 2.20288 A48 1.86716 -0.00002 0.00000 -0.00255 -0.00270 1.86446 A49 2.08993 0.00009 0.00000 0.00828 0.00834 2.09827 A50 2.34900 0.00017 0.00000 0.00278 0.00280 2.35180 A51 1.90091 -0.00001 0.00000 0.00406 0.00402 1.90492 A52 2.03327 -0.00016 0.00000 -0.00681 -0.00680 2.02646 A53 1.07933 0.00021 0.00000 0.01046 0.01046 1.08979 A54 1.88335 0.00034 0.00000 0.00036 -0.00013 1.88322 A55 1.42323 -0.00015 0.00000 -0.00973 -0.00978 1.41344 A56 2.14965 0.00012 0.00000 0.03546 0.03542 2.18508 A57 1.90246 -0.00010 0.00000 0.00043 0.00007 1.90253 A58 2.35809 0.00020 0.00000 -0.00628 -0.00633 2.35176 A59 2.02246 -0.00010 0.00000 0.00605 0.00640 2.02886 D1 0.00560 -0.00017 0.00000 -0.00873 -0.00873 -0.00313 D2 2.97387 -0.00018 0.00000 -0.00834 -0.00825 2.96562 D3 -2.98008 -0.00027 0.00000 0.00663 0.00667 -2.97341 D4 -0.01181 -0.00028 0.00000 0.00702 0.00715 -0.00466 D5 2.72441 0.00022 0.00000 -0.01656 -0.01645 2.70796 D6 -0.04973 0.00002 0.00000 0.01205 0.01207 -0.03766 D7 -1.81364 0.00054 0.00000 0.02970 0.02966 -1.78398 D8 -0.57446 0.00029 0.00000 -0.03122 -0.03105 -0.60551 D9 2.93459 0.00009 0.00000 -0.00261 -0.00254 2.93205 D10 1.17068 0.00061 0.00000 0.01504 0.01506 1.18574 D11 -2.96524 0.00025 0.00000 0.02452 0.02448 -2.94076 D12 0.61056 -0.00038 0.00000 0.00187 0.00175 0.61231 D13 -1.22100 -0.00025 0.00000 0.02102 0.02097 -1.20003 D14 0.00182 0.00019 0.00000 0.02572 0.02577 0.02759 D15 -2.70556 -0.00044 0.00000 0.00308 0.00304 -2.70252 D16 1.74606 -0.00031 0.00000 0.02222 0.02226 1.76832 D17 1.71311 -0.00025 0.00000 -0.00731 -0.00727 1.70584 D18 1.33550 -0.00021 0.00000 -0.00305 -0.00301 1.33249 D19 -1.84858 0.00029 0.00000 0.01419 0.01429 -1.83430 D20 -2.22619 0.00033 0.00000 0.01845 0.01855 -2.20765 D21 -2.74297 0.00020 0.00000 0.00046 0.00048 -2.74249 D22 1.51776 0.00031 0.00000 0.01047 0.01019 1.52794 D23 -0.60106 0.00071 0.00000 0.01483 0.01485 -0.58621 D24 0.81530 -0.00048 0.00000 -0.02317 -0.02313 0.79217 D25 -1.20716 -0.00036 0.00000 -0.01316 -0.01342 -1.22058 D26 2.95721 0.00004 0.00000 -0.00879 -0.00875 2.94845 D27 -0.98666 0.00006 0.00000 -0.01622 -0.01618 -1.00284 D28 -3.00912 0.00018 0.00000 -0.00621 -0.00647 -3.01559 D29 1.15525 0.00058 0.00000 -0.00185 -0.00180 1.15344 D30 1.05731 -0.00008 0.00000 -0.01056 -0.01052 1.04679 D31 -1.18361 -0.00016 0.00000 -0.00877 -0.00887 -1.19248 D32 2.99934 -0.00025 0.00000 -0.01619 -0.01633 2.98301 D33 -3.11539 0.00021 0.00000 -0.00329 -0.00325 -3.11864 D34 0.92687 0.00013 0.00000 -0.00150 -0.00160 0.92527 D35 -1.17336 0.00004 0.00000 -0.00892 -0.00906 -1.18242 D36 -1.05223 0.00016 0.00000 -0.00555 -0.00549 -1.05772 D37 2.99003 0.00008 0.00000 -0.00377 -0.00384 2.98618 D38 0.88980 -0.00001 0.00000 -0.01118 -0.01130 0.87849 D39 0.03453 0.00027 0.00000 -0.00489 -0.00475 0.02978 D40 1.99670 0.00007 0.00000 -0.00568 -0.00586 1.99085 D41 1.40791 0.00025 0.00000 0.02308 0.02296 1.43086 D42 -2.86224 0.00053 0.00000 0.02869 0.02915 -2.83310 D43 -0.78305 0.00021 0.00000 0.01797 0.01797 -0.76509 D44 2.14629 -0.00043 0.00000 -0.05204 -0.05199 2.09430 D45 -2.11320 -0.00045 0.00000 -0.04743 -0.04741 -2.16061 D46 0.03940 -0.00032 0.00000 -0.03546 -0.03543 0.00397 D47 -1.97883 -0.00042 0.00000 -0.04873 -0.04876 -2.02759 D48 0.04487 -0.00044 0.00000 -0.04411 -0.04418 0.00069 D49 2.19746 -0.00031 0.00000 -0.03215 -0.03220 2.16527 D50 0.06636 -0.00054 0.00000 -0.06056 -0.06067 0.00569 D51 2.09006 -0.00056 0.00000 -0.05595 -0.05609 2.03397 D52 -2.04053 -0.00043 0.00000 -0.04398 -0.04411 -2.08464 D53 -0.53806 0.00019 0.00000 0.00603 0.00584 -0.53223 D54 1.77810 0.00102 0.00000 0.08047 0.07965 1.85775 D55 -2.53004 0.00040 0.00000 0.01008 0.01024 -2.51980 D56 -0.69646 -0.00002 0.00000 -0.01609 -0.01597 -0.71243 D57 1.73530 0.00019 0.00000 -0.01349 -0.01314 1.72216 D58 0.53322 0.00002 0.00000 0.04667 0.04653 0.57975 D59 -2.95890 0.00022 0.00000 0.02009 0.02008 -2.93882 D60 -1.15296 -0.00023 0.00000 0.00782 0.00781 -1.14515 D61 -1.59098 0.00027 0.00000 0.06194 0.06181 -1.52917 D62 1.20009 0.00047 0.00000 0.03536 0.03536 1.23545 D63 3.00603 0.00001 0.00000 0.02309 0.02310 3.02912 D64 2.68165 0.00039 0.00000 0.05824 0.05813 2.73978 D65 -0.81047 0.00059 0.00000 0.03166 0.03168 -0.77879 D66 0.99547 0.00014 0.00000 0.01939 0.01941 1.01488 D67 1.21807 -0.00020 0.00000 -0.01308 -0.01327 1.20479 D68 -1.01378 -0.00011 0.00000 -0.00965 -0.00994 -1.02372 D69 -2.95452 -0.00005 0.00000 -0.01241 -0.01260 -2.96712 D70 -2.95724 0.00023 0.00000 -0.01506 -0.01481 -2.97204 D71 1.09410 0.00032 0.00000 -0.01164 -0.01147 1.08263 D72 -0.84664 0.00038 0.00000 -0.01439 -0.01413 -0.86077 D73 -0.90123 -0.00004 0.00000 -0.01498 -0.01499 -0.91622 D74 -3.13308 0.00006 0.00000 -0.01156 -0.01166 3.13845 D75 1.20937 0.00012 0.00000 -0.01431 -0.01431 1.19506 D76 -0.02258 -0.00010 0.00000 0.00875 0.00880 -0.01378 D77 1.80519 -0.00062 0.00000 -0.01379 -0.01382 1.79137 D78 -1.86979 0.00005 0.00000 0.01053 0.01059 -1.85919 D79 -1.78643 0.00034 0.00000 -0.00291 -0.00284 -1.78927 D80 -1.80226 0.00021 0.00000 -0.00041 -0.00044 -1.80270 D81 0.04133 -0.00018 0.00000 -0.02545 -0.02546 0.01587 D82 2.64954 0.00049 0.00000 -0.00113 -0.00105 2.64849 D83 1.81985 0.00031 0.00000 0.01079 0.01077 1.83062 D84 1.80402 0.00018 0.00000 0.01330 0.01317 1.81720 D85 -2.63557 -0.00021 0.00000 -0.01175 -0.01185 -2.64741 D86 -0.02736 0.00046 0.00000 0.01258 0.01256 -0.01479 D87 1.97782 -0.00060 0.00000 -0.01813 -0.01842 1.95940 D88 -1.14201 -0.00069 0.00000 -0.03050 -0.03060 -1.17260 D89 2.75150 -0.00049 0.00000 0.00674 0.00666 2.75816 D90 -2.66994 -0.00054 0.00000 -0.02049 -0.02058 -2.69052 D91 0.49342 -0.00062 0.00000 -0.03285 -0.03276 0.46066 D92 -0.82278 -0.00050 0.00000 -0.00842 -0.00850 -0.83128 D93 0.03896 -0.00055 0.00000 -0.03565 -0.03573 0.00323 D94 -3.08086 -0.00063 0.00000 -0.04802 -0.04792 -3.12878 D95 1.18809 0.00042 0.00000 0.03806 0.03806 1.22615 D96 -1.94781 0.00040 0.00000 0.03189 0.03195 -1.91585 D97 0.77407 0.00026 0.00000 0.04134 0.04129 0.81536 D98 -2.36183 0.00024 0.00000 0.03517 0.03518 -2.32665 D99 -3.14009 -0.00020 0.00000 0.02077 0.02071 -3.11937 D100 0.00720 -0.00023 0.00000 0.01461 0.01461 0.02181 D101 -0.49287 0.00048 0.00000 0.04279 0.04275 -0.45012 D102 2.65441 0.00046 0.00000 0.03662 0.03664 2.69106 D103 1.59590 -0.00003 0.00000 -0.00430 -0.00450 1.59139 D104 0.01721 -0.00011 0.00000 -0.03682 -0.03697 -0.01976 D105 -1.54117 -0.00005 0.00000 -0.00924 -0.00936 -1.55053 D106 -3.11985 -0.00013 0.00000 -0.04176 -0.04183 3.12150 D107 -0.03431 0.00039 0.00000 0.04476 0.04479 0.01048 D108 3.09021 0.00047 0.00000 0.05430 0.05427 -3.13870 Item Value Threshold Converged? Maximum Force 0.003939 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.107893 0.001800 NO RMS Displacement 0.020714 0.001200 NO Predicted change in Energy=-6.061936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.051631 1.576542 1.169880 2 6 0 0.819718 0.950764 1.410569 3 6 0 0.670897 -0.201569 2.187601 4 1 0 -0.317913 -0.493349 2.569014 5 6 0 1.759479 -1.072785 2.285556 6 1 0 1.637309 -2.076093 2.723445 7 6 0 3.140822 -0.514637 2.306083 8 1 0 3.879524 -1.294111 1.973151 9 1 0 3.386095 -0.281650 3.379940 10 6 0 3.304402 0.740598 1.460810 11 1 0 3.636638 1.591502 2.119240 12 1 0 4.123970 0.588841 0.705010 13 6 0 2.047219 1.165705 0.783819 14 1 0 2.157425 1.943111 0.010631 15 1 0 0.981993 0.042639 -1.057430 16 6 0 1.777863 -0.517541 -0.562356 17 6 0 1.613608 -1.679417 0.219218 18 1 0 0.669783 -2.189456 0.427392 19 6 0 2.877417 -2.458955 0.103659 20 8 0 3.271527 -3.526860 0.543905 21 8 0 3.783575 -1.751825 -0.710953 22 6 0 3.147411 -0.569852 -1.141985 23 8 0 3.802260 0.162127 -1.866641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099445 0.000000 3 C 2.172437 1.397783 0.000000 4 H 2.512555 2.172939 1.099253 0.000000 5 C 3.397615 2.396560 1.397720 2.175236 0.000000 6 H 4.313680 3.399112 2.175988 2.520282 1.101499 7 C 3.981928 2.887364 2.492505 3.468780 1.489987 8 H 4.933546 3.836454 3.396311 4.314482 2.154339 9 H 4.489455 3.461728 2.966544 3.797643 2.114108 10 C 3.470793 2.494063 2.889853 3.983956 2.520982 11 H 3.808522 2.974525 3.466323 4.493036 3.263405 12 H 4.315936 3.398071 3.840122 4.937203 3.293925 13 C 2.173247 1.394910 2.394641 3.396062 2.710875 14 H 2.521539 2.175784 3.398325 4.313810 3.798588 15 H 2.895194 2.634776 3.269044 3.889491 3.608907 16 C 3.276107 2.639393 2.981187 3.768069 2.901592 17 C 3.778631 2.994567 2.635768 3.264823 2.158479 18 H 3.905697 3.293949 2.655190 2.904973 2.426348 19 C 5.099155 4.191458 3.782504 4.489066 2.816367 20 O 6.122086 5.177991 4.530185 5.117356 3.367807 21 O 5.415198 4.537542 4.526994 5.400384 3.679283 22 C 4.492839 3.774382 4.165921 5.077976 3.731935 23 O 5.106223 4.500846 5.135620 6.089377 4.789437 6 7 8 9 10 6 H 0.000000 7 C 2.207462 0.000000 8 H 2.490375 1.124324 0.000000 9 H 2.590225 1.125882 1.802112 0.000000 10 C 3.508161 1.522124 2.175615 2.175943 0.000000 11 H 4.220620 2.171766 2.899500 2.271747 1.126033 12 H 4.166466 2.178917 2.283296 2.908172 1.125146 13 C 3.799925 2.517301 3.289764 3.259949 1.489812 14 H 4.876872 3.503812 4.158932 4.220359 2.205586 15 H 4.383319 4.035384 4.400797 5.057186 3.496035 16 C 3.639413 3.175785 3.383612 4.264241 2.829564 17 C 2.535561 2.836212 2.891214 3.884022 3.202625 18 H 2.494157 3.527114 3.673343 4.442479 4.073620 19 C 2.923650 2.949648 2.419933 3.966538 3.501615 20 O 3.086388 3.492254 2.719847 4.311335 4.364973 21 O 4.062843 3.323593 2.724540 4.365182 3.340408 22 C 4.414830 3.448517 3.280947 4.537383 2.918298 23 O 5.546669 4.278684 4.107384 5.281737 3.413857 11 12 13 14 15 11 H 0.000000 12 H 1.800796 0.000000 13 C 2.119176 2.156821 0.000000 14 H 2.599603 2.486666 1.101964 0.000000 15 H 4.420108 3.643701 2.405449 2.476730 0.000000 16 C 3.885108 2.886956 2.172109 2.554836 1.091930 17 C 4.289714 3.418027 2.932834 3.669054 2.234781 18 H 5.095118 4.441556 3.644376 4.411902 2.698966 19 C 4.587503 3.347324 3.780212 4.461527 3.346451 20 O 5.367738 4.206139 4.855580 5.607690 4.532942 21 O 4.382855 2.756726 3.709616 4.100926 3.344998 22 C 3.942890 2.389065 2.816256 2.936593 2.251961 23 O 4.237664 2.626590 3.333508 3.066192 2.936496 16 17 18 19 20 16 C 0.000000 17 C 1.409891 0.000000 18 H 2.236681 1.092832 0.000000 19 C 2.328451 1.489378 2.247461 0.000000 20 O 3.537067 2.503430 2.927678 1.220476 0.000000 21 O 2.359750 2.362037 3.344107 1.408811 2.233296 22 C 1.488075 2.331644 3.350329 2.278868 3.406102 23 O 2.502258 3.540098 4.539267 3.406977 4.438585 21 22 23 21 O 0.000000 22 C 1.409807 0.000000 23 O 2.235884 1.220552 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.959983 1.143572 -1.406195 2 6 0 -2.329988 0.623995 -0.670040 3 6 0 -2.286203 -0.772683 -0.635826 4 1 0 -2.883036 -1.366989 -1.342188 5 6 0 -1.315981 -1.379919 0.166395 6 1 0 -1.116328 -2.460080 0.084597 7 6 0 -0.930727 -0.739992 1.455632 8 1 0 0.095150 -1.079393 1.766260 9 1 0 -1.643311 -1.122212 2.239049 10 6 0 -0.978430 0.780970 1.420175 11 1 0 -1.711657 1.148017 2.191930 12 1 0 0.023220 1.202130 1.712198 13 6 0 -1.406822 1.328683 0.102590 14 1 0 -1.266784 2.413000 -0.035140 15 1 0 -0.116594 1.303678 -1.927403 16 6 0 0.270640 0.682866 -1.116877 17 6 0 0.308785 -0.726345 -1.095354 18 1 0 -0.030587 -1.393678 -1.891453 19 6 0 1.459253 -1.113341 -0.232276 20 8 0 1.956585 -2.173324 0.112192 21 8 0 2.071895 0.051361 0.270602 22 6 0 1.382123 1.164132 -0.252380 23 8 0 1.793271 2.262183 0.086720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204828 0.8852391 0.6779158 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 470.9193034659 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003410 0.000194 0.006588 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502838443363E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 1 0.000008435 -0.000025249 0.000149119 2 6 -0.000138145 -0.001917429 0.001097501 3 6 0.001547339 0.000130019 -0.001227592 4 1 0.000010531 0.000130725 0.000010787 5 6 -0.002021448 0.001682558 -0.001267541 6 1 -0.000090457 -0.000068974 0.000855802 7 6 0.000306191 -0.001005955 -0.000255086 8 1 -0.000018751 -0.000147693 0.000394925 9 1 0.000461125 0.000612711 -0.000239868 10 6 0.000039149 -0.000026995 0.000507265 11 1 -0.000078687 -0.000093957 0.000092837 12 1 -0.000377061 0.000488934 0.000550322 13 6 0.000626406 -0.001197186 0.000009512 14 1 -0.000262103 0.000528156 0.000348868 15 1 -0.000231924 -0.000646614 -0.001128606 16 6 0.000178523 0.002036283 0.000090374 17 6 0.001120274 -0.000134745 0.000773225 18 1 -0.000041035 0.000335184 -0.000220341 19 6 -0.000399472 -0.000228539 0.000658962 20 8 0.000037771 -0.000168743 0.000084705 21 8 0.000209570 0.000448283 -0.000610201 22 6 -0.001114982 -0.000278107 -0.000136925 23 8 0.000228751 -0.000452666 -0.000538045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036283 RMS 0.000707483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001959861 RMS 0.000307888 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 --- -0.02494 0.00173 0.00337 0.00633 0.00733 Eigenvalues --- 0.00887 0.01018 0.01135 0.01234 0.01488 Eigenvalues --- 0.01702 0.01791 0.02014 0.02117 0.02276 Eigenvalues --- 0.02485 0.02528 0.02826 0.02978 0.03011 Eigenvalues --- 0.03210 0.03351 0.03656 0.03777 0.04036 Eigenvalues --- 0.04177 0.04324 0.04905 0.06615 0.07394 Eigenvalues --- 0.08102 0.08514 0.08602 0.10655 0.10962 Eigenvalues --- 0.11211 0.12204 0.14045 0.14538 0.19170 Eigenvalues --- 0.22433 0.25533 0.28010 0.28842 0.30462 Eigenvalues --- 0.31073 0.31953 0.32880 0.33048 0.34182 Eigenvalues --- 0.34436 0.35182 0.36175 0.36537 0.37691 Eigenvalues --- 0.40695 0.42565 0.45747 0.48522 0.50107 Eigenvalues --- 0.63069 1.16770 1.180751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 D89 D61 D82 1 0.50895 0.35920 -0.17498 -0.14787 0.14714 D85 D58 D64 D77 D8 1 -0.14399 -0.14198 -0.14182 -0.13907 0.13685 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00265 -0.00036 -0.00093 -0.02494 2 R2 -0.02865 0.07858 0.00027 0.00173 3 R3 0.04961 -0.07056 0.00016 0.00337 4 R4 -0.00260 -0.00038 0.00006 0.00633 5 R5 0.05088 -0.06980 -0.00036 0.00733 6 R6 0.01272 -0.01381 0.00052 0.00887 7 R7 0.01904 -0.01617 0.00020 0.01018 8 R8 -0.25795 0.35920 -0.00015 0.01135 9 R9 -0.05957 0.13640 -0.00014 0.01234 10 R10 0.08162 -0.03913 0.00007 0.01488 11 R11 0.01014 0.00038 0.00019 0.01702 12 R12 -0.00281 0.00100 0.00012 0.01791 13 R13 0.00849 0.00138 0.00003 0.02014 14 R14 0.26363 0.07378 0.00009 0.02117 15 R15 0.23334 -0.06679 0.00007 0.02276 16 R16 -0.00257 -0.00072 0.00031 0.02485 17 R17 -0.00269 0.00153 0.00036 0.02528 18 R18 0.03148 -0.01161 -0.00002 0.02826 19 R19 0.00690 -0.00162 0.00041 0.02978 20 R20 -0.41778 0.50895 -0.00010 0.03011 21 R21 0.01222 -0.00288 0.00013 0.03210 22 R22 0.05701 -0.09180 0.00003 0.03351 23 R23 0.00122 0.02573 -0.00017 0.03656 24 R24 0.01110 -0.00483 0.00031 0.03777 25 R25 0.00691 0.00955 0.00019 0.04036 26 R26 0.00018 -0.00300 0.00068 0.04177 27 R27 -0.00286 -0.00025 -0.00034 0.04324 28 R28 -0.00064 0.00481 -0.00031 0.04905 29 R29 0.00015 -0.00488 -0.00025 0.06615 30 A1 0.02400 -0.02702 0.00095 0.07394 31 A2 -0.00649 0.01487 0.00000 0.08102 32 A3 -0.01283 0.01395 -0.00021 0.08514 33 A4 0.02246 -0.03174 0.00074 0.08602 34 A5 -0.01047 0.01430 -0.00037 0.10655 35 A6 -0.00690 0.01444 0.00042 0.10962 36 A7 -0.00737 0.01364 0.00086 0.11211 37 A8 -0.03742 0.02337 -0.00070 0.12204 38 A9 0.01935 0.00517 -0.00028 0.14045 39 A10 -0.01362 0.01488 -0.00017 0.14538 40 A11 0.09453 -0.10244 -0.00072 0.19170 41 A12 0.03355 -0.03405 -0.00097 0.22433 42 A13 -0.09806 0.11345 0.00040 0.25533 43 A14 -0.08639 0.09483 0.00020 0.28010 44 A15 -0.00357 0.00152 0.00057 0.28842 45 A16 -0.00342 -0.01677 -0.00002 0.30462 46 A17 -0.01835 0.02065 -0.00043 0.31073 47 A18 -0.00200 0.00553 -0.00055 0.31953 48 A19 0.01158 -0.01236 -0.00016 0.32880 49 A20 0.01658 0.00059 0.00069 0.33048 50 A21 -0.02436 0.03914 0.00075 0.34182 51 A22 0.08447 -0.07262 0.00058 0.34436 52 A23 -0.05366 0.06454 0.00024 0.35182 53 A24 0.00445 -0.00010 -0.00001 0.36175 54 A25 -0.00115 -0.00451 -0.00043 0.36537 55 A26 -0.00650 0.01344 -0.00019 0.37691 56 A27 0.00636 -0.00132 -0.00027 0.40695 57 A28 -0.00040 -0.00341 0.00032 0.42565 58 A29 -0.00178 -0.00493 0.00141 0.45747 59 A30 -0.05107 0.04033 -0.00042 0.48522 60 A31 -0.01650 -0.00648 0.00095 0.50107 61 A32 0.06313 -0.06140 -0.00226 0.63069 62 A33 0.01084 0.01603 0.00011 1.16770 63 A34 0.08531 -0.10086 0.00028 1.18075 64 A35 -0.00128 0.03143 0.000001000.00000 65 A36 0.10558 -0.13348 0.000001000.00000 66 A37 -0.01589 0.04219 0.000001000.00000 67 A38 0.06290 -0.02158 0.000001000.00000 68 A39 -0.04567 0.03440 0.000001000.00000 69 A40 -0.02469 0.02036 0.000001000.00000 70 A41 -0.00590 0.00496 0.000001000.00000 71 A42 0.04459 -0.06570 0.000001000.00000 72 A43 0.06719 -0.08780 0.000001000.00000 73 A44 0.04094 0.00279 0.000001000.00000 74 A45 0.04819 -0.07664 0.000001000.00000 75 A46 0.02986 0.00687 0.000001000.00000 76 A47 -0.05283 0.05360 0.000001000.00000 77 A48 -0.00740 0.02102 0.000001000.00000 78 A49 -0.01915 0.00574 0.000001000.00000 79 A50 -0.00060 0.00277 0.000001000.00000 80 A51 -0.00208 -0.00807 0.000001000.00000 81 A52 0.00269 0.00530 0.000001000.00000 82 A53 -0.04200 0.01238 0.000001000.00000 83 A54 0.01678 -0.00998 0.000001000.00000 84 A55 -0.03782 -0.00852 0.000001000.00000 85 A56 0.03030 -0.03459 0.000001000.00000 86 A57 -0.00119 -0.00693 0.000001000.00000 87 A58 -0.00182 0.00656 0.000001000.00000 88 A59 0.00303 0.00036 0.000001000.00000 89 D1 -0.00640 0.01465 0.000001000.00000 90 D2 0.02574 -0.00323 0.000001000.00000 91 D3 -0.03618 0.00126 0.000001000.00000 92 D4 -0.00404 -0.01662 0.000001000.00000 93 D5 -0.15660 0.12771 0.000001000.00000 94 D6 0.00579 -0.02080 0.000001000.00000 95 D7 -0.02890 -0.01899 0.000001000.00000 96 D8 -0.12360 0.13685 0.000001000.00000 97 D9 0.03879 -0.01166 0.000001000.00000 98 D10 0.00410 -0.00985 0.000001000.00000 99 D11 -0.04127 0.05165 0.000001000.00000 100 D12 0.12338 -0.09516 0.000001000.00000 101 D13 0.08021 -0.06317 0.000001000.00000 102 D14 -0.00602 0.02896 0.000001000.00000 103 D15 0.15862 -0.11785 0.000001000.00000 104 D16 0.11546 -0.08586 0.000001000.00000 105 D17 0.07930 -0.05400 0.000001000.00000 106 D18 0.07012 -0.04251 0.000001000.00000 107 D19 -0.08561 0.09013 0.000001000.00000 108 D20 -0.09480 0.10162 0.000001000.00000 109 D21 -0.09880 0.07743 0.000001000.00000 110 D22 -0.09272 0.07937 0.000001000.00000 111 D23 -0.09975 0.07747 0.000001000.00000 112 D24 0.05670 -0.06239 0.000001000.00000 113 D25 0.06278 -0.06045 0.000001000.00000 114 D26 0.05574 -0.06236 0.000001000.00000 115 D27 -0.06635 0.06968 0.000001000.00000 116 D28 -0.06028 0.07162 0.000001000.00000 117 D29 -0.06731 0.06972 0.000001000.00000 118 D30 -0.01400 -0.00483 0.000001000.00000 119 D31 0.00521 -0.01148 0.000001000.00000 120 D32 0.00705 -0.00027 0.000001000.00000 121 D33 -0.00524 -0.00410 0.000001000.00000 122 D34 0.01397 -0.01075 0.000001000.00000 123 D35 0.01581 0.00046 0.000001000.00000 124 D36 0.01401 -0.02431 0.000001000.00000 125 D37 0.03322 -0.03096 0.000001000.00000 126 D38 0.03506 -0.01975 0.000001000.00000 127 D39 -0.00588 -0.00682 0.000001000.00000 128 D40 0.03061 0.00166 0.000001000.00000 129 D41 -0.02549 0.01007 0.000001000.00000 130 D42 -0.03242 -0.00589 0.000001000.00000 131 D43 -0.00774 -0.00860 0.000001000.00000 132 D44 -0.02625 0.04132 0.000001000.00000 133 D45 -0.01668 0.03711 0.000001000.00000 134 D46 -0.02463 0.03697 0.000001000.00000 135 D47 -0.03533 0.04878 0.000001000.00000 136 D48 -0.02577 0.04457 0.000001000.00000 137 D49 -0.03371 0.04443 0.000001000.00000 138 D50 -0.02150 0.04868 0.000001000.00000 139 D51 -0.01194 0.04447 0.000001000.00000 140 D52 -0.01988 0.04433 0.000001000.00000 141 D53 -0.01658 -0.00481 0.000001000.00000 142 D54 -0.03688 -0.06218 0.000001000.00000 143 D55 -0.01350 -0.01626 0.000001000.00000 144 D56 0.07516 -0.05246 0.000001000.00000 145 D57 0.05626 -0.07135 0.000001000.00000 146 D58 0.13477 -0.14198 0.000001000.00000 147 D59 -0.02499 -0.00594 0.000001000.00000 148 D60 0.02218 -0.01930 0.000001000.00000 149 D61 0.13351 -0.14787 0.000001000.00000 150 D62 -0.02625 -0.01183 0.000001000.00000 151 D63 0.02092 -0.02519 0.000001000.00000 152 D64 0.12711 -0.14182 0.000001000.00000 153 D65 -0.03265 -0.00578 0.000001000.00000 154 D66 0.01452 -0.01914 0.000001000.00000 155 D67 -0.01037 -0.00861 0.000001000.00000 156 D68 0.00086 -0.00257 0.000001000.00000 157 D69 -0.01383 -0.01157 0.000001000.00000 158 D70 -0.03517 0.00311 0.000001000.00000 159 D71 -0.02394 0.00915 0.000001000.00000 160 D72 -0.03863 0.00014 0.000001000.00000 161 D73 -0.00462 0.00462 0.000001000.00000 162 D74 0.00661 0.01066 0.000001000.00000 163 D75 -0.00808 0.00166 0.000001000.00000 164 D76 0.00343 0.00597 0.000001000.00000 165 D77 0.10396 -0.13907 0.000001000.00000 166 D78 -0.05725 0.02069 0.000001000.00000 167 D79 -0.10188 0.13243 0.000001000.00000 168 D80 -0.09950 0.13608 0.000001000.00000 169 D81 -0.00134 -0.01261 0.000001000.00000 170 D82 -0.16256 0.14714 0.000001000.00000 171 D83 0.06542 0.00105 0.000001000.00000 172 D84 0.06779 0.00471 0.000001000.00000 173 D85 0.16595 -0.14399 0.000001000.00000 174 D86 0.00473 0.01577 0.000001000.00000 175 D87 0.00646 0.05109 0.000001000.00000 176 D88 0.00422 0.05137 0.000001000.00000 177 D89 0.16344 -0.17498 0.000001000.00000 178 D90 0.16451 -0.11563 0.000001000.00000 179 D91 0.16226 -0.11535 0.000001000.00000 180 D92 -0.00049 -0.04703 0.000001000.00000 181 D93 0.00058 0.01232 0.000001000.00000 182 D94 -0.00167 0.01260 0.000001000.00000 183 D95 -0.06633 0.01103 0.000001000.00000 184 D96 -0.07074 0.02504 0.000001000.00000 185 D97 -0.06657 0.02118 0.000001000.00000 186 D98 -0.07097 0.03519 0.000001000.00000 187 D99 -0.00424 -0.05301 0.000001000.00000 188 D100 -0.00864 -0.03900 0.000001000.00000 189 D101 -0.16591 0.11161 0.000001000.00000 190 D102 -0.17032 0.12562 0.000001000.00000 191 D103 -0.01532 -0.01719 0.000001000.00000 192 D104 0.00870 0.04714 0.000001000.00000 193 D105 -0.01881 -0.00611 0.000001000.00000 194 D106 0.00521 0.05822 0.000001000.00000 195 D107 -0.00587 -0.03683 0.000001000.00000 196 D108 -0.00412 -0.03701 0.000001000.00000 RFO step: Lambda0=3.463161078D-05 Lambda=-2.04031046D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01176519 RMS(Int)= 0.00008522 Iteration 2 RMS(Cart)= 0.00008314 RMS(Int)= 0.00004642 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07765 -0.00005 0.00000 0.00006 0.00006 2.07771 R2 2.64143 -0.00196 0.00000 -0.00029 -0.00024 2.64119 R3 2.63600 -0.00005 0.00000 -0.00254 -0.00251 2.63349 R4 2.07729 -0.00004 0.00000 0.00059 0.00059 2.07787 R5 2.64131 -0.00179 0.00000 -0.00693 -0.00691 2.63440 R6 2.08153 0.00027 0.00000 0.00099 0.00101 2.08254 R7 2.81567 0.00025 0.00000 -0.00070 -0.00068 2.81499 R8 4.07893 -0.00041 0.00000 0.02434 0.02429 4.10323 R9 4.79152 -0.00003 0.00000 0.03860 0.03855 4.83006 R10 4.71327 -0.00009 0.00000 0.01039 0.01040 4.72368 R11 2.12466 -0.00008 0.00000 0.00014 0.00021 2.12488 R12 2.12761 0.00000 0.00000 0.00072 0.00072 2.12833 R13 2.87640 -0.00080 0.00000 -0.00037 -0.00038 2.87602 R14 5.14863 0.00021 0.00000 0.05186 0.05198 5.20062 R15 6.20009 0.00062 0.00000 0.08447 0.08437 6.28446 R16 2.12789 -0.00004 0.00000 0.00018 0.00018 2.12807 R17 2.12622 -0.00070 0.00000 -0.00144 -0.00143 2.12479 R18 2.81534 -0.00032 0.00000 -0.00034 -0.00035 2.81499 R19 2.08241 0.00010 0.00000 0.00048 0.00048 2.08289 R20 4.10469 0.00027 0.00000 0.03309 0.03310 4.13779 R21 2.06345 0.00035 0.00000 0.00154 0.00154 2.06499 R22 2.66431 0.00034 0.00000 -0.00132 -0.00134 2.66297 R23 2.81205 -0.00045 0.00000 0.00164 0.00163 2.81369 R24 2.06515 -0.00013 0.00000 -0.00048 -0.00047 2.06468 R25 2.81452 -0.00026 0.00000 -0.00056 -0.00056 2.81395 R26 2.30636 0.00019 0.00000 -0.00007 -0.00007 2.30629 R27 2.66227 0.00036 0.00000 0.00119 0.00114 2.66341 R28 2.66415 -0.00001 0.00000 0.00064 0.00068 2.66483 R29 2.30651 0.00017 0.00000 -0.00027 -0.00027 2.30624 A1 2.10197 -0.00013 0.00000 -0.00113 -0.00110 2.10087 A2 2.10756 0.00004 0.00000 0.00047 0.00050 2.10805 A3 2.06065 0.00013 0.00000 0.00119 0.00112 2.06177 A4 2.10306 -0.00024 0.00000 -0.00283 -0.00280 2.10025 A5 2.05997 0.00033 0.00000 0.00348 0.00342 2.06339 A6 2.10692 -0.00006 0.00000 0.00017 0.00020 2.10712 A7 2.10508 -0.00012 0.00000 -0.00033 -0.00028 2.10480 A8 2.08233 0.00022 0.00000 0.00500 0.00495 2.08727 A9 1.62628 0.00000 0.00000 -0.00839 -0.00838 1.61790 A10 2.02479 -0.00015 0.00000 -0.00271 -0.00272 2.02207 A11 1.68815 0.00011 0.00000 0.00916 0.00914 1.69729 A12 1.75292 0.00001 0.00000 -0.00548 -0.00545 1.74747 A13 1.00737 -0.00017 0.00000 -0.00502 -0.00503 1.00234 A14 1.28540 -0.00023 0.00000 -0.00551 -0.00553 1.27987 A15 1.92339 -0.00003 0.00000 0.00119 0.00115 1.92454 A16 1.86777 0.00026 0.00000 0.00122 0.00112 1.86888 A17 1.98329 -0.00021 0.00000 -0.00043 -0.00045 1.98284 A18 1.85748 0.00009 0.00000 -0.00353 -0.00356 1.85392 A19 1.91418 0.00035 0.00000 0.00550 0.00555 1.91972 A20 1.91304 -0.00046 0.00000 -0.00440 -0.00426 1.90878 A21 2.38114 -0.00005 0.00000 -0.02922 -0.02918 2.35196 A22 4.06175 -0.00004 0.00000 0.00235 0.00223 4.06398 A23 1.55230 0.00003 0.00000 -0.01413 -0.01412 1.53818 A24 1.90727 -0.00021 0.00000 -0.00313 -0.00309 1.90418 A25 1.91780 0.00037 0.00000 0.00196 0.00200 1.91980 A26 1.97901 -0.00014 0.00000 0.00307 0.00294 1.98195 A27 1.85437 -0.00010 0.00000 0.00148 0.00146 1.85583 A28 1.87451 0.00030 0.00000 -0.00132 -0.00128 1.87323 A29 1.92614 -0.00022 0.00000 -0.00228 -0.00224 1.92390 A30 2.08798 -0.00015 0.00000 0.00632 0.00622 2.09420 A31 2.10827 0.00010 0.00000 -0.00253 -0.00247 2.10580 A32 1.62075 -0.00016 0.00000 -0.00969 -0.00966 1.61108 A33 2.02166 -0.00005 0.00000 -0.00186 -0.00183 2.01984 A34 1.73670 0.00037 0.00000 -0.00515 -0.00511 1.73160 A35 1.69537 0.00005 0.00000 0.00999 0.00997 1.70534 A36 1.54461 0.00061 0.00000 0.02369 0.02375 1.56836 A37 1.88547 -0.00065 0.00000 -0.00965 -0.00971 1.87575 A38 1.72593 0.00044 0.00000 0.00001 0.00004 1.72597 A39 2.20086 -0.00009 0.00000 0.00069 0.00065 2.20151 A40 2.10859 0.00002 0.00000 -0.00728 -0.00737 2.10121 A41 1.86940 -0.00012 0.00000 -0.00149 -0.00151 1.86789 A42 1.86628 0.00013 0.00000 0.00725 0.00723 1.87352 A43 1.57797 -0.00004 0.00000 -0.01268 -0.01265 1.56532 A44 1.73557 0.00001 0.00000 -0.00356 -0.00361 1.73196 A45 2.31222 0.00019 0.00000 0.00324 0.00322 2.31544 A46 1.55761 -0.00008 0.00000 0.00081 0.00074 1.55835 A47 2.20288 -0.00026 0.00000 -0.00014 -0.00016 2.20272 A48 1.86446 0.00022 0.00000 0.00336 0.00340 1.86785 A49 2.09827 -0.00001 0.00000 0.00179 0.00173 2.10000 A50 2.35180 0.00011 0.00000 0.00191 0.00194 2.35374 A51 1.90492 -0.00029 0.00000 -0.00270 -0.00277 1.90215 A52 2.02646 0.00018 0.00000 0.00079 0.00082 2.02728 A53 1.08979 -0.00020 0.00000 -0.01456 -0.01453 1.07526 A54 1.88322 0.00008 0.00000 0.00148 0.00155 1.88477 A55 1.41344 -0.00004 0.00000 -0.00694 -0.00691 1.40653 A56 2.18508 0.00008 0.00000 0.01597 0.01593 2.20101 A57 1.90253 0.00010 0.00000 -0.00056 -0.00063 1.90190 A58 2.35176 0.00024 0.00000 0.00005 0.00005 2.35181 A59 2.02886 -0.00034 0.00000 0.00051 0.00059 2.02945 D1 -0.00313 0.00001 0.00000 0.00205 0.00206 -0.00107 D2 2.96562 0.00024 0.00000 0.00743 0.00743 2.97306 D3 -2.97341 -0.00024 0.00000 -0.00144 -0.00144 -2.97486 D4 -0.00466 -0.00001 0.00000 0.00394 0.00393 -0.00073 D5 2.70796 -0.00018 0.00000 0.01507 0.01509 2.72305 D6 -0.03766 0.00011 0.00000 0.00984 0.00985 -0.02781 D7 -1.78398 0.00013 0.00000 0.00445 0.00444 -1.77953 D8 -0.60551 0.00005 0.00000 0.01841 0.01844 -0.58707 D9 2.93205 0.00034 0.00000 0.01318 0.01320 2.94526 D10 1.18574 0.00036 0.00000 0.00780 0.00779 1.19353 D11 -2.94076 -0.00033 0.00000 -0.01029 -0.01029 -2.95105 D12 0.61231 -0.00016 0.00000 -0.01508 -0.01510 0.59721 D13 -1.20003 -0.00022 0.00000 -0.00472 -0.00472 -1.20476 D14 0.02759 -0.00012 0.00000 -0.00521 -0.00520 0.02239 D15 -2.70252 0.00005 0.00000 -0.01000 -0.01001 -2.71254 D16 1.76832 -0.00001 0.00000 0.00036 0.00037 1.76868 D17 1.70584 0.00004 0.00000 -0.00434 -0.00433 1.70151 D18 1.33249 -0.00001 0.00000 -0.00195 -0.00192 1.33057 D19 -1.83430 -0.00004 0.00000 0.00202 0.00202 -1.83228 D20 -2.20765 -0.00009 0.00000 0.00441 0.00443 -2.20322 D21 -2.74249 0.00010 0.00000 -0.00334 -0.00335 -2.74584 D22 1.52794 -0.00014 0.00000 -0.00046 -0.00035 1.52759 D23 -0.58621 0.00038 0.00000 0.00449 0.00451 -0.58170 D24 0.79217 0.00025 0.00000 -0.00836 -0.00839 0.78377 D25 -1.22058 0.00001 0.00000 -0.00548 -0.00540 -1.22598 D26 2.94845 0.00054 0.00000 -0.00053 -0.00054 2.94792 D27 -1.00284 0.00016 0.00000 -0.01513 -0.01516 -1.01800 D28 -3.01559 -0.00008 0.00000 -0.01224 -0.01216 -3.02775 D29 1.15344 0.00045 0.00000 -0.00730 -0.00730 1.14614 D30 1.04679 -0.00002 0.00000 -0.00993 -0.00996 1.03683 D31 -1.19248 0.00025 0.00000 -0.00660 -0.00658 -1.19907 D32 2.98301 0.00027 0.00000 -0.00553 -0.00556 2.97745 D33 -3.11864 -0.00012 0.00000 -0.01046 -0.01048 -3.12912 D34 0.92527 0.00014 0.00000 -0.00713 -0.00710 0.91817 D35 -1.18242 0.00016 0.00000 -0.00606 -0.00608 -1.18850 D36 -1.05772 -0.00025 0.00000 -0.01206 -0.01213 -1.06985 D37 2.98618 0.00002 0.00000 -0.00874 -0.00875 2.97744 D38 0.87849 0.00004 0.00000 -0.00767 -0.00772 0.87077 D39 0.02978 -0.00015 0.00000 -0.01354 -0.01359 0.01619 D40 1.99085 0.00015 0.00000 -0.00685 -0.00689 1.98396 D41 1.43086 -0.00024 0.00000 0.00531 0.00528 1.43614 D42 -2.83310 0.00011 0.00000 0.00541 0.00521 -2.82788 D43 -0.76509 -0.00020 0.00000 0.00110 0.00106 -0.76403 D44 2.09430 -0.00023 0.00000 0.01366 0.01363 2.10793 D45 -2.16061 -0.00026 0.00000 0.01476 0.01475 -2.14586 D46 0.00397 -0.00037 0.00000 0.01552 0.01551 0.01947 D47 -2.02759 -0.00015 0.00000 0.01912 0.01909 -2.00850 D48 0.00069 -0.00018 0.00000 0.02022 0.02021 0.02090 D49 2.16527 -0.00029 0.00000 0.02098 0.02096 2.18623 D50 0.00569 -0.00010 0.00000 0.01549 0.01551 0.02120 D51 2.03397 -0.00014 0.00000 0.01659 0.01663 2.05060 D52 -2.08464 -0.00024 0.00000 0.01735 0.01739 -2.06726 D53 -0.53223 -0.00029 0.00000 -0.00962 -0.00967 -0.54189 D54 1.85775 0.00028 0.00000 0.02569 0.02596 1.88371 D55 -2.51980 -0.00009 0.00000 -0.00918 -0.00919 -2.52899 D56 -0.71243 0.00011 0.00000 -0.00431 -0.00430 -0.71673 D57 1.72216 0.00044 0.00000 -0.00120 -0.00114 1.72103 D58 0.57975 -0.00008 0.00000 -0.02804 -0.02806 0.55169 D59 -2.93882 -0.00032 0.00000 -0.02333 -0.02333 -2.96214 D60 -1.14515 -0.00008 0.00000 -0.01516 -0.01514 -1.16029 D61 -1.52917 0.00006 0.00000 -0.02512 -0.02513 -1.55430 D62 1.23545 -0.00018 0.00000 -0.02041 -0.02040 1.21506 D63 3.02912 0.00007 0.00000 -0.01224 -0.01221 3.01691 D64 2.73978 0.00013 0.00000 -0.02495 -0.02498 2.71479 D65 -0.77879 -0.00011 0.00000 -0.02024 -0.02025 -0.79904 D66 1.01488 0.00013 0.00000 -0.01207 -0.01206 1.00282 D67 1.20479 0.00028 0.00000 -0.00504 -0.00508 1.19971 D68 -1.02372 0.00029 0.00000 -0.01294 -0.01290 -1.03662 D69 -2.96712 0.00043 0.00000 -0.00847 -0.00844 -2.97555 D70 -2.97204 0.00015 0.00000 -0.00153 -0.00159 -2.97363 D71 1.08263 0.00016 0.00000 -0.00944 -0.00942 1.07321 D72 -0.86077 0.00030 0.00000 -0.00496 -0.00495 -0.86571 D73 -0.91622 0.00020 0.00000 -0.00210 -0.00214 -0.91836 D74 3.13845 0.00021 0.00000 -0.01001 -0.00997 3.12848 D75 1.19506 0.00035 0.00000 -0.00553 -0.00550 1.18956 D76 -0.01378 0.00011 0.00000 0.01332 0.01329 -0.00049 D77 1.79137 0.00003 0.00000 0.00234 0.00232 1.79369 D78 -1.85919 -0.00005 0.00000 0.01306 0.01304 -1.84616 D79 -1.78927 -0.00012 0.00000 -0.01066 -0.01069 -1.79996 D80 -1.80270 -0.00006 0.00000 -0.00447 -0.00452 -1.80722 D81 0.01587 -0.00019 0.00000 -0.02164 -0.02166 -0.00579 D82 2.64849 -0.00028 0.00000 -0.01093 -0.01094 2.63755 D83 1.83062 0.00028 0.00000 0.00873 0.00874 1.83936 D84 1.81720 0.00035 0.00000 0.01492 0.01491 1.83211 D85 -2.64741 0.00021 0.00000 -0.00224 -0.00223 -2.64965 D86 -0.01479 0.00013 0.00000 0.00847 0.00849 -0.00630 D87 1.95940 -0.00072 0.00000 -0.01994 -0.01999 1.93941 D88 -1.17260 -0.00073 0.00000 -0.02166 -0.02168 -1.19428 D89 2.75816 0.00050 0.00000 0.02162 0.02156 2.77972 D90 -2.69052 0.00026 0.00000 0.00662 0.00654 -2.68398 D91 0.46066 0.00026 0.00000 0.00490 0.00486 0.46552 D92 -0.83128 0.00009 0.00000 0.00597 0.00599 -0.82528 D93 0.00323 -0.00015 0.00000 -0.00902 -0.00902 -0.00579 D94 -3.12878 -0.00016 0.00000 -0.01074 -0.01071 -3.13948 D95 1.22615 -0.00010 0.00000 -0.00738 -0.00737 1.21878 D96 -1.91585 -0.00029 0.00000 -0.01281 -0.01281 -1.92866 D97 0.81536 -0.00013 0.00000 -0.00468 -0.00468 0.81067 D98 -2.32665 -0.00032 0.00000 -0.01012 -0.01012 -2.33676 D99 -3.11937 0.00011 0.00000 0.00010 0.00008 -3.11930 D100 0.02181 -0.00008 0.00000 -0.00534 -0.00536 0.01645 D101 -0.45012 -0.00005 0.00000 0.00932 0.00934 -0.44079 D102 2.69106 -0.00025 0.00000 0.00389 0.00390 2.69496 D103 1.59139 0.00011 0.00000 0.01444 0.01440 1.60579 D104 -0.01976 -0.00001 0.00000 -0.00030 -0.00030 -0.02006 D105 -1.55053 -0.00004 0.00000 0.01014 0.01011 -1.54041 D106 3.12150 -0.00017 0.00000 -0.00460 -0.00459 3.11692 D107 0.01048 0.00010 0.00000 0.00564 0.00564 0.01612 D108 -3.13870 0.00011 0.00000 0.00700 0.00697 -3.13173 Item Value Threshold Converged? Maximum Force 0.001960 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.058635 0.001800 NO RMS Displacement 0.011778 0.001200 NO Predicted change in Energy=-8.785834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.049618 1.575210 1.166666 2 6 0 0.821486 0.950126 1.410177 3 6 0 0.668919 -0.204345 2.183070 4 1 0 -0.323743 -0.496534 2.554939 5 6 0 1.755024 -1.071104 2.294972 6 1 0 1.630562 -2.071841 2.739391 7 6 0 3.138146 -0.518368 2.316039 8 1 0 3.876673 -1.304537 1.998434 9 1 0 3.380409 -0.274028 3.388457 10 6 0 3.308500 0.730479 1.463036 11 1 0 3.655762 1.578916 2.117045 12 1 0 4.118214 0.567504 0.700114 13 6 0 2.052162 1.170940 0.794755 14 1 0 2.166323 1.959952 0.033627 15 1 0 0.971937 0.029363 -1.077890 16 6 0 1.771574 -0.516872 -0.571631 17 6 0 1.617597 -1.676393 0.214243 18 1 0 0.677292 -2.188571 0.431587 19 6 0 2.886391 -2.448221 0.105610 20 8 0 3.288439 -3.510870 0.551258 21 8 0 3.784931 -1.739904 -0.717410 22 6 0 3.138733 -0.566971 -1.159259 23 8 0 3.783677 0.159799 -1.897670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099477 0.000000 3 C 2.171679 1.397656 0.000000 4 H 2.508898 2.171372 1.099564 0.000000 5 C 3.395995 2.395772 1.394065 2.172323 0.000000 6 H 4.312476 3.399073 2.172968 2.516927 1.102031 7 C 3.983211 2.888594 2.492664 3.470192 1.489627 8 H 4.939691 3.842359 3.396204 4.313475 2.154953 9 H 4.485658 3.458356 2.968163 3.803289 2.114928 10 C 3.475394 2.497254 2.891320 3.986352 2.520140 11 H 3.825320 2.988002 3.479311 4.509513 3.266048 12 H 4.313232 3.393966 3.833085 4.929862 3.288355 13 C 2.172379 1.393580 2.394199 3.394649 2.713983 14 H 2.518373 2.173298 3.398014 4.311817 3.803964 15 H 2.910541 2.657239 3.283337 3.892660 3.633243 16 C 3.273412 2.642407 2.983605 3.763802 2.919736 17 C 3.776194 2.993769 2.634994 3.261859 2.171334 18 H 3.903176 3.290874 2.646680 2.893731 2.425374 19 C 5.092542 4.185032 3.777301 4.484780 2.823074 20 O 6.114700 5.169534 4.523030 5.113591 3.368138 21 O 5.407725 4.532647 4.525511 5.397725 3.693543 22 C 4.490484 3.777991 4.171647 5.078284 3.755064 23 O 5.107611 4.510104 5.146528 6.093225 4.817551 6 7 8 9 10 6 H 0.000000 7 C 2.205745 0.000000 8 H 2.486521 1.124436 0.000000 9 H 2.591405 1.126266 1.800109 0.000000 10 C 3.506787 1.521924 2.179625 2.172890 0.000000 11 H 4.220992 2.169360 2.894334 2.264003 1.126127 12 H 4.160914 2.179648 2.290963 2.911996 1.124388 13 C 3.804601 2.519411 3.302374 3.252609 1.489628 14 H 4.885033 3.506553 4.176440 4.209459 2.204400 15 H 4.406868 4.063401 4.436277 5.083409 3.522414 16 C 3.660694 3.194708 3.414248 4.281311 2.838643 17 C 2.555958 2.840886 2.902591 3.892270 3.195570 18 H 2.499662 3.520872 3.670499 4.440202 4.063003 19 C 2.942036 2.945116 2.423108 3.968407 3.482085 20 O 3.099563 3.477370 2.703376 4.305265 4.338293 21 O 4.086681 3.333510 2.752048 4.378421 3.329283 22 C 4.442824 3.475638 3.325595 4.563545 2.930636 23 O 5.578391 4.316475 4.163238 5.319207 3.441774 11 12 13 14 15 11 H 0.000000 12 H 1.801252 0.000000 13 C 2.118119 2.154452 0.000000 14 H 2.589255 2.488572 1.102219 0.000000 15 H 4.451027 3.653759 2.444767 2.527687 0.000000 16 C 3.895057 2.880959 2.189623 2.580082 1.092745 17 C 4.286234 3.394735 2.938222 3.681946 2.235194 18 H 5.089794 4.416786 3.648078 4.425588 2.698995 19 C 4.566797 3.311407 3.777458 4.467176 3.347272 20 O 5.337839 4.164591 4.848404 5.608651 4.533603 21 O 4.366392 2.728476 3.709736 4.107661 3.342632 22 C 3.950482 2.388238 2.831809 2.958698 2.248831 23 O 4.260069 2.650777 3.357037 3.096173 2.931712 16 17 18 19 20 16 C 0.000000 17 C 1.409183 0.000000 18 H 2.235728 1.092584 0.000000 19 C 2.330575 1.489079 2.248065 0.000000 20 O 3.539178 2.504116 2.929314 1.220438 0.000000 21 O 2.360225 2.359946 3.343489 1.409414 2.234355 22 C 1.488939 2.330489 3.349488 2.280936 3.408052 23 O 2.502962 3.538880 4.537610 3.408814 4.440306 21 22 23 21 O 0.000000 22 C 1.410168 0.000000 23 O 2.236489 1.220409 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.932246 1.215475 -1.394001 2 6 0 -2.315753 0.672338 -0.663392 3 6 0 -2.294768 -0.725143 -0.656567 4 1 0 -2.895625 -1.293124 -1.381418 5 6 0 -1.350451 -1.366407 0.143722 6 1 0 -1.176687 -2.450364 0.047207 7 6 0 -0.953656 -0.758129 1.444315 8 1 0 0.058480 -1.134579 1.757721 9 1 0 -1.681472 -1.130086 2.219173 10 6 0 -0.962262 0.763731 1.433269 11 1 0 -1.678798 1.133915 2.219209 12 1 0 0.051724 1.156063 1.719897 13 6 0 -1.391298 1.347242 0.131564 14 1 0 -1.244051 2.434143 0.022702 15 1 0 -0.073377 1.331665 -1.927495 16 6 0 0.287752 0.697116 -1.114460 17 6 0 0.301996 -0.711953 -1.103595 18 1 0 -0.050394 -1.367128 -1.903786 19 6 0 1.437071 -1.129681 -0.234996 20 8 0 1.912326 -2.201328 0.104378 21 8 0 2.070115 0.020748 0.277075 22 6 0 1.408420 1.151051 -0.245562 23 8 0 1.845077 2.238460 0.095422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2176716 0.8831957 0.6769258 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 470.6324705484 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.006209 0.000923 0.008319 Ang= -1.19 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) = -0.503957719573E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 1 -0.000000560 -0.000070462 -0.000042127 2 6 0.002415906 0.000935205 -0.001590170 3 6 0.000817755 -0.002022997 0.000898400 4 1 -0.000027407 -0.000030396 -0.000153684 5 6 -0.001352051 0.001885613 0.001577290 6 1 -0.000109513 -0.000033566 0.000110224 7 6 0.000206812 -0.000760410 -0.000183817 8 1 -0.000176625 0.000158156 -0.000068815 9 1 0.000177780 0.000344961 -0.000131825 10 6 -0.000492906 -0.000089412 0.000332369 11 1 0.000033974 0.000063590 -0.000069093 12 1 0.000086714 0.000318610 0.000400142 13 6 -0.001428987 0.000267188 0.001395951 14 1 -0.000299249 -0.000224875 -0.000067978 15 1 0.000337727 0.000464775 0.001041376 16 6 0.000161359 -0.002765184 -0.000941309 17 6 0.000426794 0.000817945 -0.002767308 18 1 -0.000038138 0.000322948 0.000153421 19 6 -0.000317394 0.000795747 -0.000049451 20 8 0.000017247 0.000127546 0.000032082 21 8 0.000373216 0.000180769 -0.000710370 22 6 -0.001046233 -0.000123088 0.001260723 23 8 0.000233782 -0.000562664 -0.000426030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767308 RMS 0.000866125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002251457 RMS 0.000315018 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03019 0.00291 0.00413 0.00686 0.00714 Eigenvalues --- 0.00844 0.01011 0.01119 0.01285 0.01464 Eigenvalues --- 0.01689 0.01782 0.02012 0.02118 0.02280 Eigenvalues --- 0.02481 0.02540 0.02829 0.02988 0.03009 Eigenvalues --- 0.03211 0.03350 0.03647 0.03773 0.04033 Eigenvalues --- 0.04174 0.04325 0.04902 0.06612 0.07372 Eigenvalues --- 0.08106 0.08507 0.08588 0.10662 0.10973 Eigenvalues --- 0.11212 0.12194 0.14032 0.14550 0.19132 Eigenvalues --- 0.22391 0.25504 0.27959 0.28828 0.30461 Eigenvalues --- 0.31070 0.31924 0.32868 0.33036 0.34174 Eigenvalues --- 0.34437 0.35186 0.36171 0.36536 0.37682 Eigenvalues --- 0.40692 0.42578 0.45781 0.48562 0.50081 Eigenvalues --- 0.63032 1.16763 1.180741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 R9 R14 D61 1 0.46771 0.40411 0.21423 0.15853 -0.14922 D58 D64 D85 D8 D102 1 -0.14884 -0.14317 -0.14105 0.13636 0.13415 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00267 -0.00017 0.00176 -0.03019 2 R2 -0.02874 0.08223 0.00010 0.00291 3 R3 0.04984 -0.07589 -0.00001 0.00413 4 R4 -0.00269 -0.00024 0.00016 0.00686 5 R5 0.05211 -0.07763 -0.00023 0.00714 6 R6 0.01283 -0.01299 0.00029 0.00844 7 R7 0.01892 -0.01723 0.00014 0.01011 8 R8 -0.26180 0.40411 -0.00030 0.01119 9 R9 -0.06597 0.21423 -0.00044 0.01285 10 R10 0.07976 0.00083 0.00036 0.01464 11 R11 0.01044 0.00183 -0.00013 0.01689 12 R12 -0.00293 0.00187 -0.00010 0.01782 13 R13 0.00843 0.00240 -0.00036 0.02012 14 R14 0.25498 0.15853 -0.00004 0.02118 15 R15 0.21905 0.08883 -0.00013 0.02280 16 R16 -0.00260 -0.00023 0.00003 0.02481 17 R17 -0.00246 -0.00036 -0.00012 0.02540 18 R18 0.03189 -0.00966 0.00026 0.02829 19 R19 0.00683 -0.00127 -0.00013 0.02988 20 R20 -0.42273 0.46771 0.00000 0.03009 21 R21 0.01198 -0.00310 -0.00018 0.03211 22 R22 0.05758 -0.09786 0.00001 0.03350 23 R23 0.00116 0.02568 -0.00016 0.03647 24 R24 0.01092 -0.00542 -0.00003 0.03773 25 R25 0.00719 0.00583 0.00025 0.04033 26 R26 0.00020 -0.00285 0.00000 0.04174 27 R27 -0.00323 0.00178 0.00002 0.04325 28 R28 -0.00042 0.00247 -0.00032 0.04902 29 R29 0.00020 -0.00491 -0.00029 0.06612 30 A1 0.02389 -0.02842 0.00036 0.07372 31 A2 -0.00682 0.01465 0.00028 0.08106 32 A3 -0.01258 0.01502 0.00008 0.08507 33 A4 0.02251 -0.03234 0.00041 0.08588 34 A5 -0.01037 0.01353 -0.00045 0.10662 35 A6 -0.00737 0.01657 0.00022 0.10973 36 A7 -0.00722 0.01360 0.00022 0.11212 37 A8 -0.03731 0.02726 -0.00062 0.12194 38 A9 0.02044 -0.00942 0.00006 0.14032 39 A10 -0.01341 0.01246 0.00028 0.14550 40 A11 0.09331 -0.08208 -0.00054 0.19132 41 A12 0.03434 -0.04491 -0.00005 0.22391 42 A13 -0.09707 0.10108 -0.00027 0.25504 43 A14 -0.08527 0.08135 0.00009 0.27959 44 A15 -0.00387 0.00259 0.00021 0.28828 45 A16 -0.00433 -0.01039 0.00133 0.30461 46 A17 -0.01815 0.01812 0.00037 0.31070 47 A18 -0.00212 -0.00051 0.00025 0.31924 48 A19 0.01082 -0.00226 -0.00040 0.32868 49 A20 0.01856 -0.00912 0.00024 0.33036 50 A21 -0.01902 -0.01262 0.00018 0.34174 51 A22 0.08418 -0.06242 -0.00040 0.34437 52 A23 -0.05126 0.03460 -0.00085 0.35186 53 A24 0.00481 -0.00298 0.00017 0.36171 54 A25 -0.00198 -0.00208 0.00004 0.36536 55 A26 -0.00586 0.01419 0.00142 0.37682 56 A27 0.00631 -0.00077 -0.00009 0.40692 57 A28 -0.00054 -0.00677 0.00121 0.42578 58 A29 -0.00177 -0.00264 -0.00120 0.45781 59 A30 -0.05068 0.03779 -0.00129 0.48562 60 A31 -0.01611 -0.00816 -0.00081 0.50081 61 A32 0.06397 -0.05969 -0.00177 0.63032 62 A33 0.01061 0.01377 -0.00001 1.16763 63 A34 0.08601 -0.08462 -0.00021 1.18074 64 A35 -0.00268 0.02943 0.000001000.00000 65 A36 0.10257 -0.09391 0.000001000.00000 66 A37 -0.01422 0.03198 0.000001000.00000 67 A38 0.06294 -0.02305 0.000001000.00000 68 A39 -0.04691 0.02908 0.000001000.00000 69 A40 -0.02554 0.01183 0.000001000.00000 70 A41 -0.00559 0.00482 0.000001000.00000 71 A42 0.04344 -0.05436 0.000001000.00000 72 A43 0.06892 -0.10410 0.000001000.00000 73 A44 0.04149 -0.00127 0.000001000.00000 74 A45 0.04722 -0.07321 0.000001000.00000 75 A46 0.02982 0.01199 0.000001000.00000 76 A47 -0.05198 0.05052 0.000001000.00000 77 A48 -0.00800 0.02248 0.000001000.00000 78 A49 -0.01842 0.01091 0.000001000.00000 79 A50 -0.00085 0.00451 0.000001000.00000 80 A51 -0.00173 -0.00808 0.000001000.00000 81 A52 0.00256 0.00359 0.000001000.00000 82 A53 -0.03953 -0.00736 0.000001000.00000 83 A54 0.01685 -0.01212 0.000001000.00000 84 A55 -0.03650 -0.02299 0.000001000.00000 85 A56 0.02763 0.00557 0.000001000.00000 86 A57 -0.00134 -0.00642 0.000001000.00000 87 A58 -0.00163 0.00738 0.000001000.00000 88 A59 0.00299 -0.00089 0.000001000.00000 89 D1 -0.00675 0.01655 0.000001000.00000 90 D2 0.02434 0.00331 0.000001000.00000 91 D3 -0.03595 0.00670 0.000001000.00000 92 D4 -0.00486 -0.00654 0.000001000.00000 93 D5 -0.15964 0.13078 0.000001000.00000 94 D6 0.00411 -0.00057 0.000001000.00000 95 D7 -0.02936 0.00257 0.000001000.00000 96 D8 -0.12725 0.13636 0.000001000.00000 97 D9 0.03651 0.00501 0.000001000.00000 98 D10 0.00303 0.00814 0.000001000.00000 99 D11 -0.03955 0.04833 0.000001000.00000 100 D12 0.12647 -0.10443 0.000001000.00000 101 D13 0.08113 -0.05151 0.000001000.00000 102 D14 -0.00535 0.03015 0.000001000.00000 103 D15 0.16067 -0.12261 0.000001000.00000 104 D16 0.11533 -0.06968 0.000001000.00000 105 D17 0.07984 -0.05864 0.000001000.00000 106 D18 0.06979 -0.04117 0.000001000.00000 107 D19 -0.08569 0.09198 0.000001000.00000 108 D20 -0.09573 0.10945 0.000001000.00000 109 D21 -0.09882 0.06703 0.000001000.00000 110 D22 -0.09194 0.07205 0.000001000.00000 111 D23 -0.10100 0.07947 0.000001000.00000 112 D24 0.05783 -0.07877 0.000001000.00000 113 D25 0.06471 -0.07375 0.000001000.00000 114 D26 0.05566 -0.06633 0.000001000.00000 115 D27 -0.06406 0.03619 0.000001000.00000 116 D28 -0.05718 0.04121 0.000001000.00000 117 D29 -0.06624 0.04863 0.000001000.00000 118 D30 -0.01205 -0.02328 0.000001000.00000 119 D31 0.00640 -0.02374 0.000001000.00000 120 D32 0.00859 -0.01538 0.000001000.00000 121 D33 -0.00340 -0.02201 0.000001000.00000 122 D34 0.01506 -0.02247 0.000001000.00000 123 D35 0.01725 -0.01411 0.000001000.00000 124 D36 0.01599 -0.04187 0.000001000.00000 125 D37 0.03444 -0.04234 0.000001000.00000 126 D38 0.03663 -0.03398 0.000001000.00000 127 D39 -0.00392 -0.02938 0.000001000.00000 128 D40 0.03205 -0.01307 0.000001000.00000 129 D41 -0.02629 0.02355 0.000001000.00000 130 D42 -0.03449 0.01233 0.000001000.00000 131 D43 -0.00798 0.00002 0.000001000.00000 132 D44 -0.02827 0.03991 0.000001000.00000 133 D45 -0.01900 0.03608 0.000001000.00000 134 D46 -0.02716 0.04142 0.000001000.00000 135 D47 -0.03834 0.05491 0.000001000.00000 136 D48 -0.02908 0.05108 0.000001000.00000 137 D49 -0.03723 0.05641 0.000001000.00000 138 D50 -0.02395 0.04771 0.000001000.00000 139 D51 -0.01469 0.04388 0.000001000.00000 140 D52 -0.02284 0.04921 0.000001000.00000 141 D53 -0.01457 -0.01585 0.000001000.00000 142 D54 -0.03929 0.01133 0.000001000.00000 143 D55 -0.01252 -0.02392 0.000001000.00000 144 D56 0.07589 -0.06079 0.000001000.00000 145 D57 0.05630 -0.06868 0.000001000.00000 146 D58 0.13993 -0.14884 0.000001000.00000 147 D59 -0.02101 -0.02882 0.000001000.00000 148 D60 0.02476 -0.03640 0.000001000.00000 149 D61 0.13791 -0.14922 0.000001000.00000 150 D62 -0.02304 -0.02920 0.000001000.00000 151 D63 0.02273 -0.03678 0.000001000.00000 152 D64 0.13164 -0.14317 0.000001000.00000 153 D65 -0.02931 -0.02314 0.000001000.00000 154 D66 0.01646 -0.03072 0.000001000.00000 155 D67 -0.00972 -0.02337 0.000001000.00000 156 D68 0.00339 -0.02508 0.000001000.00000 157 D69 -0.01146 -0.03040 0.000001000.00000 158 D70 -0.03556 -0.00961 0.000001000.00000 159 D71 -0.02245 -0.01132 0.000001000.00000 160 D72 -0.03730 -0.01664 0.000001000.00000 161 D73 -0.00470 -0.00797 0.000001000.00000 162 D74 0.00841 -0.00967 0.000001000.00000 163 D75 -0.00643 -0.01499 0.000001000.00000 164 D76 0.00177 0.02863 0.000001000.00000 165 D77 0.10393 -0.13006 0.000001000.00000 166 D78 -0.05920 0.04290 0.000001000.00000 167 D79 -0.10010 0.11312 0.000001000.00000 168 D80 -0.09850 0.12670 0.000001000.00000 169 D81 0.00206 -0.04557 0.000001000.00000 170 D82 -0.16108 0.12739 0.000001000.00000 171 D83 0.06445 0.01764 0.000001000.00000 172 D84 0.06605 0.03122 0.000001000.00000 173 D85 0.16661 -0.14105 0.000001000.00000 174 D86 0.00348 0.03191 0.000001000.00000 175 D87 0.00963 0.01304 0.000001000.00000 176 D88 0.00776 0.00192 0.000001000.00000 177 D89 0.15976 -0.13379 0.000001000.00000 178 D90 0.16306 -0.10901 0.000001000.00000 179 D91 0.16118 -0.12012 0.000001000.00000 180 D92 -0.00120 -0.03883 0.000001000.00000 181 D93 0.00210 -0.01405 0.000001000.00000 182 D94 0.00022 -0.02517 0.000001000.00000 183 D95 -0.06546 0.00811 0.000001000.00000 184 D96 -0.06912 0.01307 0.000001000.00000 185 D97 -0.06574 0.02308 0.000001000.00000 186 D98 -0.06940 0.02804 0.000001000.00000 187 D99 -0.00432 -0.04483 0.000001000.00000 188 D100 -0.00798 -0.03987 0.000001000.00000 189 D101 -0.16766 0.12919 0.000001000.00000 190 D102 -0.17132 0.13415 0.000001000.00000 191 D103 -0.01832 0.00468 0.000001000.00000 192 D104 0.00900 0.03133 0.000001000.00000 193 D105 -0.02123 0.00861 0.000001000.00000 194 D106 0.00610 0.03526 0.000001000.00000 195 D107 -0.00689 -0.01121 0.000001000.00000 196 D108 -0.00542 -0.00236 0.000001000.00000 RFO step: Lambda0=1.026420973D-04 Lambda=-1.20951946D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00654689 RMS(Int)= 0.00003974 Iteration 2 RMS(Cart)= 0.00004289 RMS(Int)= 0.00001815 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07771 -0.00003 0.00000 0.00007 0.00007 2.07778 R2 2.64119 0.00092 0.00000 -0.00160 -0.00158 2.63961 R3 2.63349 -0.00225 0.00000 0.00108 0.00110 2.63458 R4 2.07787 -0.00002 0.00000 -0.00008 -0.00008 2.07779 R5 2.63440 -0.00183 0.00000 0.00004 0.00005 2.63445 R6 2.08254 -0.00023 0.00000 0.00106 0.00107 2.08361 R7 2.81499 -0.00012 0.00000 0.00080 0.00079 2.81578 R8 4.10323 0.00079 0.00000 -0.00179 -0.00179 4.10143 R9 4.83006 0.00051 0.00000 0.01169 0.01168 4.84174 R10 4.72368 0.00014 0.00000 0.02192 0.02192 4.74560 R11 2.12488 0.00002 0.00000 -0.00085 -0.00085 2.12403 R12 2.12833 -0.00001 0.00000 -0.00013 -0.00013 2.12820 R13 2.87602 -0.00028 0.00000 0.00025 0.00027 2.87629 R14 5.20062 0.00053 0.00000 0.00321 0.00322 5.20383 R15 6.28446 -0.00016 0.00000 -0.00040 -0.00042 6.28404 R16 2.12807 0.00002 0.00000 0.00014 0.00014 2.12821 R17 2.12479 -0.00026 0.00000 0.00005 0.00006 2.12484 R18 2.81499 -0.00021 0.00000 0.00046 0.00048 2.81547 R19 2.08289 -0.00015 0.00000 0.00011 0.00011 2.08300 R20 4.13779 0.00079 0.00000 -0.04601 -0.04602 4.09177 R21 2.06499 -0.00050 0.00000 -0.00054 -0.00054 2.06445 R22 2.66297 -0.00176 0.00000 0.00070 0.00067 2.66364 R23 2.81369 -0.00064 0.00000 -0.00305 -0.00306 2.81063 R24 2.06468 -0.00011 0.00000 -0.00045 -0.00045 2.06423 R25 2.81395 -0.00029 0.00000 -0.00166 -0.00167 2.81228 R26 2.30629 -0.00009 0.00000 0.00018 0.00018 2.30647 R27 2.66341 -0.00034 0.00000 0.00133 0.00134 2.66475 R28 2.66483 -0.00063 0.00000 -0.00083 -0.00084 2.66400 R29 2.30624 0.00005 0.00000 0.00021 0.00021 2.30645 A1 2.10087 -0.00019 0.00000 0.00018 0.00018 2.10105 A2 2.10805 -0.00015 0.00000 -0.00030 -0.00030 2.10775 A3 2.06177 0.00034 0.00000 -0.00032 -0.00032 2.06146 A4 2.10025 0.00010 0.00000 0.00099 0.00099 2.10124 A5 2.06339 -0.00030 0.00000 -0.00219 -0.00220 2.06119 A6 2.10712 0.00018 0.00000 0.00098 0.00099 2.10811 A7 2.10480 -0.00009 0.00000 -0.00082 -0.00080 2.10400 A8 2.08727 0.00017 0.00000 0.00030 0.00027 2.08754 A9 1.61790 -0.00007 0.00000 -0.00188 -0.00188 1.61603 A10 2.02207 -0.00001 0.00000 -0.00040 -0.00039 2.02168 A11 1.69729 -0.00004 0.00000 0.00726 0.00726 1.70455 A12 1.74747 -0.00008 0.00000 -0.00302 -0.00301 1.74446 A13 1.00234 0.00014 0.00000 -0.00592 -0.00591 0.99642 A14 1.27987 0.00005 0.00000 -0.00788 -0.00787 1.27199 A15 1.92454 -0.00003 0.00000 0.00000 0.00002 1.92456 A16 1.86888 0.00005 0.00000 0.00532 0.00533 1.87421 A17 1.98284 -0.00006 0.00000 -0.00156 -0.00159 1.98125 A18 1.85392 0.00010 0.00000 -0.00055 -0.00056 1.85336 A19 1.91972 0.00007 0.00000 0.00130 0.00131 1.92103 A20 1.90878 -0.00012 0.00000 -0.00442 -0.00444 1.90433 A21 2.35196 0.00010 0.00000 0.00547 0.00544 2.35739 A22 4.06398 -0.00011 0.00000 0.00256 0.00253 4.06651 A23 1.53818 0.00015 0.00000 0.00153 0.00153 1.53971 A24 1.90418 0.00011 0.00000 0.00037 0.00036 1.90454 A25 1.91980 0.00003 0.00000 0.00070 0.00073 1.92053 A26 1.98195 -0.00013 0.00000 -0.00125 -0.00129 1.98066 A27 1.85583 -0.00016 0.00000 -0.00027 -0.00027 1.85556 A28 1.87323 0.00013 0.00000 -0.00112 -0.00111 1.87212 A29 1.92390 0.00002 0.00000 0.00157 0.00158 1.92548 A30 2.09420 0.00003 0.00000 -0.00577 -0.00590 2.08830 A31 2.10580 -0.00011 0.00000 -0.00099 -0.00099 2.10481 A32 1.61108 -0.00010 0.00000 0.00970 0.00974 1.62082 A33 2.01984 0.00010 0.00000 0.00157 0.00158 2.02142 A34 1.73160 0.00010 0.00000 0.01269 0.01274 1.74433 A35 1.70534 -0.00007 0.00000 -0.00890 -0.00892 1.69642 A36 1.56836 -0.00017 0.00000 0.00062 0.00062 1.56898 A37 1.87575 -0.00005 0.00000 -0.00210 -0.00213 1.87362 A38 1.72597 0.00010 0.00000 0.00487 0.00488 1.73085 A39 2.20151 -0.00009 0.00000 -0.00351 -0.00351 2.19800 A40 2.10121 0.00004 0.00000 0.00168 0.00166 2.10287 A41 1.86789 0.00012 0.00000 0.00042 0.00043 1.86832 A42 1.87352 0.00015 0.00000 0.00388 0.00388 1.87740 A43 1.56532 -0.00025 0.00000 0.00297 0.00298 1.56830 A44 1.73196 -0.00004 0.00000 -0.00052 -0.00052 1.73144 A45 2.31544 0.00005 0.00000 0.00253 0.00252 2.31796 A46 1.55835 0.00000 0.00000 -0.00089 -0.00089 1.55747 A47 2.20272 -0.00002 0.00000 -0.00538 -0.00539 2.19734 A48 1.86785 0.00000 0.00000 -0.00059 -0.00060 1.86726 A49 2.10000 0.00010 0.00000 0.00284 0.00283 2.10282 A50 2.35374 -0.00006 0.00000 0.00060 0.00060 2.35434 A51 1.90215 0.00016 0.00000 0.00034 0.00034 1.90249 A52 2.02728 -0.00010 0.00000 -0.00094 -0.00093 2.02635 A53 1.07526 -0.00011 0.00000 -0.00367 -0.00366 1.07160 A54 1.88477 -0.00059 0.00000 -0.00100 -0.00100 1.88376 A55 1.40653 -0.00006 0.00000 -0.00130 -0.00131 1.40523 A56 2.20101 -0.00005 0.00000 0.00314 0.00313 2.20413 A57 1.90190 0.00031 0.00000 0.00091 0.00090 1.90280 A58 2.35181 0.00031 0.00000 0.00213 0.00212 2.35393 A59 2.02945 -0.00062 0.00000 -0.00301 -0.00300 2.02646 D1 -0.00107 0.00004 0.00000 0.00087 0.00088 -0.00019 D2 2.97306 -0.00009 0.00000 -0.00054 -0.00052 2.97254 D3 -2.97486 0.00008 0.00000 0.00381 0.00381 -2.97105 D4 -0.00073 -0.00005 0.00000 0.00239 0.00241 0.00168 D5 2.72305 0.00003 0.00000 -0.01325 -0.01322 2.70983 D6 -0.02781 -0.00006 0.00000 0.00175 0.00174 -0.02606 D7 -1.77953 0.00010 0.00000 0.00641 0.00641 -1.77312 D8 -0.58707 -0.00001 0.00000 -0.01615 -0.01612 -0.60319 D9 2.94526 -0.00010 0.00000 -0.00115 -0.00115 2.94411 D10 1.19353 0.00006 0.00000 0.00351 0.00352 1.19705 D11 -2.95105 0.00019 0.00000 0.00233 0.00232 -2.94873 D12 0.59721 -0.00002 0.00000 0.00500 0.00499 0.60220 D13 -1.20476 0.00008 0.00000 0.00957 0.00956 -1.19519 D14 0.02239 0.00005 0.00000 0.00092 0.00092 0.02330 D15 -2.71254 -0.00016 0.00000 0.00358 0.00358 -2.70895 D16 1.76868 -0.00006 0.00000 0.00815 0.00816 1.77684 D17 1.70151 -0.00013 0.00000 0.00206 0.00207 1.70359 D18 1.33057 -0.00011 0.00000 0.00130 0.00130 1.33188 D19 -1.83228 0.00012 0.00000 -0.00034 -0.00035 -1.83263 D20 -2.20322 0.00014 0.00000 -0.00111 -0.00112 -2.20434 D21 -2.74584 0.00014 0.00000 0.00210 0.00210 -2.74375 D22 1.52759 0.00001 0.00000 -0.00019 -0.00021 1.52738 D23 -0.58170 0.00017 0.00000 0.00265 0.00266 -0.57904 D24 0.78377 -0.00004 0.00000 0.00474 0.00474 0.78852 D25 -1.22598 -0.00016 0.00000 0.00246 0.00244 -1.22354 D26 2.94792 -0.00001 0.00000 0.00530 0.00531 2.95323 D27 -1.01800 0.00006 0.00000 -0.00186 -0.00186 -1.01987 D28 -3.02775 -0.00007 0.00000 -0.00415 -0.00417 -3.03192 D29 1.14614 0.00009 0.00000 -0.00131 -0.00130 1.14484 D30 1.03683 0.00009 0.00000 0.00234 0.00232 1.03915 D31 -1.19907 0.00018 0.00000 0.00602 0.00600 -1.19307 D32 2.97745 0.00012 0.00000 0.00263 0.00261 2.98007 D33 -3.12912 -0.00001 0.00000 0.00214 0.00214 -3.12698 D34 0.91817 0.00007 0.00000 0.00582 0.00582 0.92398 D35 -1.18850 0.00001 0.00000 0.00243 0.00243 -1.18607 D36 -1.06985 -0.00006 0.00000 0.00296 0.00297 -1.06689 D37 2.97744 0.00003 0.00000 0.00664 0.00664 2.98408 D38 0.87077 -0.00003 0.00000 0.00325 0.00326 0.87403 D39 0.01619 -0.00002 0.00000 0.00279 0.00280 0.01899 D40 1.98396 0.00000 0.00000 0.00201 0.00201 1.98597 D41 1.43614 -0.00025 0.00000 0.00164 0.00163 1.43777 D42 -2.82788 -0.00015 0.00000 0.00760 0.00762 -2.82027 D43 -0.76403 -0.00020 0.00000 0.00271 0.00272 -0.76131 D44 2.10793 -0.00009 0.00000 -0.01797 -0.01798 2.08995 D45 -2.14586 -0.00020 0.00000 -0.01768 -0.01769 -2.16354 D46 0.01947 -0.00024 0.00000 -0.01599 -0.01600 0.00347 D47 -2.00850 -0.00011 0.00000 -0.01811 -0.01811 -2.02661 D48 0.02090 -0.00022 0.00000 -0.01782 -0.01782 0.00308 D49 2.18623 -0.00027 0.00000 -0.01613 -0.01613 2.17010 D50 0.02120 -0.00003 0.00000 -0.02060 -0.02061 0.00059 D51 2.05060 -0.00014 0.00000 -0.02031 -0.02032 2.03028 D52 -2.06726 -0.00018 0.00000 -0.01862 -0.01863 -2.08588 D53 -0.54189 0.00011 0.00000 0.00165 0.00165 -0.54024 D54 1.88371 0.00026 0.00000 0.01470 0.01465 1.89836 D55 -2.52899 0.00018 0.00000 0.00354 0.00357 -2.52543 D56 -0.71673 -0.00011 0.00000 0.00299 0.00301 -0.71373 D57 1.72103 0.00023 0.00000 0.00660 0.00661 1.72764 D58 0.55169 0.00009 0.00000 0.02267 0.02264 0.57433 D59 -2.96214 0.00013 0.00000 0.00792 0.00791 -2.95424 D60 -1.16029 0.00013 0.00000 0.00495 0.00495 -1.15534 D61 -1.55430 -0.00006 0.00000 0.02376 0.02374 -1.53055 D62 1.21506 -0.00002 0.00000 0.00902 0.00901 1.22407 D63 3.01691 -0.00002 0.00000 0.00604 0.00605 3.02297 D64 2.71479 0.00005 0.00000 0.02389 0.02386 2.73866 D65 -0.79904 0.00009 0.00000 0.00914 0.00913 -0.78991 D66 1.00282 0.00009 0.00000 0.00616 0.00617 1.00899 D67 1.19971 -0.00009 0.00000 -0.00087 -0.00091 1.19880 D68 -1.03662 0.00009 0.00000 0.00318 0.00313 -1.03349 D69 -2.97555 -0.00007 0.00000 0.00139 0.00134 -2.97421 D70 -2.97363 -0.00006 0.00000 -0.00287 -0.00284 -2.97647 D71 1.07321 0.00012 0.00000 0.00117 0.00120 1.07442 D72 -0.86571 -0.00004 0.00000 -0.00062 -0.00059 -0.86630 D73 -0.91836 0.00005 0.00000 -0.00048 -0.00049 -0.91885 D74 3.12848 0.00023 0.00000 0.00356 0.00356 3.13204 D75 1.18956 0.00007 0.00000 0.00177 0.00176 1.19132 D76 -0.00049 -0.00002 0.00000 -0.00258 -0.00258 -0.00307 D77 1.79369 -0.00024 0.00000 0.00195 0.00193 1.79562 D78 -1.84616 -0.00004 0.00000 -0.00333 -0.00333 -1.84949 D79 -1.79996 0.00030 0.00000 0.00005 0.00006 -1.79991 D80 -1.80722 0.00031 0.00000 -0.00119 -0.00118 -1.80840 D81 -0.00579 0.00008 0.00000 0.00458 0.00457 -0.00122 D82 2.63755 0.00028 0.00000 -0.00070 -0.00069 2.63686 D83 1.83936 0.00013 0.00000 0.00222 0.00222 1.84158 D84 1.83211 0.00014 0.00000 0.00098 0.00098 1.83308 D85 -2.64965 -0.00009 0.00000 0.00675 0.00673 -2.64292 D86 -0.00630 0.00011 0.00000 0.00147 0.00147 -0.00484 D87 1.93941 -0.00008 0.00000 0.00030 0.00028 1.93968 D88 -1.19428 -0.00019 0.00000 -0.00476 -0.00479 -1.19907 D89 2.77972 -0.00026 0.00000 0.00407 0.00406 2.78378 D90 -2.68398 -0.00021 0.00000 0.00432 0.00431 -2.67966 D91 0.46552 -0.00032 0.00000 -0.00075 -0.00075 0.46477 D92 -0.82528 -0.00015 0.00000 0.00031 0.00030 -0.82499 D93 -0.00579 -0.00010 0.00000 0.00055 0.00055 -0.00524 D94 -3.13948 -0.00021 0.00000 -0.00451 -0.00451 3.13919 D95 1.21878 -0.00016 0.00000 -0.00839 -0.00838 1.21039 D96 -1.92866 -0.00023 0.00000 -0.00689 -0.00688 -1.93554 D97 0.81067 -0.00006 0.00000 -0.00674 -0.00674 0.80394 D98 -2.33676 -0.00013 0.00000 -0.00524 -0.00524 -2.34200 D99 -3.11930 -0.00001 0.00000 -0.00455 -0.00455 -3.12384 D100 0.01645 -0.00008 0.00000 -0.00305 -0.00305 0.01341 D101 -0.44079 0.00013 0.00000 -0.01219 -0.01220 -0.45299 D102 2.69496 0.00006 0.00000 -0.01069 -0.01070 2.68426 D103 1.60579 0.00015 0.00000 0.00130 0.00129 1.60709 D104 -0.02006 0.00003 0.00000 0.00339 0.00339 -0.01667 D105 -1.54041 0.00009 0.00000 0.00249 0.00248 -1.53793 D106 3.11692 -0.00003 0.00000 0.00458 0.00458 3.12150 D107 0.01612 0.00004 0.00000 -0.00248 -0.00248 0.01365 D108 -3.13173 0.00013 0.00000 0.00156 0.00154 -3.13019 Item Value Threshold Converged? Maximum Force 0.002251 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.036204 0.001800 NO RMS Displacement 0.006552 0.001200 NO Predicted change in Energy=-9.427922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.047217 1.570240 1.164173 2 6 0 0.822927 0.944015 1.408353 3 6 0 0.669833 -0.205423 2.187108 4 1 0 -0.322098 -0.494468 2.563234 5 6 0 1.755522 -1.072893 2.297833 6 1 0 1.630624 -2.072738 2.745530 7 6 0 3.139589 -0.521311 2.316687 8 1 0 3.876408 -1.307354 1.996402 9 1 0 3.388951 -0.274615 3.386864 10 6 0 3.306714 0.729117 1.465108 11 1 0 3.637651 1.581609 2.122422 12 1 0 4.126452 0.574998 0.711059 13 6 0 2.051810 1.156423 0.785125 14 1 0 2.164137 1.940793 0.018863 15 1 0 0.974814 0.036778 -1.074918 16 6 0 1.775170 -0.509335 -0.570282 17 6 0 1.617686 -1.668916 0.215447 18 1 0 0.673671 -2.176549 0.426067 19 6 0 2.883408 -2.443876 0.105368 20 8 0 3.284846 -3.506066 0.552910 21 8 0 3.782611 -1.739592 -0.721595 22 6 0 3.139488 -0.564205 -1.159984 23 8 0 3.786392 0.157098 -1.902213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099514 0.000000 3 C 2.171068 1.396820 0.000000 4 H 2.509173 2.171190 1.099519 0.000000 5 C 3.394290 2.393497 1.394090 2.172905 0.000000 6 H 4.311279 3.397236 2.172975 2.517398 1.102597 7 C 3.982286 2.887763 2.493246 3.470560 1.490048 8 H 4.936394 3.839037 3.395989 4.313876 2.154991 9 H 4.488997 3.461798 2.972845 3.807701 2.119275 10 C 3.470864 2.493712 2.889254 3.983881 2.519299 11 H 3.807443 2.973061 3.464912 4.492663 3.258767 12 H 4.314549 3.396421 3.838750 4.935981 3.294649 13 C 2.172749 1.394161 2.393751 3.394488 2.710336 14 H 2.517763 2.173268 3.397128 4.311111 3.800391 15 H 2.899928 2.648166 3.285192 3.898762 3.635426 16 C 3.264056 2.633247 2.986191 3.770633 2.923024 17 C 3.763525 2.980281 2.632050 3.264076 2.170385 18 H 3.886246 3.274917 2.643221 2.896280 2.427337 19 C 5.081609 4.173866 3.774152 4.485149 2.821103 20 O 6.102882 5.157136 4.516984 5.110888 3.362130 21 O 5.401730 4.527489 4.528092 5.402691 3.697367 22 C 4.484713 3.773266 4.175039 5.084269 3.759072 23 O 5.108449 4.512340 5.154311 6.102823 4.824697 6 7 8 9 10 6 H 0.000000 7 C 2.206311 0.000000 8 H 2.488081 1.123987 0.000000 9 H 2.595432 1.126197 1.799319 0.000000 10 C 3.507014 1.522066 2.180376 2.169651 0.000000 11 H 4.215527 2.169810 2.901550 2.259697 1.126199 12 H 4.168781 2.180329 2.293007 2.902703 1.124418 13 C 3.801061 2.518677 3.296444 3.256510 1.489882 14 H 4.881371 3.506202 4.170490 4.213268 2.205735 15 H 4.413158 4.062105 4.433841 5.082570 3.516933 16 C 3.668751 3.193176 3.411730 4.279998 2.832349 17 C 2.562139 2.836969 2.899026 3.890930 3.188264 18 H 2.511263 3.520655 3.671372 4.444819 4.056527 19 C 2.945787 2.941397 2.419450 3.966041 3.477925 20 O 3.098138 3.469982 2.695913 4.299350 4.332361 21 O 4.094263 3.335992 2.753750 4.379562 3.332067 22 C 4.450324 3.476936 3.325372 4.562885 2.931170 23 O 5.587577 4.321772 4.165564 5.321529 3.449080 11 12 13 14 15 11 H 0.000000 12 H 1.801149 0.000000 13 C 2.117554 2.155848 0.000000 14 H 2.593302 2.489018 1.102276 0.000000 15 H 4.438489 3.662270 2.423486 2.497223 0.000000 16 C 3.884783 2.888969 2.165273 2.549806 1.092459 17 C 4.275830 3.402160 2.914711 3.656126 2.233320 18 H 5.078045 4.424243 3.624485 4.397705 2.691181 19 C 4.565295 3.320485 3.757096 4.444114 3.345063 20 O 5.335942 4.169940 4.828364 5.586543 4.531867 21 O 4.374909 2.743730 3.694967 4.088150 3.341265 22 C 3.953084 2.402641 2.815502 2.935303 2.248161 23 O 4.271890 2.668234 3.351002 3.082826 2.933235 16 17 18 19 20 16 C 0.000000 17 C 1.409540 0.000000 18 H 2.232849 1.092344 0.000000 19 C 2.329623 1.488197 2.248832 0.000000 20 O 3.538514 2.503682 2.932906 1.220530 0.000000 21 O 2.359290 2.360072 3.342688 1.410124 2.234404 22 C 1.487320 2.329824 3.345962 2.280319 3.407298 23 O 2.502636 3.538658 4.533854 3.407467 4.438237 21 22 23 21 O 0.000000 22 C 1.409726 0.000000 23 O 2.234124 1.220519 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.914891 1.245556 -1.390607 2 6 0 -2.304167 0.693001 -0.662163 3 6 0 -2.303978 -0.703803 -0.655543 4 1 0 -2.914627 -1.263588 -1.378518 5 6 0 -1.365118 -1.356479 0.141979 6 1 0 -1.205056 -2.442992 0.044039 7 6 0 -0.959690 -0.755168 1.443630 8 1 0 0.049529 -1.141079 1.753303 9 1 0 -1.687250 -1.117886 2.222996 10 6 0 -0.956616 0.766869 1.434799 11 1 0 -1.682173 1.141769 2.210261 12 1 0 0.055675 1.151863 1.737058 13 6 0 -1.364235 1.353818 0.127478 14 1 0 -1.201200 2.438299 0.016431 15 1 0 -0.065005 1.341917 -1.918285 16 6 0 0.291206 0.702785 -1.107057 17 6 0 0.289771 -0.706748 -1.102916 18 1 0 -0.068865 -1.349250 -1.910250 19 6 0 1.421701 -1.140122 -0.239404 20 8 0 1.884441 -2.218061 0.097660 21 8 0 2.071298 0.001565 0.273455 22 6 0 1.418807 1.140195 -0.241431 23 8 0 1.872734 2.220159 0.101053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194284 0.8847922 0.6778916 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 470.8449257200 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001383 -0.000169 0.004979 Ang= -0.59 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) = -0.503995605063E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000012493 0.000033894 0.000051012 2 6 -0.000847186 -0.000248813 0.000360632 3 6 -0.000555864 0.000690483 -0.000136984 4 1 0.000013534 0.000019065 0.000004865 5 6 0.000601795 -0.000394253 -0.000018133 6 1 -0.000041313 0.000210564 -0.000179722 7 6 0.000108478 -0.000168784 0.000022589 8 1 -0.000054045 -0.000030305 -0.000180795 9 1 -0.000175726 -0.000035601 0.000048303 10 6 0.000083198 0.000049111 0.000163441 11 1 0.000092717 -0.000004586 -0.000054265 12 1 -0.000162604 0.000145101 0.000280950 13 6 0.000666632 -0.000015569 -0.000620033 14 1 -0.000083710 0.000294084 0.000218650 15 1 -0.000099207 0.000047782 -0.000127849 16 6 -0.000291288 0.001142907 0.000171133 17 6 0.000271655 -0.001115900 0.000720562 18 1 -0.000078984 -0.000160507 0.000107950 19 6 0.000023113 0.000091869 -0.000440925 20 8 0.000015353 0.000128381 0.000028113 21 8 0.000006008 -0.000199152 0.000085569 22 6 0.000448452 -0.000444783 -0.000178256 23 8 0.000046502 -0.000034986 -0.000326807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142907 RMS 0.000334289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845892 RMS 0.000145314 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03122 0.00177 0.00449 0.00588 0.00683 Eigenvalues --- 0.00832 0.01012 0.01116 0.01296 0.01510 Eigenvalues --- 0.01695 0.01813 0.02084 0.02150 0.02279 Eigenvalues --- 0.02482 0.02542 0.02819 0.03007 0.03021 Eigenvalues --- 0.03219 0.03350 0.03654 0.03772 0.04023 Eigenvalues --- 0.04176 0.04347 0.04915 0.06600 0.07347 Eigenvalues --- 0.08090 0.08507 0.08570 0.10655 0.10963 Eigenvalues --- 0.11179 0.12161 0.14038 0.14540 0.19111 Eigenvalues --- 0.22396 0.25526 0.27959 0.28828 0.30479 Eigenvalues --- 0.31061 0.31919 0.32847 0.33029 0.34169 Eigenvalues --- 0.34433 0.35210 0.36178 0.36535 0.37670 Eigenvalues --- 0.40671 0.42585 0.45779 0.48549 0.50069 Eigenvalues --- 0.63040 1.16764 1.180731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 R9 D61 D58 1 0.49038 0.38275 0.19786 -0.16291 -0.16009 D64 R14 D8 D85 D89 1 -0.15748 0.14558 0.14224 -0.14064 -0.13835 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00273 0.00022 -0.00020 -0.03122 2 R2 -0.02871 0.08460 0.00014 0.00177 3 R3 0.05074 -0.08373 -0.00001 0.00449 4 R4 -0.00274 0.00009 0.00012 0.00588 5 R5 0.05286 -0.08330 0.00001 0.00683 6 R6 0.01306 -0.01173 0.00003 0.00832 7 R7 0.01908 -0.01359 0.00000 0.01012 8 R8 -0.26693 0.38275 -0.00005 0.01116 9 R9 -0.07302 0.19786 -0.00006 0.01296 10 R10 0.07434 -0.00525 -0.00004 0.01510 11 R11 0.01043 0.00236 0.00001 0.01695 12 R12 -0.00297 0.00140 0.00009 0.01813 13 R13 0.00859 0.00207 -0.00008 0.02084 14 R14 0.25458 0.14558 -0.00018 0.02150 15 R15 0.21637 0.07610 0.00001 0.02279 16 R16 -0.00269 -0.00051 -0.00002 0.02482 17 R17 -0.00251 0.00178 0.00003 0.02542 18 R18 0.03230 -0.01099 0.00005 0.02819 19 R19 0.00695 -0.00170 -0.00003 0.03007 20 R20 -0.41752 0.49038 -0.00021 0.03021 21 R21 0.01231 -0.00425 0.00013 0.03219 22 R22 0.05839 -0.10615 -0.00005 0.03350 23 R23 0.00192 0.01705 0.00010 0.03654 24 R24 0.01126 -0.00673 0.00001 0.03772 25 R25 0.00797 0.00893 0.00006 0.04023 26 R26 0.00015 -0.00307 0.00001 0.04176 27 R27 -0.00345 0.00250 -0.00031 0.04347 28 R28 -0.00033 0.00470 0.00017 0.04915 29 R29 0.00015 -0.00504 -0.00007 0.06600 30 A1 0.02434 -0.03081 0.00008 0.07347 31 A2 -0.00682 0.01523 0.00008 0.08090 32 A3 -0.01273 0.01690 -0.00018 0.08507 33 A4 0.02293 -0.03397 0.00009 0.08570 34 A5 -0.01055 0.01348 0.00006 0.10655 35 A6 -0.00736 0.01772 0.00003 0.10963 36 A7 -0.00751 0.01291 0.00023 0.11179 37 A8 -0.03826 0.02532 -0.00011 0.12161 38 A9 0.02245 -0.01110 -0.00035 0.14038 39 A10 -0.01338 0.01330 -0.00013 0.14540 40 A11 0.09222 -0.08115 -0.00040 0.19111 41 A12 0.03534 -0.03861 0.00022 0.22396 42 A13 -0.09644 0.09793 0.00059 0.25526 43 A14 -0.08390 0.07896 0.00032 0.27959 44 A15 -0.00403 0.00433 -0.00026 0.28828 45 A16 -0.00535 -0.01125 -0.00057 0.30479 46 A17 -0.01819 0.01839 -0.00030 0.31061 47 A18 -0.00209 -0.00215 -0.00018 0.31919 48 A19 0.01085 -0.00712 -0.00004 0.32847 49 A20 0.01978 -0.00373 0.00037 0.33029 50 A21 -0.01901 -0.01062 0.00000 0.34169 51 A22 0.08377 -0.05745 -0.00003 0.34433 52 A23 -0.05131 0.03256 0.00060 0.35210 53 A24 0.00476 -0.00161 -0.00041 0.36178 54 A25 -0.00180 -0.00368 0.00001 0.36535 55 A26 -0.00620 0.01414 -0.00016 0.37670 56 A27 0.00640 -0.00023 -0.00037 0.40671 57 A28 0.00006 -0.00566 -0.00064 0.42585 58 A29 -0.00219 -0.00386 0.00040 0.45779 59 A30 -0.05181 0.04270 0.00054 0.48549 60 A31 -0.01647 -0.00398 0.00006 0.50069 61 A32 0.06366 -0.06550 0.00075 0.63040 62 A33 0.00967 0.01243 0.00029 1.16764 63 A34 0.08399 -0.08936 -0.00005 1.18073 64 A35 0.00060 0.02440 0.000001000.00000 65 A36 0.10323 -0.09220 0.000001000.00000 66 A37 -0.01360 0.02502 0.000001000.00000 67 A38 0.06332 -0.03052 0.000001000.00000 68 A39 -0.04697 0.02976 0.000001000.00000 69 A40 -0.02674 0.01362 0.000001000.00000 70 A41 -0.00572 0.00863 0.000001000.00000 71 A42 0.04239 -0.04517 0.000001000.00000 72 A43 0.07011 -0.09894 0.000001000.00000 73 A44 0.04289 -0.00964 0.000001000.00000 74 A45 0.04663 -0.06179 0.000001000.00000 75 A46 0.03108 0.00186 0.000001000.00000 76 A47 -0.05232 0.04838 0.000001000.00000 77 A48 -0.00814 0.02370 0.000001000.00000 78 A49 -0.01975 0.00912 0.000001000.00000 79 A50 -0.00103 0.00623 0.000001000.00000 80 A51 -0.00176 -0.01269 0.000001000.00000 81 A52 0.00278 0.00647 0.000001000.00000 82 A53 -0.03883 -0.00537 0.000001000.00000 83 A54 0.01725 -0.01125 0.000001000.00000 84 A55 -0.03683 -0.01429 0.000001000.00000 85 A56 0.02730 -0.00983 0.000001000.00000 86 A57 -0.00147 -0.00774 0.000001000.00000 87 A58 -0.00212 0.01020 0.000001000.00000 88 A59 0.00360 -0.00245 0.000001000.00000 89 D1 -0.00665 0.01675 0.000001000.00000 90 D2 0.02578 0.00030 0.000001000.00000 91 D3 -0.03727 0.00649 0.000001000.00000 92 D4 -0.00483 -0.00996 0.000001000.00000 93 D5 -0.15932 0.13664 0.000001000.00000 94 D6 0.00390 -0.01062 0.000001000.00000 95 D7 -0.03303 0.00133 0.000001000.00000 96 D8 -0.12541 0.14224 0.000001000.00000 97 D9 0.03782 -0.00502 0.000001000.00000 98 D10 0.00088 0.00693 0.000001000.00000 99 D11 -0.04124 0.04576 0.000001000.00000 100 D12 0.12696 -0.10108 0.000001000.00000 101 D13 0.07929 -0.05406 0.000001000.00000 102 D14 -0.00562 0.02402 0.000001000.00000 103 D15 0.16258 -0.12282 0.000001000.00000 104 D16 0.11492 -0.07580 0.000001000.00000 105 D17 0.08147 -0.06012 0.000001000.00000 106 D18 0.07118 -0.04373 0.000001000.00000 107 D19 -0.08635 0.08416 0.000001000.00000 108 D20 -0.09664 0.10055 0.000001000.00000 109 D21 -0.10076 0.06363 0.000001000.00000 110 D22 -0.09321 0.07018 0.000001000.00000 111 D23 -0.10303 0.07121 0.000001000.00000 112 D24 0.05807 -0.07626 0.000001000.00000 113 D25 0.06562 -0.06971 0.000001000.00000 114 D26 0.05580 -0.06868 0.000001000.00000 115 D27 -0.06313 0.03400 0.000001000.00000 116 D28 -0.05558 0.04055 0.000001000.00000 117 D29 -0.06540 0.04158 0.000001000.00000 118 D30 -0.01295 -0.01883 0.000001000.00000 119 D31 0.00508 -0.02043 0.000001000.00000 120 D32 0.00801 -0.01027 0.000001000.00000 121 D33 -0.00401 -0.01868 0.000001000.00000 122 D34 0.01403 -0.02028 0.000001000.00000 123 D35 0.01695 -0.01012 0.000001000.00000 124 D36 0.01564 -0.03622 0.000001000.00000 125 D37 0.03367 -0.03783 0.000001000.00000 126 D38 0.03660 -0.02767 0.000001000.00000 127 D39 -0.00465 -0.02509 0.000001000.00000 128 D40 0.03228 -0.01278 0.000001000.00000 129 D41 -0.02744 0.01783 0.000001000.00000 130 D42 -0.03693 0.00556 0.000001000.00000 131 D43 -0.00898 -0.00381 0.000001000.00000 132 D44 -0.02488 0.05438 0.000001000.00000 133 D45 -0.01543 0.05108 0.000001000.00000 134 D46 -0.02426 0.05356 0.000001000.00000 135 D47 -0.03518 0.06812 0.000001000.00000 136 D48 -0.02573 0.06482 0.000001000.00000 137 D49 -0.03456 0.06729 0.000001000.00000 138 D50 -0.02014 0.05936 0.000001000.00000 139 D51 -0.01069 0.05605 0.000001000.00000 140 D52 -0.01953 0.05853 0.000001000.00000 141 D53 -0.01539 -0.01512 0.000001000.00000 142 D54 -0.04302 -0.00594 0.000001000.00000 143 D55 -0.01344 -0.02505 0.000001000.00000 144 D56 0.07659 -0.06053 0.000001000.00000 145 D57 0.05570 -0.06588 0.000001000.00000 146 D58 0.13668 -0.16009 0.000001000.00000 147 D59 -0.02406 -0.02379 0.000001000.00000 148 D60 0.02460 -0.04015 0.000001000.00000 149 D61 0.13451 -0.16291 0.000001000.00000 150 D62 -0.02623 -0.02661 0.000001000.00000 151 D63 0.02243 -0.04297 0.000001000.00000 152 D64 0.12802 -0.15748 0.000001000.00000 153 D65 -0.03272 -0.02117 0.000001000.00000 154 D66 0.01594 -0.03753 0.000001000.00000 155 D67 -0.01039 -0.01929 0.000001000.00000 156 D68 0.00265 -0.02094 0.000001000.00000 157 D69 -0.01230 -0.02556 0.000001000.00000 158 D70 -0.03512 -0.00523 0.000001000.00000 159 D71 -0.02207 -0.00688 0.000001000.00000 160 D72 -0.03702 -0.01150 0.000001000.00000 161 D73 -0.00508 -0.00686 0.000001000.00000 162 D74 0.00796 -0.00852 0.000001000.00000 163 D75 -0.00699 -0.01314 0.000001000.00000 164 D76 0.00214 0.02449 0.000001000.00000 165 D77 0.10415 -0.12006 0.000001000.00000 166 D78 -0.05999 0.04387 0.000001000.00000 167 D79 -0.10094 0.11199 0.000001000.00000 168 D80 -0.09905 0.12363 0.000001000.00000 169 D81 0.00108 -0.03256 0.000001000.00000 170 D82 -0.16307 0.13137 0.000001000.00000 171 D83 0.06542 0.00391 0.000001000.00000 172 D84 0.06730 0.01556 0.000001000.00000 173 D85 0.16743 -0.14064 0.000001000.00000 174 D86 0.00329 0.02329 0.000001000.00000 175 D87 0.01052 0.01657 0.000001000.00000 176 D88 0.00931 0.01159 0.000001000.00000 177 D89 0.16093 -0.13835 0.000001000.00000 178 D90 0.16497 -0.10782 0.000001000.00000 179 D91 0.16376 -0.11280 0.000001000.00000 180 D92 -0.00194 -0.03170 0.000001000.00000 181 D93 0.00210 -0.00117 0.000001000.00000 182 D94 0.00089 -0.00615 0.000001000.00000 183 D95 -0.06405 0.00410 0.000001000.00000 184 D96 -0.06817 0.00766 0.000001000.00000 185 D97 -0.06476 0.01766 0.000001000.00000 186 D98 -0.06889 0.02122 0.000001000.00000 187 D99 -0.00353 -0.04176 0.000001000.00000 188 D100 -0.00766 -0.03820 0.000001000.00000 189 D101 -0.16853 0.12478 0.000001000.00000 190 D102 -0.17265 0.12833 0.000001000.00000 191 D103 -0.01998 0.00999 0.000001000.00000 192 D104 0.00872 0.03770 0.000001000.00000 193 D105 -0.02324 0.01281 0.000001000.00000 194 D106 0.00546 0.04052 0.000001000.00000 195 D107 -0.00672 -0.02295 0.000001000.00000 196 D108 -0.00577 -0.01900 0.000001000.00000 RFO step: Lambda0=1.322472906D-06 Lambda=-3.33955193D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00545899 RMS(Int)= 0.00002789 Iteration 2 RMS(Cart)= 0.00002183 RMS(Int)= 0.00001476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07778 0.00000 0.00000 -0.00016 -0.00016 2.07762 R2 2.63961 -0.00019 0.00000 0.00025 0.00023 2.63984 R3 2.63458 0.00080 0.00000 0.00243 0.00243 2.63701 R4 2.07779 -0.00002 0.00000 -0.00015 -0.00015 2.07764 R5 2.63445 0.00085 0.00000 0.00148 0.00147 2.63592 R6 2.08361 -0.00008 0.00000 -0.00080 -0.00080 2.08281 R7 2.81578 -0.00017 0.00000 -0.00151 -0.00150 2.81428 R8 4.10143 -0.00004 0.00000 0.01791 0.01790 4.11933 R9 4.84174 -0.00016 0.00000 0.01383 0.01384 4.85558 R10 4.74560 -0.00013 0.00000 -0.00196 -0.00196 4.74364 R11 2.12403 0.00016 0.00000 -0.00010 -0.00009 2.12394 R12 2.12820 0.00000 0.00000 -0.00008 -0.00008 2.12812 R13 2.87629 0.00005 0.00000 0.00016 0.00017 2.87646 R14 5.20383 0.00011 0.00000 0.02005 0.02007 5.22390 R15 6.28404 0.00009 0.00000 0.01397 0.01397 6.29801 R16 2.12821 -0.00001 0.00000 0.00006 0.00006 2.12827 R17 2.12484 -0.00033 0.00000 -0.00051 -0.00051 2.12433 R18 2.81547 0.00018 0.00000 0.00091 0.00091 2.81638 R19 2.08300 0.00005 0.00000 0.00034 0.00034 2.08334 R20 4.09177 0.00023 0.00000 -0.01409 -0.01410 4.07767 R21 2.06445 0.00016 0.00000 0.00056 0.00056 2.06501 R22 2.66364 0.00083 0.00000 0.00257 0.00257 2.66622 R23 2.81063 0.00059 0.00000 0.00352 0.00354 2.81416 R24 2.06423 0.00018 0.00000 0.00029 0.00030 2.06453 R25 2.81228 -0.00004 0.00000 -0.00095 -0.00098 2.81130 R26 2.30647 -0.00010 0.00000 0.00005 0.00005 2.30652 R27 2.66475 -0.00015 0.00000 -0.00006 -0.00007 2.66468 R28 2.66400 0.00002 0.00000 -0.00131 -0.00130 2.66270 R29 2.30645 0.00020 0.00000 -0.00009 -0.00009 2.30636 A1 2.10105 0.00005 0.00000 0.00085 0.00085 2.10190 A2 2.10775 0.00006 0.00000 -0.00005 -0.00006 2.10769 A3 2.06146 -0.00010 0.00000 -0.00069 -0.00068 2.06077 A4 2.10124 -0.00001 0.00000 0.00048 0.00048 2.10172 A5 2.06119 0.00002 0.00000 0.00043 0.00043 2.06161 A6 2.10811 0.00000 0.00000 -0.00045 -0.00045 2.10766 A7 2.10400 0.00001 0.00000 -0.00077 -0.00080 2.10320 A8 2.08754 0.00000 0.00000 0.00174 0.00174 2.08928 A9 1.61603 0.00007 0.00000 0.00127 0.00128 1.61730 A10 2.02168 -0.00003 0.00000 0.00130 0.00132 2.02300 A11 1.70455 -0.00005 0.00000 -0.00111 -0.00110 1.70345 A12 1.74446 0.00002 0.00000 -0.00607 -0.00608 1.73837 A13 0.99642 0.00005 0.00000 0.00256 0.00255 0.99898 A14 1.27199 0.00008 0.00000 0.00358 0.00357 1.27557 A15 1.92456 -0.00012 0.00000 -0.00113 -0.00112 1.92344 A16 1.87421 -0.00007 0.00000 0.00073 0.00076 1.87498 A17 1.98125 0.00010 0.00000 -0.00027 -0.00029 1.98096 A18 1.85336 0.00012 0.00000 0.00203 0.00203 1.85540 A19 1.92103 0.00008 0.00000 0.00003 0.00002 1.92106 A20 1.90433 -0.00011 0.00000 -0.00122 -0.00124 1.90309 A21 2.35739 0.00012 0.00000 -0.00089 -0.00090 2.35650 A22 4.06651 -0.00013 0.00000 -0.00451 -0.00450 4.06201 A23 1.53971 0.00017 0.00000 0.00251 0.00251 1.54221 A24 1.90454 0.00000 0.00000 -0.00004 -0.00004 1.90451 A25 1.92053 0.00000 0.00000 -0.00099 -0.00099 1.91953 A26 1.98066 0.00003 0.00000 0.00089 0.00089 1.98155 A27 1.85556 -0.00006 0.00000 -0.00012 -0.00012 1.85545 A28 1.87212 0.00004 0.00000 -0.00107 -0.00107 1.87106 A29 1.92548 -0.00002 0.00000 0.00125 0.00125 1.92673 A30 2.08830 -0.00002 0.00000 -0.00246 -0.00248 2.08582 A31 2.10481 -0.00005 0.00000 -0.00160 -0.00165 2.10316 A32 1.62082 0.00001 0.00000 0.00254 0.00255 1.62337 A33 2.02142 0.00003 0.00000 -0.00118 -0.00122 2.02021 A34 1.74433 -0.00005 0.00000 0.00337 0.00335 1.74769 A35 1.69642 0.00015 0.00000 0.00749 0.00750 1.70393 A36 1.56898 -0.00006 0.00000 0.00246 0.00246 1.57144 A37 1.87362 -0.00001 0.00000 0.00539 0.00537 1.87899 A38 1.73085 0.00029 0.00000 0.00169 0.00170 1.73256 A39 2.19800 0.00010 0.00000 -0.00124 -0.00125 2.19675 A40 2.10287 0.00009 0.00000 -0.00238 -0.00239 2.10048 A41 1.86832 -0.00027 0.00000 -0.00127 -0.00130 1.86702 A42 1.87740 -0.00012 0.00000 -0.00596 -0.00596 1.87143 A43 1.56830 0.00000 0.00000 -0.00576 -0.00576 1.56255 A44 1.73144 0.00015 0.00000 0.00685 0.00685 1.73830 A45 2.31796 -0.00012 0.00000 -0.00735 -0.00737 2.31059 A46 1.55747 0.00014 0.00000 0.01001 0.01002 1.56749 A47 2.19734 0.00007 0.00000 0.00225 0.00221 2.19955 A48 1.86726 -0.00008 0.00000 -0.00032 -0.00031 1.86695 A49 2.10282 0.00000 0.00000 0.00110 0.00111 2.10393 A50 2.35434 -0.00010 0.00000 -0.00023 -0.00023 2.35411 A51 1.90249 0.00023 0.00000 0.00135 0.00135 1.90384 A52 2.02635 -0.00014 0.00000 -0.00111 -0.00111 2.02524 A53 1.07160 -0.00007 0.00000 -0.00862 -0.00861 1.06299 A54 1.88376 0.00010 0.00000 0.00007 0.00005 1.88381 A55 1.40523 -0.00009 0.00000 -0.00802 -0.00803 1.39720 A56 2.20413 0.00012 0.00000 0.01018 0.01018 2.21432 A57 1.90280 0.00003 0.00000 0.00025 0.00026 1.90306 A58 2.35393 -0.00003 0.00000 -0.00108 -0.00107 2.35285 A59 2.02646 0.00000 0.00000 0.00084 0.00082 2.02727 D1 -0.00019 0.00001 0.00000 0.00180 0.00179 0.00160 D2 2.97254 0.00006 0.00000 0.00479 0.00479 2.97732 D3 -2.97105 -0.00009 0.00000 0.00111 0.00112 -2.96993 D4 0.00168 -0.00004 0.00000 0.00411 0.00411 0.00579 D5 2.70983 -0.00003 0.00000 -0.00546 -0.00545 2.70438 D6 -0.02606 0.00008 0.00000 0.00960 0.00959 -0.01647 D7 -1.77312 -0.00009 0.00000 -0.00048 -0.00049 -1.77361 D8 -0.60319 0.00007 0.00000 -0.00469 -0.00468 -0.60787 D9 2.94411 0.00018 0.00000 0.01037 0.01036 2.95447 D10 1.19705 0.00001 0.00000 0.00030 0.00028 1.19733 D11 -2.94873 -0.00010 0.00000 0.00243 0.00244 -2.94630 D12 0.60220 -0.00003 0.00000 -0.00421 -0.00422 0.59798 D13 -1.19519 -0.00010 0.00000 0.00179 0.00180 -1.19339 D14 0.02330 -0.00004 0.00000 0.00553 0.00553 0.02884 D15 -2.70895 0.00003 0.00000 -0.00111 -0.00112 -2.71007 D16 1.77684 -0.00005 0.00000 0.00489 0.00490 1.78174 D17 1.70359 0.00006 0.00000 0.00066 0.00066 1.70425 D18 1.33188 0.00003 0.00000 0.00304 0.00306 1.33494 D19 -1.83263 0.00001 0.00000 0.00718 0.00719 -1.82543 D20 -2.20434 -0.00002 0.00000 0.00956 0.00959 -2.19474 D21 -2.74375 0.00000 0.00000 0.00722 0.00723 -2.73652 D22 1.52738 -0.00004 0.00000 0.00499 0.00497 1.53236 D23 -0.57904 0.00009 0.00000 0.00618 0.00618 -0.57286 D24 0.78852 0.00005 0.00000 0.00136 0.00136 0.78987 D25 -1.22354 0.00001 0.00000 -0.00087 -0.00090 -1.22443 D26 2.95323 0.00014 0.00000 0.00032 0.00031 2.95354 D27 -1.01987 0.00010 0.00000 0.00553 0.00552 -1.01435 D28 -3.03192 0.00006 0.00000 0.00330 0.00327 -3.02865 D29 1.14484 0.00019 0.00000 0.00449 0.00447 1.14932 D30 1.03915 0.00002 0.00000 -0.00796 -0.00794 1.03121 D31 -1.19307 -0.00003 0.00000 -0.00663 -0.00665 -1.19971 D32 2.98007 -0.00004 0.00000 -0.00732 -0.00732 2.97275 D33 -3.12698 0.00004 0.00000 -0.00866 -0.00866 -3.13565 D34 0.92398 -0.00001 0.00000 -0.00733 -0.00737 0.91661 D35 -1.18607 -0.00002 0.00000 -0.00802 -0.00804 -1.19411 D36 -1.06689 0.00000 0.00000 -0.00909 -0.00907 -1.07595 D37 2.98408 -0.00005 0.00000 -0.00777 -0.00777 2.97631 D38 0.87403 -0.00007 0.00000 -0.00845 -0.00844 0.86559 D39 0.01899 0.00005 0.00000 -0.01135 -0.01130 0.00769 D40 1.98597 0.00004 0.00000 -0.00454 -0.00456 1.98141 D41 1.43777 0.00008 0.00000 0.00298 0.00296 1.44073 D42 -2.82027 0.00000 0.00000 0.00440 0.00442 -2.81585 D43 -0.76131 -0.00002 0.00000 0.00412 0.00412 -0.75720 D44 2.08995 -0.00001 0.00000 -0.00820 -0.00820 2.08175 D45 -2.16354 -0.00008 0.00000 -0.00893 -0.00893 -2.17247 D46 0.00347 -0.00008 0.00000 -0.00739 -0.00740 -0.00392 D47 -2.02661 -0.00003 0.00000 -0.00987 -0.00987 -2.03648 D48 0.00308 -0.00010 0.00000 -0.01059 -0.01059 -0.00751 D49 2.17010 -0.00011 0.00000 -0.00906 -0.00906 2.16104 D50 0.00059 0.00010 0.00000 -0.00811 -0.00812 -0.00752 D51 2.03028 0.00003 0.00000 -0.00884 -0.00884 2.02144 D52 -2.08588 0.00002 0.00000 -0.00730 -0.00731 -2.09320 D53 -0.54024 0.00011 0.00000 -0.00712 -0.00716 -0.54740 D54 1.89836 -0.00012 0.00000 0.00655 0.00650 1.90487 D55 -2.52543 0.00001 0.00000 -0.00593 -0.00593 -2.53136 D56 -0.71373 0.00020 0.00000 -0.00379 -0.00378 -0.71751 D57 1.72764 0.00016 0.00000 -0.00661 -0.00663 1.72100 D58 0.57433 0.00005 0.00000 0.00688 0.00688 0.58121 D59 -2.95424 -0.00007 0.00000 -0.00756 -0.00755 -2.96179 D60 -1.15534 0.00008 0.00000 0.00251 0.00252 -1.15282 D61 -1.53055 0.00000 0.00000 0.00712 0.00711 -1.52344 D62 1.22407 -0.00012 0.00000 -0.00732 -0.00732 1.21675 D63 3.02297 0.00003 0.00000 0.00275 0.00275 3.02572 D64 2.73866 0.00006 0.00000 0.00720 0.00719 2.74585 D65 -0.78991 -0.00006 0.00000 -0.00724 -0.00724 -0.79714 D66 1.00899 0.00009 0.00000 0.00283 0.00283 1.01182 D67 1.19880 0.00002 0.00000 -0.00593 -0.00594 1.19286 D68 -1.03349 -0.00006 0.00000 -0.00686 -0.00688 -1.04038 D69 -2.97421 0.00012 0.00000 -0.00774 -0.00774 -2.98195 D70 -2.97647 -0.00001 0.00000 -0.00732 -0.00733 -2.98380 D71 1.07442 -0.00009 0.00000 -0.00825 -0.00828 1.06614 D72 -0.86630 0.00010 0.00000 -0.00913 -0.00913 -0.87543 D73 -0.91885 0.00005 0.00000 -0.00577 -0.00577 -0.92462 D74 3.13204 -0.00003 0.00000 -0.00670 -0.00672 3.12532 D75 1.19132 0.00015 0.00000 -0.00758 -0.00757 1.18375 D76 -0.00307 -0.00002 0.00000 0.00850 0.00849 0.00542 D77 1.79562 -0.00008 0.00000 -0.00292 -0.00293 1.79268 D78 -1.84949 -0.00010 0.00000 0.00334 0.00334 -1.84615 D79 -1.79991 0.00002 0.00000 0.00145 0.00145 -1.79845 D80 -1.80840 0.00000 0.00000 0.00656 0.00652 -1.80188 D81 -0.00122 -0.00004 0.00000 -0.00997 -0.00997 -0.01119 D82 2.63686 -0.00006 0.00000 -0.00371 -0.00370 2.63317 D83 1.84158 0.00019 0.00000 0.01207 0.01206 1.85364 D84 1.83308 0.00017 0.00000 0.01718 0.01713 1.85021 D85 -2.64292 0.00012 0.00000 0.00065 0.00063 -2.64229 D86 -0.00484 0.00011 0.00000 0.00691 0.00691 0.00207 D87 1.93968 -0.00009 0.00000 0.00145 0.00143 1.94111 D88 -1.19907 -0.00010 0.00000 -0.00222 -0.00223 -1.20130 D89 2.78378 0.00008 0.00000 0.00680 0.00680 2.79058 D90 -2.67966 0.00003 0.00000 0.00486 0.00483 -2.67483 D91 0.46477 0.00001 0.00000 0.00119 0.00118 0.46595 D92 -0.82499 -0.00006 0.00000 -0.00276 -0.00273 -0.82772 D93 -0.00524 -0.00011 0.00000 -0.00470 -0.00470 -0.00994 D94 3.13919 -0.00013 0.00000 -0.00836 -0.00835 3.13084 D95 1.21039 0.00000 0.00000 -0.00685 -0.00685 1.20355 D96 -1.93554 0.00003 0.00000 -0.00310 -0.00309 -1.93864 D97 0.80394 0.00000 0.00000 -0.00686 -0.00687 0.79707 D98 -2.34200 0.00003 0.00000 -0.00311 -0.00311 -2.34511 D99 -3.12384 -0.00009 0.00000 -0.01072 -0.01073 -3.13457 D100 0.01341 -0.00006 0.00000 -0.00697 -0.00697 0.00643 D101 -0.45299 -0.00009 0.00000 -0.00444 -0.00445 -0.45744 D102 2.68426 -0.00006 0.00000 -0.00069 -0.00070 2.68356 D103 1.60709 -0.00009 0.00000 -0.00048 -0.00050 1.60659 D104 -0.01667 -0.00001 0.00000 0.00400 0.00400 -0.01267 D105 -1.53793 -0.00007 0.00000 0.00249 0.00247 -1.53547 D106 3.12150 0.00002 0.00000 0.00696 0.00696 3.12846 D107 0.01365 0.00007 0.00000 0.00030 0.00031 0.01396 D108 -3.13019 0.00008 0.00000 0.00319 0.00319 -3.12700 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.027195 0.001800 NO RMS Displacement 0.005462 0.001200 NO Predicted change in Energy=-1.614570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044204 1.575887 1.161612 2 6 0 0.823222 0.946322 1.406492 3 6 0 0.666763 -0.200730 2.188312 4 1 0 -0.325725 -0.486299 2.565389 5 6 0 1.751376 -1.070057 2.304681 6 1 0 1.622408 -2.068647 2.752981 7 6 0 3.136711 -0.523726 2.320334 8 1 0 3.868942 -1.313044 1.997754 9 1 0 3.389490 -0.275893 3.389400 10 6 0 3.306125 0.725692 1.467566 11 1 0 3.633077 1.579585 2.125115 12 1 0 4.129902 0.570724 0.718508 13 6 0 2.053738 1.152205 0.781422 14 1 0 2.169573 1.941069 0.020049 15 1 0 0.971721 0.034031 -1.071205 16 6 0 1.775114 -0.508926 -0.567343 17 6 0 1.622198 -1.673691 0.214056 18 1 0 0.680519 -2.184165 0.429031 19 6 0 2.890266 -2.443107 0.099245 20 8 0 3.299237 -3.501475 0.549092 21 8 0 3.783923 -1.737482 -0.732513 22 6 0 3.137583 -0.562888 -1.166056 23 8 0 3.777432 0.158347 -1.914366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099430 0.000000 3 C 2.171625 1.396943 0.000000 4 H 2.510469 2.171526 1.099441 0.000000 5 C 3.395841 2.394577 1.394868 2.173268 0.000000 6 H 4.311922 3.397317 2.172837 2.516791 1.102173 7 C 3.983620 2.889356 2.494473 3.471299 1.489253 8 H 4.935359 3.838064 3.395218 4.312882 2.153447 9 H 4.492481 3.465757 2.976828 3.811311 2.119134 10 C 3.470035 2.493434 2.888592 3.983023 2.518476 11 H 3.801413 2.968623 3.460135 4.487073 3.254788 12 H 4.316232 3.398312 3.840416 4.937700 3.296285 13 C 2.173801 1.395445 2.394466 3.395449 2.711123 14 H 2.517406 2.173570 3.398103 4.312468 3.802803 15 H 2.897394 2.644486 3.282158 3.896014 3.636410 16 C 3.262767 2.630564 2.986145 3.772008 2.926423 17 C 3.772865 2.987429 2.641999 3.276137 2.179857 18 H 3.898704 3.282642 2.651278 2.908489 2.430234 19 C 5.088423 4.179687 3.786346 4.500396 2.836597 20 O 6.110105 5.162236 4.529004 5.128070 3.374872 21 O 5.405616 4.532537 4.539770 5.415795 3.715004 22 C 4.485104 3.775179 4.181853 5.091567 3.771579 23 O 5.106462 4.514017 5.161120 6.108983 4.838826 6 7 8 9 10 6 H 0.000000 7 C 2.206145 0.000000 8 H 2.487613 1.123941 0.000000 9 H 2.596454 1.126153 1.800621 0.000000 10 C 3.506498 1.522156 2.180437 2.168771 0.000000 11 H 4.212671 2.169886 2.905022 2.258440 1.126233 12 H 4.170478 2.179471 2.291975 2.898040 1.124149 13 C 3.800917 2.519886 3.294219 3.259639 1.490363 14 H 4.883249 3.507403 4.169942 4.213745 2.205492 15 H 4.412374 4.062119 4.430238 5.083174 3.517556 16 C 3.671593 3.192623 3.407410 4.279758 2.830042 17 C 2.569462 2.837707 2.891281 3.893581 3.188094 18 H 2.510228 3.516669 3.658659 4.443401 4.054582 19 C 2.964793 2.945844 2.416440 3.971292 3.476568 20 O 3.117993 3.468530 2.685594 4.298822 4.325804 21 O 4.114668 3.348427 2.764369 4.391126 3.337045 22 C 4.463397 3.486610 3.332764 4.571434 2.936803 23 O 5.602478 4.336869 4.180675 5.335635 3.461427 11 12 13 14 15 11 H 0.000000 12 H 1.800883 0.000000 13 C 2.117186 2.156974 0.000000 14 H 2.589173 2.491702 1.102458 0.000000 15 H 4.437118 3.669499 2.419359 2.502494 0.000000 16 C 3.881139 2.892073 2.157812 2.550118 1.092758 17 C 4.275463 3.403006 2.914415 3.661112 2.234128 18 H 5.075442 4.423963 3.625089 4.404782 2.693678 19 C 4.564862 3.317131 3.753853 4.443722 3.344694 20 O 5.330335 4.159508 4.823068 5.583664 4.532383 21 O 4.380837 2.748268 3.692673 4.087079 3.340876 22 C 3.958221 2.412748 2.812283 2.934908 2.248614 23 O 4.284643 2.688181 3.350544 3.083061 2.932301 16 17 18 19 20 16 C 0.000000 17 C 1.410902 0.000000 18 H 2.235469 1.092501 0.000000 19 C 2.330013 1.487676 2.249176 0.000000 20 O 3.539029 2.503099 2.933838 1.220559 0.000000 21 O 2.360497 2.360745 3.343625 1.410089 2.233630 22 C 1.489191 2.331305 3.348134 2.279775 3.406341 23 O 2.503798 3.539996 4.535388 3.407236 4.437521 21 22 23 21 O 0.000000 22 C 1.409038 0.000000 23 O 2.234052 1.220473 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.908635 1.274553 -1.381216 2 6 0 -2.301377 0.710660 -0.658714 3 6 0 -2.313531 -0.686226 -0.662084 4 1 0 -2.929387 -1.235820 -1.388332 5 6 0 -1.382008 -1.353744 0.133117 6 1 0 -1.230702 -2.440144 0.025285 7 6 0 -0.968694 -0.765462 1.437329 8 1 0 0.039231 -1.160549 1.739381 9 1 0 -1.696711 -1.127531 2.216508 10 6 0 -0.955173 0.756633 1.439580 11 1 0 -1.682188 1.130861 2.214048 12 1 0 0.058037 1.131322 1.750588 13 6 0 -1.353006 1.357224 0.134896 14 1 0 -1.188135 2.442905 0.037292 15 1 0 -0.060962 1.348431 -1.910549 16 6 0 0.291835 0.705537 -1.100400 17 6 0 0.291055 -0.705357 -1.104716 18 1 0 -0.070698 -1.345228 -1.912960 19 6 0 1.421691 -1.142791 -0.242455 20 8 0 1.878886 -2.222630 0.096193 21 8 0 2.076626 -0.004686 0.271479 22 6 0 1.425868 1.136974 -0.236963 23 8 0 1.885761 2.214879 0.103881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199944 0.8821443 0.6761641 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 470.6370989434 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002435 0.000245 0.002152 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) = -0.504023060050E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000604 -0.000012009 0.000017980 2 6 -0.000217531 -0.000841798 0.000289436 3 6 0.000475743 0.000391672 -0.000368519 4 1 0.000004091 0.000011297 -0.000028642 5 6 -0.000580284 0.000019852 -0.000951764 6 1 -0.000031646 0.000034704 -0.000079900 7 6 0.000092279 0.000179847 -0.000095974 8 1 0.000097507 0.000000652 -0.000009785 9 1 -0.000098663 -0.000194126 0.000091976 10 6 0.000056459 0.000069434 0.000077475 11 1 0.000114752 -0.000020643 -0.000034237 12 1 -0.000227893 0.000115525 0.000001630 13 6 0.000267121 -0.000075021 0.000171042 14 1 -0.000122978 -0.000068515 -0.000008124 15 1 -0.000045290 -0.000053660 -0.000086770 16 6 0.000285250 0.000130802 0.000060538 17 6 0.000393139 0.000615881 0.000879791 18 1 0.000187292 0.000058981 -0.000002496 19 6 -0.000172633 0.000006702 0.000055250 20 8 -0.000022113 -0.000096864 -0.000042078 21 8 0.000022922 -0.000051465 0.000109413 22 6 -0.000526822 -0.000253133 0.000109899 23 8 0.000049902 0.000031883 -0.000156142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951764 RMS 0.000265022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000778032 RMS 0.000103449 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 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03267 0.00127 0.00451 0.00634 0.00766 Eigenvalues --- 0.00828 0.01018 0.01161 0.01342 0.01575 Eigenvalues --- 0.01696 0.01821 0.02098 0.02157 0.02285 Eigenvalues --- 0.02490 0.02544 0.02826 0.03009 0.03025 Eigenvalues --- 0.03251 0.03354 0.03655 0.03770 0.04025 Eigenvalues --- 0.04189 0.04332 0.04921 0.06597 0.07332 Eigenvalues --- 0.08087 0.08504 0.08564 0.10656 0.10966 Eigenvalues --- 0.11165 0.12146 0.14036 0.14541 0.19093 Eigenvalues --- 0.22394 0.25555 0.27949 0.28839 0.30495 Eigenvalues --- 0.31059 0.31917 0.32847 0.33023 0.34170 Eigenvalues --- 0.34435 0.35218 0.36184 0.36536 0.37670 Eigenvalues --- 0.40679 0.42591 0.45785 0.48564 0.50073 Eigenvalues --- 0.63099 1.16762 1.180741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 D61 D58 D64 1 0.52651 0.34992 -0.17418 -0.17005 -0.16921 R9 D89 D8 D5 D85 1 0.16140 -0.15336 0.14741 0.14252 -0.14236 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00272 0.00032 -0.00042 -0.03267 2 R2 -0.02878 0.08660 -0.00002 0.00127 3 R3 0.05049 -0.08620 0.00007 0.00451 4 R4 -0.00273 -0.00006 -0.00002 0.00634 5 R5 0.05300 -0.08163 0.00015 0.00766 6 R6 0.01322 -0.01182 0.00001 0.00828 7 R7 0.01914 -0.01244 -0.00004 0.01018 8 R8 -0.27105 0.34992 0.00012 0.01161 9 R9 -0.07664 0.16140 0.00011 0.01342 10 R10 0.07398 -0.00700 -0.00020 0.01575 11 R11 0.01012 0.00276 0.00000 0.01696 12 R12 -0.00297 0.00128 -0.00012 0.01821 13 R13 0.00849 0.00150 0.00013 0.02098 14 R14 0.25093 0.10122 0.00018 0.02157 15 R15 0.21333 0.02959 0.00008 0.02285 16 R16 -0.00272 -0.00061 0.00014 0.02490 17 R17 -0.00245 0.00290 -0.00001 0.02544 18 R18 0.03231 -0.01216 -0.00009 0.02826 19 R19 0.00692 -0.00195 0.00010 0.03009 20 R20 -0.41593 0.52651 -0.00009 0.03025 21 R21 0.01229 -0.00544 0.00031 0.03251 22 R22 0.05824 -0.10649 0.00007 0.03354 23 R23 0.00160 0.01560 0.00009 0.03655 24 R24 0.01117 -0.00567 0.00006 0.03770 25 R25 0.00857 0.01159 -0.00006 0.04025 26 R26 0.00014 -0.00326 0.00021 0.04189 27 R27 -0.00348 0.00138 -0.00026 0.04332 28 R28 -0.00018 0.00601 0.00001 0.04921 29 R29 0.00016 -0.00508 0.00005 0.06597 30 A1 0.02434 -0.03189 0.00022 0.07332 31 A2 -0.00685 0.01521 -0.00001 0.08087 32 A3 -0.01269 0.01790 -0.00012 0.08504 33 A4 0.02284 -0.03336 0.00009 0.08564 34 A5 -0.01053 0.01167 -0.00005 0.10656 35 A6 -0.00740 0.01845 0.00010 0.10966 36 A7 -0.00721 0.01379 0.00015 0.11165 37 A8 -0.03863 0.02057 -0.00014 0.12146 38 A9 0.02279 -0.00768 -0.00009 0.14036 39 A10 -0.01300 0.01141 -0.00006 0.14541 40 A11 0.09223 -0.08503 -0.00011 0.19093 41 A12 0.03660 -0.02541 -0.00020 0.22394 42 A13 -0.09684 0.09798 -0.00020 0.25555 43 A14 -0.08460 0.07869 -0.00011 0.27949 44 A15 -0.00410 0.00568 0.00025 0.28839 45 A16 -0.00568 -0.01473 0.00011 0.30495 46 A17 -0.01818 0.01970 -0.00017 0.31059 47 A18 -0.00266 -0.00190 -0.00015 0.31917 48 A19 0.01108 -0.00952 -0.00018 0.32847 49 A20 0.02045 -0.00077 0.00014 0.33023 50 A21 -0.01844 -0.00110 0.00016 0.34170 51 A22 0.08473 -0.05179 0.00014 0.34435 52 A23 -0.05171 0.03327 -0.00004 0.35218 53 A24 0.00478 -0.00104 0.00009 0.36184 54 A25 -0.00165 -0.00470 -0.00005 0.36536 55 A26 -0.00631 0.01319 -0.00002 0.37670 56 A27 0.00648 -0.00077 0.00018 0.40679 57 A28 0.00029 -0.00395 -0.00019 0.42591 58 A29 -0.00252 -0.00355 0.00043 0.45785 59 A30 -0.05205 0.04597 -0.00011 0.48564 60 A31 -0.01695 0.00100 -0.00003 0.50073 61 A32 0.06358 -0.06792 -0.00085 0.63099 62 A33 0.00872 0.01383 0.00011 1.16762 63 A34 0.08344 -0.09975 0.00008 1.18074 64 A35 0.00001 0.01812 0.000001000.00000 65 A36 0.10354 -0.10007 0.000001000.00000 66 A37 -0.01439 0.02060 0.000001000.00000 67 A38 0.06326 -0.03456 0.000001000.00000 68 A39 -0.04785 0.03386 0.000001000.00000 69 A40 -0.02724 0.01810 0.000001000.00000 70 A41 -0.00564 0.00976 0.000001000.00000 71 A42 0.04305 -0.04063 0.000001000.00000 72 A43 0.07114 -0.08436 0.000001000.00000 73 A44 0.04242 -0.02015 0.000001000.00000 74 A45 0.04767 -0.05357 0.000001000.00000 75 A46 0.02987 -0.01410 0.000001000.00000 76 A47 -0.05197 0.04523 0.000001000.00000 77 A48 -0.00811 0.02289 0.000001000.00000 78 A49 -0.01993 0.00673 0.000001000.00000 79 A50 -0.00099 0.00531 0.000001000.00000 80 A51 -0.00207 -0.01332 0.000001000.00000 81 A52 0.00305 0.00801 0.000001000.00000 82 A53 -0.03709 0.01235 0.000001000.00000 83 A54 0.01734 -0.01063 0.000001000.00000 84 A55 -0.03525 0.00064 0.000001000.00000 85 A56 0.02552 -0.03304 0.000001000.00000 86 A57 -0.00141 -0.00826 0.000001000.00000 87 A58 -0.00207 0.01200 0.000001000.00000 88 A59 0.00348 -0.00374 0.000001000.00000 89 D1 -0.00686 0.01324 0.000001000.00000 90 D2 0.02544 -0.00673 0.000001000.00000 91 D3 -0.03761 0.00360 0.000001000.00000 92 D4 -0.00532 -0.01637 0.000001000.00000 93 D5 -0.15880 0.14252 0.000001000.00000 94 D6 0.00228 -0.02530 0.000001000.00000 95 D7 -0.03369 -0.00532 0.000001000.00000 96 D8 -0.12477 0.14741 0.000001000.00000 97 D9 0.03631 -0.02041 0.000001000.00000 98 D10 0.00034 -0.00043 0.000001000.00000 99 D11 -0.04192 0.04135 0.000001000.00000 100 D12 0.12822 -0.09129 0.000001000.00000 101 D13 0.07881 -0.06073 0.000001000.00000 102 D14 -0.00651 0.01618 0.000001000.00000 103 D15 0.16363 -0.11647 0.000001000.00000 104 D16 0.11422 -0.08591 0.000001000.00000 105 D17 0.08183 -0.05818 0.000001000.00000 106 D18 0.07088 -0.04541 0.000001000.00000 107 D19 -0.08789 0.07166 0.000001000.00000 108 D20 -0.09885 0.08443 0.000001000.00000 109 D21 -0.10275 0.05032 0.000001000.00000 110 D22 -0.09430 0.05780 0.000001000.00000 111 D23 -0.10473 0.05669 0.000001000.00000 112 D24 0.05817 -0.07684 0.000001000.00000 113 D25 0.06663 -0.06936 0.000001000.00000 114 D26 0.05620 -0.07047 0.000001000.00000 115 D27 -0.06377 0.03124 0.000001000.00000 116 D28 -0.05531 0.03873 0.000001000.00000 117 D29 -0.06574 0.03761 0.000001000.00000 118 D30 -0.01181 -0.00381 0.000001000.00000 119 D31 0.00652 -0.01037 0.000001000.00000 120 D32 0.00925 0.00084 0.000001000.00000 121 D33 -0.00245 -0.00270 0.000001000.00000 122 D34 0.01588 -0.00926 0.000001000.00000 123 D35 0.01861 0.00195 0.000001000.00000 124 D36 0.01705 -0.01926 0.000001000.00000 125 D37 0.03538 -0.02582 0.000001000.00000 126 D38 0.03811 -0.01461 0.000001000.00000 127 D39 -0.00294 -0.00377 0.000001000.00000 128 D40 0.03361 -0.00616 0.000001000.00000 129 D41 -0.02823 0.01100 0.000001000.00000 130 D42 -0.03848 -0.00456 0.000001000.00000 131 D43 -0.00990 -0.01155 0.000001000.00000 132 D44 -0.02326 0.07084 0.000001000.00000 133 D45 -0.01364 0.06665 0.000001000.00000 134 D46 -0.02289 0.06806 0.000001000.00000 135 D47 -0.03346 0.08544 0.000001000.00000 136 D48 -0.02383 0.08125 0.000001000.00000 137 D49 -0.03308 0.08265 0.000001000.00000 138 D50 -0.01859 0.07732 0.000001000.00000 139 D51 -0.00897 0.07313 0.000001000.00000 140 D52 -0.01822 0.07454 0.000001000.00000 141 D53 -0.01421 -0.00254 0.000001000.00000 142 D54 -0.04363 -0.02840 0.000001000.00000 143 D55 -0.01257 -0.01540 0.000001000.00000 144 D56 0.07779 -0.05425 0.000001000.00000 145 D57 0.05698 -0.05721 0.000001000.00000 146 D58 0.13568 -0.17005 0.000001000.00000 147 D59 -0.02315 -0.01345 0.000001000.00000 148 D60 0.02453 -0.04227 0.000001000.00000 149 D61 0.13339 -0.17418 0.000001000.00000 150 D62 -0.02544 -0.01757 0.000001000.00000 151 D63 0.02224 -0.04639 0.000001000.00000 152 D64 0.12685 -0.16921 0.000001000.00000 153 D65 -0.03197 -0.01260 0.000001000.00000 154 D66 0.01570 -0.04143 0.000001000.00000 155 D67 -0.00926 -0.00533 0.000001000.00000 156 D68 0.00409 -0.00653 0.000001000.00000 157 D69 -0.01108 -0.00934 0.000001000.00000 158 D70 -0.03368 0.00907 0.000001000.00000 159 D71 -0.02034 0.00787 0.000001000.00000 160 D72 -0.03550 0.00506 0.000001000.00000 161 D73 -0.00399 0.00388 0.000001000.00000 162 D74 0.00935 0.00268 0.000001000.00000 163 D75 -0.00581 -0.00013 0.000001000.00000 164 D76 0.00093 0.00731 0.000001000.00000 165 D77 0.10539 -0.11594 0.000001000.00000 166 D78 -0.06091 0.03708 0.000001000.00000 167 D79 -0.10123 0.10675 0.000001000.00000 168 D80 -0.10000 0.10856 0.000001000.00000 169 D81 0.00324 -0.01650 0.000001000.00000 170 D82 -0.16307 0.13652 0.000001000.00000 171 D83 0.06393 -0.01912 0.000001000.00000 172 D84 0.06516 -0.01731 0.000001000.00000 173 D85 0.16839 -0.14236 0.000001000.00000 174 D86 0.00209 0.01065 0.000001000.00000 175 D87 0.01067 0.02122 0.000001000.00000 176 D88 0.00987 0.02437 0.000001000.00000 177 D89 0.16063 -0.15336 0.000001000.00000 178 D90 0.16501 -0.11370 0.000001000.00000 179 D91 0.16421 -0.11056 0.000001000.00000 180 D92 -0.00131 -0.03012 0.000001000.00000 181 D93 0.00307 0.00954 0.000001000.00000 182 D94 0.00228 0.01269 0.000001000.00000 183 D95 -0.06281 0.01695 0.000001000.00000 184 D96 -0.06771 0.01772 0.000001000.00000 185 D97 -0.06383 0.02913 0.000001000.00000 186 D98 -0.06873 0.02990 0.000001000.00000 187 D99 -0.00169 -0.02830 0.000001000.00000 188 D100 -0.00659 -0.02753 0.000001000.00000 189 D101 -0.16826 0.12744 0.000001000.00000 190 D102 -0.17316 0.12822 0.000001000.00000 191 D103 -0.02016 0.00707 0.000001000.00000 192 D104 0.00835 0.03363 0.000001000.00000 193 D105 -0.02403 0.00769 0.000001000.00000 194 D106 0.00448 0.03424 0.000001000.00000 195 D107 -0.00700 -0.02695 0.000001000.00000 196 D108 -0.00637 -0.02945 0.000001000.00000 RFO step: Lambda0=5.355213343D-06 Lambda=-2.47789995D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00263083 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07762 -0.00001 0.00000 0.00008 0.00008 2.07770 R2 2.63984 -0.00078 0.00000 -0.00045 -0.00045 2.63939 R3 2.63701 0.00004 0.00000 -0.00134 -0.00134 2.63567 R4 2.07764 -0.00002 0.00000 0.00009 0.00009 2.07773 R5 2.63592 -0.00041 0.00000 -0.00102 -0.00102 2.63490 R6 2.08281 0.00006 0.00000 0.00037 0.00036 2.08317 R7 2.81428 0.00005 0.00000 0.00088 0.00088 2.81516 R8 4.11933 -0.00042 0.00000 -0.01003 -0.01003 4.10930 R9 4.85558 -0.00023 0.00000 -0.00631 -0.00631 4.84927 R10 4.74364 -0.00024 0.00000 -0.00281 -0.00281 4.74084 R11 2.12394 0.00002 0.00000 0.00001 0.00002 2.12396 R12 2.12812 0.00002 0.00000 0.00005 0.00005 2.12817 R13 2.87646 -0.00004 0.00000 -0.00002 -0.00002 2.87644 R14 5.22390 -0.00005 0.00000 -0.00190 -0.00190 5.22200 R15 6.29801 0.00001 0.00000 -0.00093 -0.00093 6.29708 R16 2.12827 0.00000 0.00000 -0.00015 -0.00015 2.12812 R17 2.12433 -0.00018 0.00000 0.00008 0.00008 2.12442 R18 2.81638 -0.00013 0.00000 -0.00059 -0.00059 2.81579 R19 2.08334 -0.00006 0.00000 -0.00024 -0.00024 2.08310 R20 4.07767 -0.00016 0.00000 0.01045 0.01044 4.08812 R21 2.06501 0.00005 0.00000 -0.00024 -0.00024 2.06477 R22 2.66622 -0.00028 0.00000 -0.00127 -0.00127 2.66495 R23 2.81416 -0.00030 0.00000 -0.00130 -0.00130 2.81286 R24 2.06453 -0.00015 0.00000 -0.00005 -0.00005 2.06448 R25 2.81130 -0.00017 0.00000 0.00031 0.00031 2.81161 R26 2.30652 0.00006 0.00000 0.00000 0.00000 2.30652 R27 2.66468 -0.00005 0.00000 -0.00024 -0.00024 2.66445 R28 2.66270 0.00006 0.00000 0.00073 0.00073 2.66343 R29 2.30636 0.00014 0.00000 0.00007 0.00007 2.30643 A1 2.10190 -0.00003 0.00000 -0.00039 -0.00039 2.10151 A2 2.10769 0.00001 0.00000 0.00003 0.00003 2.10773 A3 2.06077 0.00003 0.00000 0.00051 0.00051 2.06128 A4 2.10172 -0.00008 0.00000 -0.00041 -0.00041 2.10132 A5 2.06161 0.00013 0.00000 0.00015 0.00015 2.06176 A6 2.10766 -0.00005 0.00000 0.00004 0.00004 2.10769 A7 2.10320 -0.00001 0.00000 -0.00013 -0.00013 2.10307 A8 2.08928 0.00005 0.00000 -0.00007 -0.00007 2.08920 A9 1.61730 -0.00004 0.00000 -0.00133 -0.00133 1.61598 A10 2.02300 -0.00007 0.00000 -0.00069 -0.00069 2.02231 A11 1.70345 0.00007 0.00000 0.00147 0.00147 1.70492 A12 1.73837 0.00004 0.00000 0.00222 0.00221 1.74059 A13 0.99898 -0.00010 0.00000 -0.00207 -0.00207 0.99690 A14 1.27557 -0.00012 0.00000 -0.00223 -0.00223 1.27334 A15 1.92344 0.00001 0.00000 0.00059 0.00059 1.92403 A16 1.87498 0.00002 0.00000 -0.00128 -0.00127 1.87371 A17 1.98096 -0.00008 0.00000 0.00018 0.00017 1.98113 A18 1.85540 -0.00001 0.00000 -0.00050 -0.00049 1.85490 A19 1.92106 0.00007 0.00000 -0.00032 -0.00033 1.92073 A20 1.90309 -0.00001 0.00000 0.00128 0.00127 1.90436 A21 2.35650 -0.00004 0.00000 -0.00040 -0.00040 2.35609 A22 4.06201 0.00003 0.00000 0.00117 0.00117 4.06318 A23 1.54221 -0.00006 0.00000 -0.00067 -0.00067 1.54154 A24 1.90451 0.00000 0.00000 0.00036 0.00036 1.90486 A25 1.91953 0.00016 0.00000 0.00077 0.00077 1.92030 A26 1.98155 -0.00012 0.00000 -0.00021 -0.00022 1.98133 A27 1.85545 -0.00004 0.00000 -0.00015 -0.00015 1.85530 A28 1.87106 0.00010 0.00000 0.00143 0.00143 1.87249 A29 1.92673 -0.00010 0.00000 -0.00215 -0.00215 1.92459 A30 2.08582 0.00004 0.00000 0.00275 0.00274 2.08856 A31 2.10316 0.00000 0.00000 -0.00068 -0.00069 2.10247 A32 1.62337 -0.00012 0.00000 -0.00335 -0.00335 1.62002 A33 2.02021 -0.00002 0.00000 0.00126 0.00125 2.02145 A34 1.74769 0.00010 0.00000 -0.00326 -0.00326 1.74443 A35 1.70393 -0.00003 0.00000 -0.00161 -0.00161 1.70232 A36 1.57144 0.00006 0.00000 -0.00340 -0.00339 1.56804 A37 1.87899 -0.00011 0.00000 -0.00329 -0.00329 1.87570 A38 1.73256 0.00011 0.00000 0.00172 0.00172 1.73428 A39 2.19675 -0.00005 0.00000 0.00099 0.00098 2.19773 A40 2.10048 0.00000 0.00000 0.00146 0.00146 2.10194 A41 1.86702 0.00002 0.00000 0.00037 0.00037 1.86738 A42 1.87143 0.00007 0.00000 0.00359 0.00359 1.87503 A43 1.56255 0.00000 0.00000 0.00104 0.00104 1.56359 A44 1.73830 0.00004 0.00000 -0.00138 -0.00138 1.73692 A45 2.31059 0.00010 0.00000 0.00418 0.00418 2.31477 A46 1.56749 -0.00002 0.00000 -0.00292 -0.00293 1.56456 A47 2.19955 -0.00007 0.00000 -0.00056 -0.00057 2.19898 A48 1.86695 0.00008 0.00000 0.00016 0.00016 1.86711 A49 2.10393 -0.00007 0.00000 -0.00139 -0.00139 2.10254 A50 2.35411 0.00000 0.00000 -0.00021 -0.00021 2.35390 A51 1.90384 -0.00004 0.00000 -0.00027 -0.00027 1.90357 A52 2.02524 0.00003 0.00000 0.00047 0.00047 2.02571 A53 1.06299 0.00000 0.00000 0.00189 0.00189 1.06488 A54 1.88381 -0.00010 0.00000 -0.00034 -0.00034 1.88347 A55 1.39720 -0.00001 0.00000 0.00173 0.00172 1.39892 A56 2.21432 0.00004 0.00000 -0.00267 -0.00267 2.21165 A57 1.90306 0.00003 0.00000 0.00007 0.00007 1.90313 A58 2.35285 -0.00002 0.00000 0.00015 0.00015 2.35301 A59 2.02727 -0.00001 0.00000 -0.00023 -0.00023 2.02705 D1 0.00160 0.00000 0.00000 -0.00043 -0.00043 0.00117 D2 2.97732 -0.00002 0.00000 -0.00190 -0.00189 2.97543 D3 -2.96993 -0.00006 0.00000 -0.00145 -0.00145 -2.97138 D4 0.00579 -0.00007 0.00000 -0.00292 -0.00291 0.00288 D5 2.70438 -0.00001 0.00000 0.00516 0.00517 2.70954 D6 -0.01647 -0.00007 0.00000 -0.00415 -0.00414 -0.02062 D7 -1.77361 0.00004 0.00000 -0.00011 -0.00011 -1.77372 D8 -0.60787 0.00004 0.00000 0.00614 0.00614 -0.60173 D9 2.95447 -0.00002 0.00000 -0.00317 -0.00317 2.95130 D10 1.19733 0.00009 0.00000 0.00087 0.00087 1.19819 D11 -2.94630 -0.00006 0.00000 -0.00229 -0.00229 -2.94859 D12 0.59798 0.00002 0.00000 0.00038 0.00038 0.59836 D13 -1.19339 -0.00001 0.00000 -0.00140 -0.00140 -1.19479 D14 0.02884 -0.00007 0.00000 -0.00381 -0.00380 0.02503 D15 -2.71007 0.00001 0.00000 -0.00113 -0.00113 -2.71121 D16 1.78174 -0.00002 0.00000 -0.00291 -0.00291 1.77883 D17 1.70425 -0.00001 0.00000 -0.00070 -0.00070 1.70355 D18 1.33494 -0.00003 0.00000 -0.00186 -0.00186 1.33308 D19 -1.82543 -0.00006 0.00000 -0.00314 -0.00314 -1.82857 D20 -2.19474 -0.00008 0.00000 -0.00431 -0.00430 -2.19905 D21 -2.73652 0.00002 0.00000 -0.00202 -0.00202 -2.73854 D22 1.53236 0.00002 0.00000 -0.00103 -0.00104 1.53132 D23 -0.57286 0.00007 0.00000 -0.00186 -0.00186 -0.57472 D24 0.78987 0.00008 0.00000 0.00041 0.00041 0.79029 D25 -1.22443 0.00008 0.00000 0.00140 0.00140 -1.22304 D26 2.95354 0.00013 0.00000 0.00057 0.00057 2.95411 D27 -1.01435 0.00000 0.00000 -0.00227 -0.00227 -1.01662 D28 -3.02865 0.00000 0.00000 -0.00128 -0.00129 -3.02994 D29 1.14932 0.00005 0.00000 -0.00211 -0.00211 1.14720 D30 1.03121 -0.00002 0.00000 0.00310 0.00310 1.03431 D31 -1.19971 0.00005 0.00000 0.00247 0.00247 -1.19724 D32 2.97275 0.00011 0.00000 0.00382 0.00381 2.97657 D33 -3.13565 -0.00002 0.00000 0.00292 0.00292 -3.13273 D34 0.91661 0.00004 0.00000 0.00229 0.00229 0.91890 D35 -1.19411 0.00011 0.00000 0.00364 0.00363 -1.19047 D36 -1.07595 -0.00006 0.00000 0.00313 0.00313 -1.07282 D37 2.97631 0.00000 0.00000 0.00250 0.00250 2.97881 D38 0.86559 0.00007 0.00000 0.00384 0.00384 0.86943 D39 0.00769 -0.00003 0.00000 0.00380 0.00381 0.01150 D40 1.98141 0.00011 0.00000 0.00275 0.00274 1.98415 D41 1.44073 -0.00014 0.00000 -0.00199 -0.00199 1.43874 D42 -2.81585 -0.00011 0.00000 -0.00347 -0.00346 -2.81931 D43 -0.75720 -0.00009 0.00000 -0.00240 -0.00240 -0.75960 D44 2.08175 0.00001 0.00000 0.00725 0.00725 2.08900 D45 -2.17247 0.00005 0.00000 0.00771 0.00771 -2.16476 D46 -0.00392 -0.00005 0.00000 0.00533 0.00533 0.00140 D47 -2.03648 0.00002 0.00000 0.00790 0.00790 -2.02857 D48 -0.00751 0.00007 0.00000 0.00837 0.00837 0.00085 D49 2.16104 -0.00003 0.00000 0.00598 0.00598 2.16702 D50 -0.00752 0.00004 0.00000 0.00786 0.00786 0.00034 D51 2.02144 0.00008 0.00000 0.00832 0.00832 2.02976 D52 -2.09320 -0.00001 0.00000 0.00594 0.00593 -2.08726 D53 -0.54740 -0.00001 0.00000 0.00240 0.00240 -0.54500 D54 1.90487 -0.00013 0.00000 -0.00564 -0.00566 1.89921 D55 -2.53136 0.00005 0.00000 0.00168 0.00168 -2.52968 D56 -0.71751 0.00005 0.00000 0.00319 0.00319 -0.71432 D57 1.72100 0.00004 0.00000 0.00341 0.00341 1.72441 D58 0.58121 -0.00007 0.00000 -0.00755 -0.00756 0.57365 D59 -2.96179 -0.00001 0.00000 0.00085 0.00085 -2.96093 D60 -1.15282 0.00001 0.00000 -0.00238 -0.00238 -1.15520 D61 -1.52344 -0.00007 0.00000 -0.00885 -0.00886 -1.53230 D62 1.21675 -0.00001 0.00000 -0.00045 -0.00045 1.21630 D63 3.02572 0.00000 0.00000 -0.00368 -0.00368 3.02204 D64 2.74585 -0.00002 0.00000 -0.00836 -0.00837 2.73748 D65 -0.79714 0.00004 0.00000 0.00004 0.00005 -0.79710 D66 1.01182 0.00005 0.00000 -0.00319 -0.00319 1.00864 D67 1.19286 0.00003 0.00000 0.00096 0.00096 1.19383 D68 -1.04038 0.00008 0.00000 0.00208 0.00207 -1.03830 D69 -2.98195 0.00005 0.00000 0.00197 0.00197 -2.97999 D70 -2.98380 0.00005 0.00000 0.00245 0.00245 -2.98135 D71 1.06614 0.00011 0.00000 0.00356 0.00356 1.06970 D72 -0.87543 0.00007 0.00000 0.00345 0.00345 -0.87198 D73 -0.92462 0.00005 0.00000 0.00252 0.00252 -0.92210 D74 3.12532 0.00011 0.00000 0.00364 0.00363 3.12895 D75 1.18375 0.00007 0.00000 0.00352 0.00352 1.18727 D76 0.00542 0.00001 0.00000 -0.00305 -0.00305 0.00237 D77 1.79268 0.00004 0.00000 0.00098 0.00098 1.79366 D78 -1.84615 -0.00010 0.00000 -0.00304 -0.00303 -1.84918 D79 -1.79845 0.00004 0.00000 0.00366 0.00366 -1.79479 D80 -1.80188 0.00005 0.00000 0.00196 0.00195 -1.79992 D81 -0.01119 0.00006 0.00000 0.00769 0.00769 -0.00350 D82 2.63317 -0.00007 0.00000 0.00368 0.00368 2.63685 D83 1.85364 0.00011 0.00000 -0.00231 -0.00231 1.85133 D84 1.85021 0.00012 0.00000 -0.00401 -0.00402 1.84619 D85 -2.64229 0.00013 0.00000 0.00172 0.00172 -2.64057 D86 0.00207 0.00000 0.00000 -0.00229 -0.00229 -0.00022 D87 1.94111 -0.00010 0.00000 -0.00120 -0.00121 1.93990 D88 -1.20130 -0.00009 0.00000 0.00017 0.00017 -1.20112 D89 2.79058 0.00009 0.00000 -0.00449 -0.00449 2.78609 D90 -2.67483 0.00005 0.00000 -0.00385 -0.00385 -2.67868 D91 0.46595 0.00005 0.00000 -0.00247 -0.00247 0.46348 D92 -0.82772 0.00001 0.00000 0.00095 0.00095 -0.82677 D93 -0.00994 -0.00003 0.00000 0.00158 0.00158 -0.00836 D94 3.13084 -0.00003 0.00000 0.00296 0.00296 3.13381 D95 1.20355 -0.00002 0.00000 0.00030 0.00029 1.20384 D96 -1.93864 -0.00008 0.00000 -0.00112 -0.00112 -1.93976 D97 0.79707 -0.00003 0.00000 0.00036 0.00036 0.79743 D98 -2.34511 -0.00009 0.00000 -0.00106 -0.00106 -2.34617 D99 -3.13457 0.00010 0.00000 0.00371 0.00371 -3.13086 D100 0.00643 0.00004 0.00000 0.00229 0.00229 0.00873 D101 -0.45744 -0.00003 0.00000 0.00021 0.00021 -0.45723 D102 2.68356 -0.00009 0.00000 -0.00121 -0.00120 2.68236 D103 1.60659 0.00000 0.00000 -0.00033 -0.00034 1.60625 D104 -0.01267 -0.00005 0.00000 -0.00129 -0.00129 -0.01395 D105 -1.53547 -0.00005 0.00000 -0.00145 -0.00146 -1.53692 D106 3.12846 -0.00010 0.00000 -0.00240 -0.00240 3.12605 D107 0.01396 0.00005 0.00000 -0.00015 -0.00014 0.01381 D108 -3.12700 0.00005 0.00000 -0.00124 -0.00124 -3.12823 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.011062 0.001800 NO RMS Displacement 0.002631 0.001200 NO Predicted change in Energy=-9.731863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.046389 1.572349 1.161066 2 6 0 0.822460 0.944920 1.406580 3 6 0 0.667440 -0.203400 2.186399 4 1 0 -0.325209 -0.491463 2.561292 5 6 0 1.752782 -1.071061 2.301923 6 1 0 1.625270 -2.069836 2.750702 7 6 0 3.137724 -0.522524 2.319563 8 1 0 3.872087 -1.310357 1.998176 9 1 0 3.387682 -0.275673 3.389549 10 6 0 3.306743 0.727216 1.467209 11 1 0 3.638931 1.579782 2.123715 12 1 0 4.126328 0.571326 0.713690 13 6 0 2.053195 1.155943 0.785250 14 1 0 2.166665 1.944421 0.023309 15 1 0 0.973490 0.037020 -1.070312 16 6 0 1.775937 -0.508743 -0.568257 17 6 0 1.621616 -1.670713 0.215809 18 1 0 0.679302 -2.180382 0.429772 19 6 0 2.888107 -2.443147 0.101755 20 8 0 3.293902 -3.502794 0.551467 21 8 0 3.783231 -1.739828 -0.730165 22 6 0 3.138169 -0.564768 -1.165604 23 8 0 3.779926 0.155442 -1.913329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099473 0.000000 3 C 2.171207 1.396706 0.000000 4 H 2.509520 2.171105 1.099489 0.000000 5 C 3.395024 2.394017 1.394328 2.172845 0.000000 6 H 4.311252 3.397045 2.172432 2.516248 1.102366 7 C 3.983614 2.889183 2.494369 3.471499 1.489721 8 H 4.936112 3.838813 3.395666 4.313350 2.154293 9 H 4.491566 3.464445 2.975317 3.810268 2.118601 10 C 3.471522 2.494541 2.889499 3.984128 2.518997 11 H 3.808980 2.974868 3.466039 4.493989 3.258264 12 H 4.314366 3.396353 3.838357 4.935518 3.294487 13 C 2.173219 1.394737 2.394024 3.394861 2.711105 14 H 2.516056 2.172402 3.397024 4.310954 3.802173 15 H 2.894207 2.642364 3.279884 3.892873 3.634159 16 C 3.262265 2.631014 2.984984 3.769508 2.924837 17 C 3.767386 2.982972 2.635657 3.268341 2.174548 18 H 3.891581 3.277523 2.644681 2.899115 2.426499 19 C 5.085038 4.177136 3.780684 4.492638 2.830605 20 O 6.106245 5.159593 4.522976 5.119129 3.369343 21 O 5.404929 4.532077 4.535980 5.410304 3.709924 22 C 4.485762 3.775950 4.179834 5.088233 3.768206 23 O 5.108837 4.515715 5.159856 6.106788 4.835492 6 7 8 9 10 6 H 0.000000 7 C 2.206257 0.000000 8 H 2.488230 1.123949 0.000000 9 H 2.594849 1.126181 1.800317 0.000000 10 C 3.506879 1.522144 2.180193 2.169730 0.000000 11 H 4.215169 2.170082 2.902246 2.260128 1.126152 12 H 4.168986 2.180063 2.292439 2.902280 1.124194 13 C 3.801548 2.519438 3.295784 3.257722 1.490053 14 H 4.883240 3.507357 4.171588 4.213226 2.205950 15 H 4.411780 4.060573 4.430903 5.080990 3.515601 16 C 3.670857 3.192829 3.409253 4.279751 2.830916 17 C 2.566124 2.835966 2.893321 3.890726 3.186803 18 H 2.508742 3.516197 3.662063 4.441116 4.053868 19 C 2.958215 2.944449 2.418231 3.969523 3.477200 20 O 3.110359 3.468799 2.689617 4.298582 4.328016 21 O 4.108788 3.346544 2.763365 4.390018 3.337933 22 C 4.459994 3.485424 3.332273 4.571133 2.937574 23 O 5.598892 4.334679 4.178149 5.334814 3.461050 11 12 13 14 15 11 H 0.000000 12 H 1.800753 0.000000 13 C 2.117944 2.155174 0.000000 14 H 2.590798 2.490440 1.102328 0.000000 15 H 4.436947 3.661765 2.420921 2.501569 0.000000 16 C 3.883220 2.886914 2.163338 2.553553 1.092629 17 C 4.274972 3.398265 2.915562 3.661055 2.233949 18 H 5.076187 4.419784 3.625604 4.403573 2.693264 19 C 4.564649 3.315827 3.757352 4.447177 3.345255 20 O 5.331378 4.161454 4.826783 5.587644 4.532633 21 O 4.380099 2.746610 3.697972 4.093250 3.341786 22 C 3.958470 2.408093 2.818483 2.941660 2.248791 23 O 4.283264 2.682197 3.356327 3.090894 2.932710 16 17 18 19 20 16 C 0.000000 17 C 1.410229 0.000000 18 H 2.234512 1.092474 0.000000 19 C 2.329754 1.487838 2.248434 0.000000 20 O 3.538691 2.503144 2.932527 1.220558 0.000000 21 O 2.360299 2.360556 3.342741 1.409964 2.233847 22 C 1.488502 2.330525 3.346858 2.279702 3.406550 23 O 2.503265 3.539262 4.534321 3.407136 4.437807 21 22 23 21 O 0.000000 22 C 1.409425 0.000000 23 O 2.234264 1.220512 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.908897 1.266039 -1.386376 2 6 0 -2.301735 0.705762 -0.660921 3 6 0 -2.309253 -0.690923 -0.661898 4 1 0 -2.921632 -1.243448 -1.388936 5 6 0 -1.376792 -1.353906 0.135046 6 1 0 -1.223508 -2.440547 0.030512 7 6 0 -0.967026 -0.762163 1.439347 8 1 0 0.040920 -1.154589 1.744812 9 1 0 -1.696141 -1.125497 2.216948 10 6 0 -0.956197 0.759943 1.438919 11 1 0 -1.679657 1.134571 2.216402 12 1 0 0.057867 1.137787 1.743418 13 6 0 -1.359388 1.357143 0.134677 14 1 0 -1.196592 2.442618 0.032851 15 1 0 -0.063682 1.347839 -1.910297 16 6 0 0.292162 0.705394 -1.101299 17 6 0 0.289274 -0.704832 -1.102528 18 1 0 -0.071650 -1.345413 -1.910543 19 6 0 1.420722 -1.142351 -0.241098 20 8 0 1.878487 -2.222316 0.096375 21 8 0 2.076183 -0.004144 0.271595 22 6 0 1.425614 1.137344 -0.238546 23 8 0 1.885166 2.215482 0.102158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198046 0.8826533 0.6765119 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 470.6833941446 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000651 -0.000015 -0.000416 Ang= 0.09 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) = -0.504132818149E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005015 0.000005442 0.000010065 2 6 -0.000200420 -0.000195749 0.000268442 3 6 -0.000074500 0.000285090 -0.000022429 4 1 -0.000003521 0.000004819 -0.000000848 5 6 0.000077818 -0.000126091 -0.000398445 6 1 -0.000001903 0.000084643 -0.000135974 7 6 -0.000045301 0.000067625 -0.000029063 8 1 0.000022217 -0.000021233 -0.000053415 9 1 -0.000057976 -0.000069376 0.000030970 10 6 -0.000030469 0.000052226 0.000063161 11 1 0.000046899 -0.000003119 -0.000013299 12 1 -0.000063149 0.000077437 0.000142066 13 6 0.000185495 0.000027935 -0.000055378 14 1 0.000008398 0.000045170 0.000019063 15 1 -0.000015860 -0.000043831 -0.000133358 16 6 0.000073869 0.000291754 0.000021518 17 6 0.000189472 -0.000162128 0.000444671 18 1 0.000028527 -0.000014647 0.000009597 19 6 0.000038181 -0.000098512 -0.000050541 20 8 -0.000006745 -0.000023888 -0.000021157 21 8 -0.000057770 0.000029932 0.000049480 22 6 -0.000149174 -0.000148664 0.000026069 23 8 0.000030895 -0.000064836 -0.000171196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444671 RMS 0.000121510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217787 RMS 0.000050210 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 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02946 0.00109 0.00386 0.00657 0.00686 Eigenvalues --- 0.00870 0.01020 0.01119 0.01306 0.01472 Eigenvalues --- 0.01695 0.01783 0.02092 0.02261 0.02338 Eigenvalues --- 0.02528 0.02595 0.02822 0.02917 0.03051 Eigenvalues --- 0.03146 0.03366 0.03662 0.03788 0.04023 Eigenvalues --- 0.04135 0.04264 0.04929 0.06609 0.07300 Eigenvalues --- 0.08091 0.08476 0.08551 0.10654 0.10951 Eigenvalues --- 0.11124 0.12110 0.14022 0.14543 0.19062 Eigenvalues --- 0.22392 0.25563 0.27952 0.28850 0.30503 Eigenvalues --- 0.31050 0.31912 0.32837 0.33000 0.34167 Eigenvalues --- 0.34438 0.35214 0.36184 0.36536 0.37667 Eigenvalues --- 0.40687 0.42579 0.45771 0.48573 0.50069 Eigenvalues --- 0.63144 1.16758 1.180741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 R9 D101 D58 1 0.52864 0.37669 0.17258 0.15756 -0.15733 D85 D61 D64 D102 D89 1 -0.15589 -0.15407 -0.15042 0.14982 -0.14030 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00273 0.00022 -0.00016 -0.02946 2 R2 -0.02874 0.08351 -0.00005 0.00109 3 R3 0.05057 -0.08256 0.00008 0.00386 4 R4 -0.00273 0.00028 -0.00008 0.00657 5 R5 0.05294 -0.08285 -0.00006 0.00686 6 R6 0.01311 -0.01222 -0.00003 0.00870 7 R7 0.01907 -0.01537 -0.00001 0.01020 8 R8 -0.26862 0.37669 0.00006 0.01119 9 R9 -0.07478 0.17258 -0.00007 0.01306 10 R10 0.07490 -0.00117 -0.00006 0.01472 11 R11 0.01017 0.00285 0.00001 0.01695 12 R12 -0.00297 0.00231 -0.00003 0.01783 13 R13 0.00848 0.00092 0.00003 0.02092 14 R14 0.25127 0.08171 0.00005 0.02261 15 R15 0.21388 0.03657 -0.00006 0.02338 16 R16 -0.00269 0.00031 0.00001 0.02528 17 R17 -0.00245 0.00102 0.00007 0.02595 18 R18 0.03227 -0.01257 -0.00004 0.02822 19 R19 0.00694 -0.00175 0.00012 0.02917 20 R20 -0.41717 0.52864 0.00005 0.03051 21 R21 0.01229 -0.00372 -0.00008 0.03146 22 R22 0.05842 -0.10621 -0.00003 0.03366 23 R23 0.00175 0.01290 0.00002 0.03662 24 R24 0.01113 -0.00704 -0.00004 0.03788 25 R25 0.00831 0.00948 0.00006 0.04023 26 R26 0.00014 -0.00320 0.00006 0.04135 27 R27 -0.00340 0.00239 0.00004 0.04264 28 R28 -0.00031 0.00656 -0.00001 0.04929 29 R29 0.00015 -0.00475 -0.00010 0.06609 30 A1 0.02427 -0.03149 0.00006 0.07300 31 A2 -0.00688 0.01487 0.00009 0.08091 32 A3 -0.01268 0.01673 -0.00009 0.08476 33 A4 0.02284 -0.03380 -0.00005 0.08551 34 A5 -0.01049 0.01194 -0.00001 0.10654 35 A6 -0.00741 0.01865 -0.00009 0.10951 36 A7 -0.00727 0.01754 0.00016 0.11124 37 A8 -0.03843 0.02073 -0.00018 0.12110 38 A9 0.02265 -0.00253 -0.00006 0.14022 39 A10 -0.01320 0.00977 -0.00005 0.14543 40 A11 0.09212 -0.09239 -0.00011 0.19062 41 A12 0.03605 -0.02823 -0.00013 0.22392 42 A13 -0.09649 0.10603 0.00010 0.25563 43 A14 -0.08415 0.08376 0.00006 0.27952 44 A15 -0.00407 0.00518 -0.00003 0.28850 45 A16 -0.00533 -0.01025 -0.00017 0.30503 46 A17 -0.01815 0.01974 -0.00009 0.31050 47 A18 -0.00245 -0.00784 -0.00006 0.31912 48 A19 0.01097 -0.00092 -0.00007 0.32837 49 A20 0.01994 -0.00815 0.00016 0.33000 50 A21 -0.01862 -0.00877 0.00006 0.34167 51 A22 0.08453 -0.05061 -0.00001 0.34438 52 A23 -0.05168 0.02702 0.00017 0.35214 53 A24 0.00468 -0.00410 -0.00010 0.36184 54 A25 -0.00183 -0.00254 0.00000 0.36536 55 A26 -0.00616 0.01213 -0.00005 0.37667 56 A27 0.00650 0.00002 -0.00013 0.40687 57 A28 -0.00004 -0.00818 -0.00024 0.42579 58 A29 -0.00212 0.00169 0.00016 0.45771 59 A30 -0.05187 0.04089 0.00011 0.48573 60 A31 -0.01643 0.00427 0.00000 0.50069 61 A32 0.06384 -0.06117 -0.00002 0.63144 62 A33 0.00903 0.01285 0.00008 1.16758 63 A34 0.08389 -0.09539 0.00003 1.18074 64 A35 -0.00008 0.01081 0.000001000.00000 65 A36 0.10364 -0.08558 0.000001000.00000 66 A37 -0.01385 0.02475 0.000001000.00000 67 A38 0.06282 -0.03995 0.000001000.00000 68 A39 -0.04734 0.03261 0.000001000.00000 69 A40 -0.02709 0.01252 0.000001000.00000 70 A41 -0.00559 0.00815 0.000001000.00000 71 A42 0.04264 -0.04834 0.000001000.00000 72 A43 0.07085 -0.08846 0.000001000.00000 73 A44 0.04233 -0.02227 0.000001000.00000 74 A45 0.04702 -0.06197 0.000001000.00000 75 A46 0.03014 -0.01572 0.000001000.00000 76 A47 -0.05214 0.04555 0.000001000.00000 77 A48 -0.00827 0.02544 0.000001000.00000 78 A49 -0.01974 0.01165 0.000001000.00000 79 A50 -0.00102 0.00718 0.000001000.00000 80 A51 -0.00184 -0.01539 0.000001000.00000 81 A52 0.00286 0.00820 0.000001000.00000 82 A53 -0.03752 0.02091 0.000001000.00000 83 A54 0.01728 -0.01056 0.000001000.00000 84 A55 -0.03559 0.00266 0.000001000.00000 85 A56 0.02602 -0.02493 0.000001000.00000 86 A57 -0.00145 -0.00742 0.000001000.00000 87 A58 -0.00202 0.01131 0.000001000.00000 88 A59 0.00347 -0.00389 0.000001000.00000 89 D1 -0.00684 0.00963 0.000001000.00000 90 D2 0.02543 -0.00987 0.000001000.00000 91 D3 -0.03725 0.00733 0.000001000.00000 92 D4 -0.00498 -0.01217 0.000001000.00000 93 D5 -0.15949 0.13966 0.000001000.00000 94 D6 0.00290 -0.02429 0.000001000.00000 95 D7 -0.03317 -0.00049 0.000001000.00000 96 D8 -0.12582 0.13728 0.000001000.00000 97 D9 0.03657 -0.02667 0.000001000.00000 98 D10 0.00051 -0.00286 0.000001000.00000 99 D11 -0.04129 0.04646 0.000001000.00000 100 D12 0.12793 -0.09129 0.000001000.00000 101 D13 0.07920 -0.06054 0.000001000.00000 102 D14 -0.00587 0.02163 0.000001000.00000 103 D15 0.16335 -0.11611 0.000001000.00000 104 D16 0.11462 -0.08537 0.000001000.00000 105 D17 0.08157 -0.05579 0.000001000.00000 106 D18 0.07088 -0.04281 0.000001000.00000 107 D19 -0.08716 0.07927 0.000001000.00000 108 D20 -0.09784 0.09225 0.000001000.00000 109 D21 -0.10202 0.04234 0.000001000.00000 110 D22 -0.09404 0.05464 0.000001000.00000 111 D23 -0.10411 0.05969 0.000001000.00000 112 D24 0.05794 -0.09085 0.000001000.00000 113 D25 0.06592 -0.07855 0.000001000.00000 114 D26 0.05585 -0.07350 0.000001000.00000 115 D27 -0.06354 0.02772 0.000001000.00000 116 D28 -0.05556 0.04002 0.000001000.00000 117 D29 -0.06563 0.04507 0.000001000.00000 118 D30 -0.01220 -0.00720 0.000001000.00000 119 D31 0.00602 -0.01009 0.000001000.00000 120 D32 0.00869 -0.00302 0.000001000.00000 121 D33 -0.00299 -0.00227 0.000001000.00000 122 D34 0.01522 -0.00516 0.000001000.00000 123 D35 0.01790 0.00192 0.000001000.00000 124 D36 0.01654 -0.02354 0.000001000.00000 125 D37 0.03476 -0.02643 0.000001000.00000 126 D38 0.03744 -0.01936 0.000001000.00000 127 D39 -0.00353 -0.00342 0.000001000.00000 128 D40 0.03292 -0.00699 0.000001000.00000 129 D41 -0.02774 0.01717 0.000001000.00000 130 D42 -0.03743 0.00336 0.000001000.00000 131 D43 -0.00940 -0.01126 0.000001000.00000 132 D44 -0.02459 0.05315 0.000001000.00000 133 D45 -0.01509 0.04936 0.000001000.00000 134 D46 -0.02383 0.05853 0.000001000.00000 135 D47 -0.03481 0.07376 0.000001000.00000 136 D48 -0.02530 0.06997 0.000001000.00000 137 D49 -0.03404 0.07914 0.000001000.00000 138 D50 -0.02003 0.05907 0.000001000.00000 139 D51 -0.01052 0.05528 0.000001000.00000 140 D52 -0.01926 0.06445 0.000001000.00000 141 D53 -0.01459 -0.00161 0.000001000.00000 142 D54 -0.04303 -0.00635 0.000001000.00000 143 D55 -0.01286 -0.01272 0.000001000.00000 144 D56 0.07693 -0.06225 0.000001000.00000 145 D57 0.05627 -0.05926 0.000001000.00000 146 D58 0.13696 -0.15733 0.000001000.00000 147 D59 -0.02314 -0.00310 0.000001000.00000 148 D60 0.02471 -0.03834 0.000001000.00000 149 D61 0.13493 -0.15407 0.000001000.00000 150 D62 -0.02517 0.00016 0.000001000.00000 151 D63 0.02268 -0.03507 0.000001000.00000 152 D64 0.12835 -0.15042 0.000001000.00000 153 D65 -0.03175 0.00381 0.000001000.00000 154 D66 0.01610 -0.03142 0.000001000.00000 155 D67 -0.00947 0.00014 0.000001000.00000 156 D68 0.00370 -0.00698 0.000001000.00000 157 D69 -0.01131 -0.00722 0.000001000.00000 158 D70 -0.03432 0.01245 0.000001000.00000 159 D71 -0.02115 0.00534 0.000001000.00000 160 D72 -0.03616 0.00509 0.000001000.00000 161 D73 -0.00452 0.00559 0.000001000.00000 162 D74 0.00865 -0.00153 0.000001000.00000 163 D75 -0.00636 -0.00177 0.000001000.00000 164 D76 0.00137 0.01032 0.000001000.00000 165 D77 0.10490 -0.12442 0.000001000.00000 166 D78 -0.06021 0.04455 0.000001000.00000 167 D79 -0.10181 0.08784 0.000001000.00000 168 D80 -0.10035 0.08959 0.000001000.00000 169 D81 0.00171 -0.04691 0.000001000.00000 170 D82 -0.16340 0.12207 0.000001000.00000 171 D83 0.06408 -0.02115 0.000001000.00000 172 D84 0.06554 -0.01940 0.000001000.00000 173 D85 0.16760 -0.15589 0.000001000.00000 174 D86 0.00249 0.01308 0.000001000.00000 175 D87 0.01076 0.01078 0.000001000.00000 176 D88 0.00980 0.01030 0.000001000.00000 177 D89 0.16103 -0.14030 0.000001000.00000 178 D90 0.16518 -0.11169 0.000001000.00000 179 D91 0.16421 -0.11217 0.000001000.00000 180 D92 -0.00141 -0.03144 0.000001000.00000 181 D93 0.00273 -0.00283 0.000001000.00000 182 D94 0.00177 -0.00331 0.000001000.00000 183 D95 -0.06295 0.04217 0.000001000.00000 184 D96 -0.06755 0.03443 0.000001000.00000 185 D97 -0.06378 0.05493 0.000001000.00000 186 D98 -0.06838 0.04719 0.000001000.00000 187 D99 -0.00233 -0.01156 0.000001000.00000 188 D100 -0.00693 -0.01930 0.000001000.00000 189 D101 -0.16790 0.15756 0.000001000.00000 190 D102 -0.17250 0.14982 0.000001000.00000 191 D103 -0.01990 0.00694 0.000001000.00000 192 D104 0.00844 0.01770 0.000001000.00000 193 D105 -0.02353 0.00084 0.000001000.00000 194 D106 0.00480 0.01160 0.000001000.00000 195 D107 -0.00687 -0.00942 0.000001000.00000 196 D108 -0.00611 -0.00904 0.000001000.00000 RFO step: Lambda0=8.196828070D-07 Lambda=-1.01419938D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00433870 RMS(Int)= 0.00001141 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07770 0.00000 0.00000 0.00003 0.00003 2.07773 R2 2.63939 -0.00022 0.00000 0.00019 0.00019 2.63958 R3 2.63567 0.00021 0.00000 0.00010 0.00010 2.63577 R4 2.07773 0.00000 0.00000 -0.00003 -0.00003 2.07770 R5 2.63490 0.00016 0.00000 0.00030 0.00030 2.63520 R6 2.08317 -0.00002 0.00000 -0.00003 -0.00002 2.08315 R7 2.81516 -0.00009 0.00000 -0.00013 -0.00013 2.81504 R8 4.10930 -0.00010 0.00000 -0.00933 -0.00934 4.09996 R9 4.84927 -0.00014 0.00000 -0.01021 -0.01021 4.83906 R10 4.74084 -0.00011 0.00000 0.00302 0.00302 4.74386 R11 2.12396 0.00007 0.00000 -0.00026 -0.00025 2.12371 R12 2.12817 0.00000 0.00000 0.00020 0.00020 2.12837 R13 2.87644 -0.00004 0.00000 -0.00018 -0.00018 2.87626 R14 5.22200 0.00002 0.00000 -0.00118 -0.00116 5.22084 R15 6.29708 0.00003 0.00000 -0.00613 -0.00614 6.29094 R16 2.12812 0.00000 0.00000 0.00006 0.00006 2.12818 R17 2.12442 -0.00015 0.00000 0.00004 0.00004 2.12446 R18 2.81579 -0.00003 0.00000 -0.00044 -0.00043 2.81536 R19 2.08310 0.00002 0.00000 -0.00006 -0.00006 2.08303 R20 4.08812 0.00018 0.00000 0.01748 0.01748 4.10559 R21 2.06477 0.00005 0.00000 -0.00016 -0.00016 2.06461 R22 2.66495 0.00017 0.00000 0.00018 0.00018 2.66512 R23 2.81286 -0.00003 0.00000 -0.00030 -0.00030 2.81256 R24 2.06448 0.00000 0.00000 0.00029 0.00030 2.06477 R25 2.81161 -0.00002 0.00000 0.00078 0.00077 2.81237 R26 2.30652 0.00001 0.00000 -0.00004 -0.00004 2.30648 R27 2.66445 -0.00005 0.00000 -0.00038 -0.00038 2.66406 R28 2.66343 -0.00001 0.00000 0.00044 0.00044 2.66387 R29 2.30643 0.00008 0.00000 0.00000 0.00000 2.30643 A1 2.10151 0.00000 0.00000 -0.00050 -0.00050 2.10101 A2 2.10773 0.00001 0.00000 -0.00033 -0.00033 2.10740 A3 2.06128 -0.00001 0.00000 0.00061 0.00061 2.06189 A4 2.10132 -0.00001 0.00000 0.00039 0.00039 2.10171 A5 2.06176 0.00001 0.00000 -0.00083 -0.00082 2.06094 A6 2.10769 0.00000 0.00000 0.00038 0.00037 2.10807 A7 2.10307 0.00000 0.00000 0.00067 0.00066 2.10373 A8 2.08920 -0.00002 0.00000 -0.00148 -0.00150 2.08771 A9 1.61598 0.00006 0.00000 0.00372 0.00372 1.61970 A10 2.02231 -0.00001 0.00000 -0.00153 -0.00152 2.02079 A11 1.70492 -0.00002 0.00000 -0.00100 -0.00100 1.70393 A12 1.74059 0.00003 0.00000 0.00328 0.00327 1.74386 A13 0.99690 0.00001 0.00000 -0.00005 -0.00005 0.99685 A14 1.27334 0.00001 0.00000 -0.00121 -0.00122 1.27213 A15 1.92403 -0.00005 0.00000 0.00060 0.00060 1.92463 A16 1.87371 0.00001 0.00000 -0.00155 -0.00153 1.87218 A17 1.98113 0.00002 0.00000 0.00052 0.00051 1.98164 A18 1.85490 0.00003 0.00000 -0.00014 -0.00013 1.85477 A19 1.92073 0.00005 0.00000 0.00072 0.00071 1.92144 A20 1.90436 -0.00006 0.00000 -0.00026 -0.00027 1.90409 A21 2.35609 0.00004 0.00000 0.00174 0.00173 2.35782 A22 4.06318 -0.00002 0.00000 0.00191 0.00191 4.06509 A23 1.54154 0.00004 0.00000 -0.00007 -0.00007 1.54147 A24 1.90486 0.00001 0.00000 -0.00016 -0.00016 1.90470 A25 1.92030 0.00000 0.00000 0.00031 0.00030 1.92061 A26 1.98133 -0.00001 0.00000 -0.00041 -0.00042 1.98092 A27 1.85530 -0.00004 0.00000 -0.00033 -0.00033 1.85497 A28 1.87249 0.00003 0.00000 0.00066 0.00066 1.87315 A29 1.92459 0.00000 0.00000 -0.00005 -0.00005 1.92454 A30 2.08856 -0.00003 0.00000 0.00028 0.00028 2.08884 A31 2.10247 0.00002 0.00000 0.00127 0.00127 2.10374 A32 1.62002 0.00001 0.00000 0.00209 0.00209 1.62211 A33 2.02145 -0.00001 0.00000 -0.00011 -0.00012 2.02133 A34 1.74443 0.00000 0.00000 -0.00631 -0.00631 1.73811 A35 1.70232 0.00003 0.00000 0.00054 0.00054 1.70286 A36 1.56804 0.00002 0.00000 -0.00329 -0.00328 1.56476 A37 1.87570 -0.00005 0.00000 -0.00201 -0.00202 1.87368 A38 1.73428 0.00012 0.00000 0.00405 0.00405 1.73833 A39 2.19773 0.00002 0.00000 0.00188 0.00188 2.19961 A40 2.10194 0.00000 0.00000 -0.00078 -0.00078 2.10116 A41 1.86738 -0.00007 0.00000 -0.00021 -0.00020 1.86718 A42 1.87503 -0.00001 0.00000 0.00133 0.00133 1.87636 A43 1.56359 0.00001 0.00000 0.00456 0.00456 1.56814 A44 1.73692 0.00005 0.00000 -0.00189 -0.00189 1.73503 A45 2.31477 0.00000 0.00000 0.00235 0.00234 2.31711 A46 1.56456 0.00002 0.00000 -0.00460 -0.00460 1.55996 A47 2.19898 -0.00001 0.00000 -0.00222 -0.00222 2.19676 A48 1.86711 0.00001 0.00000 0.00022 0.00022 1.86733 A49 2.10254 -0.00002 0.00000 -0.00029 -0.00029 2.10224 A50 2.35390 0.00001 0.00000 -0.00021 -0.00021 2.35369 A51 1.90357 -0.00001 0.00000 -0.00036 -0.00036 1.90322 A52 2.02571 0.00000 0.00000 0.00057 0.00057 2.02628 A53 1.06488 -0.00002 0.00000 0.00313 0.00312 1.06800 A54 1.88347 0.00003 0.00000 0.00020 0.00020 1.88367 A55 1.39892 -0.00002 0.00000 0.00214 0.00213 1.40105 A56 2.21165 0.00005 0.00000 -0.00341 -0.00341 2.20824 A57 1.90313 0.00003 0.00000 0.00016 0.00016 1.90329 A58 2.35301 0.00001 0.00000 0.00031 0.00031 2.35332 A59 2.02705 -0.00004 0.00000 -0.00047 -0.00047 2.02658 D1 0.00117 -0.00001 0.00000 -0.00082 -0.00082 0.00035 D2 2.97543 0.00000 0.00000 -0.00119 -0.00119 2.97424 D3 -2.97138 -0.00003 0.00000 0.00063 0.00063 -2.97075 D4 0.00288 -0.00002 0.00000 0.00026 0.00026 0.00314 D5 2.70954 -0.00003 0.00000 0.00170 0.00170 2.71124 D6 -0.02062 0.00002 0.00000 -0.00226 -0.00226 -0.02287 D7 -1.77372 -0.00003 0.00000 -0.00436 -0.00436 -1.77809 D8 -0.60173 -0.00001 0.00000 0.00023 0.00023 -0.60149 D9 2.95130 0.00003 0.00000 -0.00372 -0.00373 2.94757 D10 1.19819 -0.00001 0.00000 -0.00583 -0.00583 1.19236 D11 -2.94859 -0.00005 0.00000 -0.00443 -0.00443 -2.95302 D12 0.59836 0.00002 0.00000 0.00253 0.00252 0.60088 D13 -1.19479 -0.00004 0.00000 -0.00324 -0.00323 -1.19803 D14 0.02503 -0.00004 0.00000 -0.00480 -0.00480 0.02023 D15 -2.71121 0.00003 0.00000 0.00216 0.00215 -2.70905 D16 1.77883 -0.00003 0.00000 -0.00361 -0.00360 1.77523 D17 1.70355 0.00005 0.00000 0.00392 0.00393 1.70748 D18 1.33308 0.00004 0.00000 0.00199 0.00200 1.33508 D19 -1.82857 -0.00002 0.00000 -0.00280 -0.00280 -1.83137 D20 -2.19905 -0.00003 0.00000 -0.00474 -0.00472 -2.20377 D21 -2.73854 -0.00004 0.00000 -0.00822 -0.00821 -2.74675 D22 1.53132 -0.00005 0.00000 -0.00751 -0.00752 1.52380 D23 -0.57472 0.00000 0.00000 -0.00644 -0.00643 -0.58115 D24 0.79029 0.00003 0.00000 -0.00207 -0.00207 0.78822 D25 -1.22304 0.00001 0.00000 -0.00136 -0.00137 -1.22441 D26 2.95411 0.00007 0.00000 -0.00028 -0.00029 2.95382 D27 -1.01662 0.00004 0.00000 -0.00224 -0.00224 -1.01886 D28 -3.02994 0.00003 0.00000 -0.00153 -0.00154 -3.03148 D29 1.14720 0.00008 0.00000 -0.00045 -0.00046 1.14674 D30 1.03431 0.00000 0.00000 0.00514 0.00515 1.03946 D31 -1.19724 0.00001 0.00000 0.00542 0.00542 -1.19182 D32 2.97657 0.00003 0.00000 0.00502 0.00503 2.98159 D33 -3.13273 0.00001 0.00000 0.00638 0.00637 -3.12635 D34 0.91890 0.00002 0.00000 0.00666 0.00665 0.92555 D35 -1.19047 0.00003 0.00000 0.00626 0.00625 -1.18422 D36 -1.07282 0.00000 0.00000 0.00531 0.00532 -1.06750 D37 2.97881 0.00001 0.00000 0.00559 0.00559 2.98440 D38 0.86943 0.00003 0.00000 0.00520 0.00520 0.87463 D39 0.01150 0.00001 0.00000 0.00829 0.00830 0.01980 D40 1.98415 0.00005 0.00000 0.00492 0.00491 1.98906 D41 1.43874 -0.00003 0.00000 -0.00198 -0.00198 1.43676 D42 -2.81931 -0.00003 0.00000 -0.00358 -0.00356 -2.82287 D43 -0.75960 -0.00006 0.00000 -0.00359 -0.00359 -0.76318 D44 2.08900 0.00001 0.00000 0.00712 0.00713 2.09613 D45 -2.16476 -0.00003 0.00000 0.00680 0.00681 -2.15795 D46 0.00140 -0.00003 0.00000 0.00666 0.00667 0.00807 D47 -2.02857 0.00000 0.00000 0.00884 0.00884 -2.01973 D48 0.00085 -0.00004 0.00000 0.00852 0.00852 0.00938 D49 2.16702 -0.00005 0.00000 0.00838 0.00838 2.17540 D50 0.00034 0.00003 0.00000 0.00893 0.00893 0.00926 D51 2.02976 -0.00001 0.00000 0.00861 0.00861 2.03837 D52 -2.08726 -0.00001 0.00000 0.00847 0.00847 -2.07879 D53 -0.54500 -0.00002 0.00000 0.00348 0.00347 -0.54153 D54 1.89921 -0.00011 0.00000 -0.00738 -0.00741 1.89180 D55 -2.52968 -0.00004 0.00000 0.00237 0.00238 -2.52729 D56 -0.71432 0.00007 0.00000 0.00482 0.00482 -0.70949 D57 1.72441 0.00009 0.00000 0.00519 0.00519 1.72960 D58 0.57365 0.00004 0.00000 -0.00416 -0.00416 0.56949 D59 -2.96093 0.00001 0.00000 -0.00007 -0.00007 -2.96100 D60 -1.15520 0.00004 0.00000 -0.00289 -0.00288 -1.15808 D61 -1.53230 0.00001 0.00000 -0.00415 -0.00416 -1.53646 D62 1.21630 -0.00002 0.00000 -0.00007 -0.00007 1.21624 D63 3.02204 0.00000 0.00000 -0.00288 -0.00288 3.01916 D64 2.73748 0.00003 0.00000 -0.00410 -0.00411 2.73338 D65 -0.79710 0.00000 0.00000 -0.00001 -0.00002 -0.79711 D66 1.00864 0.00003 0.00000 -0.00283 -0.00283 1.00581 D67 1.19383 0.00004 0.00000 0.00729 0.00729 1.20112 D68 -1.03830 0.00002 0.00000 0.00705 0.00705 -1.03125 D69 -2.97999 0.00005 0.00000 0.00625 0.00625 -2.97373 D70 -2.98135 0.00001 0.00000 0.00704 0.00704 -2.97431 D71 1.06970 -0.00001 0.00000 0.00681 0.00680 1.07651 D72 -0.87198 0.00003 0.00000 0.00601 0.00600 -0.86598 D73 -0.92210 0.00001 0.00000 0.00553 0.00554 -0.91656 D74 3.12895 -0.00001 0.00000 0.00530 0.00530 3.13425 D75 1.18727 0.00003 0.00000 0.00450 0.00450 1.19177 D76 0.00237 -0.00001 0.00000 -0.00634 -0.00633 -0.00396 D77 1.79366 -0.00001 0.00000 -0.00027 -0.00028 1.79338 D78 -1.84918 -0.00006 0.00000 -0.00485 -0.00484 -1.85402 D79 -1.79479 -0.00001 0.00000 -0.00124 -0.00124 -1.79603 D80 -1.79992 -0.00001 0.00000 -0.00496 -0.00496 -1.80488 D81 -0.00350 -0.00001 0.00000 0.00482 0.00482 0.00132 D82 2.63685 -0.00006 0.00000 0.00025 0.00026 2.63710 D83 1.85133 0.00008 0.00000 -0.00268 -0.00268 1.84865 D84 1.84619 0.00008 0.00000 -0.00639 -0.00641 1.83979 D85 -2.64057 0.00008 0.00000 0.00338 0.00337 -2.63719 D86 -0.00022 0.00003 0.00000 -0.00119 -0.00119 -0.00141 D87 1.93990 -0.00008 0.00000 0.00112 0.00110 1.94100 D88 -1.20112 -0.00009 0.00000 0.00039 0.00038 -1.20075 D89 2.78609 0.00006 0.00000 -0.00381 -0.00381 2.78228 D90 -2.67868 0.00003 0.00000 -0.00049 -0.00049 -2.67918 D91 0.46348 0.00001 0.00000 -0.00122 -0.00122 0.46226 D92 -0.82677 -0.00001 0.00000 -0.00155 -0.00156 -0.82833 D93 -0.00836 -0.00005 0.00000 0.00176 0.00176 -0.00659 D94 3.13381 -0.00007 0.00000 0.00103 0.00104 3.13484 D95 1.20384 0.00000 0.00000 -0.00102 -0.00102 1.20282 D96 -1.93976 -0.00001 0.00000 -0.00052 -0.00052 -1.94028 D97 0.79743 0.00000 0.00000 -0.00092 -0.00091 0.79652 D98 -2.34617 -0.00002 0.00000 -0.00042 -0.00041 -2.34658 D99 -3.13086 0.00001 0.00000 -0.00025 -0.00026 -3.13111 D100 0.00873 0.00000 0.00000 0.00025 0.00025 0.00898 D101 -0.45723 -0.00003 0.00000 -0.00519 -0.00520 -0.46242 D102 2.68236 -0.00005 0.00000 -0.00469 -0.00469 2.67767 D103 1.60625 -0.00004 0.00000 -0.00122 -0.00122 1.60503 D104 -0.01395 -0.00003 0.00000 0.00086 0.00086 -0.01310 D105 -1.53692 -0.00005 0.00000 -0.00082 -0.00083 -1.53775 D106 3.12605 -0.00004 0.00000 0.00125 0.00126 3.12731 D107 0.01381 0.00005 0.00000 -0.00160 -0.00160 0.01221 D108 -3.12823 0.00006 0.00000 -0.00102 -0.00103 -3.12926 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.019441 0.001800 NO RMS Displacement 0.004340 0.001200 NO Predicted change in Energy=-4.674998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.049232 1.574333 1.171354 2 6 0 0.820803 0.946983 1.412897 3 6 0 0.667650 -0.205116 2.187674 4 1 0 -0.324047 -0.495787 2.563026 5 6 0 1.754237 -1.072360 2.296361 6 1 0 1.630352 -2.072011 2.744171 7 6 0 3.137657 -0.520266 2.316538 8 1 0 3.875153 -1.305919 1.997456 9 1 0 3.383423 -0.273163 3.387546 10 6 0 3.305429 0.730616 1.465782 11 1 0 3.641824 1.581326 2.122605 12 1 0 4.121844 0.575045 0.708734 13 6 0 2.049915 1.161899 0.789572 14 1 0 2.161451 1.951515 0.028574 15 1 0 0.979563 0.038041 -1.074948 16 6 0 1.778853 -0.510243 -0.570795 17 6 0 1.621047 -1.670604 0.215124 18 1 0 0.676496 -2.178355 0.424545 19 6 0 2.885988 -2.446722 0.103610 20 8 0 3.288453 -3.506537 0.555856 21 8 0 3.783378 -1.746754 -0.728351 22 6 0 3.141978 -0.569984 -1.165336 23 8 0 3.787175 0.147794 -1.912436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099487 0.000000 3 C 2.171005 1.396806 0.000000 4 H 2.509516 2.171420 1.099474 0.000000 5 C 3.394573 2.393648 1.394488 2.173203 0.000000 6 H 4.311679 3.397349 2.172966 2.517334 1.102353 7 C 3.981840 2.887421 2.493363 3.470555 1.489653 8 H 4.937519 3.840095 3.396473 4.313869 2.154572 9 H 4.484179 3.457602 2.969805 3.804566 2.117462 10 C 3.471642 2.494590 2.890433 3.985111 2.519282 11 H 3.811670 2.977287 3.470060 4.498500 3.261169 12 H 4.313985 3.395740 3.837625 4.934676 3.292425 13 C 2.173080 1.394789 2.394592 3.395402 2.711042 14 H 2.517009 2.173193 3.397677 4.311663 3.801645 15 H 2.909379 2.653442 3.286505 3.901183 3.633020 16 C 3.274513 2.641287 2.989485 3.774020 2.921843 17 C 3.772774 2.987777 2.635825 3.267450 2.169605 18 H 3.894493 3.281067 2.646200 2.899176 2.426613 19 C 5.091608 4.182876 3.780098 4.489899 2.824516 20 O 6.110173 5.163105 4.520047 5.113072 3.362796 21 O 5.415478 4.540706 4.537358 5.410086 3.704202 22 C 4.499115 3.786334 4.183073 5.091122 3.763184 23 O 5.124724 4.527240 5.163999 6.111146 4.830692 6 7 8 9 10 6 H 0.000000 7 C 2.205165 0.000000 8 H 2.486687 1.123817 0.000000 9 H 2.592883 1.126285 1.800204 0.000000 10 C 3.506405 1.522051 2.180536 2.169523 0.000000 11 H 4.216543 2.169903 2.899360 2.259640 1.126182 12 H 4.166226 2.180220 2.293400 2.905297 1.124213 13 C 3.801929 2.518826 3.298576 3.253784 1.489826 14 H 4.883164 3.506773 4.174224 4.210119 2.205640 15 H 4.411521 4.058479 4.430613 5.078310 3.513491 16 C 3.667447 3.191103 3.409323 4.277769 2.831573 17 C 2.560721 2.835370 2.896670 3.888839 3.188596 18 H 2.510341 3.519405 3.669686 4.442587 4.056794 19 C 2.947811 2.944762 2.422092 3.969387 3.482372 20 O 3.097723 3.469951 2.695393 4.299092 4.333788 21 O 4.098747 3.345532 2.762749 4.389993 3.343653 22 C 4.452566 3.482232 3.329024 4.568931 2.939567 23 O 5.591369 4.330404 4.172323 5.331982 3.461808 11 12 13 14 15 11 H 0.000000 12 H 1.800570 0.000000 13 C 2.118271 2.154953 0.000000 14 H 2.591045 2.490066 1.102294 0.000000 15 H 4.437759 3.652919 2.425932 2.505195 0.000000 16 C 3.885836 2.881779 2.172586 2.562397 1.092543 17 C 4.277508 3.397142 2.921813 3.666959 2.235007 18 H 5.080529 4.419547 3.629990 4.406553 2.693092 19 C 4.568676 3.320329 3.767188 4.458147 3.346266 20 O 5.335346 4.168599 4.835587 5.598079 4.533710 21 O 4.384530 2.751458 3.710694 4.108622 3.341706 22 C 3.960876 2.404863 2.830846 2.957163 2.248088 23 O 4.284589 2.676767 3.368580 3.108683 2.931913 16 17 18 19 20 16 C 0.000000 17 C 1.410323 0.000000 18 H 2.233493 1.092632 0.000000 19 C 2.330348 1.488244 2.248749 0.000000 20 O 3.539211 2.503396 2.933194 1.220538 0.000000 21 O 2.360488 2.360429 3.341881 1.409761 2.234049 22 C 1.488341 2.330294 3.345621 2.279891 3.406949 23 O 2.503272 3.539095 4.533076 3.407065 4.437941 21 22 23 21 O 0.000000 22 C 1.409659 0.000000 23 O 2.234140 1.220509 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.923607 1.246718 -1.388134 2 6 0 -2.311041 0.693784 -0.661566 3 6 0 -2.306691 -0.703013 -0.659280 4 1 0 -2.915281 -1.262781 -1.383932 5 6 0 -1.366636 -1.355243 0.137896 6 1 0 -1.206091 -2.441405 0.039614 7 6 0 -0.963680 -0.755986 1.440809 8 1 0 0.044670 -1.142502 1.751940 9 1 0 -1.694390 -1.120298 2.216603 10 6 0 -0.961169 0.766052 1.435002 11 1 0 -1.683240 1.139313 2.214474 12 1 0 0.051978 1.150816 1.733912 13 6 0 -1.372861 1.355782 0.130277 14 1 0 -1.216562 2.441722 0.023707 15 1 0 -0.063506 1.346398 -1.911940 16 6 0 0.293094 0.704594 -1.102882 17 6 0 0.291870 -0.705726 -1.100921 18 1 0 -0.065543 -1.346693 -1.910404 19 6 0 1.424396 -1.140391 -0.238759 20 8 0 1.883051 -2.219280 0.100865 21 8 0 2.078286 -0.000307 0.271204 22 6 0 1.425286 1.139500 -0.240237 23 8 0 1.883183 2.218661 0.099446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201812 0.8813207 0.6755838 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 470.5797380562 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001473 0.000062 -0.001438 Ang= 0.24 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) = -0.504103267053E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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 1 0.000014130 0.000030091 0.000019989 2 6 0.000268759 -0.000157486 -0.000621487 3 6 0.000131950 0.000093997 -0.000159939 4 1 0.000008100 0.000022443 -0.000006092 5 6 -0.000089290 -0.000098167 0.000105735 6 1 -0.000129390 0.000006638 -0.000162892 7 6 0.000149225 0.000128593 0.000130926 8 1 0.000021870 -0.000035630 -0.000177696 9 1 0.000020770 -0.000058937 0.000019784 10 6 -0.000000724 -0.000004565 0.000009575 11 1 0.000012797 0.000008387 -0.000029827 12 1 -0.000038620 0.000092648 0.000172540 13 6 -0.000197689 -0.000217539 0.000216855 14 1 -0.000126677 -0.000065761 0.000030174 15 1 -0.000010990 0.000027383 0.000149130 16 6 0.000128458 0.000045849 0.000309377 17 6 -0.000022748 0.000194616 -0.000167579 18 1 0.000080187 -0.000016505 0.000193314 19 6 0.000063855 0.000111593 -0.000043059 20 8 -0.000036147 0.000010235 -0.000066338 21 8 -0.000043148 0.000008881 0.000101904 22 6 -0.000237315 -0.000063621 0.000153955 23 8 0.000032639 -0.000063144 -0.000178348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621487 RMS 0.000137478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506875 RMS 0.000069821 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 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03160 -0.00040 0.00249 0.00550 0.00769 Eigenvalues --- 0.00895 0.01048 0.01158 0.01398 0.01529 Eigenvalues --- 0.01696 0.01754 0.02083 0.02280 0.02358 Eigenvalues --- 0.02531 0.02754 0.02812 0.02900 0.03135 Eigenvalues --- 0.03205 0.03362 0.03763 0.03815 0.03980 Eigenvalues --- 0.04150 0.04261 0.04974 0.06573 0.07316 Eigenvalues --- 0.08056 0.08464 0.08542 0.10651 0.10930 Eigenvalues --- 0.11088 0.12039 0.14017 0.14544 0.19041 Eigenvalues --- 0.22414 0.25559 0.27955 0.28876 0.30547 Eigenvalues --- 0.31055 0.31913 0.32828 0.32966 0.34166 Eigenvalues --- 0.34440 0.35232 0.36163 0.36538 0.37693 Eigenvalues --- 0.40675 0.42570 0.45847 0.48573 0.50076 Eigenvalues --- 0.63226 1.16751 1.180751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 R9 D101 D85 1 0.50497 0.38072 0.18643 0.17593 -0.16824 D102 D58 D61 D64 D8 1 0.16355 -0.16038 -0.15547 -0.15245 0.14257 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00273 0.00028 -0.00010 -0.03160 2 R2 -0.02875 0.08526 0.00014 -0.00040 3 R3 0.05058 -0.08664 0.00007 0.00249 4 R4 -0.00273 0.00043 -0.00006 0.00550 5 R5 0.05278 -0.08599 0.00007 0.00769 6 R6 0.01303 -0.01093 0.00006 0.00895 7 R7 0.01927 -0.01324 -0.00001 0.01048 8 R8 -0.26707 0.38072 -0.00004 0.01158 9 R9 -0.07287 0.18643 0.00010 0.01398 10 R10 0.07465 0.00304 -0.00004 0.01529 11 R11 0.01023 0.00349 0.00001 0.01696 12 R12 -0.00300 0.00183 0.00010 0.01754 13 R13 0.00847 0.00154 0.00000 0.02083 14 R14 0.25154 0.05823 -0.00003 0.02280 15 R15 0.21522 0.03824 0.00003 0.02358 16 R16 -0.00269 0.00008 0.00002 0.02531 17 R17 -0.00245 0.00212 -0.00005 0.02754 18 R18 0.03204 -0.01143 -0.00015 0.02812 19 R19 0.00695 -0.00197 -0.00017 0.02900 20 R20 -0.42006 0.50497 0.00015 0.03135 21 R21 0.01230 -0.00452 0.00016 0.03205 22 R22 0.05833 -0.11091 -0.00004 0.03362 23 R23 0.00185 0.01336 0.00016 0.03763 24 R24 0.01116 -0.00791 0.00024 0.03815 25 R25 0.00788 0.00927 -0.00002 0.03980 26 R26 0.00015 -0.00318 0.00014 0.04150 27 R27 -0.00335 0.00366 -0.00021 0.04261 28 R28 -0.00036 0.00643 0.00021 0.04974 29 R29 0.00015 -0.00493 0.00005 0.06573 30 A1 0.02432 -0.03152 -0.00003 0.07316 31 A2 -0.00679 0.01607 0.00004 0.08056 32 A3 -0.01275 0.01597 0.00002 0.08464 33 A4 0.02285 -0.03533 0.00004 0.08542 34 A5 -0.01047 0.01389 -0.00007 0.10651 35 A6 -0.00742 0.01822 -0.00002 0.10930 36 A7 -0.00784 0.01740 -0.00001 0.11088 37 A8 -0.03844 0.02200 -0.00011 0.12039 38 A9 0.02191 -0.01547 -0.00003 0.14017 39 A10 -0.01318 0.01208 -0.00006 0.14544 40 A11 0.09237 -0.08687 0.00000 0.19041 41 A12 0.03554 -0.02727 -0.00003 0.22414 42 A13 -0.09659 0.10203 -0.00006 0.25559 43 A14 -0.08397 0.08161 0.00005 0.27955 44 A15 -0.00406 0.00557 0.00020 0.28876 45 A16 -0.00485 -0.00908 0.00025 0.30547 46 A17 -0.01813 0.01868 0.00000 0.31055 47 A18 -0.00214 -0.00989 -0.00007 0.31913 48 A19 0.01061 -0.00280 -0.00012 0.32828 49 A20 0.01953 -0.00468 0.00005 0.32966 50 A21 -0.01906 -0.01902 0.00008 0.34166 51 A22 0.08429 -0.04822 0.00000 0.34440 52 A23 -0.05174 0.01945 -0.00018 0.35232 53 A24 0.00467 -0.00495 -0.00009 0.36163 54 A25 -0.00181 -0.00114 0.00006 0.36538 55 A26 -0.00617 0.01270 0.00032 0.37693 56 A27 0.00653 0.00189 -0.00001 0.40675 57 A28 -0.00008 -0.00952 0.00006 0.42570 58 A29 -0.00213 0.00006 -0.00031 0.45847 59 A30 -0.05166 0.04310 0.00003 0.48573 60 A31 -0.01661 0.00520 -0.00011 0.50076 61 A32 0.06345 -0.06944 -0.00040 0.63226 62 A33 0.00945 0.01150 0.00010 1.16751 63 A34 0.08489 -0.08477 -0.00004 1.18075 64 A35 -0.00025 0.00277 0.000001000.00000 65 A36 0.10383 -0.07185 0.000001000.00000 66 A37 -0.01349 0.02213 0.000001000.00000 67 A38 0.06224 -0.05893 0.000001000.00000 68 A39 -0.04732 0.02932 0.000001000.00000 69 A40 -0.02675 0.01577 0.000001000.00000 70 A41 -0.00567 0.01073 0.000001000.00000 71 A42 0.04253 -0.04285 0.000001000.00000 72 A43 0.07027 -0.09057 0.000001000.00000 73 A44 0.04242 -0.03163 0.000001000.00000 74 A45 0.04678 -0.05796 0.000001000.00000 75 A46 0.03075 -0.02090 0.000001000.00000 76 A47 -0.05226 0.04950 0.000001000.00000 77 A48 -0.00826 0.02486 0.000001000.00000 78 A49 -0.02001 0.01177 0.000001000.00000 79 A50 -0.00107 0.00772 0.000001000.00000 80 A51 -0.00161 -0.01543 0.000001000.00000 81 A52 0.00268 0.00770 0.000001000.00000 82 A53 -0.03820 0.02462 0.000001000.00000 83 A54 0.01703 -0.01068 0.000001000.00000 84 A55 -0.03605 0.01153 0.000001000.00000 85 A56 0.02667 -0.03500 0.000001000.00000 86 A57 -0.00137 -0.00930 0.000001000.00000 87 A58 -0.00205 0.01118 0.000001000.00000 88 A59 0.00343 -0.00188 0.000001000.00000 89 D1 -0.00680 0.01011 0.000001000.00000 90 D2 0.02545 -0.00946 0.000001000.00000 91 D3 -0.03742 0.00503 0.000001000.00000 92 D4 -0.00517 -0.01455 0.000001000.00000 93 D5 -0.15975 0.14231 0.000001000.00000 94 D6 0.00327 -0.02827 0.000001000.00000 95 D7 -0.03242 0.00998 0.000001000.00000 96 D8 -0.12585 0.14257 0.000001000.00000 97 D9 0.03717 -0.02801 0.000001000.00000 98 D10 0.00148 0.01024 0.000001000.00000 99 D11 -0.04053 0.05192 0.000001000.00000 100 D12 0.12724 -0.09347 0.000001000.00000 101 D13 0.07981 -0.05652 0.000001000.00000 102 D14 -0.00512 0.02690 0.000001000.00000 103 D15 0.16265 -0.11849 0.000001000.00000 104 D16 0.11522 -0.08154 0.000001000.00000 105 D17 0.08088 -0.06782 0.000001000.00000 106 D18 0.07067 -0.05219 0.000001000.00000 107 D19 -0.08655 0.07444 0.000001000.00000 108 D20 -0.09676 0.09007 0.000001000.00000 109 D21 -0.10021 0.04966 0.000001000.00000 110 D22 -0.09288 0.06354 0.000001000.00000 111 D23 -0.10280 0.06412 0.000001000.00000 112 D24 0.05825 -0.09014 0.000001000.00000 113 D25 0.06559 -0.07626 0.000001000.00000 114 D26 0.05566 -0.07568 0.000001000.00000 115 D27 -0.06316 0.02082 0.000001000.00000 116 D28 -0.05583 0.03470 0.000001000.00000 117 D29 -0.06576 0.03528 0.000001000.00000 118 D30 -0.01311 -0.00938 0.000001000.00000 119 D31 0.00492 -0.01629 0.000001000.00000 120 D32 0.00776 -0.00789 0.000001000.00000 121 D33 -0.00419 -0.00659 0.000001000.00000 122 D34 0.01384 -0.01350 0.000001000.00000 123 D35 0.01669 -0.00511 0.000001000.00000 124 D36 0.01559 -0.02401 0.000001000.00000 125 D37 0.03362 -0.03092 0.000001000.00000 126 D38 0.03646 -0.02253 0.000001000.00000 127 D39 -0.00485 -0.00936 0.000001000.00000 128 D40 0.03185 -0.01698 0.000001000.00000 129 D41 -0.02750 0.02081 0.000001000.00000 130 D42 -0.03645 0.00744 0.000001000.00000 131 D43 -0.00891 -0.00522 0.000001000.00000 132 D44 -0.02584 0.05028 0.000001000.00000 133 D45 -0.01629 0.04905 0.000001000.00000 134 D46 -0.02501 0.05759 0.000001000.00000 135 D47 -0.03635 0.06922 0.000001000.00000 136 D48 -0.02679 0.06800 0.000001000.00000 137 D49 -0.03552 0.07654 0.000001000.00000 138 D50 -0.02162 0.05300 0.000001000.00000 139 D51 -0.01206 0.05177 0.000001000.00000 140 D52 -0.02079 0.06032 0.000001000.00000 141 D53 -0.01531 0.00066 0.000001000.00000 142 D54 -0.04266 0.01091 0.000001000.00000 143 D55 -0.01335 -0.00941 0.000001000.00000 144 D56 0.07589 -0.07244 0.000001000.00000 145 D57 0.05528 -0.06741 0.000001000.00000 146 D58 0.13759 -0.16038 0.000001000.00000 147 D59 -0.02306 0.00053 0.000001000.00000 148 D60 0.02495 -0.03850 0.000001000.00000 149 D61 0.13562 -0.15547 0.000001000.00000 150 D62 -0.02504 0.00544 0.000001000.00000 151 D63 0.02297 -0.03359 0.000001000.00000 152 D64 0.12902 -0.15245 0.000001000.00000 153 D65 -0.03164 0.00846 0.000001000.00000 154 D66 0.01637 -0.03057 0.000001000.00000 155 D67 -0.01082 -0.00713 0.000001000.00000 156 D68 0.00255 -0.01571 0.000001000.00000 157 D69 -0.01216 -0.01048 0.000001000.00000 158 D70 -0.03585 0.00777 0.000001000.00000 159 D71 -0.02248 -0.00082 0.000001000.00000 160 D72 -0.03718 0.00441 0.000001000.00000 161 D73 -0.00571 0.00016 0.000001000.00000 162 D74 0.00765 -0.00843 0.000001000.00000 163 D75 -0.00705 -0.00319 0.000001000.00000 164 D76 0.00218 0.01545 0.000001000.00000 165 D77 0.10451 -0.11545 0.000001000.00000 166 D78 -0.05948 0.05820 0.000001000.00000 167 D79 -0.10178 0.07860 0.000001000.00000 168 D80 -0.09981 0.08319 0.000001000.00000 169 D81 0.00054 -0.05230 0.000001000.00000 170 D82 -0.16345 0.12135 0.000001000.00000 171 D83 0.06431 -0.03734 0.000001000.00000 172 D84 0.06628 -0.03275 0.000001000.00000 173 D85 0.16663 -0.16824 0.000001000.00000 174 D86 0.00265 0.00541 0.000001000.00000 175 D87 0.01059 0.00650 0.000001000.00000 176 D88 0.00985 0.01623 0.000001000.00000 177 D89 0.16133 -0.13412 0.000001000.00000 178 D90 0.16482 -0.11042 0.000001000.00000 179 D91 0.16408 -0.10069 0.000001000.00000 180 D92 -0.00110 -0.02124 0.000001000.00000 181 D93 0.00239 0.00246 0.000001000.00000 182 D94 0.00165 0.01219 0.000001000.00000 183 D95 -0.06275 0.05241 0.000001000.00000 184 D96 -0.06738 0.04002 0.000001000.00000 185 D97 -0.06354 0.06524 0.000001000.00000 186 D98 -0.06817 0.05286 0.000001000.00000 187 D99 -0.00222 0.00076 0.000001000.00000 188 D100 -0.00685 -0.01162 0.000001000.00000 189 D101 -0.16702 0.17593 0.000001000.00000 190 D102 -0.17165 0.16355 0.000001000.00000 191 D103 -0.01958 0.01639 0.000001000.00000 192 D104 0.00816 0.01336 0.000001000.00000 193 D105 -0.02324 0.00662 0.000001000.00000 194 D106 0.00450 0.00358 0.000001000.00000 195 D107 -0.00651 -0.00987 0.000001000.00000 196 D108 -0.00593 -0.01756 0.000001000.00000 RFO step: Lambda0=3.166367998D-07 Lambda=-4.45340023D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.03224960 RMS(Int)= 0.00078818 Iteration 2 RMS(Cart)= 0.00088626 RMS(Int)= 0.00031175 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00031175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00118 0.00118 2.07891 R2 2.63958 -0.00007 0.00000 -0.00321 -0.00304 2.63655 R3 2.63577 -0.00051 0.00000 -0.01338 -0.01340 2.62237 R4 2.07770 -0.00002 0.00000 -0.00076 -0.00076 2.07695 R5 2.63520 -0.00008 0.00000 0.00272 0.00291 2.63811 R6 2.08315 0.00000 0.00000 0.00005 -0.00010 2.08305 R7 2.81504 0.00011 0.00000 0.00646 0.00658 2.82162 R8 4.09996 -0.00012 0.00000 -0.08477 -0.08452 4.01544 R9 4.83906 -0.00005 0.00000 -0.06446 -0.06427 4.77479 R10 4.74386 -0.00013 0.00000 -0.07621 -0.07609 4.66777 R11 2.12371 0.00009 0.00000 0.00522 0.00488 2.12858 R12 2.12837 0.00001 0.00000 -0.00163 -0.00163 2.12673 R13 2.87626 -0.00002 0.00000 0.00260 0.00247 2.87873 R14 5.22084 0.00003 0.00000 0.17393 0.17385 5.39469 R15 6.29094 -0.00001 0.00000 0.15716 0.15695 6.44789 R16 2.12818 -0.00001 0.00000 -0.00203 -0.00203 2.12615 R17 2.12446 -0.00016 0.00000 -0.00176 -0.00169 2.12276 R18 2.81536 0.00003 0.00000 0.00212 0.00195 2.81732 R19 2.08303 -0.00008 0.00000 -0.00165 -0.00165 2.08138 R20 4.10559 -0.00027 0.00000 0.00097 0.00096 4.10655 R21 2.06461 -0.00005 0.00000 -0.00161 -0.00161 2.06300 R22 2.66512 -0.00025 0.00000 0.00098 0.00091 2.66603 R23 2.81256 -0.00012 0.00000 -0.01484 -0.01465 2.79790 R24 2.06477 -0.00003 0.00000 0.00364 0.00356 2.06834 R25 2.81237 -0.00004 0.00000 0.00532 0.00494 2.81732 R26 2.30648 -0.00005 0.00000 -0.00017 -0.00017 2.30631 R27 2.66406 -0.00015 0.00000 -0.00844 -0.00813 2.65593 R28 2.66387 -0.00007 0.00000 0.00110 0.00109 2.66496 R29 2.30643 0.00009 0.00000 0.00081 0.00081 2.30724 A1 2.10101 -0.00002 0.00000 -0.00171 -0.00167 2.09933 A2 2.10740 -0.00004 0.00000 -0.00141 -0.00143 2.10597 A3 2.06189 0.00007 0.00000 0.00752 0.00713 2.06902 A4 2.10171 -0.00002 0.00000 0.00101 0.00102 2.10273 A5 2.06094 -0.00001 0.00000 -0.00460 -0.00466 2.05628 A6 2.10807 0.00002 0.00000 0.00218 0.00221 2.11028 A7 2.10373 0.00005 0.00000 -0.00516 -0.00499 2.09873 A8 2.08771 -0.00002 0.00000 -0.00179 -0.00195 2.08576 A9 1.61970 -0.00013 0.00000 -0.00818 -0.00828 1.61142 A10 2.02079 -0.00001 0.00000 0.00089 0.00074 2.02153 A11 1.70393 0.00003 0.00000 0.00697 0.00696 1.71088 A12 1.74386 0.00005 0.00000 0.01665 0.01676 1.76061 A13 0.99685 -0.00004 0.00000 -0.01282 -0.01284 0.98402 A14 1.27213 -0.00003 0.00000 -0.00470 -0.00463 1.26750 A15 1.92463 -0.00003 0.00000 0.00523 0.00573 1.93037 A16 1.87218 0.00003 0.00000 -0.01593 -0.01492 1.85726 A17 1.98164 -0.00005 0.00000 -0.00364 -0.00424 1.97740 A18 1.85477 0.00004 0.00000 0.01695 0.01721 1.87198 A19 1.92144 0.00002 0.00000 -0.01777 -0.01803 1.90341 A20 1.90409 -0.00001 0.00000 0.01703 0.01617 1.92027 A21 2.35782 0.00000 0.00000 -0.01253 -0.01340 2.34442 A22 4.06509 0.00005 0.00000 0.02213 0.02220 4.08729 A23 1.54147 -0.00003 0.00000 -0.00950 -0.01016 1.53131 A24 1.90470 0.00003 0.00000 0.01126 0.01116 1.91587 A25 1.92061 0.00001 0.00000 -0.01287 -0.01283 1.90778 A26 1.98092 -0.00005 0.00000 0.00049 0.00011 1.98103 A27 1.85497 -0.00005 0.00000 -0.01111 -0.01111 1.84386 A28 1.87315 0.00004 0.00000 0.01741 0.01745 1.89060 A29 1.92454 0.00001 0.00000 -0.00492 -0.00488 1.91965 A30 2.08884 0.00011 0.00000 0.01771 0.01723 2.10607 A31 2.10374 -0.00011 0.00000 -0.01596 -0.01575 2.08798 A32 1.62211 -0.00012 0.00000 -0.02696 -0.02678 1.59533 A33 2.02133 0.00002 0.00000 0.00586 0.00590 2.02724 A34 1.73811 0.00009 0.00000 -0.01332 -0.01305 1.72506 A35 1.70286 -0.00001 0.00000 0.02104 0.02083 1.72368 A36 1.56476 -0.00005 0.00000 -0.03719 -0.03728 1.52749 A37 1.87368 0.00005 0.00000 -0.01456 -0.01468 1.85900 A38 1.73833 0.00004 0.00000 0.04707 0.04710 1.78543 A39 2.19961 -0.00004 0.00000 0.00463 0.00398 2.20359 A40 2.10116 0.00001 0.00000 -0.00014 0.00026 2.10142 A41 1.86718 0.00001 0.00000 0.00134 0.00149 1.86867 A42 1.87636 -0.00001 0.00000 0.02037 0.02044 1.89679 A43 1.56814 -0.00003 0.00000 -0.00231 -0.00232 1.56582 A44 1.73503 0.00002 0.00000 0.01604 0.01603 1.75107 A45 2.31711 -0.00001 0.00000 0.02630 0.02637 2.34347 A46 1.55996 0.00002 0.00000 0.01183 0.01179 1.57176 A47 2.19676 0.00003 0.00000 -0.00245 -0.00253 2.19423 A48 1.86733 0.00000 0.00000 -0.00231 -0.00290 1.86444 A49 2.10224 -0.00002 0.00000 -0.01232 -0.01229 2.08996 A50 2.35369 -0.00001 0.00000 -0.00326 -0.00356 2.35013 A51 1.90322 0.00001 0.00000 -0.00189 -0.00139 1.90182 A52 2.02628 -0.00001 0.00000 0.00517 0.00488 2.03116 A53 1.06800 0.00003 0.00000 -0.03430 -0.03415 1.03385 A54 1.88367 -0.00005 0.00000 0.00094 0.00042 1.88409 A55 1.40105 0.00000 0.00000 -0.03214 -0.03221 1.36884 A56 2.20824 0.00001 0.00000 0.04796 0.04831 2.25654 A57 1.90329 0.00002 0.00000 0.00206 0.00200 1.90529 A58 2.35332 0.00002 0.00000 0.00361 0.00358 2.35690 A59 2.02658 -0.00005 0.00000 -0.00567 -0.00597 2.02060 D1 0.00035 0.00002 0.00000 0.01822 0.01831 0.01865 D2 2.97424 -0.00001 0.00000 0.00902 0.00924 2.98348 D3 -2.97075 -0.00006 0.00000 -0.01054 -0.01052 -2.98127 D4 0.00314 -0.00010 0.00000 -0.01974 -0.01959 -0.01645 D5 2.71124 -0.00002 0.00000 0.01388 0.01402 2.72526 D6 -0.02287 -0.00007 0.00000 -0.00887 -0.00862 -0.03150 D7 -1.77809 0.00003 0.00000 -0.01450 -0.01457 -1.79266 D8 -0.60149 0.00007 0.00000 0.04272 0.04294 -0.55856 D9 2.94757 0.00001 0.00000 0.01998 0.02029 2.96787 D10 1.19236 0.00012 0.00000 0.01435 0.01435 1.20671 D11 -2.95302 0.00006 0.00000 -0.00140 -0.00149 -2.95451 D12 0.60088 0.00000 0.00000 0.01516 0.01509 0.61597 D13 -1.19803 0.00003 0.00000 0.00096 0.00086 -1.19717 D14 0.02023 0.00002 0.00000 -0.01076 -0.01072 0.00951 D15 -2.70905 -0.00004 0.00000 0.00580 0.00586 -2.70320 D16 1.77523 -0.00001 0.00000 -0.00840 -0.00837 1.76685 D17 1.70748 -0.00013 0.00000 -0.00650 -0.00661 1.70087 D18 1.33508 -0.00013 0.00000 -0.01105 -0.01118 1.32390 D19 -1.83137 -0.00007 0.00000 -0.02299 -0.02315 -1.85452 D20 -2.20377 -0.00007 0.00000 -0.02754 -0.02772 -2.23149 D21 -2.74675 0.00014 0.00000 -0.01253 -0.01225 -2.75900 D22 1.52380 0.00009 0.00000 -0.02649 -0.02725 1.49656 D23 -0.58115 0.00011 0.00000 -0.03460 -0.03464 -0.61580 D24 0.78822 0.00006 0.00000 0.00463 0.00491 0.79313 D25 -1.22441 0.00002 0.00000 -0.00933 -0.01009 -1.23450 D26 2.95382 0.00004 0.00000 -0.01744 -0.01749 2.93633 D27 -1.01886 0.00000 0.00000 -0.01262 -0.01247 -1.03132 D28 -3.03148 -0.00004 0.00000 -0.02657 -0.02747 -3.05895 D29 1.14674 -0.00002 0.00000 -0.03469 -0.03486 1.11188 D30 1.03946 -0.00004 0.00000 -0.00293 -0.00301 1.03646 D31 -1.19182 -0.00006 0.00000 -0.00430 -0.00441 -1.19623 D32 2.98159 -0.00003 0.00000 0.00714 0.00700 2.98860 D33 -3.12635 -0.00001 0.00000 -0.00874 -0.00871 -3.13506 D34 0.92555 -0.00003 0.00000 -0.01011 -0.01011 0.91544 D35 -1.18422 0.00000 0.00000 0.00133 0.00131 -1.18291 D36 -1.06750 0.00000 0.00000 -0.00186 -0.00171 -1.06921 D37 2.98440 -0.00002 0.00000 -0.00323 -0.00311 2.98128 D38 0.87463 0.00001 0.00000 0.00821 0.00830 0.88293 D39 0.01980 -0.00002 0.00000 -0.01100 -0.01115 0.00865 D40 1.98906 0.00001 0.00000 0.00749 0.00753 1.99659 D41 1.43676 -0.00010 0.00000 -0.03254 -0.03274 1.40402 D42 -2.82287 -0.00006 0.00000 -0.03932 -0.03784 -2.86071 D43 -0.76318 -0.00003 0.00000 -0.01878 -0.01849 -0.78168 D44 2.09613 0.00000 0.00000 0.08620 0.08615 2.18227 D45 -2.15795 -0.00003 0.00000 0.07201 0.07187 -2.08608 D46 0.00807 -0.00004 0.00000 0.05596 0.05582 0.06389 D47 -2.01973 -0.00006 0.00000 0.07663 0.07686 -1.94286 D48 0.00938 -0.00009 0.00000 0.06244 0.06259 0.07197 D49 2.17540 -0.00010 0.00000 0.04639 0.04654 2.22194 D50 0.00926 0.00000 0.00000 0.09686 0.09659 0.10585 D51 2.03837 -0.00003 0.00000 0.08267 0.08231 2.12068 D52 -2.07879 -0.00004 0.00000 0.06662 0.06626 -2.01253 D53 -0.54153 0.00001 0.00000 -0.02020 -0.02018 -0.56171 D54 1.89180 -0.00002 0.00000 -0.05073 -0.05266 1.83914 D55 -2.52729 0.00003 0.00000 -0.02587 -0.02625 -2.55355 D56 -0.70949 0.00002 0.00000 0.04840 0.04833 -0.66116 D57 1.72960 0.00006 0.00000 0.05230 0.05220 1.78180 D58 0.56949 0.00000 0.00000 -0.06245 -0.06257 0.50692 D59 -2.96100 0.00002 0.00000 -0.04588 -0.04572 -3.00672 D60 -1.15808 0.00006 0.00000 -0.02721 -0.02717 -1.18525 D61 -1.53646 -0.00004 0.00000 -0.08890 -0.08909 -1.62555 D62 1.21624 -0.00002 0.00000 -0.07233 -0.07224 1.14400 D63 3.01916 0.00002 0.00000 -0.05365 -0.05369 2.96547 D64 2.73338 -0.00001 0.00000 -0.08284 -0.08301 2.65036 D65 -0.79711 0.00001 0.00000 -0.06627 -0.06616 -0.86327 D66 1.00581 0.00005 0.00000 -0.04760 -0.04761 0.95820 D67 1.20112 -0.00012 0.00000 -0.02539 -0.02495 1.17617 D68 -1.03125 -0.00007 0.00000 -0.01237 -0.01260 -1.04385 D69 -2.97373 -0.00011 0.00000 -0.02831 -0.02847 -3.00220 D70 -2.97431 -0.00002 0.00000 -0.01547 -0.01486 -2.98916 D71 1.07651 0.00003 0.00000 -0.00245 -0.00251 1.07400 D72 -0.86598 -0.00002 0.00000 -0.01839 -0.01837 -0.88435 D73 -0.91656 0.00002 0.00000 -0.00706 -0.00653 -0.92309 D74 3.13425 0.00007 0.00000 0.00596 0.00582 3.14007 D75 1.19177 0.00002 0.00000 -0.00998 -0.01004 1.18173 D76 -0.00396 0.00000 0.00000 0.00743 0.00749 0.00353 D77 1.79338 -0.00004 0.00000 0.01976 0.01984 1.81322 D78 -1.85402 -0.00003 0.00000 -0.01798 -0.01789 -1.87191 D79 -1.79603 0.00004 0.00000 0.06645 0.06662 -1.72940 D80 -1.80488 0.00004 0.00000 0.07121 0.07154 -1.73335 D81 0.00132 0.00000 0.00000 0.07878 0.07897 0.08029 D82 2.63710 0.00001 0.00000 0.04105 0.04124 2.67835 D83 1.84865 0.00007 0.00000 0.05497 0.05499 1.90364 D84 1.83979 0.00008 0.00000 0.05972 0.05990 1.89969 D85 -2.63719 0.00003 0.00000 0.06729 0.06734 -2.56986 D86 -0.00141 0.00005 0.00000 0.02956 0.02961 0.02820 D87 1.94100 0.00001 0.00000 -0.01802 -0.01784 1.92317 D88 -1.20075 -0.00002 0.00000 -0.05013 -0.04991 -1.25065 D89 2.78228 -0.00001 0.00000 -0.02634 -0.02560 2.75667 D90 -2.67918 -0.00001 0.00000 -0.03350 -0.03344 -2.71262 D91 0.46226 -0.00005 0.00000 -0.06561 -0.06551 0.39675 D92 -0.82833 -0.00006 0.00000 -0.01401 -0.01353 -0.84185 D93 -0.00659 -0.00006 0.00000 -0.02118 -0.02137 -0.02796 D94 3.13484 -0.00010 0.00000 -0.05329 -0.05344 3.08141 D95 1.20282 0.00001 0.00000 -0.07154 -0.07159 1.13123 D96 -1.94028 -0.00001 0.00000 -0.05657 -0.05650 -1.99677 D97 0.79652 0.00001 0.00000 -0.07659 -0.07669 0.71983 D98 -2.34658 -0.00002 0.00000 -0.06163 -0.06160 -2.40818 D99 -3.13111 0.00001 0.00000 -0.04374 -0.04376 3.10831 D100 0.00898 -0.00002 0.00000 -0.02877 -0.02868 -0.01970 D101 -0.46242 0.00004 0.00000 -0.07580 -0.07562 -0.53804 D102 2.67767 0.00001 0.00000 -0.06083 -0.06053 2.61714 D103 1.60503 0.00002 0.00000 0.00382 0.00363 1.60865 D104 -0.01310 -0.00002 0.00000 0.01543 0.01530 0.00221 D105 -1.53775 0.00000 0.00000 0.01562 0.01560 -1.52215 D106 3.12731 -0.00004 0.00000 0.02724 0.02728 -3.12860 D107 0.01221 0.00005 0.00000 0.00311 0.00328 0.01550 D108 -3.12926 0.00008 0.00000 0.02847 0.02844 -3.10081 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.194807 0.001800 NO RMS Displacement 0.032259 0.001200 NO Predicted change in Energy=-1.316041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.047509 1.562323 1.152825 2 6 0 0.820888 0.932925 1.397753 3 6 0 0.659314 -0.221236 2.164817 4 1 0 -0.337658 -0.521828 2.516461 5 6 0 1.751561 -1.082452 2.283939 6 1 0 1.623522 -2.083689 2.726881 7 6 0 3.131614 -0.515741 2.345169 8 1 0 3.891768 -1.289882 2.042439 9 1 0 3.324067 -0.263220 3.424875 10 6 0 3.312633 0.724385 1.479183 11 1 0 3.703253 1.572855 2.106390 12 1 0 4.105982 0.526889 0.708835 13 6 0 2.056440 1.173288 0.813506 14 1 0 2.161230 1.983736 0.075049 15 1 0 0.987902 0.081467 -1.023576 16 6 0 1.791812 -0.491671 -0.557705 17 6 0 1.640186 -1.646534 0.238329 18 1 0 0.697514 -2.165478 0.438411 19 6 0 2.902265 -2.429342 0.107812 20 8 0 3.319938 -3.469880 0.589812 21 8 0 3.768272 -1.756531 -0.771201 22 6 0 3.120419 -0.581396 -1.204920 23 8 0 3.733976 0.094741 -2.015524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100111 0.000000 3 C 2.169057 1.395200 0.000000 4 H 2.507463 2.170264 1.099074 0.000000 5 C 3.392773 2.390235 1.396025 2.175593 0.000000 6 H 4.308526 3.392751 2.171254 2.515932 1.102301 7 C 3.980811 2.887158 2.496303 3.473504 1.493136 8 H 4.944127 3.845360 3.406720 4.324657 2.163755 9 H 4.456718 3.435970 2.947951 3.781577 2.108471 10 C 3.478391 2.501782 2.899034 3.994198 2.519769 11 H 3.870091 3.036396 3.533799 4.569991 3.300193 12 H 4.303573 3.381023 3.815639 4.910526 3.257949 13 C 2.166353 1.387698 2.392216 3.391928 2.709886 14 H 2.493534 2.156447 3.388920 4.299161 3.801122 15 H 2.828733 2.572102 3.219542 3.827915 3.588529 16 C 3.244673 2.606911 2.961049 3.739793 2.902685 17 C 3.739168 2.944337 2.589390 3.219739 2.124880 18 H 3.868068 3.245868 2.600387 2.844549 2.385358 19 C 5.072140 4.159436 3.760030 4.465120 2.806021 20 O 6.081097 5.126666 4.484779 5.077499 3.321097 21 O 5.410809 4.541432 4.543452 5.402951 3.722282 22 C 4.493357 3.788789 4.188303 5.080406 3.781133 23 O 5.147024 4.564985 5.198907 6.123500 4.878640 6 7 8 9 10 6 H 0.000000 7 C 2.208734 0.000000 8 H 2.498706 1.126399 0.000000 9 H 2.587113 1.125420 1.813132 0.000000 10 C 3.506441 1.523356 2.170237 2.182020 0.000000 11 H 4.252129 2.178536 2.869649 2.292020 1.125110 12 H 4.129193 2.171189 2.263856 2.934712 1.123318 13 C 3.802146 2.520875 3.308460 3.238777 1.490859 14 H 4.885211 3.513186 4.193085 4.197896 2.209816 15 H 4.376967 4.037400 4.439987 5.036387 3.475848 16 C 3.653950 3.197238 3.436235 4.273282 2.817907 17 C 2.526712 2.818125 2.907170 3.860452 3.155639 18 H 2.470076 3.504597 3.680059 4.408665 4.034025 19 C 2.934992 2.953004 2.453623 3.984081 3.463387 20 O 3.060460 3.441465 2.681326 4.280218 4.287527 21 O 4.116256 3.414185 2.854748 4.475975 3.380352 22 C 4.467286 3.550714 3.412078 4.645181 2.991056 23 O 5.629385 4.444229 4.290588 5.467550 3.575885 11 12 13 14 15 11 H 0.000000 12 H 1.791478 0.000000 13 C 2.131477 2.151607 0.000000 14 H 2.583215 2.511205 1.101420 0.000000 15 H 4.403868 3.594728 2.389292 2.490442 0.000000 16 C 3.874697 2.827892 2.173094 2.581567 1.091693 17 C 4.255627 3.320436 2.907833 3.671104 2.236932 18 H 5.078558 4.351968 3.624187 4.414802 2.696386 19 C 4.544609 3.247994 3.767275 4.474982 3.353950 20 O 5.279783 4.075070 4.817205 5.599063 4.544609 21 O 4.401087 2.742000 3.745064 4.157923 3.342512 22 C 3.993152 2.421175 2.878370 3.022957 2.240514 23 O 4.379034 2.783393 3.461330 3.226814 2.919770 16 17 18 19 20 16 C 0.000000 17 C 1.410804 0.000000 18 H 2.234136 1.094516 0.000000 19 C 2.330362 1.490860 2.244959 0.000000 20 O 3.538600 2.503936 2.932830 1.220448 0.000000 21 O 2.356236 2.357965 3.325651 1.405457 2.233590 22 C 1.480586 2.325635 3.328712 2.277227 3.406495 23 O 2.498222 3.534946 4.511151 3.401660 4.434605 21 22 23 21 O 0.000000 22 C 1.410237 0.000000 23 O 2.230857 1.220938 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.852699 1.392575 -1.368020 2 6 0 -2.267719 0.789104 -0.658186 3 6 0 -2.308157 -0.604183 -0.718993 4 1 0 -2.909835 -1.111449 -1.486213 5 6 0 -1.405133 -1.317221 0.071585 6 1 0 -1.278206 -2.402746 -0.071910 7 6 0 -1.031675 -0.791048 1.418109 8 1 0 -0.045414 -1.220702 1.751967 9 1 0 -1.816960 -1.162408 2.133642 10 6 0 -0.955190 0.729474 1.470810 11 1 0 -1.621820 1.115885 2.290666 12 1 0 0.086248 1.039319 1.755845 13 6 0 -1.351776 1.389368 0.194126 14 1 0 -1.187803 2.477093 0.138518 15 1 0 -0.059731 1.422613 -1.815408 16 6 0 0.309524 0.740347 -1.047321 17 6 0 0.254195 -0.668825 -1.086572 18 1 0 -0.104227 -1.271084 -1.927277 19 6 0 1.378978 -1.168433 -0.245191 20 8 0 1.775297 -2.273388 0.088726 21 8 0 2.096889 -0.069488 0.257033 22 6 0 1.482384 1.106317 -0.221124 23 8 0 2.022546 2.154313 0.096082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235516 0.8765554 0.6728422 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 470.4955380596 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 -0.013583 0.002442 0.017663 Ang= -2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496470880946E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 1 -0.000142969 -0.000255727 -0.000284957 2 6 -0.008111797 0.000646998 0.008564164 3 6 -0.001961338 0.003112970 -0.000615602 4 1 -0.000040805 -0.000054758 0.000422920 5 6 0.003468761 -0.002107347 -0.002357103 6 1 0.000355435 -0.000182438 0.000586037 7 6 -0.001915900 0.000028744 -0.001392134 8 1 -0.001783531 0.000201224 0.001782200 9 1 0.001721512 0.000640390 -0.000615790 10 6 -0.000314334 -0.000466922 0.000447121 11 1 -0.001503800 0.000019399 0.000879742 12 1 0.000499336 0.000375702 -0.001337652 13 6 0.008503561 -0.001054434 -0.004566529 14 1 0.001432539 0.000273272 -0.000943399 15 1 -0.001072285 -0.001472918 -0.002270458 16 6 -0.003233934 0.005282462 0.001295740 17 6 -0.001016225 -0.005342015 0.003724505 18 1 0.000023577 -0.000035380 -0.001194169 19 6 -0.001293045 -0.000221407 0.001256520 20 8 0.000074714 -0.000811362 -0.000387523 21 8 0.002623250 -0.000028719 -0.000255716 22 6 0.003571667 0.000804465 -0.003860704 23 8 0.000115612 0.000647800 0.001122786 ------------------------------------------------------------------- Cartesian Forces: Max 0.008564164 RMS 0.002495209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009102574 RMS 0.001007466 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 12 14 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 --- -0.03336 -0.00185 0.00363 0.00605 0.00788 Eigenvalues --- 0.00951 0.01048 0.01183 0.01440 0.01527 Eigenvalues --- 0.01691 0.01771 0.02080 0.02279 0.02349 Eigenvalues --- 0.02530 0.02750 0.02843 0.02901 0.03155 Eigenvalues --- 0.03214 0.03358 0.03778 0.03881 0.03962 Eigenvalues --- 0.04164 0.04302 0.04963 0.06589 0.07320 Eigenvalues --- 0.08071 0.08458 0.08539 0.10667 0.10950 Eigenvalues --- 0.11088 0.12055 0.14017 0.14555 0.18975 Eigenvalues --- 0.22333 0.25554 0.27962 0.28850 0.30563 Eigenvalues --- 0.31065 0.31888 0.32825 0.32963 0.34170 Eigenvalues --- 0.34438 0.35244 0.36160 0.36538 0.37721 Eigenvalues --- 0.40675 0.42607 0.45934 0.48613 0.50032 Eigenvalues --- 0.63323 1.16738 1.180711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 D101 D85 R9 1 0.50744 0.37639 0.18794 -0.18440 0.18041 D102 D58 D61 D8 D64 1 0.17384 -0.15004 -0.14300 0.14237 -0.14097 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00302 0.00050 -0.00249 -0.03336 2 R2 -0.03007 0.08864 0.00052 -0.00185 3 R3 0.05399 -0.09257 -0.00094 0.00363 4 R4 -0.00268 0.00029 0.00170 0.00605 5 R5 0.05266 -0.08688 -0.00051 0.00788 6 R6 0.01264 -0.01084 -0.00085 0.00951 7 R7 0.01933 -0.01129 -0.00017 0.01048 8 R8 -0.26091 0.37639 0.00063 0.01183 9 R9 -0.06872 0.18041 -0.00096 0.01440 10 R10 0.08642 0.00813 0.00020 0.01527 11 R11 0.00877 0.00514 -0.00032 0.01691 12 R12 -0.00281 0.00166 -0.00095 0.01771 13 R13 0.00785 0.00227 0.00041 0.02080 14 R14 0.22024 -0.01500 0.00014 0.02279 15 R15 0.18301 -0.04944 0.00016 0.02349 16 R16 -0.00244 0.00016 -0.00020 0.02530 17 R17 -0.00222 0.00177 0.00003 0.02750 18 R18 0.03195 -0.01051 -0.00083 0.02843 19 R19 0.00745 -0.00247 0.00077 0.02901 20 R20 -0.42269 0.50744 -0.00096 0.03155 21 R21 0.01297 -0.00523 0.00087 0.03214 22 R22 0.06163 -0.11585 0.00000 0.03358 23 R23 0.00588 0.00917 -0.00050 0.03778 24 R24 0.01052 -0.00734 -0.00213 0.03881 25 R25 0.00610 0.00960 0.00018 0.03962 26 R26 0.00016 -0.00332 -0.00108 0.04164 27 R27 -0.00211 0.00214 0.00230 0.04302 28 R28 -0.00095 0.00615 -0.00079 0.04963 29 R29 -0.00001 -0.00458 0.00120 0.06589 30 A1 0.02453 -0.03238 -0.00038 0.07320 31 A2 -0.00716 0.01725 -0.00006 0.08071 32 A3 -0.01388 0.01576 0.00008 0.08458 33 A4 0.02321 -0.03593 0.00080 0.08539 34 A5 -0.00972 0.01376 0.00114 0.10667 35 A6 -0.00789 0.01890 -0.00020 0.10950 36 A7 -0.00824 0.01781 0.00065 0.11088 37 A8 -0.03872 0.02306 0.00032 0.12055 38 A9 0.02544 -0.01650 -0.00058 0.14017 39 A10 -0.01532 0.01341 -0.00124 0.14555 40 A11 0.09200 -0.08823 -0.00081 0.18975 41 A12 0.03311 -0.02631 0.00212 0.22333 42 A13 -0.09559 0.10286 0.00220 0.25554 43 A14 -0.08311 0.08063 -0.00147 0.27962 44 A15 -0.00411 0.00670 -0.00248 0.28850 45 A16 -0.00048 -0.01059 -0.00336 0.30563 46 A17 -0.01833 0.01911 0.00045 0.31065 47 A18 -0.00465 -0.00782 0.00051 0.31888 48 A19 0.01273 -0.00438 0.00140 0.32825 49 A20 0.01526 -0.00458 -0.00035 0.32963 50 A21 -0.01522 0.00267 -0.00115 0.34170 51 A22 0.08155 -0.05393 0.00058 0.34438 52 A23 -0.05078 0.03154 0.00237 0.35244 53 A24 0.00246 -0.00500 0.00085 0.36160 54 A25 -0.00020 -0.00017 -0.00077 0.36538 55 A26 -0.00476 0.01009 -0.00550 0.37721 56 A27 0.00908 0.00179 -0.00127 0.40675 57 A28 -0.00366 -0.01019 -0.00359 0.42607 58 A29 -0.00190 0.00279 0.00601 0.45934 59 A30 -0.05158 0.03922 0.00170 0.48613 60 A31 -0.01386 0.00629 0.00252 0.50032 61 A32 0.06799 -0.06955 0.00571 0.63323 62 A33 0.00750 0.01178 -0.00026 1.16738 63 A34 0.08556 -0.08341 0.00088 1.18071 64 A35 -0.00095 0.00085 0.000001000.00000 65 A36 0.11006 -0.06743 0.000001000.00000 66 A37 -0.00937 0.02523 0.000001000.00000 67 A38 0.05521 -0.06961 0.000001000.00000 68 A39 -0.04670 0.02807 0.000001000.00000 69 A40 -0.02772 0.01672 0.000001000.00000 70 A41 -0.00597 0.01094 0.000001000.00000 71 A42 0.03868 -0.04647 0.000001000.00000 72 A43 0.07352 -0.08656 0.000001000.00000 73 A44 0.04169 -0.03683 0.000001000.00000 74 A45 0.04228 -0.06111 0.000001000.00000 75 A46 0.03019 -0.02768 0.000001000.00000 76 A47 -0.05468 0.05392 0.000001000.00000 77 A48 -0.01011 0.02673 0.000001000.00000 78 A49 -0.02068 0.01348 0.000001000.00000 79 A50 -0.00213 0.00844 0.000001000.00000 80 A51 0.00171 -0.01801 0.000001000.00000 81 A52 0.00049 0.00971 0.000001000.00000 82 A53 -0.03219 0.03884 0.000001000.00000 83 A54 0.01552 -0.01037 0.000001000.00000 84 A55 -0.03133 0.02681 0.000001000.00000 85 A56 0.01925 -0.06329 0.000001000.00000 86 A57 -0.00103 -0.00886 0.000001000.00000 87 A58 -0.00223 0.01085 0.000001000.00000 88 A59 0.00338 -0.00147 0.000001000.00000 89 D1 -0.00966 0.00759 0.000001000.00000 90 D2 0.02475 -0.01097 0.000001000.00000 91 D3 -0.03676 0.00115 0.000001000.00000 92 D4 -0.00235 -0.01741 0.000001000.00000 93 D5 -0.16688 0.14008 0.000001000.00000 94 D6 0.00419 -0.03322 0.000001000.00000 95 D7 -0.03256 0.00557 0.000001000.00000 96 D8 -0.13701 0.14237 0.000001000.00000 97 D9 0.03405 -0.03093 0.000001000.00000 98 D10 -0.00269 0.00786 0.000001000.00000 99 D11 -0.04095 0.05000 0.000001000.00000 100 D12 0.12708 -0.09642 0.000001000.00000 101 D13 0.08051 -0.06022 0.000001000.00000 102 D14 -0.00308 0.02553 0.000001000.00000 103 D15 0.16495 -0.12089 0.000001000.00000 104 D16 0.11838 -0.08469 0.000001000.00000 105 D17 0.08398 -0.06906 0.000001000.00000 106 D18 0.07429 -0.05437 0.000001000.00000 107 D19 -0.08375 0.07443 0.000001000.00000 108 D20 -0.09344 0.08912 0.000001000.00000 109 D21 -0.09916 0.06358 0.000001000.00000 110 D22 -0.09127 0.07538 0.000001000.00000 111 D23 -0.09889 0.07675 0.000001000.00000 112 D24 0.05965 -0.07748 0.000001000.00000 113 D25 0.06754 -0.06569 0.000001000.00000 114 D26 0.05992 -0.06432 0.000001000.00000 115 D27 -0.06006 0.03474 0.000001000.00000 116 D28 -0.05217 0.04653 0.000001000.00000 117 D29 -0.05979 0.04790 0.000001000.00000 118 D30 -0.01183 -0.00149 0.000001000.00000 119 D31 0.00641 -0.01137 0.000001000.00000 120 D32 0.00806 -0.00344 0.000001000.00000 121 D33 -0.00326 0.00187 0.000001000.00000 122 D34 0.01499 -0.00800 0.000001000.00000 123 D35 0.01663 -0.00007 0.000001000.00000 124 D36 0.01646 -0.01695 0.000001000.00000 125 D37 0.03470 -0.02682 0.000001000.00000 126 D38 0.03634 -0.01889 0.000001000.00000 127 D39 -0.00406 0.00210 0.000001000.00000 128 D40 0.03167 -0.01480 0.000001000.00000 129 D41 -0.02282 0.02074 0.000001000.00000 130 D42 -0.02818 0.00723 0.000001000.00000 131 D43 -0.00566 -0.00507 0.000001000.00000 132 D44 -0.04021 0.03193 0.000001000.00000 133 D45 -0.02804 0.03119 0.000001000.00000 134 D46 -0.03401 0.04177 0.000001000.00000 135 D47 -0.04887 0.05073 0.000001000.00000 136 D48 -0.03671 0.04999 0.000001000.00000 137 D49 -0.04268 0.06058 0.000001000.00000 138 D50 -0.03818 0.03604 0.000001000.00000 139 D51 -0.02602 0.03530 0.000001000.00000 140 D52 -0.03199 0.04588 0.000001000.00000 141 D53 -0.01198 0.00889 0.000001000.00000 142 D54 -0.04313 -0.00148 0.000001000.00000 143 D55 -0.01126 0.00213 0.000001000.00000 144 D56 0.06808 -0.07718 0.000001000.00000 145 D57 0.04525 -0.07538 0.000001000.00000 146 D58 0.15147 -0.15004 0.000001000.00000 147 D59 -0.01785 0.01606 0.000001000.00000 148 D60 0.02998 -0.02519 0.000001000.00000 149 D61 0.15414 -0.14300 0.000001000.00000 150 D62 -0.01518 0.02310 0.000001000.00000 151 D63 0.03265 -0.01815 0.000001000.00000 152 D64 0.14638 -0.14097 0.000001000.00000 153 D65 -0.02295 0.02513 0.000001000.00000 154 D66 0.02489 -0.01612 0.000001000.00000 155 D67 -0.00737 0.00282 0.000001000.00000 156 D68 0.00624 -0.00827 0.000001000.00000 157 D69 -0.00643 -0.00084 0.000001000.00000 158 D70 -0.03599 0.01880 0.000001000.00000 159 D71 -0.02238 0.00771 0.000001000.00000 160 D72 -0.03506 0.01514 0.000001000.00000 161 D73 -0.00624 0.00971 0.000001000.00000 162 D74 0.00738 -0.00138 0.000001000.00000 163 D75 -0.00530 0.00606 0.000001000.00000 164 D76 0.00099 0.00455 0.000001000.00000 165 D77 0.10258 -0.12129 0.000001000.00000 166 D78 -0.05825 0.05409 0.000001000.00000 167 D79 -0.11608 0.06108 0.000001000.00000 168 D80 -0.11431 0.06030 0.000001000.00000 169 D81 -0.01449 -0.06476 0.000001000.00000 170 D82 -0.17532 0.11061 0.000001000.00000 171 D83 0.05671 -0.05856 0.000001000.00000 172 D84 0.05848 -0.05933 0.000001000.00000 173 D85 0.15830 -0.18440 0.000001000.00000 174 D86 -0.00254 -0.00902 0.000001000.00000 175 D87 0.01667 0.02183 0.000001000.00000 176 D88 0.02155 0.04387 0.000001000.00000 177 D89 0.16940 -0.13410 0.000001000.00000 178 D90 0.17364 -0.09607 0.000001000.00000 179 D91 0.17853 -0.07403 0.000001000.00000 180 D92 0.00185 -0.01891 0.000001000.00000 181 D93 0.00609 0.01911 0.000001000.00000 182 D94 0.01098 0.04115 0.000001000.00000 183 D95 -0.05040 0.06753 0.000001000.00000 184 D96 -0.05781 0.05344 0.000001000.00000 185 D97 -0.05071 0.08086 0.000001000.00000 186 D98 -0.05813 0.06676 0.000001000.00000 187 D99 0.00564 0.01042 0.000001000.00000 188 D100 -0.00178 -0.00368 0.000001000.00000 189 D101 -0.15662 0.18794 0.000001000.00000 190 D102 -0.16403 0.17384 0.000001000.00000 191 D103 -0.02283 0.01146 0.000001000.00000 192 D104 0.00571 0.01517 0.000001000.00000 193 D105 -0.02869 0.00023 0.000001000.00000 194 D106 -0.00015 0.00394 0.000001000.00000 195 D107 -0.00697 -0.02175 0.000001000.00000 196 D108 -0.01070 -0.03934 0.000001000.00000 RFO step: Lambda0=1.843724347D-04 Lambda=-2.24365400D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.03367313 RMS(Int)= 0.00100278 Iteration 2 RMS(Cart)= 0.00099928 RMS(Int)= 0.00036761 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00036761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07891 0.00003 0.00000 -0.00114 -0.00114 2.07777 R2 2.63655 -0.00162 0.00000 0.00184 0.00198 2.63853 R3 2.62237 0.00910 0.00000 0.01693 0.01720 2.63957 R4 2.07695 0.00019 0.00000 0.00064 0.00064 2.07759 R5 2.63811 0.00363 0.00000 -0.00799 -0.00814 2.62997 R6 2.08305 0.00067 0.00000 0.00098 0.00122 2.08426 R7 2.82162 -0.00051 0.00000 -0.00960 -0.00953 2.81209 R8 4.01544 0.00001 0.00000 0.08117 0.08037 4.09581 R9 4.77479 -0.00038 0.00000 0.03992 0.03959 4.81438 R10 4.66777 0.00053 0.00000 -0.01935 -0.01910 4.64867 R11 2.12858 -0.00155 0.00000 -0.00118 -0.00038 2.12820 R12 2.12673 -0.00015 0.00000 0.00160 0.00160 2.12834 R13 2.87873 -0.00034 0.00000 -0.00293 -0.00265 2.87608 R14 5.39469 -0.00034 0.00000 0.10687 0.10833 5.50303 R15 6.44789 0.00025 0.00000 0.21393 0.21260 6.66050 R16 2.12615 -0.00002 0.00000 0.00092 0.00092 2.12707 R17 2.12276 0.00128 0.00000 0.00022 0.00020 2.12297 R18 2.81732 -0.00140 0.00000 0.00090 0.00099 2.81831 R19 2.08138 0.00097 0.00000 0.00138 0.00138 2.08276 R20 4.10655 0.00067 0.00000 0.02276 0.02279 4.12935 R21 2.06300 0.00099 0.00000 0.00202 0.00202 2.06503 R22 2.66603 0.00439 0.00000 0.00104 0.00089 2.66692 R23 2.79790 0.00388 0.00000 0.01255 0.01273 2.81063 R24 2.06834 -0.00007 0.00000 -0.00298 -0.00286 2.06548 R25 2.81732 0.00064 0.00000 -0.00231 -0.00283 2.81449 R26 2.30631 0.00056 0.00000 0.00018 0.00018 2.30650 R27 2.65593 0.00256 0.00000 0.00588 0.00562 2.66154 R28 2.66496 0.00147 0.00000 0.00043 0.00115 2.66611 R29 2.30724 -0.00033 0.00000 -0.00125 -0.00125 2.30599 A1 2.09933 0.00060 0.00000 0.00051 0.00032 2.09965 A2 2.10597 0.00077 0.00000 -0.00115 -0.00133 2.10464 A3 2.06902 -0.00147 0.00000 -0.00362 -0.00378 2.06524 A4 2.10273 -0.00005 0.00000 0.00092 0.00108 2.10381 A5 2.05628 0.00053 0.00000 -0.00027 -0.00068 2.05560 A6 2.11028 -0.00041 0.00000 0.00088 0.00107 2.11135 A7 2.09873 -0.00033 0.00000 -0.00216 -0.00203 2.09670 A8 2.08576 -0.00036 0.00000 -0.00341 -0.00333 2.08243 A9 1.61142 0.00131 0.00000 0.02524 0.02519 1.63661 A10 2.02153 0.00039 0.00000 0.00799 0.00788 2.02941 A11 1.71088 -0.00044 0.00000 -0.01950 -0.01923 1.69165 A12 1.76061 -0.00020 0.00000 -0.01266 -0.01308 1.74753 A13 0.98402 0.00022 0.00000 0.02197 0.02169 1.00570 A14 1.26750 0.00024 0.00000 0.02973 0.02950 1.29700 A15 1.93037 -0.00029 0.00000 -0.00354 -0.00402 1.92635 A16 1.85726 0.00010 0.00000 0.00506 0.00476 1.86202 A17 1.97740 0.00072 0.00000 -0.00062 -0.00079 1.97661 A18 1.87198 -0.00069 0.00000 -0.01745 -0.01759 1.85439 A19 1.90341 0.00011 0.00000 0.01882 0.01919 1.92260 A20 1.92027 -0.00003 0.00000 -0.00394 -0.00329 1.91698 A21 2.34442 0.00000 0.00000 -0.08575 -0.08564 2.25878 A22 4.08729 -0.00087 0.00000 0.00072 0.00079 4.08808 A23 1.53131 0.00045 0.00000 -0.04460 -0.04444 1.48687 A24 1.91587 -0.00019 0.00000 -0.00660 -0.00660 1.90927 A25 1.90778 0.00021 0.00000 0.00692 0.00700 1.91479 A26 1.98103 0.00055 0.00000 0.00113 0.00095 1.98198 A27 1.84386 0.00052 0.00000 0.00746 0.00746 1.85131 A28 1.89060 -0.00063 0.00000 -0.00790 -0.00770 1.88289 A29 1.91965 -0.00048 0.00000 -0.00073 -0.00088 1.91877 A30 2.10607 -0.00082 0.00000 -0.01695 -0.01722 2.08885 A31 2.08798 0.00072 0.00000 0.01140 0.01134 2.09932 A32 1.59533 0.00090 0.00000 0.02381 0.02416 1.61949 A33 2.02724 -0.00016 0.00000 -0.00175 -0.00161 2.02563 A34 1.72506 -0.00011 0.00000 0.01177 0.01143 1.73650 A35 1.72368 -0.00010 0.00000 -0.01661 -0.01650 1.70718 A36 1.52749 0.00096 0.00000 0.03301 0.03340 1.56089 A37 1.85900 -0.00013 0.00000 -0.00293 -0.00411 1.85489 A38 1.78543 -0.00063 0.00000 -0.02959 -0.02912 1.75630 A39 2.20359 0.00017 0.00000 -0.00202 -0.00205 2.20154 A40 2.10142 0.00008 0.00000 0.00087 0.00112 2.10254 A41 1.86867 -0.00040 0.00000 -0.00135 -0.00151 1.86716 A42 1.89679 -0.00049 0.00000 -0.00647 -0.00649 1.89031 A43 1.56582 0.00059 0.00000 -0.01454 -0.01437 1.55145 A44 1.75107 -0.00003 0.00000 0.00645 0.00581 1.75688 A45 2.34347 -0.00027 0.00000 -0.00873 -0.00952 2.33395 A46 1.57176 0.00000 0.00000 0.02580 0.02542 1.59718 A47 2.19423 -0.00008 0.00000 -0.00224 -0.00260 2.19163 A48 1.86444 -0.00015 0.00000 0.00285 0.00316 1.86760 A49 2.08996 0.00018 0.00000 0.00862 0.00871 2.09866 A50 2.35013 -0.00003 0.00000 0.00366 0.00376 2.35389 A51 1.90182 0.00047 0.00000 -0.00090 -0.00120 1.90062 A52 2.03116 -0.00044 0.00000 -0.00258 -0.00249 2.02867 A53 1.03385 -0.00021 0.00000 -0.02664 -0.02654 1.00731 A54 1.88409 0.00062 0.00000 0.00241 0.00244 1.88653 A55 1.36884 -0.00043 0.00000 -0.02171 -0.02190 1.34693 A56 2.25654 0.00002 0.00000 0.05665 0.05630 2.31285 A57 1.90529 -0.00053 0.00000 -0.00383 -0.00463 1.90066 A58 2.35690 0.00017 0.00000 -0.00197 -0.00206 2.35484 A59 2.02060 0.00037 0.00000 0.00560 0.00648 2.02708 D1 0.01865 -0.00046 0.00000 -0.00589 -0.00586 0.01279 D2 2.98348 -0.00005 0.00000 0.00383 0.00377 2.98724 D3 -2.98127 0.00030 0.00000 0.02807 0.02821 -2.95306 D4 -0.01645 0.00070 0.00000 0.03778 0.03784 0.02139 D5 2.72526 -0.00028 0.00000 -0.00892 -0.00865 2.71661 D6 -0.03150 0.00054 0.00000 0.01317 0.01331 -0.01819 D7 -1.79266 0.00003 0.00000 0.01697 0.01649 -1.77616 D8 -0.55856 -0.00105 0.00000 -0.04287 -0.04269 -0.60125 D9 2.96787 -0.00024 0.00000 -0.02078 -0.02073 2.94714 D10 1.20671 -0.00074 0.00000 -0.01698 -0.01754 1.18916 D11 -2.95451 -0.00060 0.00000 0.00838 0.00850 -2.94601 D12 0.61597 0.00011 0.00000 0.00007 -0.00006 0.61591 D13 -1.19717 -0.00037 0.00000 0.00045 0.00086 -1.19631 D14 0.00951 -0.00015 0.00000 0.01814 0.01817 0.02768 D15 -2.70320 0.00055 0.00000 0.00983 0.00961 -2.69358 D16 1.76685 0.00007 0.00000 0.01021 0.01053 1.77739 D17 1.70087 0.00120 0.00000 0.01743 0.01755 1.71842 D18 1.32390 0.00128 0.00000 0.03271 0.03296 1.35686 D19 -1.85452 0.00035 0.00000 0.02286 0.02331 -1.83121 D20 -2.23149 0.00043 0.00000 0.03815 0.03871 -2.19278 D21 -2.75900 -0.00152 0.00000 -0.05104 -0.05105 -2.81006 D22 1.49656 -0.00061 0.00000 -0.03139 -0.03087 1.46569 D23 -0.61580 -0.00107 0.00000 -0.02955 -0.02953 -0.64532 D24 0.79313 -0.00068 0.00000 -0.05671 -0.05706 0.73607 D25 -1.23450 0.00023 0.00000 -0.03706 -0.03687 -1.27137 D26 2.93633 -0.00024 0.00000 -0.03523 -0.03553 2.90080 D27 -1.03132 -0.00019 0.00000 -0.02977 -0.03010 -1.06142 D28 -3.05895 0.00072 0.00000 -0.01012 -0.00991 -3.06887 D29 1.11188 0.00025 0.00000 -0.00828 -0.00858 1.10331 D30 1.03646 0.00021 0.00000 -0.05179 -0.05205 0.98440 D31 -1.19623 0.00017 0.00000 -0.04152 -0.04174 -1.23797 D32 2.98860 -0.00013 0.00000 -0.04796 -0.04820 2.94040 D33 -3.13506 0.00005 0.00000 -0.05180 -0.05217 3.09596 D34 0.91544 0.00002 0.00000 -0.04153 -0.04186 0.87358 D35 -1.18291 -0.00029 0.00000 -0.04797 -0.04832 -1.23123 D36 -1.06921 0.00029 0.00000 -0.05248 -0.05260 -1.12181 D37 2.98128 0.00025 0.00000 -0.04222 -0.04228 2.93900 D38 0.88293 -0.00005 0.00000 -0.04865 -0.04874 0.83419 D39 0.00865 0.00007 0.00000 -0.06859 -0.06862 -0.05997 D40 1.99659 -0.00027 0.00000 -0.04067 -0.04118 1.95541 D41 1.40402 0.00142 0.00000 0.02175 0.02109 1.42511 D42 -2.86071 0.00100 0.00000 0.01603 0.01487 -2.84584 D43 -0.78168 0.00063 0.00000 0.01173 0.01124 -0.77043 D44 2.18227 -0.00033 0.00000 0.00375 0.00376 2.18603 D45 -2.08608 0.00031 0.00000 0.01293 0.01296 -2.07312 D46 0.06389 0.00024 0.00000 0.01797 0.01777 0.08166 D47 -1.94286 -0.00012 0.00000 0.01278 0.01249 -1.93037 D48 0.07197 0.00052 0.00000 0.02196 0.02169 0.09366 D49 2.22194 0.00045 0.00000 0.02700 0.02650 2.24844 D50 0.10585 -0.00091 0.00000 0.00046 0.00052 0.10637 D51 2.12068 -0.00027 0.00000 0.00964 0.00971 2.13040 D52 -2.01253 -0.00034 0.00000 0.01467 0.01452 -1.99801 D53 -0.56171 0.00053 0.00000 -0.03296 -0.03380 -0.59551 D54 1.83914 0.00075 0.00000 0.09063 0.09165 1.93079 D55 -2.55355 0.00002 0.00000 -0.03181 -0.03205 -2.58560 D56 -0.66116 -0.00021 0.00000 -0.04100 -0.04102 -0.70218 D57 1.78180 -0.00038 0.00000 -0.02904 -0.02837 1.75343 D58 0.50692 0.00068 0.00000 0.01260 0.01248 0.51940 D59 -3.00672 0.00008 0.00000 -0.00582 -0.00565 -3.01237 D60 -1.18525 -0.00014 0.00000 -0.01899 -0.01886 -1.20411 D61 -1.62555 0.00101 0.00000 0.02599 0.02576 -1.59978 D62 1.14400 0.00041 0.00000 0.00757 0.00764 1.15164 D63 2.96547 0.00019 0.00000 -0.00561 -0.00558 2.95989 D64 2.65036 0.00099 0.00000 0.02188 0.02164 2.67200 D65 -0.86327 0.00039 0.00000 0.00346 0.00351 -0.85976 D66 0.95820 0.00017 0.00000 -0.00971 -0.00970 0.94849 D67 1.17617 0.00040 0.00000 -0.02948 -0.02957 1.14660 D68 -1.04385 -0.00009 0.00000 -0.03804 -0.03831 -1.08216 D69 -3.00220 0.00065 0.00000 -0.02340 -0.02368 -3.02589 D70 -2.98916 -0.00027 0.00000 -0.04062 -0.04050 -3.02967 D71 1.07400 -0.00076 0.00000 -0.04918 -0.04924 1.02476 D72 -0.88435 -0.00002 0.00000 -0.03454 -0.03462 -0.91897 D73 -0.92309 -0.00050 0.00000 -0.04371 -0.04361 -0.96670 D74 3.14007 -0.00098 0.00000 -0.05227 -0.05235 3.08772 D75 1.18173 -0.00024 0.00000 -0.03763 -0.03773 1.14400 D76 0.00353 0.00047 0.00000 0.05823 0.05767 0.06120 D77 1.81322 0.00081 0.00000 0.03229 0.03195 1.84517 D78 -1.87191 0.00077 0.00000 0.05235 0.05241 -1.81950 D79 -1.72940 -0.00076 0.00000 0.01818 0.01800 -1.71141 D80 -1.73335 -0.00079 0.00000 0.04948 0.04907 -1.68427 D81 0.08029 -0.00041 0.00000 -0.00776 -0.00772 0.07256 D82 2.67835 -0.00045 0.00000 0.01229 0.01274 2.69108 D83 1.90364 -0.00046 0.00000 0.02308 0.02265 1.92629 D84 1.89969 -0.00050 0.00000 0.05439 0.05373 1.95342 D85 -2.56986 -0.00012 0.00000 -0.00286 -0.00307 -2.57293 D86 0.02820 -0.00016 0.00000 0.01720 0.01739 0.04559 D87 1.92317 -0.00040 0.00000 -0.05241 -0.05342 1.86975 D88 -1.25065 0.00006 0.00000 -0.06093 -0.06145 -1.31210 D89 2.75667 0.00048 0.00000 0.02273 0.02245 2.77913 D90 -2.71262 0.00038 0.00000 -0.03084 -0.03117 -2.74378 D91 0.39675 0.00084 0.00000 -0.03937 -0.03920 0.35755 D92 -0.84185 0.00025 0.00000 0.01725 0.01710 -0.82475 D93 -0.02796 0.00015 0.00000 -0.03633 -0.03652 -0.06448 D94 3.08141 0.00061 0.00000 -0.04485 -0.04455 3.03686 D95 1.13123 0.00058 0.00000 0.02838 0.02821 1.15945 D96 -1.99677 0.00072 0.00000 0.01087 0.01095 -1.98583 D97 0.71983 0.00033 0.00000 0.02206 0.02223 0.74207 D98 -2.40818 0.00046 0.00000 0.00455 0.00497 -2.40321 D99 3.10831 -0.00001 0.00000 0.02486 0.02453 3.13284 D100 -0.01970 0.00012 0.00000 0.00736 0.00727 -0.01244 D101 -0.53804 -0.00014 0.00000 0.03959 0.03960 -0.49844 D102 2.61714 -0.00001 0.00000 0.02208 0.02234 2.63947 D103 1.60865 -0.00061 0.00000 0.02408 0.02336 1.63202 D104 0.00221 -0.00003 0.00000 -0.03014 -0.03033 -0.02813 D105 -1.52215 -0.00051 0.00000 0.01013 0.00967 -1.51248 D106 -3.12860 0.00007 0.00000 -0.04410 -0.04403 3.11056 D107 0.01550 -0.00006 0.00000 0.04097 0.04115 0.05665 D108 -3.10081 -0.00042 0.00000 0.04777 0.04762 -3.05319 Item Value Threshold Converged? Maximum Force 0.009103 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.142478 0.001800 NO RMS Displacement 0.034070 0.001200 NO Predicted change in Energy=-9.673849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021462 1.604198 1.178700 2 6 0 0.834891 0.958679 1.421365 3 6 0 0.652111 -0.197695 2.182221 4 1 0 -0.349495 -0.481132 2.535992 5 6 0 1.727795 -1.072733 2.300939 6 1 0 1.579362 -2.077444 2.731069 7 6 0 3.109228 -0.523877 2.370430 8 1 0 3.861678 -1.322833 2.117835 9 1 0 3.293250 -0.246523 3.446389 10 6 0 3.317700 0.693067 1.480524 11 1 0 3.713223 1.545657 2.099897 12 1 0 4.109372 0.471393 0.714885 13 6 0 2.072165 1.157497 0.804377 14 1 0 2.197175 1.954804 0.053772 15 1 0 0.944567 0.039610 -1.039684 16 6 0 1.770322 -0.507494 -0.578230 17 6 0 1.658361 -1.667408 0.217861 18 1 0 0.732028 -2.209160 0.425395 19 6 0 2.947423 -2.403790 0.098416 20 8 0 3.394681 -3.438358 0.566778 21 8 0 3.799490 -1.693991 -0.769822 22 6 0 3.102009 -0.560686 -1.238461 23 8 0 3.673516 0.111949 -2.081088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099510 0.000000 3 C 2.169694 1.396249 0.000000 4 H 2.509672 2.172147 1.099412 0.000000 5 C 3.388995 2.386957 1.391719 2.172643 0.000000 6 H 4.304298 3.389337 2.166676 2.511326 1.102945 7 C 3.968645 2.875988 2.485808 3.462947 1.488096 8 H 4.952602 3.853805 3.401676 4.314777 2.156278 9 H 4.422092 3.405402 2.928501 3.762108 2.108395 10 C 3.474372 2.497677 2.896757 3.992628 2.513748 11 H 3.847064 3.014920 3.523699 4.561111 3.292159 12 H 4.308382 3.385083 3.814892 4.909708 3.251431 13 C 2.173231 1.396800 2.398239 3.398241 2.707807 14 H 2.512118 2.172186 3.398642 4.310537 3.799481 15 H 2.881384 2.629350 3.243842 3.838128 3.607009 16 C 3.279716 2.650108 2.994404 3.767320 2.934436 17 C 3.801108 3.003807 2.651661 3.288232 2.167411 18 H 3.959409 3.322310 2.671856 2.934347 2.408460 19 C 5.103456 4.185593 3.804939 4.528583 2.847861 20 O 6.121426 5.159145 4.542383 5.161574 3.373722 21 O 5.410588 4.541674 4.567215 5.441830 3.755988 22 C 4.503938 3.810901 4.223130 5.115243 3.831188 23 O 5.148387 4.587148 5.234556 6.152544 4.938771 6 7 8 9 10 6 H 0.000000 7 C 2.210004 0.000000 8 H 2.480818 1.126195 0.000000 9 H 2.607943 1.126267 1.801835 0.000000 10 C 3.501630 1.521955 2.183101 2.179003 0.000000 11 H 4.251894 2.172780 2.872385 2.280642 1.125598 12 H 4.118557 2.175243 2.291041 2.939826 1.123426 13 C 3.797346 2.520921 3.328598 3.231493 1.491385 14 H 4.879409 3.513205 4.215902 4.190116 2.209792 15 H 4.370750 4.078253 4.509514 5.071788 3.522814 16 C 3.667787 3.238446 3.508178 4.311029 2.841512 17 C 2.547662 2.836587 2.929716 3.887823 3.149533 18 H 2.459970 3.503486 3.666693 4.420204 4.027644 19 C 2.984787 2.953354 2.466249 3.997790 3.411429 20 O 3.135542 3.439308 2.664453 4.300030 4.231965 21 O 4.163200 3.421521 2.912076 4.486410 3.315753 22 C 4.513997 3.609086 3.524583 4.699265 3.001882 23 O 5.686455 4.531965 4.441279 5.552127 3.626208 11 12 13 14 15 11 H 0.000000 12 H 1.797007 0.000000 13 C 2.126525 2.151501 0.000000 14 H 2.579231 2.508800 1.102150 0.000000 15 H 4.448663 3.644302 2.433456 2.536265 0.000000 16 C 3.893925 2.846316 2.185155 2.577700 1.092764 17 C 4.253034 3.290737 2.914673 3.665742 2.237148 18 H 5.078398 4.321530 3.643347 4.429826 2.692321 19 C 4.493385 3.161777 3.734598 4.422919 3.358111 20 O 5.224206 3.977294 4.788255 5.548278 4.547531 21 O 4.328746 2.643722 3.686832 4.069327 3.350937 22 C 3.994358 2.428071 2.861104 2.969222 2.248205 23 O 4.420151 2.852479 3.461705 3.183289 2.921801 16 17 18 19 20 16 C 0.000000 17 C 1.411275 0.000000 18 H 2.231812 1.093005 0.000000 19 C 2.332243 1.489365 2.247838 0.000000 20 O 3.541123 2.504559 2.936092 1.220546 0.000000 21 O 2.358390 2.358104 3.332156 1.408428 2.234544 22 C 1.487321 2.330198 3.332070 2.282141 3.409624 23 O 2.502886 3.537249 4.508033 3.406816 4.437750 21 22 23 21 O 0.000000 22 C 1.410844 0.000000 23 O 2.235332 1.220279 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.826745 1.552376 -1.275416 2 6 0 -2.261847 0.889772 -0.604023 3 6 0 -2.355734 -0.496697 -0.739670 4 1 0 -2.984603 -0.939855 -1.525063 5 6 0 -1.481727 -1.282012 0.006169 6 1 0 -1.391672 -2.361268 -0.202598 7 6 0 -1.090645 -0.840406 1.372356 8 1 0 -0.149094 -1.364704 1.699328 9 1 0 -1.903601 -1.188462 2.069806 10 6 0 -0.919406 0.667268 1.490430 11 1 0 -1.568231 1.052850 2.325489 12 1 0 0.138590 0.906673 1.782691 13 6 0 -1.283789 1.407686 0.248161 14 1 0 -1.056757 2.486188 0.243094 15 1 0 0.001428 1.453722 -1.817707 16 6 0 0.346641 0.754746 -1.051943 17 6 0 0.264968 -0.652871 -1.112270 18 1 0 -0.098189 -1.232741 -1.964637 19 6 0 1.353204 -1.189738 -0.248716 20 8 0 1.732008 -2.306960 0.064421 21 8 0 2.075174 -0.111379 0.298615 22 6 0 1.522940 1.085644 -0.204033 23 8 0 2.101723 2.115197 0.102745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237862 0.8671656 0.6671887 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 469.6652366183 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.014485 0.001251 0.014082 Ang= -2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498467741231E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000023843 0.000117834 -0.000081789 2 6 0.001928452 0.001586984 -0.003347628 3 6 -0.001401132 0.001416347 -0.001226823 4 1 -0.000030461 0.000136647 -0.000024633 5 6 0.000562199 -0.003927734 0.001428167 6 1 0.000820737 0.000216322 0.000178504 7 6 0.001223171 -0.001425036 -0.000505409 8 1 -0.001078817 0.001122750 -0.000288977 9 1 0.000861376 0.000959827 -0.000377319 10 6 -0.000100489 -0.000279445 -0.001145316 11 1 -0.000816579 0.000012630 0.000296745 12 1 0.000536511 0.000018233 -0.000591586 13 6 -0.001817558 -0.000389955 0.003243626 14 1 0.000201781 -0.000527522 -0.000071527 15 1 0.000268274 -0.000477043 -0.000100552 16 6 -0.000649434 -0.001079339 0.002030944 17 6 -0.001080836 0.001066916 -0.001128893 18 1 0.000030102 0.000137528 0.000655705 19 6 -0.000807059 0.001148905 0.000104360 20 8 0.000029788 0.000271619 -0.000145755 21 8 0.001115722 -0.000124328 -0.001221180 22 6 -0.000269274 -0.000616814 0.000796591 23 8 0.000497369 0.000634674 0.001522745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003927734 RMS 0.001113960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002951875 RMS 0.000479182 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 --- -0.03416 0.00063 0.00337 0.00640 0.00801 Eigenvalues --- 0.00994 0.01050 0.01179 0.01443 0.01529 Eigenvalues --- 0.01695 0.01769 0.02108 0.02279 0.02346 Eigenvalues --- 0.02547 0.02747 0.02829 0.02874 0.03141 Eigenvalues --- 0.03223 0.03362 0.03759 0.03952 0.03987 Eigenvalues --- 0.04195 0.04375 0.05009 0.06581 0.07319 Eigenvalues --- 0.08071 0.08430 0.08532 0.10656 0.10927 Eigenvalues --- 0.11099 0.12007 0.13977 0.14550 0.18916 Eigenvalues --- 0.22196 0.25471 0.27882 0.28848 0.30622 Eigenvalues --- 0.31084 0.31803 0.32834 0.32964 0.34165 Eigenvalues --- 0.34433 0.35296 0.36150 0.36540 0.37672 Eigenvalues --- 0.40647 0.42582 0.46274 0.48631 0.49982 Eigenvalues --- 0.63342 1.16714 1.180751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 D101 R9 D85 1 0.50048 0.38411 0.19442 0.18705 -0.18268 D102 D58 D5 D61 D64 1 0.17750 -0.14717 0.13704 -0.13700 -0.13604 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00281 0.00056 0.00048 -0.03416 2 R2 -0.02902 0.08764 -0.00059 0.00063 3 R3 0.05063 -0.09375 -0.00104 0.00337 4 R4 -0.00278 0.00020 0.00023 0.00640 5 R5 0.05529 -0.08863 0.00008 0.00801 6 R6 0.01240 -0.01091 0.00026 0.00994 7 R7 0.01957 -0.00908 0.00006 0.01050 8 R8 -0.27288 0.38411 0.00045 0.01179 9 R9 -0.07461 0.18705 -0.00037 0.01443 10 R10 0.08938 0.00076 0.00000 0.01529 11 R11 0.01004 0.00547 0.00002 0.01695 12 R12 -0.00308 0.00193 -0.00053 0.01769 13 R13 0.00796 0.00296 -0.00069 0.02108 14 R14 0.20120 0.01233 -0.00018 0.02279 15 R15 0.14600 0.00043 0.00033 0.02346 16 R16 -0.00258 0.00025 0.00062 0.02547 17 R17 -0.00236 0.00141 -0.00021 0.02747 18 R18 0.03281 -0.01141 -0.00007 0.02829 19 R19 0.00717 -0.00246 0.00071 0.02874 20 R20 -0.42644 0.50048 -0.00014 0.03141 21 R21 0.01255 -0.00531 -0.00039 0.03223 22 R22 0.05967 -0.11516 0.00019 0.03362 23 R23 0.00364 0.00970 0.00010 0.03759 24 R24 0.01083 -0.00759 0.00059 0.03952 25 R25 0.00823 0.00780 0.00060 0.03987 26 R26 0.00013 -0.00333 0.00085 0.04195 27 R27 -0.00360 0.00246 -0.00033 0.04375 28 R28 -0.00029 0.00550 -0.00147 0.05009 29 R29 0.00021 -0.00456 0.00119 0.06581 30 A1 0.02544 -0.03303 -0.00093 0.07319 31 A2 -0.00599 0.01660 -0.00038 0.08071 32 A3 -0.01421 0.01664 0.00047 0.08430 33 A4 0.02291 -0.03572 0.00044 0.08532 34 A5 -0.00971 0.01359 0.00029 0.10656 35 A6 -0.00812 0.01929 0.00085 0.10927 36 A7 -0.00754 0.01805 -0.00089 0.11099 37 A8 -0.03958 0.02387 -0.00005 0.12007 38 A9 0.02193 -0.01641 -0.00054 0.13977 39 A10 -0.01463 0.01240 -0.00133 0.14550 40 A11 0.09382 -0.08745 -0.00059 0.18916 41 A12 0.03635 -0.02962 0.00083 0.22196 42 A13 -0.09860 0.10338 -0.00023 0.25471 43 A14 -0.08842 0.08449 -0.00022 0.27882 44 A15 -0.00323 0.00700 0.00018 0.28848 45 A16 -0.00345 -0.00843 0.00141 0.30622 46 A17 -0.01910 0.01892 0.00217 0.31084 47 A18 -0.00435 -0.00910 0.00039 0.31803 48 A19 0.01069 -0.00236 0.00049 0.32834 49 A20 0.02017 -0.00813 -0.00132 0.32964 50 A21 0.00156 -0.01570 -0.00045 0.34165 51 A22 0.08190 -0.05126 -0.00016 0.34433 52 A23 -0.04235 0.01974 -0.00163 0.35296 53 A24 0.00323 -0.00605 -0.00005 0.36150 54 A25 -0.00148 0.00107 0.00073 0.36540 55 A26 -0.00409 0.00907 0.00000 0.37672 56 A27 0.00790 0.00281 -0.00005 0.40647 57 A28 -0.00222 -0.01178 -0.00017 0.42582 58 A29 -0.00244 0.00419 -0.00350 0.46274 59 A30 -0.05146 0.04112 0.00179 0.48631 60 A31 -0.01566 0.00664 -0.00106 0.49982 61 A32 0.06457 -0.06787 -0.00022 0.63342 62 A33 0.00700 0.01153 -0.00054 1.16714 63 A34 0.08567 -0.08119 -0.00048 1.18075 64 A35 0.00097 -0.00086 0.000001000.00000 65 A36 0.10590 -0.06211 0.000001000.00000 66 A37 -0.00940 0.02482 0.000001000.00000 67 A38 0.05925 -0.07374 0.000001000.00000 68 A39 -0.04810 0.02881 0.000001000.00000 69 A40 -0.02820 0.01689 0.000001000.00000 70 A41 -0.00438 0.00975 0.000001000.00000 71 A42 0.03895 -0.04548 0.000001000.00000 72 A43 0.07517 -0.08992 0.000001000.00000 73 A44 0.04091 -0.03489 0.000001000.00000 74 A45 0.04391 -0.06166 0.000001000.00000 75 A46 0.02498 -0.02108 0.000001000.00000 76 A47 -0.05169 0.05152 0.000001000.00000 77 A48 -0.01049 0.02679 0.000001000.00000 78 A49 -0.02136 0.01322 0.000001000.00000 79 A50 -0.00214 0.00799 0.000001000.00000 80 A51 0.00079 -0.01647 0.000001000.00000 81 A52 0.00134 0.00844 0.000001000.00000 82 A53 -0.02669 0.03216 0.000001000.00000 83 A54 0.01655 -0.01190 0.000001000.00000 84 A55 -0.02681 0.02073 0.000001000.00000 85 A56 0.00895 -0.04972 0.000001000.00000 86 A57 -0.00154 -0.00735 0.000001000.00000 87 A58 -0.00081 0.01046 0.000001000.00000 88 A59 0.00253 -0.00253 0.000001000.00000 89 D1 -0.00877 0.00818 0.000001000.00000 90 D2 0.02424 -0.00879 0.000001000.00000 91 D3 -0.04147 0.00508 0.000001000.00000 92 D4 -0.00846 -0.01190 0.000001000.00000 93 D5 -0.16437 0.13704 0.000001000.00000 94 D6 0.00228 -0.03150 0.000001000.00000 95 D7 -0.03531 0.00940 0.000001000.00000 96 D8 -0.12829 0.13497 0.000001000.00000 97 D9 0.03837 -0.03357 0.000001000.00000 98 D10 0.00077 0.00733 0.000001000.00000 99 D11 -0.04212 0.05170 0.000001000.00000 100 D12 0.12669 -0.09665 0.000001000.00000 101 D13 0.07945 -0.05730 0.000001000.00000 102 D14 -0.00584 0.02912 0.000001000.00000 103 D15 0.16297 -0.11924 0.000001000.00000 104 D16 0.11573 -0.07988 0.000001000.00000 105 D17 0.08094 -0.06841 0.000001000.00000 106 D18 0.06867 -0.05087 0.000001000.00000 107 D19 -0.08881 0.07823 0.000001000.00000 108 D20 -0.10109 0.09577 0.000001000.00000 109 D21 -0.09108 0.05697 0.000001000.00000 110 D22 -0.08243 0.06882 0.000001000.00000 111 D23 -0.09362 0.07321 0.000001000.00000 112 D24 0.06940 -0.08700 0.000001000.00000 113 D25 0.07805 -0.07515 0.000001000.00000 114 D26 0.06686 -0.07076 0.000001000.00000 115 D27 -0.05445 0.02648 0.000001000.00000 116 D28 -0.04580 0.03833 0.000001000.00000 117 D29 -0.05698 0.04272 0.000001000.00000 118 D30 -0.00295 -0.01362 0.000001000.00000 119 D31 0.01371 -0.02269 0.000001000.00000 120 D32 0.01631 -0.01446 0.000001000.00000 121 D33 0.00740 -0.01132 0.000001000.00000 122 D34 0.02406 -0.02038 0.000001000.00000 123 D35 0.02666 -0.01215 0.000001000.00000 124 D36 0.02585 -0.02880 0.000001000.00000 125 D37 0.04251 -0.03786 0.000001000.00000 126 D38 0.04511 -0.02963 0.000001000.00000 127 D39 0.00798 -0.01224 0.000001000.00000 128 D40 0.04066 -0.02545 0.000001000.00000 129 D41 -0.02689 0.02429 0.000001000.00000 130 D42 -0.03495 0.01286 0.000001000.00000 131 D43 -0.00770 -0.00339 0.000001000.00000 132 D44 -0.04115 0.03230 0.000001000.00000 133 D45 -0.03063 0.03284 0.000001000.00000 134 D46 -0.03789 0.04564 0.000001000.00000 135 D47 -0.05122 0.05358 0.000001000.00000 136 D48 -0.04071 0.05412 0.000001000.00000 137 D49 -0.04796 0.06692 0.000001000.00000 138 D50 -0.03828 0.03629 0.000001000.00000 139 D51 -0.02777 0.03683 0.000001000.00000 140 D52 -0.03502 0.04963 0.000001000.00000 141 D53 -0.00413 -0.00076 0.000001000.00000 142 D54 -0.05158 0.01428 0.000001000.00000 143 D55 -0.00514 -0.00604 0.000001000.00000 144 D56 0.07533 -0.08409 0.000001000.00000 145 D57 0.04954 -0.08140 0.000001000.00000 146 D58 0.14813 -0.14717 0.000001000.00000 147 D59 -0.01613 0.01299 0.000001000.00000 148 D60 0.03359 -0.02878 0.000001000.00000 149 D61 0.14824 -0.13700 0.000001000.00000 150 D62 -0.01601 0.02316 0.000001000.00000 151 D63 0.03371 -0.01861 0.000001000.00000 152 D64 0.14138 -0.13604 0.000001000.00000 153 D65 -0.02288 0.02413 0.000001000.00000 154 D66 0.02684 -0.01765 0.000001000.00000 155 D67 -0.00138 -0.00731 0.000001000.00000 156 D68 0.01350 -0.02079 0.000001000.00000 157 D69 -0.00169 -0.01070 0.000001000.00000 158 D70 -0.02638 0.00704 0.000001000.00000 159 D71 -0.01150 -0.00644 0.000001000.00000 160 D72 -0.02669 0.00364 0.000001000.00000 161 D73 0.00220 -0.00108 0.000001000.00000 162 D74 0.01708 -0.01456 0.000001000.00000 163 D75 0.00189 -0.00447 0.000001000.00000 164 D76 -0.00750 0.01607 0.000001000.00000 165 D77 0.09787 -0.11418 0.000001000.00000 166 D78 -0.06596 0.06321 0.000001000.00000 167 D79 -0.11784 0.06497 0.000001000.00000 168 D80 -0.12083 0.06919 0.000001000.00000 169 D81 -0.01247 -0.06527 0.000001000.00000 170 D82 -0.17630 0.11212 0.000001000.00000 171 D83 0.05320 -0.05243 0.000001000.00000 172 D84 0.05022 -0.04822 0.000001000.00000 173 D85 0.15857 -0.18268 0.000001000.00000 174 D86 -0.00526 -0.00529 0.000001000.00000 175 D87 0.02480 0.01197 0.000001000.00000 176 D88 0.03073 0.03143 0.000001000.00000 177 D89 0.16578 -0.12929 0.000001000.00000 178 D90 0.17958 -0.10250 0.000001000.00000 179 D91 0.18551 -0.08304 0.000001000.00000 180 D92 -0.00093 -0.01567 0.000001000.00000 181 D93 0.01288 0.01112 0.000001000.00000 182 D94 0.01881 0.03058 0.000001000.00000 183 D95 -0.05515 0.07030 0.000001000.00000 184 D96 -0.06002 0.05338 0.000001000.00000 185 D97 -0.05573 0.08349 0.000001000.00000 186 D98 -0.06059 0.06656 0.000001000.00000 187 D99 0.00098 0.01494 0.000001000.00000 188 D100 -0.00388 -0.00198 0.000001000.00000 189 D101 -0.16351 0.19442 0.000001000.00000 190 D102 -0.16837 0.17750 0.000001000.00000 191 D103 -0.02772 0.01665 0.000001000.00000 192 D104 0.01176 0.00878 0.000001000.00000 193 D105 -0.03157 0.00328 0.000001000.00000 194 D106 0.00791 -0.00458 0.000001000.00000 195 D107 -0.01456 -0.01326 0.000001000.00000 196 D108 -0.01918 -0.02897 0.000001000.00000 RFO step: Lambda0=6.771251782D-06 Lambda=-8.41258147D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.02972927 RMS(Int)= 0.00107228 Iteration 2 RMS(Cart)= 0.00104047 RMS(Int)= 0.00024740 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00024740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07777 0.00011 0.00000 0.00001 0.00001 2.07778 R2 2.63853 0.00081 0.00000 0.00037 0.00053 2.63906 R3 2.63957 -0.00295 0.00000 -0.00417 -0.00404 2.63553 R4 2.07759 -0.00002 0.00000 0.00011 0.00011 2.07769 R5 2.62997 0.00246 0.00000 0.00457 0.00460 2.63456 R6 2.08426 -0.00026 0.00000 -0.00131 -0.00120 2.08306 R7 2.81209 0.00097 0.00000 0.00241 0.00246 2.81455 R8 4.09581 -0.00063 0.00000 0.00485 0.00475 4.10056 R9 4.81438 -0.00005 0.00000 0.01963 0.01949 4.83387 R10 4.64867 -0.00003 0.00000 0.04860 0.04863 4.69730 R11 2.12820 -0.00131 0.00000 -0.00363 -0.00343 2.12477 R12 2.12834 0.00002 0.00000 0.00008 0.00008 2.12841 R13 2.87608 0.00007 0.00000 0.00012 -0.00003 2.87605 R14 5.50303 0.00017 0.00000 -0.16316 -0.16264 5.34038 R15 6.66050 -0.00136 0.00000 -0.21515 -0.21582 6.44468 R16 2.12707 -0.00011 0.00000 0.00079 0.00079 2.12786 R17 2.12297 0.00079 0.00000 0.00120 0.00124 2.12421 R18 2.81831 -0.00047 0.00000 -0.00258 -0.00246 2.81585 R19 2.08276 -0.00031 0.00000 0.00030 0.00030 2.08306 R20 4.12935 -0.00068 0.00000 -0.01909 -0.01883 4.11052 R21 2.06503 -0.00040 0.00000 -0.00032 -0.00032 2.06470 R22 2.66692 -0.00136 0.00000 -0.00097 -0.00109 2.66583 R23 2.81063 -0.00004 0.00000 0.00172 0.00164 2.81227 R24 2.06548 -0.00003 0.00000 -0.00043 -0.00044 2.06503 R25 2.81449 0.00006 0.00000 -0.00130 -0.00134 2.81315 R26 2.30650 -0.00028 0.00000 0.00004 0.00004 2.30654 R27 2.66154 0.00020 0.00000 0.00191 0.00177 2.66331 R28 2.66611 -0.00053 0.00000 -0.00183 -0.00152 2.66459 R29 2.30599 -0.00047 0.00000 0.00030 0.00030 2.30629 A1 2.09965 0.00005 0.00000 0.00123 0.00127 2.10092 A2 2.10464 -0.00012 0.00000 0.00240 0.00245 2.10709 A3 2.06524 0.00011 0.00000 -0.00281 -0.00292 2.06232 A4 2.10381 0.00004 0.00000 -0.00212 -0.00202 2.10178 A5 2.05560 -0.00029 0.00000 0.00546 0.00526 2.06085 A6 2.11135 0.00025 0.00000 -0.00312 -0.00302 2.10833 A7 2.09670 0.00074 0.00000 0.00508 0.00528 2.10198 A8 2.08243 -0.00051 0.00000 0.00361 0.00344 2.08586 A9 1.63661 -0.00068 0.00000 -0.01334 -0.01343 1.62318 A10 2.02941 -0.00009 0.00000 -0.00477 -0.00485 2.02455 A11 1.69165 0.00037 0.00000 0.00906 0.00902 1.70068 A12 1.74753 0.00000 0.00000 -0.00481 -0.00463 1.74290 A13 1.00570 -0.00030 0.00000 -0.00630 -0.00629 0.99941 A14 1.29700 -0.00029 0.00000 -0.01405 -0.01405 1.28294 A15 1.92635 0.00009 0.00000 -0.00172 -0.00162 1.92473 A16 1.86202 0.00025 0.00000 0.00921 0.00860 1.87061 A17 1.97661 -0.00029 0.00000 0.00414 0.00379 1.98040 A18 1.85439 -0.00030 0.00000 -0.00087 -0.00122 1.85317 A19 1.92260 0.00019 0.00000 -0.00078 -0.00062 1.92198 A20 1.91698 0.00006 0.00000 -0.01016 -0.00914 1.90784 A21 2.25878 -0.00025 0.00000 0.05749 0.05741 2.31619 A22 4.08808 0.00004 0.00000 -0.01339 -0.01384 4.07423 A23 1.48687 -0.00024 0.00000 0.03135 0.03127 1.51814 A24 1.90927 -0.00002 0.00000 -0.00377 -0.00360 1.90566 A25 1.91479 -0.00003 0.00000 0.00450 0.00447 1.91926 A26 1.98198 0.00022 0.00000 0.00029 -0.00006 1.98192 A27 1.85131 0.00024 0.00000 0.00344 0.00338 1.85470 A28 1.88289 -0.00049 0.00000 -0.00780 -0.00774 1.87515 A29 1.91877 0.00007 0.00000 0.00330 0.00346 1.92223 A30 2.08885 0.00119 0.00000 0.00241 0.00233 2.09117 A31 2.09932 -0.00068 0.00000 0.00249 0.00258 2.10191 A32 1.61949 -0.00028 0.00000 -0.00395 -0.00409 1.61539 A33 2.02563 -0.00037 0.00000 -0.00429 -0.00432 2.02131 A34 1.73650 -0.00018 0.00000 0.00428 0.00442 1.74091 A35 1.70718 0.00012 0.00000 -0.00156 -0.00148 1.70570 A36 1.56089 -0.00013 0.00000 0.00677 0.00684 1.56773 A37 1.85489 0.00046 0.00000 0.01321 0.01290 1.86779 A38 1.75630 -0.00057 0.00000 -0.01720 -0.01697 1.73933 A39 2.20154 0.00013 0.00000 -0.00213 -0.00217 2.19937 A40 2.10254 -0.00016 0.00000 -0.00056 -0.00057 2.10197 A41 1.86716 0.00012 0.00000 0.00033 0.00037 1.86753 A42 1.89031 0.00002 0.00000 -0.00890 -0.00901 1.88130 A43 1.55145 -0.00005 0.00000 0.00563 0.00571 1.55716 A44 1.75688 -0.00016 0.00000 -0.00920 -0.00938 1.74749 A45 2.33395 -0.00005 0.00000 -0.01088 -0.01121 2.32274 A46 1.59718 -0.00009 0.00000 -0.01620 -0.01634 1.58084 A47 2.19163 0.00013 0.00000 0.00579 0.00587 2.19750 A48 1.86760 -0.00015 0.00000 -0.00094 -0.00104 1.86655 A49 2.09866 0.00013 0.00000 0.00118 0.00122 2.09988 A50 2.35389 -0.00002 0.00000 -0.00074 -0.00063 2.35326 A51 1.90062 0.00035 0.00000 0.00328 0.00305 1.90367 A52 2.02867 -0.00033 0.00000 -0.00253 -0.00242 2.02625 A53 1.00731 0.00015 0.00000 0.03200 0.03217 1.03948 A54 1.88653 -0.00074 0.00000 -0.00311 -0.00291 1.88361 A55 1.34693 0.00022 0.00000 0.03073 0.03086 1.37779 A56 2.31285 -0.00063 0.00000 -0.06354 -0.06368 2.24917 A57 1.90066 0.00044 0.00000 0.00297 0.00232 1.90299 A58 2.35484 0.00001 0.00000 -0.00020 -0.00043 2.35441 A59 2.02708 -0.00044 0.00000 -0.00196 -0.00135 2.02573 D1 0.01279 -0.00010 0.00000 -0.00840 -0.00840 0.00439 D2 2.98724 -0.00008 0.00000 -0.00721 -0.00727 2.97997 D3 -2.95306 -0.00030 0.00000 -0.01383 -0.01383 -2.96689 D4 0.02139 -0.00027 0.00000 -0.01264 -0.01270 0.00869 D5 2.71661 0.00010 0.00000 -0.00156 -0.00162 2.71499 D6 -0.01819 -0.00021 0.00000 -0.00230 -0.00230 -0.02049 D7 -1.77616 -0.00007 0.00000 0.00150 0.00150 -1.77467 D8 -0.60125 0.00031 0.00000 0.00376 0.00371 -0.59754 D9 2.94714 0.00000 0.00000 0.00302 0.00302 2.95016 D10 1.18916 0.00014 0.00000 0.00682 0.00683 1.19599 D11 -2.94601 -0.00006 0.00000 -0.00385 -0.00374 -2.94975 D12 0.61591 -0.00042 0.00000 -0.01320 -0.01312 0.60279 D13 -1.19631 0.00010 0.00000 -0.00041 -0.00042 -1.19673 D14 0.02768 -0.00005 0.00000 -0.00254 -0.00250 0.02518 D15 -2.69358 -0.00041 0.00000 -0.01189 -0.01188 -2.70546 D16 1.77739 0.00010 0.00000 0.00089 0.00082 1.77820 D17 1.71842 -0.00042 0.00000 -0.00913 -0.00921 1.70921 D18 1.35686 -0.00046 0.00000 -0.01415 -0.01415 1.34271 D19 -1.83121 -0.00018 0.00000 0.00180 0.00168 -1.82953 D20 -2.19278 -0.00022 0.00000 -0.00321 -0.00326 -2.19604 D21 -2.81006 0.00050 0.00000 0.04492 0.04481 -2.76525 D22 1.46569 0.00068 0.00000 0.04175 0.04234 1.50803 D23 -0.64532 0.00061 0.00000 0.04562 0.04554 -0.59978 D24 0.73607 -0.00004 0.00000 0.03369 0.03355 0.76962 D25 -1.27137 0.00013 0.00000 0.03052 0.03107 -1.24030 D26 2.90080 0.00006 0.00000 0.03440 0.03428 2.93508 D27 -1.06142 -0.00045 0.00000 0.02728 0.02711 -1.03431 D28 -3.06887 -0.00028 0.00000 0.02411 0.02464 -3.04423 D29 1.10331 -0.00034 0.00000 0.02799 0.02784 1.13115 D30 0.98440 -0.00053 0.00000 0.02607 0.02607 1.01047 D31 -1.23797 -0.00065 0.00000 0.01960 0.01954 -1.21843 D32 2.94040 -0.00076 0.00000 0.01804 0.01798 2.95838 D33 3.09596 0.00015 0.00000 0.03018 0.03030 3.12626 D34 0.87358 0.00003 0.00000 0.02372 0.02377 0.89736 D35 -1.23123 -0.00007 0.00000 0.02216 0.02221 -1.20902 D36 -1.12181 0.00017 0.00000 0.02652 0.02656 -1.09525 D37 2.93900 0.00004 0.00000 0.02005 0.02003 2.95903 D38 0.83419 -0.00006 0.00000 0.01849 0.01847 0.85266 D39 -0.05997 0.00021 0.00000 0.04013 0.03998 -0.01999 D40 1.95541 -0.00013 0.00000 0.01612 0.01618 1.97159 D41 1.42511 0.00003 0.00000 0.00887 0.00871 1.43381 D42 -2.84584 0.00020 0.00000 0.01838 0.01735 -2.82849 D43 -0.77043 0.00020 0.00000 0.00535 0.00545 -0.76499 D44 2.18603 -0.00018 0.00000 -0.05987 -0.05997 2.12606 D45 -2.07312 0.00008 0.00000 -0.05533 -0.05543 -2.12855 D46 0.08166 0.00032 0.00000 -0.04740 -0.04751 0.03415 D47 -1.93037 -0.00012 0.00000 -0.05968 -0.05979 -1.99016 D48 0.09366 0.00014 0.00000 -0.05515 -0.05525 0.03841 D49 2.24844 0.00037 0.00000 -0.04722 -0.04733 2.20110 D50 0.10637 -0.00034 0.00000 -0.06722 -0.06699 0.03937 D51 2.13040 -0.00008 0.00000 -0.06268 -0.06245 2.06795 D52 -1.99801 0.00015 0.00000 -0.05475 -0.05454 -2.05254 D53 -0.59551 0.00036 0.00000 0.02842 0.02833 -0.56718 D54 1.93079 0.00107 0.00000 -0.02103 -0.01942 1.91137 D55 -2.58560 0.00065 0.00000 0.03161 0.03105 -2.55455 D56 -0.70218 -0.00025 0.00000 -0.00965 -0.00976 -0.71193 D57 1.75343 -0.00046 0.00000 -0.02235 -0.02167 1.73176 D58 0.51940 -0.00008 0.00000 0.02930 0.02943 0.54883 D59 -3.01237 0.00013 0.00000 0.03147 0.03157 -2.98080 D60 -1.20411 0.00006 0.00000 0.03076 0.03100 -1.17312 D61 -1.59978 0.00015 0.00000 0.03941 0.03945 -1.56033 D62 1.15164 0.00035 0.00000 0.04158 0.04159 1.19323 D63 2.95989 0.00028 0.00000 0.04087 0.04101 3.00091 D64 2.67200 0.00010 0.00000 0.03790 0.03791 2.70991 D65 -0.85976 0.00031 0.00000 0.04007 0.04004 -0.81972 D66 0.94849 0.00024 0.00000 0.03936 0.03947 0.98796 D67 1.14660 -0.00082 0.00000 0.02408 0.02426 1.17086 D68 -1.08216 -0.00101 0.00000 0.02109 0.02114 -1.06102 D69 -3.02589 -0.00107 0.00000 0.02322 0.02339 -3.00249 D70 -3.02967 0.00031 0.00000 0.02635 0.02642 -3.00325 D71 1.02476 0.00011 0.00000 0.02335 0.02330 1.04806 D72 -0.91897 0.00005 0.00000 0.02548 0.02555 -0.89342 D73 -0.96670 -0.00009 0.00000 0.02251 0.02260 -0.94410 D74 3.08772 -0.00028 0.00000 0.01952 0.01948 3.10721 D75 1.14400 -0.00034 0.00000 0.02165 0.02173 1.16573 D76 0.06120 0.00000 0.00000 -0.03124 -0.03134 0.02986 D77 1.84517 0.00001 0.00000 -0.02807 -0.02817 1.81700 D78 -1.81950 0.00024 0.00000 -0.01656 -0.01646 -1.83596 D79 -1.71141 -0.00026 0.00000 -0.04983 -0.04981 -1.76122 D80 -1.68427 -0.00036 0.00000 -0.06821 -0.06797 -1.75225 D81 0.07256 -0.00025 0.00000 -0.04667 -0.04664 0.02593 D82 2.69108 -0.00002 0.00000 -0.03515 -0.03493 2.65615 D83 1.92629 -0.00040 0.00000 -0.04496 -0.04496 1.88133 D84 1.95342 -0.00050 0.00000 -0.06334 -0.06312 1.89030 D85 -2.57293 -0.00039 0.00000 -0.04180 -0.04178 -2.61471 D86 0.04559 -0.00016 0.00000 -0.03028 -0.03008 0.01552 D87 1.86975 0.00059 0.00000 0.04528 0.04497 1.91471 D88 -1.31210 0.00084 0.00000 0.07236 0.07224 -1.23986 D89 2.77913 -0.00044 0.00000 0.00523 0.00562 2.78474 D90 -2.74378 0.00005 0.00000 0.04268 0.04261 -2.70118 D91 0.35755 0.00030 0.00000 0.06976 0.06988 0.42743 D92 -0.82475 -0.00021 0.00000 0.00013 0.00052 -0.82423 D93 -0.06448 0.00028 0.00000 0.03759 0.03751 -0.02697 D94 3.03686 0.00053 0.00000 0.06467 0.06479 3.10164 D95 1.15945 0.00003 0.00000 0.02722 0.02719 1.18664 D96 -1.98583 0.00005 0.00000 0.02720 0.02720 -1.95862 D97 0.74207 0.00009 0.00000 0.03346 0.03342 0.77549 D98 -2.40321 0.00012 0.00000 0.03344 0.03344 -2.36977 D99 3.13284 -0.00007 0.00000 0.01334 0.01316 -3.13718 D100 -0.01244 -0.00004 0.00000 0.01332 0.01318 0.00074 D101 -0.49844 0.00015 0.00000 0.02582 0.02581 -0.47263 D102 2.63947 0.00018 0.00000 0.02580 0.02582 2.66529 D103 1.63202 0.00004 0.00000 -0.01518 -0.01559 1.61643 D104 -0.02813 0.00024 0.00000 0.01041 0.01046 -0.01766 D105 -1.51248 0.00006 0.00000 -0.01519 -0.01558 -1.52806 D106 3.11056 0.00026 0.00000 0.01040 0.01047 3.12103 D107 0.05665 -0.00034 0.00000 -0.02933 -0.02928 0.02737 D108 -3.05319 -0.00055 0.00000 -0.05070 -0.05079 -3.10398 Item Value Threshold Converged? Maximum Force 0.002952 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.196156 0.001800 NO RMS Displacement 0.030039 0.001200 NO Predicted change in Energy=-5.032966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.035782 1.585916 1.162803 2 6 0 0.827806 0.951538 1.409199 3 6 0 0.660669 -0.199870 2.181614 4 1 0 -0.336217 -0.485220 2.547161 5 6 0 1.741703 -1.071962 2.301942 6 1 0 1.605750 -2.071951 2.745361 7 6 0 3.125978 -0.523652 2.339908 8 1 0 3.867374 -1.316549 2.046865 9 1 0 3.351627 -0.264005 3.412398 10 6 0 3.311985 0.713193 1.472779 11 1 0 3.668462 1.565892 2.116008 12 1 0 4.121046 0.531706 0.713800 13 6 0 2.062294 1.158003 0.793980 14 1 0 2.183181 1.949738 0.036598 15 1 0 0.957267 0.033617 -1.056775 16 6 0 1.770705 -0.510416 -0.570869 17 6 0 1.636446 -1.671432 0.219124 18 1 0 0.702313 -2.196593 0.433007 19 6 0 2.913179 -2.427589 0.099619 20 8 0 3.337495 -3.477335 0.555435 21 8 0 3.789101 -1.721170 -0.748933 22 6 0 3.121088 -0.561976 -1.194176 23 8 0 3.735916 0.143847 -1.977287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099513 0.000000 3 C 2.170726 1.396532 0.000000 4 H 2.509245 2.171216 1.099468 0.000000 5 C 3.394319 2.393063 1.394151 2.173051 0.000000 6 H 4.310349 3.395882 2.171561 2.515598 1.102308 7 C 3.979017 2.885134 2.491514 3.468605 1.489396 8 H 4.943732 3.845752 3.398247 4.314114 2.154846 9 H 4.467373 3.443839 2.959763 3.794438 2.116072 10 C 3.473510 2.496397 2.892336 3.987464 2.517950 11 H 3.824973 2.991042 3.488415 4.520000 3.271887 12 H 4.311865 3.391942 3.829346 4.925702 3.279515 13 C 2.172800 1.394662 2.394556 3.395096 2.710991 14 H 2.514856 2.171976 3.397050 4.310373 3.802283 15 H 2.884840 2.634457 3.260314 3.864019 3.621964 16 C 3.265520 2.635724 2.984088 3.763225 2.927322 17 C 3.781162 2.991680 2.639887 3.273874 2.169924 18 H 3.922341 3.298398 2.654479 2.911526 2.416204 19 C 5.092636 4.181181 3.790941 4.507974 2.839068 20 O 6.114279 5.161625 4.533391 5.139639 3.373820 21 O 5.405671 4.535435 4.548576 5.423103 3.731105 22 C 4.487161 3.785159 4.192939 5.094747 3.792838 23 O 5.115215 4.536271 5.183796 6.119527 4.875128 6 7 8 9 10 6 H 0.000000 7 C 2.207422 0.000000 8 H 2.484647 1.124379 0.000000 9 H 2.600325 1.126308 1.799590 0.000000 10 C 3.505386 1.521939 2.181257 2.172236 0.000000 11 H 4.229038 2.170395 2.890123 2.264848 1.126016 12 H 4.151263 2.179029 2.292914 2.916777 1.124085 13 C 3.801174 2.519778 3.309297 3.246629 1.490085 14 H 4.883115 3.508812 4.188832 4.202613 2.205869 15 H 4.394336 4.068330 4.463659 5.078882 3.522097 16 C 3.669194 3.210851 3.449406 4.292604 2.837122 17 C 2.557974 2.834401 2.905790 3.888405 3.172620 18 H 2.485702 3.508440 3.660140 4.430635 4.044548 19 C 2.972507 2.947737 2.436527 3.980934 3.450960 20 O 3.125671 3.457358 2.678457 4.299759 4.289837 21 O 4.135234 3.378567 2.826009 4.430732 3.330130 22 C 4.482881 3.534295 3.410376 4.621954 2.962288 23 O 5.634782 4.410867 4.282970 5.418738 3.522333 11 12 13 14 15 11 H 0.000000 12 H 1.800155 0.000000 13 C 2.119884 2.153402 0.000000 14 H 2.584056 2.494943 1.102309 0.000000 15 H 4.445784 3.659581 2.431177 2.523856 0.000000 16 C 3.889967 2.874108 2.175192 2.567394 1.092593 17 C 4.267027 3.357344 2.918477 3.666757 2.235262 18 H 5.078073 4.382944 3.637741 4.420653 2.694121 19 C 4.536977 3.254779 3.750015 4.438227 3.349682 20 O 5.289524 4.087963 4.813461 5.572680 4.537785 21 O 4.362019 2.706515 3.694872 4.083088 3.345644 22 C 3.973003 2.415870 2.834102 2.950116 2.248496 23 O 4.333800 2.746035 3.392557 3.118968 2.929229 16 17 18 19 20 16 C 0.000000 17 C 1.410699 0.000000 18 H 2.234373 1.092769 0.000000 19 C 2.330311 1.488657 2.247762 0.000000 20 O 3.539209 2.503589 2.932486 1.220566 0.000000 21 O 2.360414 2.360833 3.339352 1.409364 2.233705 22 C 1.488188 2.330766 3.342180 2.279833 3.406947 23 O 2.503622 3.539383 4.526579 3.406276 4.436933 21 22 23 21 O 0.000000 22 C 1.410040 0.000000 23 O 2.233824 1.220435 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.876767 1.381398 -1.345401 2 6 0 -2.286307 0.779274 -0.639898 3 6 0 -2.327418 -0.615548 -0.695422 4 1 0 -2.947096 -1.124785 -1.447423 5 6 0 -1.418079 -1.330332 0.082938 6 1 0 -1.290921 -2.415628 -0.062129 7 6 0 -1.013810 -0.797754 1.413813 8 1 0 -0.030598 -1.242700 1.729322 9 1 0 -1.775462 -1.157609 2.161449 10 6 0 -0.940334 0.721653 1.461775 11 1 0 -1.636093 1.100715 2.261865 12 1 0 0.092718 1.046647 1.763020 13 6 0 -1.331701 1.377461 0.182282 14 1 0 -1.143039 2.461796 0.121374 15 1 0 -0.041584 1.385783 -1.878337 16 6 0 0.311047 0.723085 -1.084459 17 6 0 0.279370 -0.687094 -1.105962 18 1 0 -0.081645 -1.307546 -1.929887 19 6 0 1.396982 -1.159402 -0.243427 20 8 0 1.827038 -2.253299 0.085543 21 8 0 2.078081 -0.042330 0.280561 22 6 0 1.460830 1.119477 -0.226803 23 8 0 1.963258 2.181506 0.103536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206415 0.8769244 0.6730970 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 470.2768942647 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 0.015974 -0.002351 -0.019156 Ang= 2.87 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) = -0.503564615508E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 1 -0.000002993 0.000022602 -0.000028705 2 6 0.000497663 0.000373988 -0.000728924 3 6 -0.000103476 -0.000174803 0.000096797 4 1 -0.000017780 0.000007301 -0.000045820 5 6 -0.000087506 -0.000228045 0.000146342 6 1 0.000181444 0.000068647 0.000027645 7 6 0.000340653 -0.000524611 -0.000019787 8 1 -0.000252440 0.000206809 -0.000310332 9 1 0.000088387 0.000261769 -0.000088382 10 6 -0.000054062 -0.000110008 -0.000278422 11 1 -0.000136692 -0.000001920 0.000040484 12 1 0.000087248 0.000043037 -0.000010856 13 6 -0.000360385 0.000084548 0.000522263 14 1 -0.000036703 -0.000201286 -0.000106959 15 1 0.000128930 -0.000054770 0.000037336 16 6 0.000134846 -0.000718775 0.000604285 17 6 -0.000091580 0.000477609 -0.000689375 18 1 0.000017830 0.000114498 0.000144538 19 6 -0.000096459 0.000132029 0.000115495 20 8 -0.000018963 0.000021178 0.000005460 21 8 -0.000162383 0.000102538 -0.000126128 22 6 -0.000111443 -0.000201094 0.000290031 23 8 0.000055866 0.000298759 0.000403014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728924 RMS 0.000255645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653015 RMS 0.000111130 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 12 13 14 15 16 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 --- -0.03470 0.00100 0.00335 0.00671 0.00799 Eigenvalues --- 0.00990 0.01049 0.01170 0.01437 0.01569 Eigenvalues --- 0.01699 0.01759 0.02102 0.02283 0.02354 Eigenvalues --- 0.02548 0.02736 0.02846 0.02877 0.03162 Eigenvalues --- 0.03233 0.03361 0.03767 0.03967 0.03995 Eigenvalues --- 0.04211 0.04376 0.05052 0.06579 0.07319 Eigenvalues --- 0.08057 0.08458 0.08541 0.10661 0.10939 Eigenvalues --- 0.11108 0.12022 0.14006 0.14550 0.19006 Eigenvalues --- 0.22342 0.25557 0.27919 0.28894 0.30659 Eigenvalues --- 0.31087 0.31868 0.32835 0.32971 0.34169 Eigenvalues --- 0.34438 0.35312 0.36159 0.36547 0.37779 Eigenvalues --- 0.40661 0.42594 0.46290 0.48617 0.50078 Eigenvalues --- 0.63365 1.16737 1.180801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 D101 R9 D85 1 0.49907 0.38645 0.19402 0.19233 -0.18476 D102 D58 D5 D61 D64 1 0.17745 -0.14727 0.13695 -0.13601 -0.13491 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00278 0.00056 0.00023 -0.03470 2 R2 -0.02905 0.08885 -0.00032 0.00100 3 R3 0.05092 -0.09450 -0.00031 0.00335 4 R4 -0.00277 0.00016 0.00002 0.00671 5 R5 0.05380 -0.08811 0.00001 0.00799 6 R6 0.01298 -0.01158 -0.00007 0.00990 7 R7 0.01922 -0.01002 -0.00001 0.01049 8 R8 -0.27092 0.38645 0.00011 0.01170 9 R9 -0.07556 0.19233 -0.00011 0.01437 10 R10 0.08130 0.00756 -0.00002 0.01569 11 R11 0.01025 0.00430 0.00005 0.01699 12 R12 -0.00306 0.00197 -0.00012 0.01759 13 R13 0.00821 0.00295 -0.00009 0.02102 14 R14 0.23063 0.00995 -0.00010 0.02283 15 R15 0.18619 -0.00424 0.00010 0.02354 16 R16 -0.00269 0.00027 0.00002 0.02548 17 R17 -0.00248 0.00162 0.00007 0.02736 18 R18 0.03275 -0.01085 0.00002 0.02846 19 R19 0.00705 -0.00238 0.00012 0.02877 20 R20 -0.42217 0.49907 0.00009 0.03162 21 R21 0.01248 -0.00552 0.00001 0.03233 22 R22 0.05928 -0.11596 0.00003 0.03361 23 R23 0.00239 0.01072 0.00000 0.03767 24 R24 0.01102 -0.00771 0.00005 0.03967 25 R25 0.00837 0.00817 -0.00006 0.03995 26 R26 0.00013 -0.00335 0.00016 0.04211 27 R27 -0.00353 0.00297 -0.00006 0.04376 28 R28 -0.00039 0.00503 -0.00036 0.05052 29 R29 0.00017 -0.00464 0.00015 0.06579 30 A1 0.02479 -0.03288 -0.00017 0.07319 31 A2 -0.00663 0.01703 -0.00013 0.08057 32 A3 -0.01328 0.01601 0.00011 0.08458 33 A4 0.02297 -0.03579 0.00014 0.08541 34 A5 -0.01036 0.01374 0.00001 0.10661 35 A6 -0.00766 0.01932 0.00013 0.10939 36 A7 -0.00782 0.01834 -0.00021 0.11108 37 A8 -0.03861 0.02307 0.00010 0.12022 38 A9 0.02275 -0.01707 0.00008 0.14006 39 A10 -0.01373 0.01148 -0.00009 0.14550 40 A11 0.09266 -0.08606 0.00027 0.19006 41 A12 0.03638 -0.03005 0.00005 0.22342 42 A13 -0.09727 0.10218 -0.00034 0.25557 43 A14 -0.08591 0.08275 -0.00011 0.27919 44 A15 -0.00377 0.00703 0.00010 0.28894 45 A16 -0.00498 -0.00837 0.00036 0.30659 46 A17 -0.01873 0.01851 0.00042 0.31087 47 A18 -0.00293 -0.00951 0.00013 0.31868 48 A19 0.01073 -0.00142 -0.00005 0.32835 49 A20 0.02059 -0.00851 -0.00027 0.32971 50 A21 -0.01022 -0.01594 -0.00002 0.34169 51 A22 0.08320 -0.04998 -0.00008 0.34438 52 A23 -0.04766 0.01895 -0.00047 0.35312 53 A24 0.00444 -0.00729 0.00009 0.36159 54 A25 -0.00205 0.00148 0.00008 0.36547 55 A26 -0.00543 0.01063 0.00004 0.37779 56 A27 0.00690 0.00347 0.00007 0.40661 57 A28 -0.00070 -0.01258 0.00018 0.42594 58 A29 -0.00218 0.00339 -0.00069 0.46290 59 A30 -0.05181 0.04163 0.00001 0.48617 60 A31 -0.01612 0.00729 -0.00049 0.50078 61 A32 0.06474 -0.06764 -0.00029 0.63365 62 A33 0.00852 0.00974 -0.00010 1.16737 63 A34 0.08448 -0.08031 -0.00007 1.18080 64 A35 0.00062 -0.00083 0.000001000.00000 65 A36 0.10433 -0.06067 0.000001000.00000 66 A37 -0.01193 0.02484 0.000001000.00000 67 A38 0.06215 -0.07560 0.000001000.00000 68 A39 -0.04797 0.02901 0.000001000.00000 69 A40 -0.02742 0.01587 0.000001000.00000 70 A41 -0.00512 0.01100 0.000001000.00000 71 A42 0.04101 -0.04503 0.000001000.00000 72 A43 0.07307 -0.08970 0.000001000.00000 73 A44 0.04168 -0.03572 0.000001000.00000 74 A45 0.04563 -0.06122 0.000001000.00000 75 A46 0.02783 -0.02237 0.000001000.00000 76 A47 -0.05233 0.05134 0.000001000.00000 77 A48 -0.00920 0.02543 0.000001000.00000 78 A49 -0.02032 0.01281 0.000001000.00000 79 A50 -0.00137 0.00775 0.000001000.00000 80 A51 -0.00101 -0.01560 0.000001000.00000 81 A52 0.00237 0.00781 0.000001000.00000 82 A53 -0.03280 0.03226 0.000001000.00000 83 A54 0.01728 -0.01217 0.000001000.00000 84 A55 -0.03214 0.02221 0.000001000.00000 85 A56 0.01982 -0.05174 0.000001000.00000 86 A57 -0.00169 -0.00822 0.000001000.00000 87 A58 -0.00175 0.01001 0.000001000.00000 88 A59 0.00346 -0.00158 0.000001000.00000 89 D1 -0.00732 0.00810 0.000001000.00000 90 D2 0.02520 -0.00837 0.000001000.00000 91 D3 -0.03867 0.00525 0.000001000.00000 92 D4 -0.00614 -0.01122 0.000001000.00000 93 D5 -0.16260 0.13695 0.000001000.00000 94 D6 0.00295 -0.03063 0.000001000.00000 95 D7 -0.03450 0.01019 0.000001000.00000 96 D8 -0.12794 0.13473 0.000001000.00000 97 D9 0.03761 -0.03284 0.000001000.00000 98 D10 0.00015 0.00798 0.000001000.00000 99 D11 -0.04149 0.05090 0.000001000.00000 100 D12 0.12824 -0.09811 0.000001000.00000 101 D13 0.07957 -0.05728 0.000001000.00000 102 D14 -0.00580 0.02890 0.000001000.00000 103 D15 0.16393 -0.12011 0.000001000.00000 104 D16 0.11525 -0.07928 0.000001000.00000 105 D17 0.08181 -0.06883 0.000001000.00000 106 D18 0.07031 -0.05126 0.000001000.00000 107 D19 -0.08793 0.07772 0.000001000.00000 108 D20 -0.09942 0.09529 0.000001000.00000 109 D21 -0.09827 0.05726 0.000001000.00000 110 D22 -0.09011 0.06953 0.000001000.00000 111 D23 -0.10091 0.07452 0.000001000.00000 112 D24 0.06246 -0.08676 0.000001000.00000 113 D25 0.07062 -0.07449 0.000001000.00000 114 D26 0.05982 -0.06949 0.000001000.00000 115 D27 -0.05988 0.02521 0.000001000.00000 116 D28 -0.05172 0.03748 0.000001000.00000 117 D29 -0.06252 0.04248 0.000001000.00000 118 D30 -0.00777 -0.01250 0.000001000.00000 119 D31 0.01016 -0.02187 0.000001000.00000 120 D32 0.01255 -0.01381 0.000001000.00000 121 D33 0.00148 -0.00907 0.000001000.00000 122 D34 0.01941 -0.01844 0.000001000.00000 123 D35 0.02180 -0.01038 0.000001000.00000 124 D36 0.02066 -0.02731 0.000001000.00000 125 D37 0.03859 -0.03668 0.000001000.00000 126 D38 0.04098 -0.02862 0.000001000.00000 127 D39 0.00134 -0.01097 0.000001000.00000 128 D40 0.03637 -0.02380 0.000001000.00000 129 D41 -0.02760 0.02524 0.000001000.00000 130 D42 -0.03697 0.01367 0.000001000.00000 131 D43 -0.00854 -0.00263 0.000001000.00000 132 D44 -0.03054 0.03044 0.000001000.00000 133 D45 -0.02082 0.03126 0.000001000.00000 134 D46 -0.02923 0.04462 0.000001000.00000 135 D47 -0.04101 0.05225 0.000001000.00000 136 D48 -0.03130 0.05306 0.000001000.00000 137 D49 -0.03970 0.06643 0.000001000.00000 138 D50 -0.02643 0.03499 0.000001000.00000 139 D51 -0.01672 0.03581 0.000001000.00000 140 D52 -0.02512 0.04917 0.000001000.00000 141 D53 -0.01017 0.00094 0.000001000.00000 142 D54 -0.04634 0.01880 0.000001000.00000 143 D55 -0.00961 -0.00567 0.000001000.00000 144 D56 0.07689 -0.08542 0.000001000.00000 145 D57 0.05457 -0.08228 0.000001000.00000 146 D58 0.14233 -0.14727 0.000001000.00000 147 D59 -0.02060 0.01184 0.000001000.00000 148 D60 0.02816 -0.02955 0.000001000.00000 149 D61 0.14063 -0.13601 0.000001000.00000 150 D62 -0.02229 0.02311 0.000001000.00000 151 D63 0.02646 -0.01828 0.000001000.00000 152 D64 0.13398 -0.13491 0.000001000.00000 153 D65 -0.02895 0.02421 0.000001000.00000 154 D66 0.01981 -0.01719 0.000001000.00000 155 D67 -0.00535 -0.00571 0.000001000.00000 156 D68 0.00865 -0.01924 0.000001000.00000 157 D69 -0.00670 -0.00888 0.000001000.00000 158 D70 -0.03079 0.00927 0.000001000.00000 159 D71 -0.01679 -0.00427 0.000001000.00000 160 D72 -0.03214 0.00609 0.000001000.00000 161 D73 -0.00104 -0.00047 0.000001000.00000 162 D74 0.01296 -0.01400 0.000001000.00000 163 D75 -0.00239 -0.00364 0.000001000.00000 164 D76 -0.00265 0.01609 0.000001000.00000 165 D77 0.10212 -0.11451 0.000001000.00000 166 D78 -0.06285 0.06428 0.000001000.00000 167 D79 -0.10832 0.06244 0.000001000.00000 168 D80 -0.10872 0.06693 0.000001000.00000 169 D81 -0.00355 -0.06816 0.000001000.00000 170 D82 -0.16852 0.11064 0.000001000.00000 171 D83 0.06015 -0.05416 0.000001000.00000 172 D84 0.05975 -0.04968 0.000001000.00000 173 D85 0.16492 -0.18476 0.000001000.00000 174 D86 -0.00005 -0.00597 0.000001000.00000 175 D87 0.01601 0.01327 0.000001000.00000 176 D88 0.01726 0.03415 0.000001000.00000 177 D89 0.16315 -0.12763 0.000001000.00000 178 D90 0.17079 -0.10069 0.000001000.00000 179 D91 0.17204 -0.07981 0.000001000.00000 180 D92 -0.00160 -0.01421 0.000001000.00000 181 D93 0.00604 0.01272 0.000001000.00000 182 D94 0.00729 0.03361 0.000001000.00000 183 D95 -0.05999 0.06949 0.000001000.00000 184 D96 -0.06454 0.05291 0.000001000.00000 185 D97 -0.06077 0.08275 0.000001000.00000 186 D98 -0.06532 0.06617 0.000001000.00000 187 D99 -0.00134 0.01400 0.000001000.00000 188 D100 -0.00589 -0.00258 0.000001000.00000 189 D101 -0.16673 0.19402 0.000001000.00000 190 D102 -0.17128 0.17745 0.000001000.00000 191 D103 -0.02331 0.01778 0.000001000.00000 192 D104 0.00948 0.01062 0.000001000.00000 193 D105 -0.02690 0.00471 0.000001000.00000 194 D106 0.00588 -0.00246 0.000001000.00000 195 D107 -0.00933 -0.01473 0.000001000.00000 196 D108 -0.01028 -0.03131 0.000001000.00000 RFO step: Lambda0=1.584614201D-06 Lambda=-1.31248857D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02041212 RMS(Int)= 0.00022974 Iteration 2 RMS(Cart)= 0.00024749 RMS(Int)= 0.00010548 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07778 0.00002 0.00000 -0.00009 -0.00009 2.07769 R2 2.63906 0.00029 0.00000 0.00096 0.00104 2.64010 R3 2.63553 -0.00065 0.00000 0.00059 0.00063 2.63616 R4 2.07769 0.00000 0.00000 -0.00004 -0.00004 2.07765 R5 2.63456 0.00008 0.00000 -0.00077 -0.00073 2.63383 R6 2.08306 -0.00010 0.00000 0.00013 0.00017 2.08323 R7 2.81455 0.00012 0.00000 0.00030 0.00029 2.81485 R8 4.10056 -0.00006 0.00000 0.00251 0.00238 4.10295 R9 4.83387 0.00002 0.00000 0.00109 0.00103 4.83490 R10 4.69730 0.00003 0.00000 0.03354 0.03360 4.73089 R11 2.12477 -0.00026 0.00000 -0.00085 -0.00072 2.12405 R12 2.12841 -0.00001 0.00000 -0.00030 -0.00030 2.12812 R13 2.87605 0.00005 0.00000 0.00054 0.00053 2.87658 R14 5.34038 -0.00011 0.00000 -0.11656 -0.11628 5.22410 R15 6.44468 -0.00039 0.00000 -0.14744 -0.14781 6.29687 R16 2.12786 -0.00002 0.00000 0.00022 0.00022 2.12808 R17 2.12421 0.00006 0.00000 -0.00011 -0.00012 2.12410 R18 2.81585 -0.00009 0.00000 -0.00057 -0.00052 2.81533 R19 2.08306 -0.00008 0.00000 -0.00016 -0.00016 2.08290 R20 4.11052 -0.00026 0.00000 -0.00970 -0.00961 4.10090 R21 2.06470 -0.00014 0.00000 -0.00011 -0.00011 2.06459 R22 2.66583 -0.00063 0.00000 -0.00236 -0.00237 2.66347 R23 2.81227 -0.00031 0.00000 -0.00030 -0.00031 2.81195 R24 2.06503 -0.00005 0.00000 -0.00060 -0.00059 2.06445 R25 2.81315 -0.00011 0.00000 -0.00091 -0.00092 2.81223 R26 2.30654 -0.00002 0.00000 -0.00014 -0.00014 2.30639 R27 2.66331 -0.00004 0.00000 0.00090 0.00085 2.66417 R28 2.66459 -0.00022 0.00000 -0.00094 -0.00083 2.66376 R29 2.30629 -0.00006 0.00000 0.00020 0.00020 2.30649 A1 2.10092 0.00001 0.00000 0.00029 0.00032 2.10124 A2 2.10709 -0.00004 0.00000 0.00017 0.00020 2.10729 A3 2.06232 0.00003 0.00000 -0.00044 -0.00050 2.06182 A4 2.10178 0.00001 0.00000 -0.00021 -0.00019 2.10159 A5 2.06085 -0.00009 0.00000 -0.00094 -0.00099 2.05986 A6 2.10833 0.00007 0.00000 0.00044 0.00046 2.10879 A7 2.10198 0.00006 0.00000 0.00025 0.00031 2.10230 A8 2.08586 0.00000 0.00000 0.00297 0.00298 2.08885 A9 1.62318 -0.00012 0.00000 -0.00207 -0.00215 1.62102 A10 2.02455 -0.00004 0.00000 -0.00244 -0.00250 2.02205 A11 1.70068 0.00008 0.00000 -0.00071 -0.00069 1.69998 A12 1.74290 -0.00001 0.00000 0.00096 0.00100 1.74390 A13 0.99941 -0.00005 0.00000 0.00074 0.00071 1.00013 A14 1.28294 -0.00006 0.00000 -0.00616 -0.00623 1.27671 A15 1.92473 0.00008 0.00000 -0.00011 -0.00013 1.92460 A16 1.87061 0.00004 0.00000 0.00127 0.00106 1.87167 A17 1.98040 -0.00010 0.00000 0.00045 0.00031 1.98071 A18 1.85317 -0.00002 0.00000 0.00404 0.00391 1.85708 A19 1.92198 0.00000 0.00000 -0.00156 -0.00146 1.92052 A20 1.90784 0.00002 0.00000 -0.00381 -0.00342 1.90442 A21 2.31619 -0.00006 0.00000 0.03954 0.03961 2.35580 A22 4.07423 0.00009 0.00000 -0.00941 -0.00946 4.06477 A23 1.51814 -0.00009 0.00000 0.02241 0.02239 1.54052 A24 1.90566 0.00002 0.00000 -0.00009 -0.00001 1.90565 A25 1.91926 -0.00003 0.00000 0.00107 0.00105 1.92031 A26 1.98192 0.00004 0.00000 -0.00109 -0.00117 1.98075 A27 1.85470 0.00002 0.00000 -0.00087 -0.00088 1.85382 A28 1.87515 -0.00009 0.00000 -0.00119 -0.00118 1.87397 A29 1.92223 0.00004 0.00000 0.00209 0.00213 1.92436 A30 2.09117 0.00018 0.00000 -0.00227 -0.00232 2.08885 A31 2.10191 -0.00013 0.00000 0.00029 0.00035 2.10225 A32 1.61539 -0.00007 0.00000 0.00535 0.00529 1.62068 A33 2.02131 -0.00001 0.00000 0.00234 0.00233 2.02365 A34 1.74091 -0.00004 0.00000 -0.00056 -0.00054 1.74038 A35 1.70570 -0.00001 0.00000 -0.00596 -0.00591 1.69979 A36 1.56773 -0.00008 0.00000 -0.00484 -0.00472 1.56301 A37 1.86779 0.00016 0.00000 0.00847 0.00822 1.87600 A38 1.73933 -0.00019 0.00000 -0.00435 -0.00426 1.73507 A39 2.19937 0.00000 0.00000 0.00004 0.00003 2.19940 A40 2.10197 -0.00008 0.00000 0.00024 0.00018 2.10215 A41 1.86753 0.00013 0.00000 0.00012 0.00021 1.86773 A42 1.88130 0.00000 0.00000 -0.00730 -0.00738 1.87392 A43 1.55716 -0.00001 0.00000 0.00838 0.00842 1.56558 A44 1.74749 -0.00006 0.00000 -0.01144 -0.01149 1.73600 A45 2.32274 -0.00003 0.00000 -0.00711 -0.00736 2.31538 A46 1.58084 -0.00005 0.00000 -0.01845 -0.01850 1.56233 A47 2.19750 0.00000 0.00000 0.00076 0.00079 2.19830 A48 1.86655 0.00003 0.00000 0.00143 0.00137 1.86792 A49 2.09988 0.00000 0.00000 0.00238 0.00241 2.10229 A50 2.35326 0.00002 0.00000 0.00107 0.00110 2.35436 A51 1.90367 -0.00008 0.00000 -0.00148 -0.00154 1.90213 A52 2.02625 0.00006 0.00000 0.00042 0.00045 2.02670 A53 1.03948 0.00007 0.00000 0.02646 0.02660 1.06608 A54 1.88361 -0.00007 0.00000 0.00071 0.00082 1.88443 A55 1.37779 0.00005 0.00000 0.02162 0.02169 1.39948 A56 2.24917 -0.00014 0.00000 -0.03889 -0.03897 2.21019 A57 1.90299 0.00000 0.00000 -0.00025 -0.00051 1.90248 A58 2.35441 -0.00005 0.00000 -0.00158 -0.00157 2.35284 A59 2.02573 0.00005 0.00000 0.00196 0.00214 2.02787 D1 0.00439 0.00000 0.00000 -0.00204 -0.00203 0.00237 D2 2.97997 -0.00005 0.00000 -0.00675 -0.00677 2.97320 D3 -2.96689 0.00000 0.00000 -0.00218 -0.00214 -2.96904 D4 0.00869 -0.00005 0.00000 -0.00688 -0.00689 0.00180 D5 2.71499 0.00005 0.00000 -0.00405 -0.00405 2.71095 D6 -0.02049 -0.00008 0.00000 -0.00560 -0.00558 -0.02607 D7 -1.77467 -0.00001 0.00000 -0.00191 -0.00193 -1.77659 D8 -0.59754 0.00005 0.00000 -0.00390 -0.00392 -0.60145 D9 2.95016 -0.00007 0.00000 -0.00545 -0.00545 2.94471 D10 1.19599 0.00000 0.00000 -0.00176 -0.00180 1.19419 D11 -2.94975 0.00003 0.00000 0.00203 0.00210 -2.94765 D12 0.60279 -0.00002 0.00000 0.00042 0.00047 0.60326 D13 -1.19673 0.00006 0.00000 -0.00002 0.00003 -1.19670 D14 0.02518 -0.00002 0.00000 -0.00276 -0.00273 0.02245 D15 -2.70546 -0.00007 0.00000 -0.00437 -0.00436 -2.70983 D16 1.77820 0.00001 0.00000 -0.00481 -0.00480 1.77341 D17 1.70921 -0.00008 0.00000 -0.00282 -0.00290 1.70632 D18 1.34271 -0.00008 0.00000 -0.00786 -0.00782 1.33489 D19 -1.82953 -0.00002 0.00000 -0.00007 -0.00011 -1.82964 D20 -2.19604 -0.00002 0.00000 -0.00511 -0.00503 -2.20107 D21 -2.76525 0.00008 0.00000 0.01897 0.01892 -2.74633 D22 1.50803 0.00004 0.00000 0.01353 0.01376 1.52178 D23 -0.59978 0.00006 0.00000 0.01716 0.01713 -0.58265 D24 0.76962 0.00001 0.00000 0.01688 0.01678 0.78640 D25 -1.24030 -0.00003 0.00000 0.01145 0.01162 -1.22867 D26 2.93508 -0.00001 0.00000 0.01507 0.01499 2.95008 D27 -1.03431 -0.00006 0.00000 0.01790 0.01778 -1.01654 D28 -3.04423 -0.00010 0.00000 0.01246 0.01262 -3.03161 D29 1.13115 -0.00008 0.00000 0.01609 0.01599 1.14714 D30 1.01047 -0.00003 0.00000 0.02600 0.02596 1.03644 D31 -1.21843 -0.00003 0.00000 0.02356 0.02352 -1.19490 D32 2.95838 -0.00003 0.00000 0.02049 0.02048 2.97886 D33 3.12626 0.00002 0.00000 0.02578 0.02579 -3.13114 D34 0.89736 0.00002 0.00000 0.02333 0.02335 0.92071 D35 -1.20902 0.00002 0.00000 0.02026 0.02031 -1.18871 D36 -1.09525 -0.00001 0.00000 0.02327 0.02324 -1.07202 D37 2.95903 -0.00001 0.00000 0.02083 0.02080 2.97983 D38 0.85266 0.00000 0.00000 0.01776 0.01775 0.87041 D39 -0.01999 0.00002 0.00000 0.03370 0.03356 0.01357 D40 1.97159 0.00000 0.00000 0.01372 0.01378 1.98537 D41 1.43381 -0.00004 0.00000 0.00218 0.00208 1.43590 D42 -2.82849 0.00003 0.00000 0.00586 0.00543 -2.82306 D43 -0.76499 0.00004 0.00000 0.00281 0.00283 -0.76216 D44 2.12606 -0.00004 0.00000 -0.02882 -0.02883 2.09723 D45 -2.12855 -0.00002 0.00000 -0.02932 -0.02931 -2.15786 D46 0.03415 0.00003 0.00000 -0.02654 -0.02656 0.00759 D47 -1.99016 -0.00002 0.00000 -0.02985 -0.02990 -2.02006 D48 0.03841 0.00000 0.00000 -0.03034 -0.03037 0.00804 D49 2.20110 0.00006 0.00000 -0.02756 -0.02763 2.17348 D50 0.03937 -0.00003 0.00000 -0.02807 -0.02798 0.01139 D51 2.06795 -0.00001 0.00000 -0.02856 -0.02846 2.03949 D52 -2.05254 0.00004 0.00000 -0.02579 -0.02571 -2.07826 D53 -0.56718 -0.00004 0.00000 0.02137 0.02131 -0.54587 D54 1.91137 0.00021 0.00000 -0.01898 -0.01835 1.89302 D55 -2.55455 0.00006 0.00000 0.02396 0.02376 -2.53079 D56 -0.71193 -0.00012 0.00000 -0.00061 -0.00067 -0.71260 D57 1.73176 -0.00023 0.00000 -0.00635 -0.00622 1.72554 D58 0.54883 -0.00001 0.00000 0.02140 0.02145 0.57028 D59 -2.98080 0.00008 0.00000 0.02247 0.02253 -2.95827 D60 -1.17312 0.00004 0.00000 0.01601 0.01614 -1.15698 D61 -1.56033 0.00000 0.00000 0.02302 0.02302 -1.53731 D62 1.19323 0.00009 0.00000 0.02409 0.02410 1.21732 D63 3.00091 0.00006 0.00000 0.01762 0.01770 3.01861 D64 2.70991 0.00000 0.00000 0.02362 0.02361 2.73352 D65 -0.81972 0.00009 0.00000 0.02470 0.02469 -0.79503 D66 0.98796 0.00006 0.00000 0.01823 0.01830 1.00626 D67 1.17086 -0.00013 0.00000 0.02551 0.02556 1.19642 D68 -1.06102 -0.00014 0.00000 0.02535 0.02544 -1.03558 D69 -3.00249 -0.00025 0.00000 0.02438 0.02443 -2.97806 D70 -3.00325 0.00004 0.00000 0.02430 0.02429 -2.97895 D71 1.04806 0.00003 0.00000 0.02414 0.02417 1.07223 D72 -0.89342 -0.00008 0.00000 0.02317 0.02317 -0.87025 D73 -0.94410 0.00002 0.00000 0.02502 0.02503 -0.91906 D74 3.10721 0.00001 0.00000 0.02486 0.02491 3.13212 D75 1.16573 -0.00010 0.00000 0.02389 0.02391 1.18964 D76 0.02986 -0.00001 0.00000 -0.02917 -0.02921 0.00065 D77 1.81700 -0.00003 0.00000 -0.02359 -0.02365 1.79335 D78 -1.83596 0.00005 0.00000 -0.01383 -0.01379 -1.84975 D79 -1.76122 -0.00004 0.00000 -0.02966 -0.02965 -1.79087 D80 -1.75225 -0.00005 0.00000 -0.04481 -0.04470 -1.79695 D81 0.02593 -0.00006 0.00000 -0.02409 -0.02409 0.00183 D82 2.65615 0.00002 0.00000 -0.01432 -0.01423 2.64192 D83 1.88133 -0.00011 0.00000 -0.03056 -0.03056 1.85077 D84 1.89030 -0.00012 0.00000 -0.04570 -0.04561 1.84470 D85 -2.61471 -0.00013 0.00000 -0.02499 -0.02500 -2.63971 D86 0.01552 -0.00005 0.00000 -0.01522 -0.01514 0.00038 D87 1.91471 0.00023 0.00000 0.02652 0.02624 1.94095 D88 -1.23986 0.00029 0.00000 0.03988 0.03971 -1.20015 D89 2.78474 -0.00013 0.00000 -0.00497 -0.00483 2.77991 D90 -2.70118 0.00000 0.00000 0.01821 0.01812 -2.68306 D91 0.42743 0.00006 0.00000 0.03157 0.03160 0.45903 D92 -0.82423 -0.00004 0.00000 -0.00420 -0.00403 -0.82827 D93 -0.02697 0.00009 0.00000 0.01898 0.01891 -0.00805 D94 3.10164 0.00015 0.00000 0.03234 0.03239 3.13403 D95 1.18664 0.00000 0.00000 0.01688 0.01687 1.20351 D96 -1.95862 0.00001 0.00000 0.01887 0.01888 -1.93975 D97 0.77549 0.00003 0.00000 0.02033 0.02034 0.79583 D98 -2.36977 0.00004 0.00000 0.02232 0.02234 -2.34743 D99 -3.13718 -0.00001 0.00000 0.00476 0.00467 -3.13251 D100 0.00074 -0.00001 0.00000 0.00675 0.00667 0.00741 D101 -0.47263 0.00006 0.00000 0.01332 0.01333 -0.45930 D102 2.66529 0.00006 0.00000 0.01531 0.01534 2.68063 D103 1.61643 0.00004 0.00000 -0.00993 -0.01010 1.60633 D104 -0.01766 0.00007 0.00000 0.00517 0.00521 -0.01246 D105 -1.52806 0.00004 0.00000 -0.00836 -0.00851 -1.53658 D106 3.12103 0.00007 0.00000 0.00674 0.00679 3.12782 D107 0.02737 -0.00010 0.00000 -0.01470 -0.01468 0.01269 D108 -3.10398 -0.00015 0.00000 -0.02520 -0.02531 -3.12929 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.122197 0.001800 NO RMS Displacement 0.020391 0.001200 NO Predicted change in Energy=-7.052111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.047186 1.574597 1.166812 2 6 0 0.822010 0.946935 1.410463 3 6 0 0.667334 -0.203655 2.187671 4 1 0 -0.325201 -0.493699 2.561205 5 6 0 1.753006 -1.070794 2.297046 6 1 0 1.626303 -2.071326 2.742207 7 6 0 3.137101 -0.520721 2.318680 8 1 0 3.873823 -1.307358 1.999598 9 1 0 3.380868 -0.272471 3.389737 10 6 0 3.306611 0.729035 1.466312 11 1 0 3.644103 1.580701 2.121242 12 1 0 4.123489 0.571539 0.710446 13 6 0 2.052105 1.159735 0.787895 14 1 0 2.162716 1.946210 0.023620 15 1 0 0.976016 0.037649 -1.069254 16 6 0 1.777195 -0.511403 -0.568969 17 6 0 1.622188 -1.672408 0.214981 18 1 0 0.679376 -2.181792 0.427354 19 6 0 2.888820 -2.445642 0.103614 20 8 0 3.294386 -3.504308 0.555649 21 8 0 3.783531 -1.742770 -0.728879 22 6 0 3.139373 -0.567347 -1.165248 23 8 0 3.781421 0.153022 -1.912623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099467 0.000000 3 C 2.171376 1.397081 0.000000 4 H 2.509875 2.171572 1.099444 0.000000 5 C 3.393555 2.392492 1.393764 2.172962 0.000000 6 H 4.309894 3.395633 2.171480 2.515955 1.102400 7 C 3.982065 2.887650 2.493480 3.470891 1.489552 8 H 4.936953 3.839594 3.396337 4.313843 2.154600 9 H 4.483817 3.457200 2.968664 3.803992 2.116891 10 C 3.471690 2.494762 2.890683 3.985464 2.518569 11 H 3.812688 2.978435 3.471238 4.500230 3.261531 12 H 4.313807 3.395690 3.837725 4.934662 3.291466 13 C 2.173180 1.394994 2.394952 3.395593 2.709659 14 H 2.515682 2.172413 3.397235 4.310710 3.799821 15 H 2.899853 2.645660 3.280408 3.893036 3.628269 16 C 3.269970 2.637666 2.987569 3.770725 2.920196 17 C 3.773041 2.988381 2.638274 3.269012 2.171185 18 H 3.896813 3.282649 2.647997 2.900371 2.425437 19 C 5.090466 4.182002 3.782169 4.492189 2.826911 20 O 6.110229 5.163034 4.523186 5.117365 3.366052 21 O 5.410450 4.536729 4.537161 5.409853 3.705510 22 C 4.492282 3.781205 4.181545 5.088728 3.763370 23 O 5.114883 4.520101 5.161121 6.107187 4.830477 6 7 8 9 10 6 H 0.000000 7 C 2.205960 0.000000 8 H 2.487260 1.123997 0.000000 9 H 2.594932 1.126150 1.801800 0.000000 10 C 3.506189 1.522220 2.180142 2.169814 0.000000 11 H 4.218343 2.170716 2.899734 2.261111 1.126131 12 H 4.165180 2.180002 2.292270 2.905588 1.124024 13 C 3.800051 2.518819 3.297488 3.253676 1.489811 14 H 4.880476 3.507488 4.173497 4.211554 2.207118 15 H 4.404302 4.057112 4.429919 5.075637 3.512660 16 C 3.663333 3.191856 3.409828 4.277874 2.831990 17 C 2.558519 2.836704 2.896201 3.889968 3.189050 18 H 2.503481 3.518051 3.666207 4.440639 4.056440 19 C 2.948938 2.945077 2.420883 3.970313 3.479952 20 O 3.101125 3.469122 2.692086 4.299338 4.330202 21 O 4.100003 3.346474 2.764475 4.391687 3.340080 22 C 4.451914 3.484241 3.332159 4.570904 2.938313 23 O 5.591037 4.332782 4.176927 5.334464 3.460410 11 12 13 14 15 11 H 0.000000 12 H 1.799601 0.000000 13 C 2.118840 2.154671 0.000000 14 H 2.593862 2.491201 1.102223 0.000000 15 H 4.436097 3.654991 2.421992 2.499046 0.000000 16 C 3.885805 2.883533 2.170105 2.557274 1.092535 17 C 4.278398 3.396659 2.921317 3.663767 2.234076 18 H 5.080868 4.418472 3.630451 4.404963 2.693279 19 C 4.566477 3.316027 3.763917 4.452189 3.346815 20 O 5.332045 4.162200 4.832235 5.592126 4.534381 21 O 4.380421 2.746499 3.704453 4.099008 3.341839 22 C 3.958520 2.404948 2.824842 2.947072 2.248410 23 O 4.281260 2.678182 3.361072 3.095927 2.931702 16 17 18 19 20 16 C 0.000000 17 C 1.409446 0.000000 18 H 2.233398 1.092460 0.000000 19 C 2.330098 1.488170 2.248570 0.000000 20 O 3.538942 2.503629 2.933220 1.220489 0.000000 21 O 2.359495 2.359498 3.341466 1.409816 2.234344 22 C 1.488021 2.329817 3.345803 2.280522 3.407529 23 O 2.502756 3.538529 4.533159 3.408079 4.439103 21 22 23 21 O 0.000000 22 C 1.409601 0.000000 23 O 2.235013 1.220543 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.918612 1.254377 -1.385317 2 6 0 -2.308006 0.697802 -0.659913 3 6 0 -2.307951 -0.699279 -0.660614 4 1 0 -2.916657 -1.255496 -1.387854 5 6 0 -1.369212 -1.354436 0.134443 6 1 0 -1.208705 -2.440057 0.029802 7 6 0 -0.965086 -0.760850 1.439474 8 1 0 0.043156 -1.149740 1.748636 9 1 0 -1.697567 -1.125666 2.213162 10 6 0 -0.958832 0.761356 1.437593 11 1 0 -1.679103 1.135363 2.218298 12 1 0 0.055126 1.142472 1.737709 13 6 0 -1.368037 1.355223 0.133979 14 1 0 -1.207523 2.440418 0.026822 15 1 0 -0.068011 1.346198 -1.909521 16 6 0 0.292271 0.704013 -1.102410 17 6 0 0.293072 -0.705432 -1.102349 18 1 0 -0.065263 -1.347080 -1.910651 19 6 0 1.424699 -1.140442 -0.239310 20 8 0 1.883726 -2.219048 0.100542 21 8 0 2.077035 0.000369 0.271169 22 6 0 1.423679 1.140079 -0.239874 23 8 0 1.879686 2.220054 0.099888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198915 0.8820351 0.6760275 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 470.6404797606 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.011233 -0.001396 -0.012548 Ang= 1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504092153205E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 1 0.000001121 0.000003967 0.000010854 2 6 0.000439164 0.000019245 -0.000411195 3 6 -0.000163300 0.000543851 -0.000614831 4 1 0.000014540 0.000047071 0.000054929 5 6 0.000142189 -0.000829492 0.000557979 6 1 0.000052252 0.000029836 0.000007596 7 6 0.000008078 0.000211616 -0.000157527 8 1 -0.000023856 0.000049311 0.000046106 9 1 0.000157368 -0.000106634 0.000011729 10 6 0.000021130 0.000059882 -0.000050030 11 1 -0.000102807 -0.000009411 0.000054601 12 1 0.000059729 0.000041762 0.000040501 13 6 -0.000638019 -0.000067758 0.000571512 14 1 0.000112880 0.000082943 0.000126289 15 1 -0.000051990 -0.000057816 -0.000072497 16 6 -0.000192189 0.000352918 -0.000241567 17 6 -0.000135167 -0.000243500 0.000330382 18 1 -0.000033754 -0.000048887 0.000129701 19 6 -0.000063199 0.000325914 -0.000204951 20 8 -0.000010666 0.000032550 -0.000091934 21 8 0.000426333 -0.000045402 -0.000096049 22 6 -0.000094885 -0.000122698 0.000090817 23 8 0.000075046 -0.000269268 -0.000092415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829492 RMS 0.000238223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591639 RMS 0.000096717 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 12 13 14 15 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 --- -0.03435 0.00122 0.00290 0.00589 0.00803 Eigenvalues --- 0.00989 0.01043 0.01181 0.01426 0.01584 Eigenvalues --- 0.01696 0.01767 0.02147 0.02263 0.02337 Eigenvalues --- 0.02558 0.02690 0.02849 0.02970 0.03194 Eigenvalues --- 0.03295 0.03357 0.03762 0.03969 0.04037 Eigenvalues --- 0.04254 0.04418 0.05087 0.06593 0.07359 Eigenvalues --- 0.08080 0.08464 0.08548 0.10668 0.10950 Eigenvalues --- 0.11105 0.12012 0.14057 0.14603 0.19108 Eigenvalues --- 0.22456 0.25619 0.27955 0.28944 0.30686 Eigenvalues --- 0.31110 0.31912 0.32840 0.32978 0.34173 Eigenvalues --- 0.34442 0.35322 0.36163 0.36556 0.37900 Eigenvalues --- 0.40668 0.42595 0.46392 0.48653 0.50140 Eigenvalues --- 0.63474 1.16748 1.180841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 R9 D101 D85 1 0.50738 0.39893 0.22672 0.18697 -0.18345 D102 D58 D5 D8 D61 1 0.17131 -0.14859 0.14033 0.13312 -0.13225 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00272 0.00046 0.00005 -0.03435 2 R2 -0.02875 0.08970 0.00003 0.00122 3 R3 0.05038 -0.09275 -0.00006 0.00290 4 R4 -0.00271 0.00068 0.00006 0.00589 5 R5 0.05302 -0.08802 -0.00001 0.00803 6 R6 0.01289 -0.01116 0.00013 0.00989 7 R7 0.01919 -0.01306 -0.00001 0.01043 8 R8 -0.26691 0.39893 0.00006 0.01181 9 R9 -0.07150 0.22672 -0.00004 0.01426 10 R10 0.07692 0.05378 0.00004 0.01584 11 R11 0.01021 0.00143 -0.00005 0.01696 12 R12 -0.00295 0.00277 0.00003 0.01767 13 R13 0.00840 0.00247 0.00006 0.02147 14 R14 0.25094 0.02468 0.00008 0.02263 15 R15 0.21443 0.01288 -0.00003 0.02337 16 R16 -0.00267 0.00090 0.00008 0.02558 17 R17 -0.00239 0.00144 -0.00015 0.02690 18 R18 0.03214 -0.01095 -0.00005 0.02849 19 R19 0.00696 -0.00156 0.00012 0.02970 20 R20 -0.41900 0.50738 -0.00006 0.03194 21 R21 0.01228 -0.00489 -0.00025 0.03295 22 R22 0.05840 -0.11603 0.00000 0.03357 23 R23 0.00190 0.01507 -0.00001 0.03762 24 R24 0.01115 -0.00837 0.00009 0.03969 25 R25 0.00793 0.00718 0.00016 0.04037 26 R26 0.00017 -0.00311 0.00014 0.04254 27 R27 -0.00335 0.00520 -0.00015 0.04418 28 R28 -0.00030 0.00529 -0.00004 0.05087 29 R29 0.00014 -0.00491 0.00006 0.06593 30 A1 0.02431 -0.03342 -0.00007 0.07359 31 A2 -0.00670 0.01738 0.00021 0.08080 32 A3 -0.01286 0.01545 -0.00006 0.08464 33 A4 0.02284 -0.03734 -0.00017 0.08548 34 A5 -0.01024 0.01742 0.00001 0.10668 35 A6 -0.00748 0.01790 0.00007 0.10950 36 A7 -0.00728 0.02164 0.00002 0.11105 37 A8 -0.03867 0.02175 -0.00018 0.12012 38 A9 0.02165 -0.02115 -0.00029 0.14057 39 A10 -0.01317 0.00748 -0.00031 0.14603 40 A11 0.09290 -0.07297 -0.00058 0.19108 41 A12 0.03554 -0.03443 0.00006 0.22456 42 A13 -0.09711 0.09318 0.00039 0.25619 43 A14 -0.08480 0.06844 0.00021 0.27955 44 A15 -0.00401 0.00651 0.00001 0.28944 45 A16 -0.00485 -0.00468 0.00007 0.30686 46 A17 -0.01809 0.01953 0.00012 0.31110 47 A18 -0.00270 -0.01575 -0.00003 0.31912 48 A19 0.01089 0.00501 0.00002 0.32840 49 A20 0.01963 -0.01355 0.00001 0.32978 50 A21 -0.01875 -0.02230 0.00004 0.34173 51 A22 0.08429 -0.04859 0.00002 0.34442 52 A23 -0.05159 0.01565 0.00009 0.35322 53 A24 0.00449 -0.01072 -0.00023 0.36163 54 A25 -0.00176 0.00288 0.00014 0.36556 55 A26 -0.00609 0.01443 0.00019 0.37900 56 A27 0.00672 0.00587 -0.00012 0.40668 57 A28 -0.00027 -0.01716 -0.00014 0.42595 58 A29 -0.00207 0.00348 -0.00055 0.46392 59 A30 -0.05162 0.03907 0.00051 0.48653 60 A31 -0.01603 0.01229 0.00012 0.50140 61 A32 0.06360 -0.06235 -0.00004 0.63474 62 A33 0.00916 0.00470 -0.00004 1.16748 63 A34 0.08458 -0.08312 -0.00010 1.18084 64 A35 -0.00005 0.00296 0.000001000.00000 65 A36 0.10412 -0.04991 0.000001000.00000 66 A37 -0.01396 0.01860 0.000001000.00000 67 A38 0.06258 -0.07086 0.000001000.00000 68 A39 -0.04720 0.02819 0.000001000.00000 69 A40 -0.02651 0.01068 0.000001000.00000 70 A41 -0.00568 0.01175 0.000001000.00000 71 A42 0.04288 -0.03759 0.000001000.00000 72 A43 0.07039 -0.08923 0.000001000.00000 73 A44 0.04220 -0.04018 0.000001000.00000 74 A45 0.04711 -0.05780 0.000001000.00000 75 A46 0.03020 -0.02821 0.000001000.00000 76 A47 -0.05198 0.04507 0.000001000.00000 77 A48 -0.00833 0.02452 0.000001000.00000 78 A49 -0.01968 0.01666 0.000001000.00000 79 A50 -0.00113 0.00753 0.000001000.00000 80 A51 -0.00152 -0.01367 0.000001000.00000 81 A52 0.00265 0.00612 0.000001000.00000 82 A53 -0.03779 0.02919 0.000001000.00000 83 A54 0.01696 -0.01309 0.000001000.00000 84 A55 -0.03569 0.02217 0.000001000.00000 85 A56 0.02628 -0.05007 0.000001000.00000 86 A57 -0.00132 -0.00928 0.000001000.00000 87 A58 -0.00194 0.00936 0.000001000.00000 88 A59 0.00326 -0.00009 0.000001000.00000 89 D1 -0.00709 0.00426 0.000001000.00000 90 D2 0.02553 -0.00698 0.000001000.00000 91 D3 -0.03754 0.00629 0.000001000.00000 92 D4 -0.00492 -0.00495 0.000001000.00000 93 D5 -0.15939 0.14033 0.000001000.00000 94 D6 0.00371 -0.01902 0.000001000.00000 95 D7 -0.03229 0.01340 0.000001000.00000 96 D8 -0.12568 0.13312 0.000001000.00000 97 D9 0.03741 -0.02623 0.000001000.00000 98 D10 0.00142 0.00619 0.000001000.00000 99 D11 -0.04122 0.03808 0.000001000.00000 100 D12 0.12675 -0.10550 0.000001000.00000 101 D13 0.07953 -0.05676 0.000001000.00000 102 D14 -0.00535 0.02115 0.000001000.00000 103 D15 0.16261 -0.12244 0.000001000.00000 104 D16 0.11539 -0.07369 0.000001000.00000 105 D17 0.08076 -0.06495 0.000001000.00000 106 D18 0.07044 -0.04914 0.000001000.00000 107 D19 -0.08689 0.07644 0.000001000.00000 108 D20 -0.09721 0.09225 0.000001000.00000 109 D21 -0.10030 0.05267 0.000001000.00000 110 D22 -0.09232 0.07058 0.000001000.00000 111 D23 -0.10241 0.07873 0.000001000.00000 112 D24 0.05850 -0.08757 0.000001000.00000 113 D25 0.06648 -0.06966 0.000001000.00000 114 D26 0.05639 -0.06152 0.000001000.00000 115 D27 -0.06358 0.01268 0.000001000.00000 116 D28 -0.05560 0.03058 0.000001000.00000 117 D29 -0.06569 0.03873 0.000001000.00000 118 D30 -0.01254 -0.00882 0.000001000.00000 119 D31 0.00556 -0.01336 0.000001000.00000 120 D32 0.00819 -0.00950 0.000001000.00000 121 D33 -0.00323 -0.00069 0.000001000.00000 122 D34 0.01487 -0.00523 0.000001000.00000 123 D35 0.01751 -0.00138 0.000001000.00000 124 D36 0.01637 -0.02063 0.000001000.00000 125 D37 0.03447 -0.02517 0.000001000.00000 126 D38 0.03710 -0.02132 0.000001000.00000 127 D39 -0.00378 -0.00146 0.000001000.00000 128 D40 0.03255 -0.01702 0.000001000.00000 129 D41 -0.02719 0.03280 0.000001000.00000 130 D42 -0.03645 0.02184 0.000001000.00000 131 D43 -0.00891 -0.00060 0.000001000.00000 132 D44 -0.02613 0.02488 0.000001000.00000 133 D45 -0.01643 0.02740 0.000001000.00000 134 D46 -0.02498 0.04478 0.000001000.00000 135 D47 -0.03629 0.05166 0.000001000.00000 136 D48 -0.02658 0.05418 0.000001000.00000 137 D49 -0.03513 0.07156 0.000001000.00000 138 D50 -0.02199 0.02765 0.000001000.00000 139 D51 -0.01229 0.03017 0.000001000.00000 140 D52 -0.02084 0.04755 0.000001000.00000 141 D53 -0.01442 0.00857 0.000001000.00000 142 D54 -0.04239 0.03991 0.000001000.00000 143 D55 -0.01267 0.00035 0.000001000.00000 144 D56 0.07637 -0.08388 0.000001000.00000 145 D57 0.05594 -0.08043 0.000001000.00000 146 D58 0.13737 -0.14859 0.000001000.00000 147 D59 -0.02350 0.00507 0.000001000.00000 148 D60 0.02478 -0.03506 0.000001000.00000 149 D61 0.13571 -0.13225 0.000001000.00000 150 D62 -0.02516 0.02141 0.000001000.00000 151 D63 0.02311 -0.01871 0.000001000.00000 152 D64 0.12896 -0.13148 0.000001000.00000 153 D65 -0.03191 0.02218 0.000001000.00000 154 D66 0.01637 -0.01794 0.000001000.00000 155 D67 -0.00980 0.00401 0.000001000.00000 156 D68 0.00327 -0.01103 0.000001000.00000 157 D69 -0.01154 -0.00090 0.000001000.00000 158 D70 -0.03472 0.01655 0.000001000.00000 159 D71 -0.02165 0.00151 0.000001000.00000 160 D72 -0.03646 0.01165 0.000001000.00000 161 D73 -0.00505 0.00243 0.000001000.00000 162 D74 0.00802 -0.01261 0.000001000.00000 163 D75 -0.00679 -0.00247 0.000001000.00000 164 D76 0.00154 0.01099 0.000001000.00000 165 D77 0.10468 -0.11619 0.000001000.00000 166 D78 -0.05999 0.06140 0.000001000.00000 167 D79 -0.10245 0.04843 0.000001000.00000 168 D80 -0.10090 0.04942 0.000001000.00000 169 D81 0.00069 -0.07875 0.000001000.00000 170 D82 -0.16398 0.09884 0.000001000.00000 171 D83 0.06389 -0.05627 0.000001000.00000 172 D84 0.06545 -0.05528 0.000001000.00000 173 D85 0.16703 -0.18345 0.000001000.00000 174 D86 0.00236 -0.00586 0.000001000.00000 175 D87 0.01046 0.00979 0.000001000.00000 176 D88 0.00957 0.02979 0.000001000.00000 177 D89 0.16172 -0.11521 0.000001000.00000 178 D90 0.16541 -0.08964 0.000001000.00000 179 D91 0.16452 -0.06964 0.000001000.00000 180 D92 -0.00106 -0.01154 0.000001000.00000 181 D93 0.00263 0.01404 0.000001000.00000 182 D94 0.00174 0.03404 0.000001000.00000 183 D95 -0.06285 0.06093 0.000001000.00000 184 D96 -0.06744 0.04528 0.000001000.00000 185 D97 -0.06354 0.07906 0.000001000.00000 186 D98 -0.06814 0.06341 0.000001000.00000 187 D99 -0.00201 0.01151 0.000001000.00000 188 D100 -0.00661 -0.00414 0.000001000.00000 189 D101 -0.16719 0.18697 0.000001000.00000 190 D102 -0.17178 0.17131 0.000001000.00000 191 D103 -0.01973 0.02201 0.000001000.00000 192 D104 0.00808 0.01315 0.000001000.00000 193 D105 -0.02336 0.00967 0.000001000.00000 194 D106 0.00445 0.00080 0.000001000.00000 195 D107 -0.00660 -0.01679 0.000001000.00000 196 D108 -0.00590 -0.03260 0.000001000.00000 RFO step: Lambda0=6.617224909D-08 Lambda=-1.77930933D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00322189 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07769 0.00000 0.00000 0.00007 0.00007 2.07776 R2 2.64010 -0.00006 0.00000 -0.00059 -0.00059 2.63951 R3 2.63616 -0.00059 0.00000 -0.00150 -0.00151 2.63465 R4 2.07765 -0.00001 0.00000 0.00011 0.00011 2.07776 R5 2.63383 0.00049 0.00000 0.00114 0.00114 2.63497 R6 2.08323 -0.00002 0.00000 -0.00033 -0.00033 2.08291 R7 2.81485 0.00009 0.00000 0.00053 0.00053 2.81537 R8 4.10295 -0.00008 0.00000 0.00025 0.00025 4.10320 R9 4.83490 -0.00002 0.00000 0.00500 0.00500 4.83990 R10 4.73089 -0.00006 0.00000 -0.00323 -0.00323 4.72766 R11 2.12405 0.00000 0.00000 -0.00034 -0.00034 2.12371 R12 2.12812 0.00002 0.00000 0.00014 0.00014 2.12826 R13 2.87658 -0.00005 0.00000 -0.00032 -0.00031 2.87626 R14 5.22410 0.00016 0.00000 0.01195 0.01195 5.23605 R15 6.29687 0.00003 0.00000 0.01173 0.01172 6.30859 R16 2.12808 -0.00001 0.00000 0.00007 0.00007 2.12815 R17 2.12410 0.00001 0.00000 0.00039 0.00039 2.12449 R18 2.81533 0.00003 0.00000 -0.00007 -0.00007 2.81527 R19 2.08290 -0.00002 0.00000 0.00015 0.00015 2.08305 R20 4.10090 0.00026 0.00000 0.00032 0.00031 4.10122 R21 2.06459 0.00004 0.00000 0.00015 0.00015 2.06474 R22 2.66347 0.00024 0.00000 0.00138 0.00138 2.66484 R23 2.81195 0.00019 0.00000 -0.00009 -0.00009 2.81186 R24 2.06445 0.00006 0.00000 0.00016 0.00016 2.06461 R25 2.81223 0.00006 0.00000 -0.00003 -0.00003 2.81220 R26 2.30639 -0.00007 0.00000 0.00011 0.00011 2.30650 R27 2.66417 -0.00003 0.00000 -0.00015 -0.00015 2.66402 R28 2.66376 -0.00006 0.00000 0.00005 0.00005 2.66381 R29 2.30649 -0.00006 0.00000 -0.00004 -0.00004 2.30645 A1 2.10124 -0.00003 0.00000 -0.00004 -0.00004 2.10119 A2 2.10729 -0.00002 0.00000 0.00054 0.00054 2.10783 A3 2.06182 0.00007 0.00000 -0.00030 -0.00030 2.06152 A4 2.10159 -0.00002 0.00000 -0.00050 -0.00050 2.10109 A5 2.05986 0.00004 0.00000 0.00212 0.00212 2.06198 A6 2.10879 -0.00001 0.00000 -0.00109 -0.00109 2.10769 A7 2.10230 0.00021 0.00000 0.00095 0.00095 2.10325 A8 2.08885 -0.00019 0.00000 -0.00051 -0.00051 2.08833 A9 1.62102 -0.00012 0.00000 -0.00208 -0.00209 1.61894 A10 2.02205 0.00001 0.00000 0.00037 0.00037 2.02242 A11 1.69998 0.00003 0.00000 0.00282 0.00282 1.70280 A12 1.74390 0.00002 0.00000 -0.00274 -0.00275 1.74115 A13 1.00013 -0.00003 0.00000 -0.00208 -0.00209 0.99804 A14 1.27671 -0.00002 0.00000 -0.00092 -0.00092 1.27579 A15 1.92460 -0.00009 0.00000 -0.00020 -0.00020 1.92441 A16 1.87167 0.00003 0.00000 0.00132 0.00133 1.87300 A17 1.98071 0.00002 0.00000 0.00063 0.00062 1.98133 A18 1.85708 -0.00002 0.00000 -0.00232 -0.00232 1.85476 A19 1.92052 0.00009 0.00000 0.00005 0.00005 1.92057 A20 1.90442 -0.00004 0.00000 0.00035 0.00035 1.90476 A21 2.35580 0.00002 0.00000 -0.00153 -0.00153 2.35427 A22 4.06477 -0.00008 0.00000 -0.00063 -0.00063 4.06415 A23 1.54052 0.00007 0.00000 -0.00029 -0.00030 1.54023 A24 1.90565 -0.00003 0.00000 -0.00079 -0.00079 1.90486 A25 1.92031 -0.00001 0.00000 -0.00021 -0.00021 1.92010 A26 1.98075 0.00004 0.00000 0.00077 0.00077 1.98152 A27 1.85382 0.00002 0.00000 0.00146 0.00146 1.85527 A28 1.87397 -0.00002 0.00000 -0.00131 -0.00131 1.87266 A29 1.92436 0.00001 0.00000 0.00010 0.00009 1.92446 A30 2.08885 0.00012 0.00000 0.00082 0.00082 2.08967 A31 2.10225 -0.00003 0.00000 0.00064 0.00064 2.10289 A32 1.62068 -0.00003 0.00000 -0.00269 -0.00269 1.61799 A33 2.02365 -0.00011 0.00000 -0.00214 -0.00214 2.02150 A34 1.74038 -0.00002 0.00000 0.00091 0.00091 1.74129 A35 1.69979 0.00007 0.00000 0.00371 0.00371 1.70350 A36 1.56301 0.00002 0.00000 0.00262 0.00262 1.56563 A37 1.87600 -0.00008 0.00000 -0.00098 -0.00099 1.87501 A38 1.73507 0.00014 0.00000 0.00002 0.00002 1.73509 A39 2.19940 0.00005 0.00000 -0.00073 -0.00073 2.19866 A40 2.10215 0.00006 0.00000 -0.00013 -0.00013 2.10202 A41 1.86773 -0.00014 0.00000 -0.00008 -0.00008 1.86766 A42 1.87392 0.00004 0.00000 0.00147 0.00146 1.87539 A43 1.56558 -0.00003 0.00000 -0.00279 -0.00279 1.56279 A44 1.73600 0.00003 0.00000 0.00432 0.00432 1.74032 A45 2.31538 0.00004 0.00000 0.00076 0.00075 2.31613 A46 1.56233 0.00005 0.00000 0.00580 0.00580 1.56813 A47 2.19830 0.00003 0.00000 0.00051 0.00051 2.19880 A48 1.86792 -0.00010 0.00000 -0.00114 -0.00115 1.86677 A49 2.10229 0.00006 0.00000 -0.00059 -0.00059 2.10171 A50 2.35436 -0.00006 0.00000 -0.00085 -0.00085 2.35351 A51 1.90213 0.00021 0.00000 0.00155 0.00155 1.90368 A52 2.02670 -0.00015 0.00000 -0.00070 -0.00070 2.02600 A53 1.06608 -0.00004 0.00000 -0.00477 -0.00477 1.06132 A54 1.88443 -0.00016 0.00000 -0.00119 -0.00119 1.88324 A55 1.39948 0.00002 0.00000 -0.00333 -0.00333 1.39615 A56 2.21019 -0.00002 0.00000 0.00401 0.00401 2.21420 A57 1.90248 0.00018 0.00000 0.00086 0.00086 1.90334 A58 2.35284 0.00006 0.00000 0.00045 0.00045 2.35329 A59 2.02787 -0.00024 0.00000 -0.00131 -0.00131 2.02656 D1 0.00237 -0.00003 0.00000 -0.00142 -0.00142 0.00095 D2 2.97320 0.00004 0.00000 0.00192 0.00192 2.97513 D3 -2.96904 -0.00012 0.00000 -0.00274 -0.00274 -2.97178 D4 0.00180 -0.00005 0.00000 0.00060 0.00060 0.00240 D5 2.71095 -0.00002 0.00000 0.00090 0.00091 2.71185 D6 -0.02607 0.00004 0.00000 0.00332 0.00332 -0.02275 D7 -1.77659 -0.00003 0.00000 0.00051 0.00051 -1.77608 D8 -0.60145 0.00007 0.00000 0.00217 0.00218 -0.59928 D9 2.94471 0.00013 0.00000 0.00459 0.00459 2.94930 D10 1.19419 0.00006 0.00000 0.00178 0.00178 1.19597 D11 -2.94765 -0.00004 0.00000 -0.00219 -0.00219 -2.94984 D12 0.60326 -0.00012 0.00000 -0.00454 -0.00454 0.59872 D13 -1.19670 -0.00004 0.00000 0.00000 0.00000 -1.19670 D14 0.02245 0.00002 0.00000 0.00122 0.00122 0.02367 D15 -2.70983 -0.00006 0.00000 -0.00113 -0.00113 -2.71095 D16 1.77341 0.00002 0.00000 0.00341 0.00341 1.77682 D17 1.70632 -0.00008 0.00000 -0.00053 -0.00053 1.70579 D18 1.33489 -0.00010 0.00000 0.00044 0.00045 1.33534 D19 -1.82964 -0.00005 0.00000 0.00152 0.00152 -1.82811 D20 -2.20107 -0.00007 0.00000 0.00250 0.00251 -2.19856 D21 -2.74633 0.00014 0.00000 0.00488 0.00488 -2.74145 D22 1.52178 0.00020 0.00000 0.00700 0.00699 1.52878 D23 -0.58265 0.00021 0.00000 0.00526 0.00526 -0.57740 D24 0.78640 0.00002 0.00000 0.00249 0.00249 0.78889 D25 -1.22867 0.00008 0.00000 0.00461 0.00460 -1.22407 D26 2.95008 0.00009 0.00000 0.00287 0.00287 2.95294 D27 -1.01654 -0.00003 0.00000 0.00062 0.00062 -1.01592 D28 -3.03161 0.00002 0.00000 0.00274 0.00273 -3.02888 D29 1.14714 0.00004 0.00000 0.00100 0.00100 1.14813 D30 1.03644 -0.00016 0.00000 -0.00582 -0.00582 1.03061 D31 -1.19490 -0.00019 0.00000 -0.00562 -0.00562 -1.20052 D32 2.97886 -0.00024 0.00000 -0.00489 -0.00489 2.97397 D33 -3.13114 0.00003 0.00000 -0.00485 -0.00485 -3.13599 D34 0.92071 0.00001 0.00000 -0.00464 -0.00464 0.91606 D35 -1.18871 -0.00005 0.00000 -0.00392 -0.00391 -1.19262 D36 -1.07202 0.00006 0.00000 -0.00437 -0.00437 -1.07639 D37 2.97983 0.00003 0.00000 -0.00416 -0.00417 2.97566 D38 0.87041 -0.00002 0.00000 -0.00344 -0.00344 0.86697 D39 0.01357 0.00004 0.00000 -0.00629 -0.00629 0.00728 D40 1.98537 -0.00003 0.00000 -0.00183 -0.00182 1.98354 D41 1.43590 0.00000 0.00000 0.00081 0.00081 1.43670 D42 -2.82306 -0.00002 0.00000 0.00099 0.00099 -2.82207 D43 -0.76216 -0.00003 0.00000 0.00011 0.00011 -0.76205 D44 2.09723 -0.00003 0.00000 -0.00313 -0.00313 2.09411 D45 -2.15786 -0.00003 0.00000 -0.00194 -0.00194 -2.15980 D46 0.00759 0.00000 0.00000 -0.00141 -0.00141 0.00617 D47 -2.02006 -0.00006 0.00000 -0.00289 -0.00289 -2.02295 D48 0.00804 -0.00006 0.00000 -0.00170 -0.00170 0.00633 D49 2.17348 -0.00003 0.00000 -0.00117 -0.00117 2.17231 D50 0.01139 -0.00005 0.00000 -0.00545 -0.00546 0.00593 D51 2.03949 -0.00006 0.00000 -0.00427 -0.00427 2.03521 D52 -2.07826 -0.00003 0.00000 -0.00374 -0.00374 -2.08200 D53 -0.54587 0.00015 0.00000 -0.00300 -0.00301 -0.54888 D54 1.89302 0.00004 0.00000 0.00125 0.00124 1.89426 D55 -2.53079 0.00013 0.00000 -0.00336 -0.00336 -2.53416 D56 -0.71260 0.00010 0.00000 -0.00113 -0.00113 -0.71374 D57 1.72554 0.00019 0.00000 -0.00122 -0.00122 1.72432 D58 0.57028 0.00001 0.00000 -0.00133 -0.00133 0.56895 D59 -2.95827 -0.00003 0.00000 -0.00305 -0.00305 -2.96132 D60 -1.15698 0.00002 0.00000 0.00108 0.00108 -1.15590 D61 -1.53731 0.00004 0.00000 0.00009 0.00009 -1.53723 D62 1.21732 0.00000 0.00000 -0.00163 -0.00163 1.21569 D63 3.01861 0.00005 0.00000 0.00250 0.00250 3.02111 D64 2.73352 0.00003 0.00000 -0.00096 -0.00096 2.73256 D65 -0.79503 -0.00001 0.00000 -0.00268 -0.00268 -0.79771 D66 1.00626 0.00004 0.00000 0.00145 0.00145 1.00771 D67 1.19642 -0.00007 0.00000 -0.00562 -0.00562 1.19080 D68 -1.03558 -0.00011 0.00000 -0.00564 -0.00563 -1.04122 D69 -2.97806 0.00001 0.00000 -0.00526 -0.00526 -2.98332 D70 -2.97895 0.00005 0.00000 -0.00525 -0.00525 -2.98421 D71 1.07223 0.00001 0.00000 -0.00527 -0.00526 1.06697 D72 -0.87025 0.00013 0.00000 -0.00489 -0.00489 -0.87514 D73 -0.91906 -0.00005 0.00000 -0.00629 -0.00628 -0.92535 D74 3.13212 -0.00009 0.00000 -0.00630 -0.00630 3.12582 D75 1.18964 0.00003 0.00000 -0.00592 -0.00592 1.18372 D76 0.00065 -0.00004 0.00000 0.00536 0.00536 0.00601 D77 1.79335 -0.00004 0.00000 0.00310 0.00310 1.79645 D78 -1.84975 -0.00005 0.00000 0.00037 0.00037 -1.84937 D79 -1.79087 -0.00003 0.00000 0.00304 0.00304 -1.78783 D80 -1.79695 -0.00005 0.00000 0.00586 0.00586 -1.79108 D81 0.00183 -0.00002 0.00000 0.00078 0.00078 0.00261 D82 2.64192 -0.00004 0.00000 -0.00195 -0.00195 2.63997 D83 1.85077 0.00003 0.00000 0.00494 0.00494 1.85572 D84 1.84470 0.00001 0.00000 0.00776 0.00776 1.85246 D85 -2.63971 0.00004 0.00000 0.00268 0.00268 -2.63703 D86 0.00038 0.00002 0.00000 -0.00004 -0.00004 0.00033 D87 1.94095 -0.00012 0.00000 -0.00126 -0.00126 1.93969 D88 -1.20015 -0.00012 0.00000 -0.00187 -0.00188 -1.20202 D89 2.77991 0.00004 0.00000 0.00381 0.00382 2.78373 D90 -2.68306 0.00001 0.00000 0.00182 0.00181 -2.68124 D91 0.45903 0.00000 0.00000 0.00120 0.00120 0.46023 D92 -0.82827 -0.00002 0.00000 0.00183 0.00184 -0.82643 D93 -0.00805 -0.00005 0.00000 -0.00017 -0.00017 -0.00822 D94 3.13403 -0.00005 0.00000 -0.00078 -0.00078 3.13325 D95 1.20351 0.00000 0.00000 -0.00236 -0.00236 1.20115 D96 -1.93975 -0.00001 0.00000 -0.00272 -0.00271 -1.94246 D97 0.79583 0.00000 0.00000 -0.00235 -0.00235 0.79347 D98 -2.34743 -0.00002 0.00000 -0.00270 -0.00270 -2.35014 D99 -3.13251 0.00003 0.00000 0.00060 0.00060 -3.13192 D100 0.00741 0.00002 0.00000 0.00025 0.00025 0.00766 D101 -0.45930 0.00001 0.00000 -0.00156 -0.00156 -0.46085 D102 2.68063 -0.00001 0.00000 -0.00191 -0.00191 2.67872 D103 1.60633 -0.00002 0.00000 -0.00068 -0.00067 1.60565 D104 -0.01246 -0.00005 0.00000 -0.00035 -0.00035 -0.01280 D105 -1.53658 -0.00003 0.00000 -0.00095 -0.00095 -1.53753 D106 3.12782 -0.00006 0.00000 -0.00062 -0.00062 3.12720 D107 0.01269 0.00006 0.00000 0.00031 0.00031 0.01301 D108 -3.12929 0.00006 0.00000 0.00080 0.00080 -3.12849 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.012773 0.001800 NO RMS Displacement 0.003222 0.001200 NO Predicted change in Energy=-8.879213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045819 1.575529 1.161775 2 6 0 0.822724 0.947571 1.407150 3 6 0 0.666280 -0.202161 2.184713 4 1 0 -0.327047 -0.490271 2.557812 5 6 0 1.750936 -1.070776 2.300005 6 1 0 1.622671 -2.069722 2.747843 7 6 0 3.135826 -0.521914 2.320640 8 1 0 3.871352 -1.309458 2.001667 9 1 0 3.382562 -0.274887 3.391379 10 6 0 3.306880 0.727396 1.468223 11 1 0 3.642609 1.578934 2.124288 12 1 0 4.124878 0.569146 0.713419 13 6 0 2.053842 1.159628 0.788148 14 1 0 2.168363 1.948152 0.026445 15 1 0 0.971855 0.034655 -1.067415 16 6 0 1.775697 -0.511618 -0.568188 17 6 0 1.624530 -1.672751 0.217632 18 1 0 0.683498 -2.184810 0.431905 19 6 0 2.892284 -2.443434 0.101664 20 8 0 3.300688 -3.501523 0.552651 21 8 0 3.783888 -1.740531 -0.733996 22 6 0 3.135951 -0.566578 -1.168818 23 8 0 3.774942 0.153154 -1.919382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099503 0.000000 3 C 2.171098 1.396768 0.000000 4 H 2.509091 2.171033 1.099505 0.000000 5 C 3.395118 2.394262 1.394368 2.172893 0.000000 6 H 4.311302 3.397268 2.172460 2.516382 1.102227 7 C 3.983101 2.888649 2.493867 3.471130 1.489831 8 H 4.936881 3.839501 3.395894 4.313574 2.154563 9 H 4.488760 3.461841 2.973133 3.808205 2.118193 10 C 3.471862 2.494642 2.889671 3.984387 2.519175 11 H 3.811947 2.977358 3.469075 4.497524 3.260409 12 H 4.313762 3.395393 3.836863 4.933943 3.292750 13 C 2.172820 1.394197 2.393782 3.394483 2.711488 14 H 2.516033 2.172154 3.396795 4.310545 3.802268 15 H 2.894691 2.641804 3.275025 3.886511 3.628837 16 C 3.266018 2.634265 2.984130 3.767475 2.922294 17 C 3.772637 2.987295 2.636339 3.268541 2.171320 18 H 3.899328 3.283641 2.646418 2.900370 2.422869 19 C 5.090024 4.181661 3.783846 4.495732 2.831884 20 O 6.111186 5.163808 4.526535 5.123355 3.370980 21 O 5.408960 4.536397 4.539264 5.412850 3.713035 22 C 4.488200 3.778793 4.180698 5.087823 3.768980 23 O 5.110273 4.518021 5.160777 6.106192 4.837131 6 7 8 9 10 6 H 0.000000 7 C 2.206321 0.000000 8 H 2.488243 1.123818 0.000000 9 H 2.594762 1.126226 1.800154 0.000000 10 C 3.506830 1.522054 2.179900 2.169984 0.000000 11 H 4.216831 2.170011 2.900029 2.260486 1.126168 12 H 4.166960 2.179861 2.291945 2.904290 1.124230 13 C 3.801976 2.519286 3.297326 3.255787 1.489775 14 H 4.883349 3.507212 4.172971 4.211765 2.205717 15 H 4.405469 4.058503 4.430912 5.078205 3.515919 16 C 3.667039 3.193021 3.410642 4.279747 2.833134 17 C 2.561164 2.833916 2.891881 3.888106 3.186688 18 H 2.501771 3.513752 3.659618 4.437481 4.054260 19 C 2.958690 2.945404 2.419605 3.970541 3.477576 20 O 3.112019 3.468578 2.688950 4.298402 4.326900 21 O 4.111257 3.351986 2.770799 4.396351 3.341851 22 C 4.459786 3.489743 3.338361 4.576166 2.942375 23 O 5.599683 4.340734 4.186067 5.342413 3.467666 11 12 13 14 15 11 H 0.000000 12 H 1.800780 0.000000 13 C 2.117845 2.154865 0.000000 14 H 2.590495 2.490289 1.102305 0.000000 15 H 4.438997 3.660410 2.424742 2.507914 0.000000 16 C 3.886541 2.886039 2.170270 2.560907 1.092612 17 C 4.275680 3.394650 2.920987 3.666503 2.234404 18 H 5.078018 4.416630 3.631806 4.410283 2.693907 19 C 4.564367 3.311974 3.762486 4.451488 3.345999 20 O 5.328977 4.156379 4.830777 5.590886 4.533500 21 O 4.382762 2.746979 3.704174 4.098118 3.342152 22 C 3.962887 2.410531 2.824971 2.947668 2.248349 23 O 4.289713 2.688335 3.362424 3.096669 2.932096 16 17 18 19 20 16 C 0.000000 17 C 1.410175 0.000000 18 H 2.234425 1.092547 0.000000 19 C 2.329674 1.488153 2.248261 0.000000 20 O 3.538561 2.503228 2.932233 1.220548 0.000000 21 O 2.360202 2.360723 3.342024 1.409737 2.233839 22 C 1.487974 2.330290 3.345969 2.279492 3.406537 23 O 2.502924 3.539072 4.533393 3.406756 4.437627 21 22 23 21 O 0.000000 22 C 1.409630 0.000000 23 O 2.234114 1.220522 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.911654 1.269379 -1.382779 2 6 0 -2.304175 0.707309 -0.658934 3 6 0 -2.309112 -0.689432 -0.666071 4 1 0 -2.919874 -1.239663 -1.396226 5 6 0 -1.376196 -1.354489 0.128680 6 1 0 -1.221721 -2.440444 0.020311 7 6 0 -0.969661 -0.767181 1.436118 8 1 0 0.037245 -1.160624 1.743221 9 1 0 -1.701095 -1.133652 2.210125 10 6 0 -0.958647 0.754824 1.441193 11 1 0 -1.680064 1.126706 2.221908 12 1 0 0.056308 1.131241 1.744625 13 6 0 -1.364579 1.356949 0.140388 14 1 0 -1.202190 2.442816 0.042423 15 1 0 -0.065980 1.348594 -1.907279 16 6 0 0.292896 0.705652 -1.100040 17 6 0 0.291032 -0.704522 -1.101166 18 1 0 -0.067371 -1.345310 -1.910237 19 6 0 1.423462 -1.140761 -0.239831 20 8 0 1.881531 -2.220397 0.098245 21 8 0 2.078821 -0.002018 0.271173 22 6 0 1.426319 1.138728 -0.238725 23 8 0 1.885693 2.217227 0.101112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200705 0.8813212 0.6756569 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 470.5875134855 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001444 0.000192 0.000966 Ang= -0.20 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) = -0.504169139719E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 1 0.000000513 -0.000004081 -0.000007197 2 6 -0.000049844 -0.000033161 -0.000026001 3 6 0.000012876 -0.000175524 0.000169965 4 1 0.000000150 -0.000007225 -0.000012538 5 6 0.000030643 0.000213987 -0.000058140 6 1 -0.000005202 0.000024846 -0.000022846 7 6 -0.000070844 0.000007403 0.000074070 8 1 0.000038643 -0.000089366 -0.000089445 9 1 -0.000031094 -0.000027223 0.000004304 10 6 0.000039214 0.000014274 0.000031530 11 1 0.000041635 0.000001134 -0.000016219 12 1 -0.000072835 0.000088443 0.000119377 13 6 0.000124060 0.000114820 -0.000006966 14 1 -0.000024462 -0.000038409 -0.000026175 15 1 0.000035911 0.000000096 0.000016589 16 6 -0.000190153 -0.000133407 0.000064463 17 6 0.000025432 0.000166460 -0.000232896 18 1 -0.000000534 0.000000909 0.000032648 19 6 0.000097417 -0.000102611 0.000084406 20 8 -0.000027279 -0.000031385 -0.000041614 21 8 -0.000098595 0.000067459 0.000095730 22 6 0.000096502 -0.000014348 0.000000806 23 8 0.000027848 -0.000043089 -0.000153850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232896 RMS 0.000080049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145649 RMS 0.000034021 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 12 13 14 15 16 17 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03548 0.00111 0.00288 0.00556 0.00799 Eigenvalues --- 0.00938 0.01042 0.01188 0.01390 0.01618 Eigenvalues --- 0.01692 0.01770 0.02143 0.02269 0.02335 Eigenvalues --- 0.02534 0.02662 0.02842 0.03001 0.03199 Eigenvalues --- 0.03307 0.03357 0.03758 0.03969 0.04055 Eigenvalues --- 0.04245 0.04430 0.05103 0.06605 0.07375 Eigenvalues --- 0.08076 0.08447 0.08548 0.10678 0.10967 Eigenvalues --- 0.11104 0.11991 0.14066 0.14622 0.19153 Eigenvalues --- 0.22453 0.25610 0.27941 0.28946 0.30688 Eigenvalues --- 0.31105 0.31909 0.32834 0.32974 0.34174 Eigenvalues --- 0.34441 0.35322 0.36159 0.36557 0.37913 Eigenvalues --- 0.40661 0.42576 0.46418 0.48676 0.50134 Eigenvalues --- 0.63498 1.16747 1.180851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 R9 D85 D101 1 0.51402 0.40208 0.23922 -0.18149 0.18139 D102 D58 D5 D8 D61 1 0.16567 -0.14683 0.14200 0.13445 -0.12917 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00274 0.00048 0.00006 -0.03548 2 R2 -0.02882 0.09126 0.00000 0.00111 3 R3 0.05063 -0.09370 0.00000 0.00288 4 R4 -0.00274 0.00078 0.00002 0.00556 5 R5 0.05296 -0.08939 0.00000 0.00799 6 R6 0.01303 -0.01133 0.00003 0.00938 7 R7 0.01905 -0.01410 -0.00001 0.01042 8 R8 -0.26753 0.40208 -0.00001 0.01188 9 R9 -0.07307 0.23922 0.00000 0.01390 10 R10 0.07724 0.05863 0.00000 0.01618 11 R11 0.01015 0.00132 -0.00001 0.01692 12 R12 -0.00299 0.00291 0.00001 0.01770 13 R13 0.00840 0.00283 -0.00005 0.02143 14 R14 0.24881 0.03579 -0.00003 0.02269 15 R15 0.21205 0.02041 -0.00002 0.02335 16 R16 -0.00269 0.00107 0.00003 0.02534 17 R17 -0.00247 0.00070 -0.00001 0.02662 18 R18 0.03225 -0.01076 -0.00001 0.02842 19 R19 0.00695 -0.00150 0.00006 0.03001 20 R20 -0.41926 0.51402 -0.00001 0.03199 21 R21 0.01229 -0.00505 0.00001 0.03307 22 R22 0.05853 -0.11787 0.00000 0.03357 23 R23 0.00195 0.01716 0.00000 0.03758 24 R24 0.01107 -0.00799 0.00000 0.03969 25 R25 0.00821 0.00698 0.00000 0.04055 26 R26 0.00015 -0.00311 -0.00002 0.04245 27 R27 -0.00334 0.00541 -0.00003 0.04430 28 R28 -0.00045 0.00524 0.00001 0.05103 29 R29 0.00015 -0.00496 -0.00005 0.06605 30 A1 0.02435 -0.03406 -0.00010 0.07375 31 A2 -0.00684 0.01769 0.00000 0.08076 32 A3 -0.01281 0.01573 -0.00007 0.08447 33 A4 0.02285 -0.03777 0.00000 0.08548 34 A5 -0.01048 0.01798 -0.00007 0.10678 35 A6 -0.00743 0.01804 0.00011 0.10967 36 A7 -0.00751 0.02073 0.00014 0.11104 37 A8 -0.03830 0.02327 -0.00011 0.11991 38 A9 0.02211 -0.02142 0.00004 0.14066 39 A10 -0.01321 0.00648 0.00008 0.14622 40 A11 0.09245 -0.06758 0.00012 0.19153 41 A12 0.03602 -0.03924 0.00006 0.22453 42 A13 -0.09673 0.08922 0.00010 0.25610 43 A14 -0.08461 0.06454 0.00003 0.27941 44 A15 -0.00408 0.00654 -0.00004 0.28946 45 A16 -0.00514 -0.00277 0.00004 0.30688 46 A17 -0.01818 0.01943 -0.00006 0.31105 47 A18 -0.00239 -0.01697 -0.00004 0.31909 48 A19 0.01090 0.00671 -0.00013 0.32834 49 A20 0.01983 -0.01604 0.00010 0.32974 50 A21 -0.01827 -0.02125 0.00000 0.34174 51 A22 0.08448 -0.05120 -0.00007 0.34441 52 A23 -0.05154 0.01808 0.00004 0.35322 53 A24 0.00471 -0.01166 -0.00001 0.36159 54 A25 -0.00185 0.00364 -0.00001 0.36557 55 A26 -0.00614 0.01545 0.00015 0.37913 56 A27 0.00651 0.00660 -0.00004 0.40661 57 A28 -0.00012 -0.01826 -0.00002 0.42576 58 A29 -0.00209 0.00292 0.00011 0.46418 59 A30 -0.05167 0.03807 -0.00014 0.48676 60 A31 -0.01633 0.01370 -0.00003 0.50134 61 A32 0.06403 -0.06281 -0.00002 0.63498 62 A33 0.00918 0.00397 0.00009 1.16747 63 A34 0.08438 -0.08281 0.00003 1.18085 64 A35 -0.00031 0.00479 0.000001000.00000 65 A36 0.10393 -0.04492 0.000001000.00000 66 A37 -0.01365 0.01508 0.000001000.00000 67 A38 0.06257 -0.06906 0.000001000.00000 68 A39 -0.04734 0.02805 0.000001000.00000 69 A40 -0.02687 0.00959 0.000001000.00000 70 A41 -0.00553 0.01132 0.000001000.00000 71 A42 0.04256 -0.03390 0.000001000.00000 72 A43 0.07098 -0.09270 0.000001000.00000 73 A44 0.04179 -0.03726 0.000001000.00000 74 A45 0.04685 -0.05554 0.000001000.00000 75 A46 0.02948 -0.02432 0.000001000.00000 76 A47 -0.05210 0.04322 0.000001000.00000 77 A48 -0.00844 0.02535 0.000001000.00000 78 A49 -0.01986 0.01679 0.000001000.00000 79 A50 -0.00106 0.00749 0.000001000.00000 80 A51 -0.00165 -0.01369 0.000001000.00000 81 A52 0.00270 0.00617 0.000001000.00000 82 A53 -0.03687 0.02101 0.000001000.00000 83 A54 0.01722 -0.01326 0.000001000.00000 84 A55 -0.03507 0.01842 0.000001000.00000 85 A56 0.02561 -0.04775 0.000001000.00000 86 A57 -0.00148 -0.00943 0.000001000.00000 87 A58 -0.00202 0.00977 0.000001000.00000 88 A59 0.00350 -0.00034 0.000001000.00000 89 D1 -0.00682 0.00318 0.000001000.00000 90 D2 0.02538 -0.00667 0.000001000.00000 91 D3 -0.03719 0.00549 0.000001000.00000 92 D4 -0.00499 -0.00435 0.000001000.00000 93 D5 -0.15998 0.14200 0.000001000.00000 94 D6 0.00328 -0.01557 0.000001000.00000 95 D7 -0.03269 0.01483 0.000001000.00000 96 D8 -0.12634 0.13445 0.000001000.00000 97 D9 0.03692 -0.02311 0.000001000.00000 98 D10 0.00095 0.00729 0.000001000.00000 99 D11 -0.04096 0.03327 0.000001000.00000 100 D12 0.12782 -0.10991 0.000001000.00000 101 D13 0.07960 -0.05564 0.000001000.00000 102 D14 -0.00560 0.01780 0.000001000.00000 103 D15 0.16318 -0.12537 0.000001000.00000 104 D16 0.11495 -0.07111 0.000001000.00000 105 D17 0.08113 -0.06225 0.000001000.00000 106 D18 0.07048 -0.04580 0.000001000.00000 107 D19 -0.08726 0.07937 0.000001000.00000 108 D20 -0.09791 0.09581 0.000001000.00000 109 D21 -0.10137 0.05773 0.000001000.00000 110 D22 -0.09356 0.07599 0.000001000.00000 111 D23 -0.10360 0.08598 0.000001000.00000 112 D24 0.05821 -0.08204 0.000001000.00000 113 D25 0.06602 -0.06378 0.000001000.00000 114 D26 0.05597 -0.05379 0.000001000.00000 115 D27 -0.06362 0.01490 0.000001000.00000 116 D28 -0.05581 0.03316 0.000001000.00000 117 D29 -0.06585 0.04315 0.000001000.00000 118 D30 -0.01150 -0.01317 0.000001000.00000 119 D31 0.00669 -0.01533 0.000001000.00000 120 D32 0.00924 -0.01095 0.000001000.00000 121 D33 -0.00239 -0.00529 0.000001000.00000 122 D34 0.01580 -0.00745 0.000001000.00000 123 D35 0.01834 -0.00306 0.000001000.00000 124 D36 0.01708 -0.02596 0.000001000.00000 125 D37 0.03527 -0.02812 0.000001000.00000 126 D38 0.03781 -0.02373 0.000001000.00000 127 D39 -0.00289 -0.00716 0.000001000.00000 128 D40 0.03316 -0.01749 0.000001000.00000 129 D41 -0.02739 0.03441 0.000001000.00000 130 D42 -0.03683 0.02506 0.000001000.00000 131 D43 -0.00894 -0.00011 0.000001000.00000 132 D44 -0.02541 0.01757 0.000001000.00000 133 D45 -0.01589 0.02086 0.000001000.00000 134 D46 -0.02458 0.03887 0.000001000.00000 135 D47 -0.03573 0.04564 0.000001000.00000 136 D48 -0.02620 0.04893 0.000001000.00000 137 D49 -0.03489 0.06694 0.000001000.00000 138 D50 -0.02098 0.01971 0.000001000.00000 139 D51 -0.01145 0.02300 0.000001000.00000 140 D52 -0.02014 0.04101 0.000001000.00000 141 D53 -0.01387 0.00425 0.000001000.00000 142 D54 -0.04242 0.04108 0.000001000.00000 143 D55 -0.01219 -0.00301 0.000001000.00000 144 D56 0.07672 -0.08579 0.000001000.00000 145 D57 0.05620 -0.08386 0.000001000.00000 146 D58 0.13786 -0.14683 0.000001000.00000 147 D59 -0.02300 0.00537 0.000001000.00000 148 D60 0.02479 -0.03258 0.000001000.00000 149 D61 0.13584 -0.12917 0.000001000.00000 150 D62 -0.02502 0.02304 0.000001000.00000 151 D63 0.02277 -0.01491 0.000001000.00000 152 D64 0.12927 -0.12836 0.000001000.00000 153 D65 -0.03159 0.02385 0.000001000.00000 154 D66 0.01620 -0.01410 0.000001000.00000 155 D67 -0.00880 0.00139 0.000001000.00000 156 D68 0.00440 -0.01466 0.000001000.00000 157 D69 -0.01059 -0.00380 0.000001000.00000 158 D70 -0.03393 0.01307 0.000001000.00000 159 D71 -0.02072 -0.00297 0.000001000.00000 160 D72 -0.03571 0.00788 0.000001000.00000 161 D73 -0.00397 -0.00160 0.000001000.00000 162 D74 0.00924 -0.01765 0.000001000.00000 163 D75 -0.00575 -0.00679 0.000001000.00000 164 D76 0.00084 0.01506 0.000001000.00000 165 D77 0.10447 -0.11465 0.000001000.00000 166 D78 -0.06011 0.06031 0.000001000.00000 167 D79 -0.10300 0.04876 0.000001000.00000 168 D80 -0.10178 0.05215 0.000001000.00000 169 D81 0.00062 -0.08094 0.000001000.00000 170 D82 -0.16395 0.09402 0.000001000.00000 171 D83 0.06336 -0.05178 0.000001000.00000 172 D84 0.06457 -0.04839 0.000001000.00000 173 D85 0.16698 -0.18149 0.000001000.00000 174 D86 0.00240 -0.00652 0.000001000.00000 175 D87 0.01088 0.01011 0.000001000.00000 176 D88 0.01002 0.03084 0.000001000.00000 177 D89 0.16149 -0.10805 0.000001000.00000 178 D90 0.16552 -0.08261 0.000001000.00000 179 D91 0.16466 -0.06188 0.000001000.00000 180 D92 -0.00133 -0.00787 0.000001000.00000 181 D93 0.00269 0.01757 0.000001000.00000 182 D94 0.00183 0.03830 0.000001000.00000 183 D95 -0.06248 0.05312 0.000001000.00000 184 D96 -0.06709 0.03740 0.000001000.00000 185 D97 -0.06322 0.07239 0.000001000.00000 186 D98 -0.06783 0.05667 0.000001000.00000 187 D99 -0.00213 0.00917 0.000001000.00000 188 D100 -0.00674 -0.00655 0.000001000.00000 189 D101 -0.16714 0.18139 0.000001000.00000 190 D102 -0.17176 0.16567 0.000001000.00000 191 D103 -0.01975 0.02293 0.000001000.00000 192 D104 0.00825 0.01776 0.000001000.00000 193 D105 -0.02340 0.01052 0.000001000.00000 194 D106 0.00460 0.00536 0.000001000.00000 195 D107 -0.00673 -0.02182 0.000001000.00000 196 D108 -0.00605 -0.03819 0.000001000.00000 RFO step: Lambda0=1.167477505D-07 Lambda=-1.72285582D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059849 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 0.00000 0.00000 -0.00001 -0.00001 2.07775 R2 2.63951 0.00004 0.00000 0.00007 0.00007 2.63957 R3 2.63465 0.00007 0.00000 0.00043 0.00043 2.63508 R4 2.07776 0.00000 0.00000 -0.00005 -0.00005 2.07772 R5 2.63497 -0.00013 0.00000 -0.00017 -0.00017 2.63480 R6 2.08291 -0.00003 0.00000 0.00008 0.00008 2.08299 R7 2.81537 -0.00007 0.00000 -0.00028 -0.00028 2.81510 R8 4.10320 0.00005 0.00000 0.00056 0.00056 4.10376 R9 4.83990 0.00001 0.00000 0.00139 0.00139 4.84129 R10 4.72766 -0.00001 0.00000 0.00194 0.00194 4.72960 R11 2.12371 0.00011 0.00000 0.00013 0.00013 2.12384 R12 2.12826 -0.00001 0.00000 -0.00006 -0.00006 2.12820 R13 2.87626 0.00003 0.00000 0.00004 0.00004 2.87630 R14 5.23605 -0.00002 0.00000 0.00004 0.00004 5.23609 R15 6.30859 0.00004 0.00000 0.00079 0.00079 6.30938 R16 2.12815 0.00000 0.00000 -0.00006 -0.00006 2.12809 R17 2.12449 -0.00015 0.00000 -0.00020 -0.00020 2.12429 R18 2.81527 0.00002 0.00000 0.00013 0.00013 2.81540 R19 2.08305 -0.00001 0.00000 -0.00006 -0.00006 2.08300 R20 4.10122 0.00010 0.00000 -0.00159 -0.00159 4.09963 R21 2.06474 -0.00003 0.00000 -0.00005 -0.00005 2.06469 R22 2.66484 -0.00012 0.00000 -0.00036 -0.00036 2.66449 R23 2.81186 0.00013 0.00000 0.00066 0.00066 2.81253 R24 2.06461 0.00000 0.00000 0.00005 0.00005 2.06467 R25 2.81220 0.00004 0.00000 0.00004 0.00004 2.81225 R26 2.30650 0.00000 0.00000 -0.00003 -0.00003 2.30647 R27 2.66402 -0.00005 0.00000 0.00007 0.00007 2.66409 R28 2.66381 -0.00004 0.00000 -0.00009 -0.00009 2.66373 R29 2.30645 0.00008 0.00000 -0.00001 -0.00001 2.30644 A1 2.10119 0.00000 0.00000 0.00006 0.00006 2.10125 A2 2.10783 0.00000 0.00000 -0.00017 -0.00017 2.10766 A3 2.06152 0.00000 0.00000 0.00012 0.00012 2.06164 A4 2.10109 0.00001 0.00000 0.00021 0.00021 2.10130 A5 2.06198 -0.00003 0.00000 -0.00056 -0.00056 2.06142 A6 2.10769 0.00001 0.00000 0.00025 0.00025 2.10794 A7 2.10325 -0.00006 0.00000 -0.00039 -0.00039 2.10286 A8 2.08833 0.00006 0.00000 0.00049 0.00049 2.08882 A9 1.61894 0.00001 0.00000 0.00011 0.00011 1.61904 A10 2.02242 -0.00001 0.00000 -0.00031 -0.00031 2.02212 A11 1.70280 -0.00001 0.00000 0.00048 0.00048 1.70328 A12 1.74115 0.00001 0.00000 -0.00005 -0.00005 1.74110 A13 0.99804 0.00002 0.00000 -0.00033 -0.00033 0.99771 A14 1.27579 0.00002 0.00000 -0.00055 -0.00055 1.27524 A15 1.92441 -0.00003 0.00000 -0.00024 -0.00024 1.92416 A16 1.87300 0.00000 0.00000 0.00013 0.00013 1.87313 A17 1.98133 0.00001 0.00000 -0.00016 -0.00016 1.98118 A18 1.85476 0.00003 0.00000 0.00015 0.00015 1.85492 A19 1.92057 0.00001 0.00000 0.00007 0.00007 1.92065 A20 1.90476 -0.00003 0.00000 0.00007 0.00007 1.90484 A21 2.35427 0.00002 0.00000 0.00023 0.00023 2.35450 A22 4.06415 -0.00002 0.00000 -0.00047 -0.00047 4.06368 A23 1.54023 0.00004 0.00000 0.00058 0.00058 1.54081 A24 1.90486 0.00002 0.00000 0.00029 0.00029 1.90515 A25 1.92010 0.00002 0.00000 0.00002 0.00002 1.92012 A26 1.98152 -0.00004 0.00000 -0.00016 -0.00016 1.98136 A27 1.85527 -0.00004 0.00000 -0.00020 -0.00020 1.85508 A28 1.87266 0.00005 0.00000 0.00045 0.00045 1.87311 A29 1.92446 -0.00001 0.00000 -0.00039 -0.00039 1.92407 A30 2.08967 -0.00002 0.00000 -0.00005 -0.00005 2.08962 A31 2.10289 0.00001 0.00000 -0.00038 -0.00038 2.10251 A32 1.61799 -0.00004 0.00000 0.00016 0.00016 1.61815 A33 2.02150 0.00001 0.00000 0.00039 0.00039 2.02189 A34 1.74129 0.00003 0.00000 0.00043 0.00043 1.74172 A35 1.70350 -0.00001 0.00000 -0.00051 -0.00051 1.70299 A36 1.56563 0.00000 0.00000 0.00014 0.00014 1.56577 A37 1.87501 -0.00001 0.00000 -0.00011 -0.00011 1.87491 A38 1.73509 0.00003 0.00000 0.00114 0.00114 1.73623 A39 2.19866 0.00000 0.00000 0.00011 0.00011 2.19877 A40 2.10202 0.00000 0.00000 -0.00043 -0.00043 2.10159 A41 1.86766 -0.00002 0.00000 -0.00025 -0.00025 1.86741 A42 1.87539 0.00001 0.00000 0.00006 0.00006 1.87545 A43 1.56279 -0.00001 0.00000 0.00006 0.00006 1.56285 A44 1.74032 -0.00001 0.00000 -0.00021 -0.00021 1.74012 A45 2.31613 0.00001 0.00000 -0.00008 -0.00008 2.31605 A46 1.56813 -0.00002 0.00000 -0.00044 -0.00044 1.56770 A47 2.19880 0.00000 0.00000 -0.00022 -0.00022 2.19859 A48 1.86677 0.00004 0.00000 0.00045 0.00045 1.86723 A49 2.10171 -0.00004 0.00000 -0.00023 -0.00023 2.10148 A50 2.35351 0.00001 0.00000 0.00020 0.00020 2.35370 A51 1.90368 -0.00003 0.00000 -0.00034 -0.00034 1.90334 A52 2.02600 0.00002 0.00000 0.00014 0.00014 2.02614 A53 1.06132 -0.00001 0.00000 -0.00016 -0.00016 1.06116 A54 1.88324 0.00004 0.00000 0.00027 0.00027 1.88351 A55 1.39615 -0.00003 0.00000 -0.00055 -0.00055 1.39560 A56 2.21420 0.00003 0.00000 0.00161 0.00161 2.21581 A57 1.90334 -0.00004 0.00000 -0.00014 -0.00014 1.90319 A58 2.35329 0.00004 0.00000 0.00000 0.00000 2.35329 A59 2.02656 -0.00001 0.00000 0.00015 0.00015 2.02671 D1 0.00095 0.00001 0.00000 -0.00011 -0.00011 0.00083 D2 2.97513 -0.00002 0.00000 -0.00076 -0.00076 2.97437 D3 -2.97178 0.00000 0.00000 -0.00014 -0.00014 -2.97192 D4 0.00240 -0.00002 0.00000 -0.00079 -0.00078 0.00162 D5 2.71185 0.00000 0.00000 0.00019 0.00019 2.71205 D6 -0.02275 -0.00002 0.00000 0.00022 0.00022 -0.02253 D7 -1.77608 0.00001 0.00000 0.00079 0.00079 -1.77530 D8 -0.59928 0.00001 0.00000 0.00024 0.00024 -0.59904 D9 2.94930 -0.00001 0.00000 0.00027 0.00027 2.94957 D10 1.19597 0.00002 0.00000 0.00084 0.00084 1.19681 D11 -2.94984 0.00002 0.00000 0.00026 0.00026 -2.94958 D12 0.59872 0.00003 0.00000 0.00092 0.00092 0.59963 D13 -1.19670 0.00000 0.00000 0.00083 0.00083 -1.19587 D14 0.02367 -0.00001 0.00000 -0.00039 -0.00039 0.02328 D15 -2.71095 0.00001 0.00000 0.00026 0.00026 -2.71069 D16 1.77682 -0.00002 0.00000 0.00017 0.00017 1.77699 D17 1.70579 -0.00001 0.00000 0.00034 0.00034 1.70612 D18 1.33534 -0.00001 0.00000 0.00026 0.00026 1.33560 D19 -1.82811 -0.00001 0.00000 -0.00012 -0.00012 -1.82823 D20 -2.19856 -0.00001 0.00000 -0.00019 -0.00019 -2.19875 D21 -2.74145 -0.00001 0.00000 -0.00008 -0.00008 -2.74153 D22 1.52878 -0.00003 0.00000 -0.00020 -0.00020 1.52857 D23 -0.57740 -0.00001 0.00000 -0.00029 -0.00029 -0.57769 D24 0.78889 0.00001 0.00000 0.00058 0.00058 0.78947 D25 -1.22407 -0.00001 0.00000 0.00045 0.00045 -1.22362 D26 2.95294 0.00002 0.00000 0.00037 0.00037 2.95331 D27 -1.01592 0.00002 0.00000 0.00014 0.00014 -1.01577 D28 -3.02888 0.00000 0.00000 0.00002 0.00002 -3.02886 D29 1.14813 0.00002 0.00000 -0.00007 -0.00007 1.14807 D30 1.03061 0.00006 0.00000 0.00065 0.00065 1.03126 D31 -1.20052 0.00006 0.00000 0.00085 0.00085 -1.19968 D32 2.97397 0.00010 0.00000 0.00108 0.00108 2.97506 D33 -3.13599 0.00000 0.00000 0.00034 0.00034 -3.13564 D34 0.91606 0.00000 0.00000 0.00053 0.00053 0.91660 D35 -1.19262 0.00004 0.00000 0.00077 0.00077 -1.19185 D36 -1.07639 -0.00001 0.00000 0.00013 0.00013 -1.07625 D37 2.97566 -0.00001 0.00000 0.00033 0.00033 2.97599 D38 0.86697 0.00003 0.00000 0.00057 0.00057 0.86754 D39 0.00728 0.00000 0.00000 0.00044 0.00044 0.00772 D40 1.98354 0.00003 0.00000 0.00062 0.00062 1.98416 D41 1.43670 -0.00002 0.00000 -0.00016 -0.00016 1.43654 D42 -2.82207 -0.00001 0.00000 -0.00005 -0.00005 -2.82211 D43 -0.76205 -0.00002 0.00000 0.00016 0.00016 -0.76188 D44 2.09411 0.00000 0.00000 0.00011 0.00011 2.09422 D45 -2.15980 -0.00002 0.00000 0.00006 0.00006 -2.15974 D46 0.00617 -0.00004 0.00000 -0.00055 -0.00055 0.00562 D47 -2.02295 -0.00001 0.00000 -0.00027 -0.00027 -2.02321 D48 0.00633 -0.00003 0.00000 -0.00032 -0.00032 0.00601 D49 2.17231 -0.00006 0.00000 -0.00093 -0.00094 2.17137 D50 0.00593 0.00001 0.00000 0.00000 0.00000 0.00594 D51 2.03521 -0.00001 0.00000 -0.00006 -0.00006 2.03516 D52 -2.08200 -0.00003 0.00000 -0.00067 -0.00067 -2.08267 D53 -0.54888 -0.00001 0.00000 0.00008 0.00008 -0.54880 D54 1.89426 -0.00006 0.00000 -0.00036 -0.00036 1.89390 D55 -2.53416 -0.00003 0.00000 0.00022 0.00022 -2.53394 D56 -0.71374 0.00001 0.00000 0.00054 0.00054 -0.71320 D57 1.72432 0.00006 0.00000 0.00099 0.00099 1.72531 D58 0.56895 0.00001 0.00000 0.00041 0.00041 0.56936 D59 -2.96132 0.00003 0.00000 0.00022 0.00022 -2.96110 D60 -1.15590 0.00004 0.00000 -0.00003 -0.00003 -1.15592 D61 -1.53723 -0.00002 0.00000 -0.00016 -0.00016 -1.53739 D62 1.21569 0.00000 0.00000 -0.00036 -0.00036 1.21534 D63 3.02111 0.00001 0.00000 -0.00060 -0.00060 3.02051 D64 2.73256 0.00001 0.00000 0.00002 0.00002 2.73258 D65 -0.79771 0.00003 0.00000 -0.00017 -0.00017 -0.79788 D66 1.00771 0.00004 0.00000 -0.00041 -0.00041 1.00729 D67 1.19080 0.00002 0.00000 0.00042 0.00042 1.19122 D68 -1.04122 0.00001 0.00000 0.00027 0.00027 -1.04094 D69 -2.98332 0.00002 0.00000 0.00011 0.00011 -2.98320 D70 -2.98421 0.00000 0.00000 0.00047 0.00047 -2.98373 D71 1.06697 -0.00001 0.00000 0.00033 0.00033 1.06729 D72 -0.87514 0.00000 0.00000 0.00017 0.00017 -0.87496 D73 -0.92535 0.00001 0.00000 0.00085 0.00085 -0.92450 D74 3.12582 0.00001 0.00000 0.00070 0.00070 3.12653 D75 1.18372 0.00002 0.00000 0.00054 0.00054 1.18427 D76 0.00601 0.00000 0.00000 -0.00032 -0.00032 0.00569 D77 1.79645 -0.00001 0.00000 -0.00029 -0.00029 1.79616 D78 -1.84937 -0.00001 0.00000 -0.00030 -0.00030 -1.84967 D79 -1.78783 0.00000 0.00000 -0.00047 -0.00047 -1.78830 D80 -1.79108 0.00001 0.00000 -0.00067 -0.00067 -1.79175 D81 0.00261 0.00000 0.00000 -0.00044 -0.00044 0.00217 D82 2.63997 0.00000 0.00000 -0.00045 -0.00045 2.63952 D83 1.85572 0.00002 0.00000 0.00082 0.00082 1.85653 D84 1.85246 0.00003 0.00000 0.00062 0.00062 1.85308 D85 -2.63703 0.00002 0.00000 0.00085 0.00085 -2.63618 D86 0.00033 0.00002 0.00000 0.00083 0.00084 0.00117 D87 1.93969 -0.00003 0.00000 -0.00078 -0.00078 1.93890 D88 -1.20202 -0.00005 0.00000 -0.00205 -0.00205 -1.20408 D89 2.78373 0.00002 0.00000 0.00057 0.00057 2.78430 D90 -2.68124 -0.00001 0.00000 -0.00002 -0.00003 -2.68127 D91 0.46023 -0.00003 0.00000 -0.00130 -0.00130 0.45894 D92 -0.82643 0.00000 0.00000 -0.00045 -0.00045 -0.82688 D93 -0.00822 -0.00003 0.00000 -0.00104 -0.00104 -0.00926 D94 3.13325 -0.00005 0.00000 -0.00231 -0.00231 3.13094 D95 1.20115 0.00000 0.00000 -0.00021 -0.00021 1.20094 D96 -1.94246 -0.00002 0.00000 -0.00050 -0.00050 -1.94296 D97 0.79347 0.00001 0.00000 0.00006 0.00006 0.79353 D98 -2.35014 -0.00001 0.00000 -0.00023 -0.00023 -2.35036 D99 -3.13192 0.00002 0.00000 -0.00008 -0.00008 -3.13200 D100 0.00766 0.00000 0.00000 -0.00037 -0.00037 0.00729 D101 -0.46085 0.00003 0.00000 -0.00011 -0.00011 -0.46096 D102 2.67872 0.00001 0.00000 -0.00039 -0.00039 2.67833 D103 1.60565 0.00000 0.00000 -0.00004 -0.00004 1.60561 D104 -0.01280 -0.00002 0.00000 -0.00029 -0.00029 -0.01309 D105 -1.53753 -0.00001 0.00000 -0.00027 -0.00027 -1.53780 D106 3.12720 -0.00003 0.00000 -0.00051 -0.00051 3.12669 D107 0.01301 0.00003 0.00000 0.00081 0.00081 0.01382 D108 -3.12849 0.00005 0.00000 0.00181 0.00181 -3.12668 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004502 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-8.030665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.046240 1.574634 1.161326 2 6 0 0.822397 0.947036 1.407264 3 6 0 0.666117 -0.202376 2.185393 4 1 0 -0.327081 -0.490725 2.558584 5 6 0 1.751070 -1.070539 2.300174 6 1 0 1.622967 -2.069469 2.748202 7 6 0 3.135866 -0.521842 2.320997 8 1 0 3.871164 -1.309534 2.001626 9 1 0 3.382724 -0.275112 3.391745 10 6 0 3.306833 0.727647 1.468790 11 1 0 3.642661 1.579224 2.124704 12 1 0 4.124689 0.569590 0.713948 13 6 0 2.053753 1.159353 0.788309 14 1 0 2.167751 1.947812 0.026506 15 1 0 0.972671 0.035532 -1.067657 16 6 0 1.776209 -0.510837 -0.568106 17 6 0 1.624761 -1.671964 0.217329 18 1 0 0.683471 -2.183760 0.431246 19 6 0 2.892156 -2.443337 0.101744 20 8 0 3.300065 -3.501591 0.552746 21 8 0 3.783938 -1.740741 -0.734047 22 6 0 3.136467 -0.566821 -1.169501 23 8 0 3.774981 0.151550 -1.921765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099497 0.000000 3 C 2.171159 1.396803 0.000000 4 H 2.509363 2.171173 1.099481 0.000000 5 C 3.394736 2.393811 1.394275 2.172941 0.000000 6 H 4.310906 3.396812 2.172176 2.516163 1.102271 7 C 3.983195 2.888711 2.494014 3.471227 1.489685 8 H 4.936657 3.839317 3.395864 4.313457 2.154309 9 H 4.489334 3.462237 2.973302 3.808319 2.118142 10 C 3.472033 2.494862 2.889955 3.984646 2.518942 11 H 3.812625 2.977964 3.469524 4.497976 3.260391 12 H 4.313573 3.395333 3.837030 4.934086 3.292446 13 C 2.172917 1.394425 2.394093 3.394848 2.711046 14 H 2.515717 2.172100 3.396911 4.310692 3.801793 15 H 2.894025 2.641714 3.276113 3.887920 3.629268 16 C 3.265186 2.633863 2.984830 3.768344 2.922486 17 C 3.771441 2.986452 2.636657 3.269019 2.171614 18 H 3.897565 3.282346 2.646359 2.900543 2.423204 19 C 5.089300 4.181258 3.784013 4.495803 2.831916 20 O 6.110335 5.163267 4.526372 5.122977 3.370891 21 O 5.408734 4.536527 4.539879 5.413356 3.713249 22 C 4.488675 3.779735 4.182196 5.089260 3.769841 23 O 5.111980 4.520285 5.163240 6.108432 4.838851 6 7 8 9 10 6 H 0.000000 7 C 2.206019 0.000000 8 H 2.487824 1.123886 0.000000 9 H 2.594342 1.126196 1.800287 0.000000 10 C 3.506588 1.522073 2.180021 2.170033 0.000000 11 H 4.216738 2.170219 2.900394 2.260868 1.126138 12 H 4.166705 2.179816 2.292050 2.904244 1.124125 13 C 3.801585 2.519229 3.297048 3.256031 1.489844 14 H 4.882926 3.507296 4.172891 4.212171 2.206013 15 H 4.406211 4.058701 4.430685 5.078496 3.515807 16 C 3.667521 3.193071 3.410319 4.279822 2.832949 17 C 2.561899 2.834014 2.891609 3.888258 3.186480 18 H 2.502798 3.513882 3.659474 4.437731 4.053987 19 C 2.958776 2.945611 2.419405 3.970638 3.477918 20 O 3.111858 3.468801 2.688963 4.298478 4.327313 21 O 4.111437 3.352462 2.770822 4.396726 3.342612 22 C 4.460609 3.490788 3.338780 4.577194 2.943680 23 O 5.601132 4.343150 4.187722 5.345026 3.470866 11 12 13 14 15 11 H 0.000000 12 H 1.800540 0.000000 13 C 2.118224 2.154560 0.000000 14 H 2.591071 2.490318 1.102274 0.000000 15 H 4.438806 3.659857 2.424113 2.506437 0.000000 16 C 3.886287 2.885541 2.169430 2.559654 1.092586 17 C 4.275538 3.394236 2.920002 3.665247 2.234268 18 H 5.077859 4.416201 3.630643 4.408717 2.693623 19 C 4.564715 3.312350 3.762136 4.451137 3.346150 20 O 5.329457 4.156983 4.830444 5.590623 4.533620 21 O 4.383444 2.747804 3.704275 4.098283 3.342104 22 C 3.964030 2.411513 2.825768 2.948258 2.248380 23 O 4.292980 2.691475 3.364936 3.099275 2.931876 16 17 18 19 20 16 C 0.000000 17 C 1.409986 0.000000 18 H 2.234155 1.092575 0.000000 19 C 2.329934 1.488176 2.248164 0.000000 20 O 3.538793 2.503335 2.932236 1.220530 0.000000 21 O 2.360334 2.360486 3.341716 1.409774 2.233957 22 C 1.488325 2.330214 3.345754 2.279708 3.406726 23 O 2.503246 3.538979 4.532964 3.406965 4.437814 21 22 23 21 O 0.000000 22 C 1.409584 0.000000 23 O 2.234170 1.220515 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.909636 1.272341 -1.383591 2 6 0 -2.303401 0.709376 -0.659407 3 6 0 -2.310228 -0.687391 -0.666592 4 1 0 -2.921269 -1.236959 -1.396976 5 6 0 -1.377890 -1.353007 0.128207 6 1 0 -1.224552 -2.439153 0.019694 7 6 0 -0.971117 -0.766855 1.435923 8 1 0 0.035556 -1.161363 1.742670 9 1 0 -1.702871 -1.133109 2.209687 10 6 0 -0.958836 0.755159 1.441638 11 1 0 -1.679902 1.127607 2.222364 12 1 0 0.056291 1.130592 1.745322 13 6 0 -1.363357 1.357971 0.140633 14 1 0 -1.200009 2.443657 0.042602 15 1 0 -0.064211 1.350334 -1.905945 16 6 0 0.293518 0.706431 -1.098998 17 6 0 0.290335 -0.703550 -1.101077 18 1 0 -0.068581 -1.343280 -1.910796 19 6 0 1.422061 -1.142084 -0.239943 20 8 0 1.878783 -2.222509 0.097372 21 8 0 2.078813 -0.004361 0.271648 22 6 0 1.428263 1.137614 -0.237867 23 8 0 1.890291 2.215288 0.100963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200890 0.8810151 0.6754695 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 470.5671830838 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000169 0.000064 0.000554 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) = -0.504178228348E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003834 0.000002201 0.000004920 2 6 0.000042038 -0.000000574 -0.000010422 3 6 0.000008288 0.000012596 -0.000035646 4 1 0.000000120 -0.000000002 -0.000003318 5 6 0.000014884 -0.000031893 0.000045669 6 1 -0.000003263 0.000009529 -0.000052499 7 6 0.000004933 0.000056335 0.000006665 8 1 0.000038238 -0.000046024 -0.000069593 9 1 -0.000022185 -0.000024747 0.000012863 10 6 -0.000017027 0.000020329 -0.000020574 11 1 0.000002326 0.000000225 0.000001578 12 1 -0.000011621 0.000058582 0.000071955 13 6 -0.000037132 0.000035919 0.000073130 14 1 0.000013128 -0.000008760 -0.000012604 15 1 0.000004925 0.000001774 -0.000006295 16 6 0.000078093 0.000015744 -0.000109295 17 6 -0.000049703 -0.000081656 0.000020770 18 1 0.000007700 0.000004686 0.000050612 19 6 0.000030243 0.000034211 -0.000005947 20 8 -0.000015829 -0.000015072 -0.000040407 21 8 -0.000025108 0.000040921 0.000083089 22 6 -0.000085453 -0.000040741 0.000074284 23 8 0.000018570 -0.000043584 -0.000078936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109295 RMS 0.000039529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087351 RMS 0.000017904 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 12 13 14 15 16 17 18 19 21 22 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 --- -0.03553 0.00063 0.00268 0.00442 0.00765 Eigenvalues --- 0.01011 0.01105 0.01191 0.01349 0.01616 Eigenvalues --- 0.01687 0.01754 0.01902 0.02298 0.02327 Eigenvalues --- 0.02476 0.02645 0.02838 0.03006 0.03200 Eigenvalues --- 0.03340 0.03413 0.03766 0.03970 0.04077 Eigenvalues --- 0.04231 0.04401 0.05118 0.06499 0.07204 Eigenvalues --- 0.08095 0.08353 0.08582 0.10618 0.10807 Eigenvalues --- 0.11028 0.11843 0.14072 0.14660 0.19267 Eigenvalues --- 0.22521 0.25535 0.27911 0.28967 0.30694 Eigenvalues --- 0.31064 0.31900 0.32711 0.32915 0.34166 Eigenvalues --- 0.34429 0.35304 0.36133 0.36557 0.37810 Eigenvalues --- 0.40628 0.42546 0.46440 0.48652 0.50123 Eigenvalues --- 0.63510 1.16721 1.180851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 R9 D85 D101 1 0.50967 0.40404 0.25489 -0.17699 0.17084 D102 D58 D5 D8 D64 1 0.15519 -0.15141 0.14853 0.14143 -0.13653 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00274 0.00058 0.00000 -0.03553 2 R2 -0.02883 0.09271 -0.00003 0.00063 3 R3 0.05061 -0.09225 0.00001 0.00268 4 R4 -0.00273 0.00061 0.00002 0.00442 5 R5 0.05301 -0.09088 0.00002 0.00765 6 R6 0.01303 -0.01043 0.00000 0.01011 7 R7 0.01910 -0.01519 -0.00002 0.01105 8 R8 -0.26783 0.40404 0.00000 0.01191 9 R9 -0.07348 0.25489 -0.00001 0.01349 10 R10 0.07687 0.07741 -0.00002 0.01616 11 R11 0.01011 -0.00180 0.00002 0.01687 12 R12 -0.00298 0.00275 -0.00002 0.01754 13 R13 0.00841 0.00203 -0.00004 0.01902 14 R14 0.24879 0.04407 -0.00001 0.02298 15 R15 0.21181 0.01710 -0.00001 0.02327 16 R16 -0.00268 0.00046 -0.00002 0.02476 17 R17 -0.00244 0.00230 -0.00001 0.02645 18 R18 0.03224 -0.01042 0.00000 0.02838 19 R19 0.00696 -0.00194 0.00001 0.03006 20 R20 -0.41908 0.50967 0.00000 0.03200 21 R21 0.01231 -0.00521 0.00000 0.03340 22 R22 0.05863 -0.12327 -0.00002 0.03413 23 R23 0.00188 0.02553 -0.00001 0.03766 24 R24 0.01107 -0.00774 0.00000 0.03970 25 R25 0.00820 0.00769 0.00002 0.04077 26 R26 0.00015 -0.00335 0.00001 0.04231 27 R27 -0.00335 0.00824 -0.00003 0.04401 28 R28 -0.00043 0.00610 0.00000 0.05118 29 R29 0.00015 -0.00573 -0.00005 0.06499 30 A1 0.02435 -0.03443 -0.00005 0.07204 31 A2 -0.00682 0.01708 0.00007 0.08095 32 A3 -0.01282 0.01680 0.00002 0.08353 33 A4 0.02284 -0.03701 0.00004 0.08582 34 A5 -0.01040 0.01494 -0.00002 0.10618 35 A6 -0.00746 0.01979 -0.00003 0.10807 36 A7 -0.00748 0.01921 -0.00001 0.11028 37 A8 -0.03845 0.02664 -0.00005 0.11843 38 A9 0.02216 -0.01927 -0.00001 0.14072 39 A10 -0.01318 0.00265 -0.00002 0.14660 40 A11 0.09239 -0.05994 -0.00005 0.19267 41 A12 0.03605 -0.04380 -0.00007 0.22521 42 A13 -0.09669 0.08336 0.00004 0.25535 43 A14 -0.08452 0.05749 0.00005 0.27911 44 A15 -0.00404 0.00574 0.00004 0.28967 45 A16 -0.00514 0.00034 -0.00001 0.30694 46 A17 -0.01817 0.01912 -0.00004 0.31064 47 A18 -0.00241 -0.01899 -0.00001 0.31900 48 A19 0.01089 0.00543 -0.00006 0.32711 49 A20 0.01978 -0.01471 0.00005 0.32915 50 A21 -0.01829 -0.02199 0.00005 0.34166 51 A22 0.08457 -0.05860 0.00000 0.34429 52 A23 -0.05165 0.02219 0.00003 0.35304 53 A24 0.00465 -0.01087 -0.00006 0.36133 54 A25 -0.00185 0.00336 0.00000 0.36557 55 A26 -0.00612 0.01499 0.00005 0.37810 56 A27 0.00655 0.00880 -0.00005 0.40628 57 A28 -0.00018 -0.01649 -0.00004 0.42546 58 A29 -0.00204 -0.00079 -0.00004 0.46440 59 A30 -0.05170 0.04005 -0.00002 0.48652 60 A31 -0.01626 0.01040 -0.00001 0.50123 61 A32 0.06404 -0.06314 -0.00002 0.63510 62 A33 0.00911 0.00643 0.00003 1.16721 63 A34 0.08429 -0.08491 -0.00001 1.18085 64 A35 -0.00017 0.00415 0.000001000.00000 65 A36 0.10395 -0.04287 0.000001000.00000 66 A37 -0.01363 0.01389 0.000001000.00000 67 A38 0.06244 -0.06672 0.000001000.00000 68 A39 -0.04744 0.03062 0.000001000.00000 69 A40 -0.02694 0.00670 0.000001000.00000 70 A41 -0.00551 0.01003 0.000001000.00000 71 A42 0.04253 -0.03193 0.000001000.00000 72 A43 0.07103 -0.09231 0.000001000.00000 73 A44 0.04186 -0.03627 0.000001000.00000 74 A45 0.04684 -0.05533 0.000001000.00000 75 A46 0.02960 -0.02419 0.000001000.00000 76 A47 -0.05210 0.03969 0.000001000.00000 77 A48 -0.00851 0.02861 0.000001000.00000 78 A49 -0.01982 0.01525 0.000001000.00000 79 A50 -0.00110 0.00804 0.000001000.00000 80 A51 -0.00158 -0.01442 0.000001000.00000 81 A52 0.00268 0.00635 0.000001000.00000 82 A53 -0.03684 0.01281 0.000001000.00000 83 A54 0.01717 -0.01355 0.000001000.00000 84 A55 -0.03498 0.01468 0.000001000.00000 85 A56 0.02535 -0.04487 0.000001000.00000 86 A57 -0.00144 -0.01021 0.000001000.00000 87 A58 -0.00202 0.00736 0.000001000.00000 88 A59 0.00346 0.00287 0.000001000.00000 89 D1 -0.00678 0.00130 0.000001000.00000 90 D2 0.02556 -0.01174 0.000001000.00000 91 D3 -0.03718 0.00319 0.000001000.00000 92 D4 -0.00484 -0.00985 0.000001000.00000 93 D5 -0.16007 0.14853 0.000001000.00000 94 D6 0.00322 -0.01274 0.000001000.00000 95 D7 -0.03290 0.01909 0.000001000.00000 96 D8 -0.12641 0.14143 0.000001000.00000 97 D9 0.03688 -0.01984 0.000001000.00000 98 D10 0.00076 0.01199 0.000001000.00000 99 D11 -0.04105 0.02944 0.000001000.00000 100 D12 0.12772 -0.10715 0.000001000.00000 101 D13 0.07944 -0.04944 0.000001000.00000 102 D14 -0.00554 0.01064 0.000001000.00000 103 D15 0.16323 -0.12595 0.000001000.00000 104 D16 0.11495 -0.06824 0.000001000.00000 105 D17 0.08112 -0.05532 0.000001000.00000 106 D18 0.07046 -0.03894 0.000001000.00000 107 D19 -0.08724 0.08148 0.000001000.00000 108 D20 -0.09790 0.09787 0.000001000.00000 109 D21 -0.10143 0.05924 0.000001000.00000 110 D22 -0.09362 0.07859 0.000001000.00000 111 D23 -0.10362 0.08494 0.000001000.00000 112 D24 0.05814 -0.07468 0.000001000.00000 113 D25 0.06595 -0.05533 0.000001000.00000 114 D26 0.05595 -0.04898 0.000001000.00000 115 D27 -0.06362 0.01705 0.000001000.00000 116 D28 -0.05581 0.03640 0.000001000.00000 117 D29 -0.06581 0.04275 0.000001000.00000 118 D30 -0.01165 -0.01378 0.000001000.00000 119 D31 0.00652 -0.01275 0.000001000.00000 120 D32 0.00903 -0.00699 0.000001000.00000 121 D33 -0.00247 -0.00602 0.000001000.00000 122 D34 0.01570 -0.00499 0.000001000.00000 123 D35 0.01821 0.00077 0.000001000.00000 124 D36 0.01706 -0.02979 0.000001000.00000 125 D37 0.03523 -0.02876 0.000001000.00000 126 D38 0.03774 -0.02300 0.000001000.00000 127 D39 -0.00297 -0.00813 0.000001000.00000 128 D40 0.03306 -0.01361 0.000001000.00000 129 D41 -0.02743 0.03676 0.000001000.00000 130 D42 -0.03686 0.02956 0.000001000.00000 131 D43 -0.00902 0.00415 0.000001000.00000 132 D44 -0.02542 0.02076 0.000001000.00000 133 D45 -0.01588 0.02700 0.000001000.00000 134 D46 -0.02447 0.03957 0.000001000.00000 135 D47 -0.03568 0.04656 0.000001000.00000 136 D48 -0.02614 0.05280 0.000001000.00000 137 D49 -0.03473 0.06537 0.000001000.00000 138 D50 -0.02097 0.01823 0.000001000.00000 139 D51 -0.01143 0.02447 0.000001000.00000 140 D52 -0.02002 0.03703 0.000001000.00000 141 D53 -0.01391 0.00178 0.000001000.00000 142 D54 -0.04247 0.04150 0.000001000.00000 143 D55 -0.01224 -0.00466 0.000001000.00000 144 D56 0.07668 -0.08737 0.000001000.00000 145 D57 0.05603 -0.09064 0.000001000.00000 146 D58 0.13780 -0.15141 0.000001000.00000 147 D59 -0.02313 0.00311 0.000001000.00000 148 D60 0.02480 -0.03603 0.000001000.00000 149 D61 0.13589 -0.13568 0.000001000.00000 150 D62 -0.02503 0.01884 0.000001000.00000 151 D63 0.02289 -0.02030 0.000001000.00000 152 D64 0.12928 -0.13653 0.000001000.00000 153 D65 -0.03164 0.01798 0.000001000.00000 154 D66 0.01628 -0.02115 0.000001000.00000 155 D67 -0.00894 0.00287 0.000001000.00000 156 D68 0.00435 -0.01646 0.000001000.00000 157 D69 -0.01062 -0.00477 0.000001000.00000 158 D70 -0.03404 0.01612 0.000001000.00000 159 D71 -0.02075 -0.00321 0.000001000.00000 160 D72 -0.03572 0.00848 0.000001000.00000 161 D73 -0.00416 0.00335 0.000001000.00000 162 D74 0.00913 -0.01598 0.000001000.00000 163 D75 -0.00584 -0.00429 0.000001000.00000 164 D76 0.00088 0.01751 0.000001000.00000 165 D77 0.10453 -0.11177 0.000001000.00000 166 D78 -0.06014 0.05950 0.000001000.00000 167 D79 -0.10297 0.04821 0.000001000.00000 168 D80 -0.10172 0.05205 0.000001000.00000 169 D81 0.00068 -0.08106 0.000001000.00000 170 D82 -0.16399 0.09021 0.000001000.00000 171 D83 0.06327 -0.04771 0.000001000.00000 172 D84 0.06452 -0.04387 0.000001000.00000 173 D85 0.16692 -0.17699 0.000001000.00000 174 D86 0.00225 -0.00572 0.000001000.00000 175 D87 0.01106 0.01422 0.000001000.00000 176 D88 0.01042 0.03323 0.000001000.00000 177 D89 0.16144 -0.10404 0.000001000.00000 178 D90 0.16558 -0.07527 0.000001000.00000 179 D91 0.16493 -0.05625 0.000001000.00000 180 D92 -0.00124 -0.00634 0.000001000.00000 181 D93 0.00289 0.02244 0.000001000.00000 182 D94 0.00224 0.04145 0.000001000.00000 183 D95 -0.06246 0.04330 0.000001000.00000 184 D96 -0.06703 0.02765 0.000001000.00000 185 D97 -0.06322 0.06484 0.000001000.00000 186 D98 -0.06779 0.04918 0.000001000.00000 187 D99 -0.00211 0.00287 0.000001000.00000 188 D100 -0.00668 -0.01278 0.000001000.00000 189 D101 -0.16721 0.17084 0.000001000.00000 190 D102 -0.17178 0.15519 0.000001000.00000 191 D103 -0.01980 0.02374 0.000001000.00000 192 D104 0.00831 0.02703 0.000001000.00000 193 D105 -0.02341 0.01139 0.000001000.00000 194 D106 0.00469 0.01469 0.000001000.00000 195 D107 -0.00688 -0.03061 0.000001000.00000 196 D108 -0.00637 -0.04564 0.000001000.00000 RFO step: Lambda0=6.258158158D-10 Lambda=-2.62757163D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00367426 RMS(Int)= 0.00000867 Iteration 2 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07775 0.00000 0.00000 0.00001 0.00001 2.07776 R2 2.63957 0.00000 0.00000 0.00006 0.00006 2.63964 R3 2.63508 -0.00004 0.00000 -0.00047 -0.00047 2.63461 R4 2.07772 0.00000 0.00000 0.00005 0.00005 2.07776 R5 2.63480 0.00001 0.00000 -0.00008 -0.00008 2.63472 R6 2.08299 -0.00001 0.00000 0.00007 0.00007 2.08306 R7 2.81510 0.00000 0.00000 0.00032 0.00032 2.81542 R8 4.10376 0.00000 0.00000 0.00409 0.00408 4.10784 R9 4.84129 -0.00002 0.00000 0.00864 0.00864 4.84992 R10 4.72960 -0.00003 0.00000 0.01657 0.01657 4.74618 R11 2.12384 0.00007 0.00000 0.00020 0.00020 2.12404 R12 2.12820 0.00000 0.00000 0.00008 0.00008 2.12828 R13 2.87630 0.00001 0.00000 0.00017 0.00017 2.87647 R14 5.23609 -0.00001 0.00000 -0.01674 -0.01673 5.21936 R15 6.30938 0.00002 0.00000 -0.01518 -0.01519 6.29419 R16 2.12809 0.00000 0.00000 0.00006 0.00006 2.12815 R17 2.12429 -0.00007 0.00000 0.00004 0.00004 2.12433 R18 2.81540 -0.00002 0.00000 0.00008 0.00008 2.81547 R19 2.08300 0.00000 0.00000 0.00011 0.00011 2.08311 R20 4.09963 0.00009 0.00000 -0.00337 -0.00337 4.09626 R21 2.06469 0.00000 0.00000 0.00018 0.00018 2.06487 R22 2.66449 0.00005 0.00000 0.00043 0.00042 2.66491 R23 2.81253 -0.00005 0.00000 -0.00118 -0.00118 2.81135 R24 2.06467 0.00000 0.00000 -0.00020 -0.00019 2.06447 R25 2.81225 -0.00002 0.00000 -0.00058 -0.00058 2.81166 R26 2.30647 -0.00001 0.00000 0.00003 0.00003 2.30650 R27 2.66409 -0.00005 0.00000 -0.00001 0.00000 2.66408 R28 2.66373 -0.00004 0.00000 -0.00008 -0.00008 2.66365 R29 2.30644 0.00003 0.00000 0.00003 0.00003 2.30647 A1 2.10125 0.00000 0.00000 -0.00026 -0.00026 2.10099 A2 2.10766 0.00000 0.00000 -0.00002 -0.00001 2.10765 A3 2.06164 0.00001 0.00000 0.00017 0.00017 2.06181 A4 2.10130 0.00000 0.00000 -0.00034 -0.00034 2.10096 A5 2.06142 0.00001 0.00000 0.00057 0.00057 2.06199 A6 2.10794 0.00000 0.00000 -0.00020 -0.00020 2.10774 A7 2.10286 0.00001 0.00000 0.00120 0.00120 2.10406 A8 2.08882 -0.00002 0.00000 -0.00019 -0.00019 2.08863 A9 1.61904 -0.00001 0.00000 -0.00251 -0.00251 1.61653 A10 2.02212 0.00001 0.00000 -0.00107 -0.00107 2.02104 A11 1.70328 -0.00001 0.00000 0.00280 0.00280 1.70609 A12 1.74110 0.00001 0.00000 0.00000 0.00000 1.74111 A13 0.99771 0.00001 0.00000 -0.00180 -0.00180 0.99590 A14 1.27524 0.00001 0.00000 -0.00451 -0.00451 1.27074 A15 1.92416 -0.00002 0.00000 0.00027 0.00026 1.92443 A16 1.87313 0.00000 0.00000 -0.00032 -0.00032 1.87280 A17 1.98118 0.00001 0.00000 0.00039 0.00038 1.98156 A18 1.85492 0.00002 0.00000 -0.00021 -0.00021 1.85471 A19 1.92065 0.00002 0.00000 0.00017 0.00017 1.92082 A20 1.90484 -0.00002 0.00000 -0.00036 -0.00035 1.90449 A21 2.35450 0.00001 0.00000 0.00483 0.00484 2.35934 A22 4.06368 0.00001 0.00000 -0.00049 -0.00048 4.06320 A23 1.54081 0.00001 0.00000 0.00283 0.00283 1.54364 A24 1.90515 0.00000 0.00000 -0.00015 -0.00015 1.90500 A25 1.92012 0.00000 0.00000 -0.00011 -0.00012 1.92001 A26 1.98136 0.00000 0.00000 0.00009 0.00009 1.98145 A27 1.85508 -0.00002 0.00000 -0.00020 -0.00020 1.85488 A28 1.87311 0.00001 0.00000 -0.00030 -0.00030 1.87281 A29 1.92407 0.00000 0.00000 0.00064 0.00064 1.92471 A30 2.08962 0.00000 0.00000 -0.00064 -0.00064 2.08899 A31 2.10251 0.00001 0.00000 0.00012 0.00011 2.10263 A32 1.61815 -0.00001 0.00000 0.00228 0.00228 1.62043 A33 2.02189 -0.00001 0.00000 -0.00033 -0.00034 2.02156 A34 1.74172 0.00001 0.00000 -0.00073 -0.00074 1.74099 A35 1.70299 0.00000 0.00000 0.00059 0.00059 1.70358 A36 1.56577 0.00000 0.00000 -0.00099 -0.00098 1.56479 A37 1.87491 -0.00002 0.00000 0.00056 0.00054 1.87544 A38 1.73623 0.00004 0.00000 0.00379 0.00379 1.74002 A39 2.19877 0.00000 0.00000 -0.00029 -0.00030 2.19848 A40 2.10159 0.00001 0.00000 -0.00117 -0.00117 2.10042 A41 1.86741 -0.00001 0.00000 -0.00009 -0.00008 1.86733 A42 1.87545 0.00000 0.00000 -0.00030 -0.00030 1.87515 A43 1.56285 -0.00001 0.00000 0.00113 0.00113 1.56398 A44 1.74012 0.00001 0.00000 -0.00305 -0.00305 1.73706 A45 2.31605 0.00001 0.00000 -0.00132 -0.00134 2.31470 A46 1.56770 0.00001 0.00000 -0.00473 -0.00473 1.56297 A47 2.19859 0.00001 0.00000 -0.00055 -0.00055 2.19804 A48 1.86723 -0.00001 0.00000 -0.00010 -0.00011 1.86712 A49 2.10148 0.00000 0.00000 0.00168 0.00169 2.10317 A50 2.35370 0.00000 0.00000 0.00010 0.00010 2.35381 A51 1.90334 0.00000 0.00000 0.00010 0.00010 1.90343 A52 2.02614 -0.00001 0.00000 -0.00020 -0.00020 2.02594 A53 1.06116 0.00001 0.00000 0.00655 0.00655 1.06771 A54 1.88351 0.00001 0.00000 -0.00034 -0.00034 1.88316 A55 1.39560 0.00001 0.00000 0.00261 0.00260 1.39820 A56 2.21581 0.00000 0.00000 0.00025 0.00024 2.21606 A57 1.90319 0.00001 0.00000 0.00037 0.00036 1.90355 A58 2.35329 0.00001 0.00000 -0.00036 -0.00036 2.35293 A59 2.02671 -0.00002 0.00000 -0.00001 -0.00001 2.02670 D1 0.00083 0.00000 0.00000 -0.00046 -0.00046 0.00038 D2 2.97437 0.00000 0.00000 -0.00027 -0.00027 2.97409 D3 -2.97192 -0.00001 0.00000 0.00024 0.00025 -2.97167 D4 0.00162 -0.00001 0.00000 0.00043 0.00043 0.00205 D5 2.71205 -0.00001 0.00000 -0.00005 -0.00005 2.71200 D6 -0.02253 0.00000 0.00000 0.00243 0.00243 -0.02010 D7 -1.77530 0.00000 0.00000 0.00034 0.00034 -1.77496 D8 -0.59904 0.00000 0.00000 -0.00078 -0.00078 -0.59982 D9 2.94957 0.00001 0.00000 0.00170 0.00170 2.95128 D10 1.19681 0.00001 0.00000 -0.00039 -0.00039 1.19641 D11 -2.94958 0.00000 0.00000 -0.00203 -0.00203 -2.95161 D12 0.59963 -0.00001 0.00000 -0.00161 -0.00161 0.59802 D13 -1.19587 -0.00002 0.00000 -0.00009 -0.00008 -1.19596 D14 0.02328 0.00000 0.00000 -0.00186 -0.00185 0.02143 D15 -2.71069 0.00000 0.00000 -0.00143 -0.00144 -2.71212 D16 1.77699 -0.00001 0.00000 0.00009 0.00009 1.77708 D17 1.70612 -0.00001 0.00000 -0.00099 -0.00099 1.70513 D18 1.33560 -0.00001 0.00000 -0.00240 -0.00239 1.33321 D19 -1.82823 -0.00001 0.00000 -0.00122 -0.00122 -1.82945 D20 -2.19875 -0.00002 0.00000 -0.00263 -0.00262 -2.20137 D21 -2.74153 0.00001 0.00000 0.00232 0.00232 -2.73921 D22 1.52857 0.00000 0.00000 0.00260 0.00260 1.53118 D23 -0.57769 0.00002 0.00000 0.00303 0.00303 -0.57466 D24 0.78947 0.00001 0.00000 0.00221 0.00221 0.79168 D25 -1.22362 0.00000 0.00000 0.00250 0.00250 -1.22112 D26 2.95331 0.00002 0.00000 0.00293 0.00292 2.95624 D27 -1.01577 0.00001 0.00000 -0.00069 -0.00070 -1.01647 D28 -3.02886 0.00000 0.00000 -0.00041 -0.00041 -3.02927 D29 1.14807 0.00002 0.00000 0.00003 0.00002 1.14809 D30 1.03126 0.00000 0.00000 0.00627 0.00627 1.03754 D31 -1.19968 -0.00001 0.00000 0.00649 0.00649 -1.19319 D32 2.97506 -0.00001 0.00000 0.00484 0.00483 2.97989 D33 -3.13564 0.00001 0.00000 0.00742 0.00742 -3.12823 D34 0.91660 0.00000 0.00000 0.00763 0.00763 0.92423 D35 -1.19185 0.00000 0.00000 0.00598 0.00598 -1.18587 D36 -1.07625 0.00002 0.00000 0.00704 0.00704 -1.06921 D37 2.97599 0.00001 0.00000 0.00726 0.00726 2.98325 D38 0.86754 0.00001 0.00000 0.00560 0.00560 0.87314 D39 0.00772 0.00001 0.00000 0.00962 0.00961 0.01733 D40 1.98416 0.00000 0.00000 0.00420 0.00421 1.98837 D41 1.43654 -0.00002 0.00000 0.00082 0.00081 1.43736 D42 -2.82211 -0.00002 0.00000 0.00046 0.00045 -2.82166 D43 -0.76188 -0.00002 0.00000 0.00001 0.00001 -0.76187 D44 2.09422 0.00000 0.00000 -0.00340 -0.00340 2.09082 D45 -2.15974 -0.00002 0.00000 -0.00379 -0.00379 -2.16353 D46 0.00562 -0.00002 0.00000 -0.00297 -0.00297 0.00265 D47 -2.02321 -0.00002 0.00000 -0.00263 -0.00264 -2.02585 D48 0.00601 -0.00003 0.00000 -0.00303 -0.00303 0.00298 D49 2.17137 -0.00003 0.00000 -0.00221 -0.00221 2.16916 D50 0.00594 0.00001 0.00000 -0.00299 -0.00299 0.00295 D51 2.03516 -0.00001 0.00000 -0.00339 -0.00338 2.03177 D52 -2.08267 -0.00001 0.00000 -0.00256 -0.00257 -2.08523 D53 -0.54880 0.00001 0.00000 0.00664 0.00664 -0.54216 D54 1.89390 -0.00003 0.00000 0.00031 0.00032 1.89422 D55 -2.53394 0.00000 0.00000 0.00661 0.00661 -2.52733 D56 -0.71320 0.00002 0.00000 0.00350 0.00350 -0.70970 D57 1.72531 0.00005 0.00000 0.00564 0.00564 1.73095 D58 0.56936 0.00002 0.00000 0.00212 0.00212 0.57149 D59 -2.96110 0.00001 0.00000 -0.00014 -0.00014 -2.96124 D60 -1.15592 0.00002 0.00000 0.00004 0.00004 -1.15588 D61 -1.53739 0.00000 0.00000 0.00246 0.00246 -1.53493 D62 1.21534 0.00000 0.00000 0.00019 0.00019 1.21553 D63 3.02051 0.00001 0.00000 0.00038 0.00038 3.02089 D64 2.73258 0.00002 0.00000 0.00253 0.00253 2.73511 D65 -0.79788 0.00002 0.00000 0.00027 0.00027 -0.79762 D66 1.00729 0.00002 0.00000 0.00045 0.00045 1.00774 D67 1.19122 0.00001 0.00000 0.00645 0.00646 1.19767 D68 -1.04094 0.00001 0.00000 0.00703 0.00703 -1.03391 D69 -2.98320 0.00002 0.00000 0.00543 0.00543 -2.97777 D70 -2.98373 0.00001 0.00000 0.00621 0.00621 -2.97753 D71 1.06729 0.00001 0.00000 0.00678 0.00678 1.07408 D72 -0.87496 0.00001 0.00000 0.00518 0.00518 -0.86978 D73 -0.92450 0.00000 0.00000 0.00584 0.00583 -0.91867 D74 3.12653 0.00000 0.00000 0.00641 0.00641 3.13294 D75 1.18427 0.00001 0.00000 0.00481 0.00481 1.18908 D76 0.00569 -0.00001 0.00000 -0.00771 -0.00771 -0.00202 D77 1.79616 -0.00001 0.00000 -0.00672 -0.00672 1.78944 D78 -1.84967 -0.00002 0.00000 -0.00411 -0.00411 -1.85378 D79 -1.78830 0.00000 0.00000 -0.00671 -0.00671 -1.79501 D80 -1.79175 -0.00001 0.00000 -0.01100 -0.01099 -1.80274 D81 0.00217 0.00000 0.00000 -0.00572 -0.00572 -0.00355 D82 2.63952 0.00000 0.00000 -0.00311 -0.00311 2.63642 D83 1.85653 0.00001 0.00000 -0.00326 -0.00326 1.85327 D84 1.85308 0.00001 0.00000 -0.00755 -0.00754 1.84554 D85 -2.63618 0.00001 0.00000 -0.00227 -0.00227 -2.63845 D86 0.00117 0.00001 0.00000 0.00034 0.00034 0.00151 D87 1.93890 -0.00003 0.00000 -0.00081 -0.00083 1.93808 D88 -1.20408 -0.00004 0.00000 -0.00420 -0.00421 -1.20828 D89 2.78430 0.00001 0.00000 -0.00006 -0.00007 2.78423 D90 -2.68127 -0.00001 0.00000 0.00005 0.00005 -2.68122 D91 0.45894 -0.00001 0.00000 -0.00333 -0.00333 0.45561 D92 -0.82688 0.00000 0.00000 -0.00300 -0.00300 -0.82989 D93 -0.00926 -0.00002 0.00000 -0.00289 -0.00289 -0.01215 D94 3.13094 -0.00003 0.00000 -0.00627 -0.00627 3.12467 D95 1.20094 0.00001 0.00000 0.00374 0.00374 1.20467 D96 -1.94296 0.00000 0.00000 0.00388 0.00388 -1.93908 D97 0.79353 0.00001 0.00000 0.00567 0.00567 0.79920 D98 -2.35036 0.00000 0.00000 0.00581 0.00582 -2.34455 D99 -3.13200 0.00001 0.00000 0.00217 0.00217 -3.12983 D100 0.00729 0.00001 0.00000 0.00231 0.00231 0.00960 D101 -0.46096 0.00002 0.00000 0.00387 0.00387 -0.45709 D102 2.67833 0.00001 0.00000 0.00401 0.00402 2.68235 D103 1.60561 0.00000 0.00000 -0.00194 -0.00194 1.60367 D104 -0.01309 -0.00002 0.00000 -0.00412 -0.00411 -0.01720 D105 -1.53780 0.00000 0.00000 -0.00183 -0.00183 -1.53963 D106 3.12669 -0.00003 0.00000 -0.00400 -0.00400 3.12269 D107 0.01382 0.00002 0.00000 0.00433 0.00433 0.01815 D108 -3.12668 0.00003 0.00000 0.00700 0.00700 -3.11968 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.018603 0.001800 NO RMS Displacement 0.003674 0.001200 NO Predicted change in Energy=-1.313119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.049139 1.570962 1.163219 2 6 0 0.821006 0.945190 1.408492 3 6 0 0.667337 -0.204641 2.186583 4 1 0 -0.325217 -0.494425 2.560445 5 6 0 1.753452 -1.071340 2.300904 6 1 0 1.628551 -2.069979 2.750579 7 6 0 3.137675 -0.520649 2.318996 8 1 0 3.873631 -1.306914 1.997250 9 1 0 3.386458 -0.274885 3.389564 10 6 0 3.305248 0.730478 1.468359 11 1 0 3.638233 1.582176 2.125621 12 1 0 4.124214 0.575846 0.713977 13 6 0 2.051056 1.159686 0.788257 14 1 0 2.163365 1.949595 0.027621 15 1 0 0.979250 0.038996 -1.071710 16 6 0 1.779717 -0.508829 -0.568624 17 6 0 1.622496 -1.670405 0.215413 18 1 0 0.678512 -2.177503 0.428116 19 6 0 2.887378 -2.445622 0.102002 20 8 0 3.290221 -3.506555 0.551302 21 8 0 3.784602 -1.743698 -0.728508 22 6 0 3.140481 -0.569082 -1.166915 23 8 0 3.780863 0.145328 -1.921383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099501 0.000000 3 C 2.171032 1.396836 0.000000 4 H 2.508842 2.171017 1.099505 0.000000 5 C 3.394911 2.394212 1.394232 2.172799 0.000000 6 H 4.311706 3.397731 2.172904 2.517088 1.102310 7 C 3.983270 2.888712 2.493986 3.471399 1.489854 8 H 4.936183 3.838897 3.395758 4.313659 2.154730 9 H 4.490778 3.463347 2.974175 3.809484 2.118073 10 C 3.471518 2.494222 2.889441 3.984133 2.519475 11 H 3.810912 2.976036 3.467370 4.495584 3.259490 12 H 4.313809 3.395578 3.837673 4.934812 3.294249 13 C 2.172686 1.394175 2.394031 3.394615 2.711853 14 H 2.515575 2.171994 3.397050 4.310623 3.802880 15 H 2.898175 2.645304 3.282244 3.895989 3.634110 16 C 3.266425 2.634822 2.986819 3.771211 2.924261 17 C 3.768178 2.984487 2.635585 3.267368 2.173776 18 H 3.888553 3.276073 2.642824 2.896041 2.426196 19 C 5.087462 4.180241 3.781013 4.491312 2.830125 20 O 6.107942 5.162348 4.522865 5.116735 3.369427 21 O 5.409545 4.536495 4.536937 5.410038 3.708770 22 C 4.492549 3.782289 4.182728 5.090172 3.768538 23 O 5.120169 4.526434 5.166422 6.111953 4.839255 6 7 8 9 10 6 H 0.000000 7 C 2.205480 0.000000 8 H 2.488003 1.123995 0.000000 9 H 2.592470 1.126236 1.800267 0.000000 10 C 3.506845 1.522164 2.180310 2.169880 0.000000 11 H 4.215167 2.170213 2.901505 2.260446 1.126171 12 H 4.168510 2.179828 2.292241 2.902894 1.124148 13 C 3.802625 2.519410 3.296598 3.257006 1.489884 14 H 4.884414 3.507390 4.172445 4.212710 2.205871 15 H 4.413532 4.058188 4.428028 5.078990 3.512885 16 C 3.671124 3.191010 3.406630 4.278271 2.830623 17 C 2.566469 2.835978 2.893903 3.890279 3.188380 18 H 2.511568 3.516828 3.664545 4.441070 4.054405 19 C 2.956470 2.946733 2.421015 3.971051 3.482694 20 O 3.108330 3.473276 2.696211 4.302172 4.335167 21 O 4.105979 3.346886 2.761967 4.390268 3.343285 22 C 4.459303 3.486249 3.330742 4.572588 2.942902 23 O 5.600649 4.340280 4.180107 5.342125 3.472602 11 12 13 14 15 11 H 0.000000 12 H 1.800449 0.000000 13 C 2.118058 2.155080 0.000000 14 H 2.590721 2.490622 1.102332 0.000000 15 H 4.435597 3.656184 2.421610 2.502208 0.000000 16 C 3.883985 2.884138 2.167647 2.558622 1.092682 17 C 4.276841 3.398942 2.919115 3.664998 2.234391 18 H 5.077071 4.419900 3.626349 4.404330 2.693100 19 C 4.569680 3.321679 3.764124 4.455072 3.345427 20 O 5.338050 4.169894 4.833786 5.595858 4.532735 21 O 4.385079 2.752523 3.706130 4.103725 3.341524 22 C 3.964399 2.411710 2.828107 2.953881 2.247163 23 O 4.296873 2.692278 3.370951 3.109711 2.929554 16 17 18 19 20 16 C 0.000000 17 C 1.410210 0.000000 18 H 2.233968 1.092473 0.000000 19 C 2.329769 1.487867 2.248850 0.000000 20 O 3.538675 2.503113 2.933016 1.220546 0.000000 21 O 2.360090 2.360309 3.342718 1.409772 2.233829 22 C 1.487703 2.329811 3.345509 2.279389 3.406382 23 O 2.502491 3.538549 4.532137 3.406674 4.437471 21 22 23 21 O 0.000000 22 C 1.409544 0.000000 23 O 2.234140 1.220530 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.911816 1.260547 -1.391155 2 6 0 -2.304863 0.702885 -0.663472 3 6 0 -2.308242 -0.693948 -0.663812 4 1 0 -2.917623 -1.248288 -1.392010 5 6 0 -1.375204 -1.354035 0.134691 6 1 0 -1.220008 -2.440664 0.033497 7 6 0 -0.969232 -0.759818 1.439205 8 1 0 0.039042 -1.149373 1.747416 9 1 0 -1.699200 -1.124916 2.215259 10 6 0 -0.962650 0.762331 1.437974 11 1 0 -1.686966 1.135497 2.215389 12 1 0 0.050305 1.142836 1.742682 13 6 0 -1.366956 1.357805 0.133481 14 1 0 -1.207436 2.443734 0.031264 15 1 0 -0.061145 1.350788 -1.905882 16 6 0 0.293904 0.706602 -1.097848 17 6 0 0.290839 -0.703602 -1.100840 18 1 0 -0.069912 -1.342293 -1.910425 19 6 0 1.422053 -1.142357 -0.239679 20 8 0 1.880055 -2.222835 0.095779 21 8 0 2.076621 -0.004928 0.275349 22 6 0 1.428112 1.137023 -0.236702 23 8 0 1.893097 2.214616 0.098370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201247 0.8808027 0.6753279 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 470.5535864365 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001202 0.000141 -0.000299 Ang= 0.14 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) = -0.504157376635E-01 A.U. after 13 cycles NFock= 12 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 1 -0.000004505 0.000021894 0.000025454 2 6 -0.000243470 -0.000105527 -0.000006866 3 6 0.000009771 -0.000124596 0.000053112 4 1 -0.000001330 -0.000002772 0.000008766 5 6 0.000146837 0.000227478 -0.000036692 6 1 -0.000125576 0.000023250 -0.000219027 7 6 -0.000029380 0.000059343 0.000004820 8 1 -0.000049716 -0.000002881 -0.000100448 9 1 -0.000020246 -0.000040013 0.000005865 10 6 0.000073906 -0.000047337 0.000054312 11 1 0.000010217 -0.000007252 0.000003815 12 1 -0.000075693 0.000057177 0.000059444 13 6 0.000371846 0.000154238 0.000054701 14 1 -0.000010258 -0.000048135 -0.000017471 15 1 -0.000052179 -0.000006868 0.000041547 16 6 -0.000591179 -0.000160308 0.000074772 17 6 -0.000023830 0.000179679 0.000004691 18 1 0.000050269 -0.000066733 0.000106833 19 6 0.000140473 -0.000109179 0.000160674 20 8 -0.000014475 -0.000022986 -0.000000429 21 8 -0.000041649 -0.000021838 -0.000034458 22 6 0.000361516 0.000012464 -0.000252017 23 8 0.000118652 0.000030902 0.000008603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591179 RMS 0.000128922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477049 RMS 0.000051109 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 12 13 14 15 16 17 18 19 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03839 0.00086 0.00312 0.00637 0.00728 Eigenvalues --- 0.01005 0.01064 0.01167 0.01365 0.01536 Eigenvalues --- 0.01646 0.01709 0.01868 0.02287 0.02305 Eigenvalues --- 0.02451 0.02641 0.02848 0.03017 0.03193 Eigenvalues --- 0.03343 0.03409 0.03767 0.03969 0.04103 Eigenvalues --- 0.04223 0.04356 0.05133 0.06446 0.07157 Eigenvalues --- 0.08038 0.08335 0.08577 0.10593 0.10787 Eigenvalues --- 0.11026 0.11815 0.14072 0.14664 0.19300 Eigenvalues --- 0.22601 0.25519 0.27894 0.28993 0.30689 Eigenvalues --- 0.31045 0.31894 0.32647 0.32907 0.34170 Eigenvalues --- 0.34429 0.35294 0.36121 0.36558 0.37773 Eigenvalues --- 0.40618 0.42536 0.46454 0.48640 0.50131 Eigenvalues --- 0.63518 1.16705 1.180861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 R9 D101 D85 1 0.53407 0.39445 0.24847 0.17037 -0.16715 D102 D58 D5 D8 D61 1 0.15379 -0.15125 0.15064 0.14465 -0.13899 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00273 0.00071 0.00008 -0.03839 2 R2 -0.02880 0.09381 0.00001 0.00086 3 R3 0.05067 -0.09573 -0.00005 0.00312 4 R4 -0.00273 0.00072 0.00010 0.00637 5 R5 0.05281 -0.09362 -0.00010 0.00728 6 R6 0.01314 -0.01102 0.00004 0.01005 7 R7 0.01909 -0.01585 -0.00001 0.01064 8 R8 -0.26783 0.39445 -0.00004 0.01167 9 R9 -0.07439 0.24847 0.00001 0.01365 10 R10 0.07427 0.06996 -0.00002 0.01536 11 R11 0.01010 -0.00021 0.00000 0.01646 12 R12 -0.00298 0.00280 0.00000 0.01709 13 R13 0.00849 0.00245 0.00000 0.01868 14 R14 0.25173 0.04143 0.00000 0.02287 15 R15 0.21471 0.02139 -0.00001 0.02305 16 R16 -0.00268 0.00055 0.00002 0.02451 17 R17 -0.00244 -0.00045 0.00000 0.02641 18 R18 0.03213 -0.01074 -0.00004 0.02848 19 R19 0.00693 -0.00236 0.00008 0.03017 20 R20 -0.41831 0.53407 0.00000 0.03193 21 R21 0.01224 -0.00521 -0.00001 0.03343 22 R22 0.05841 -0.12353 -0.00001 0.03409 23 R23 0.00207 0.02827 0.00004 0.03767 24 R24 0.01111 -0.00674 0.00002 0.03969 25 R25 0.00814 0.00938 -0.00001 0.04103 26 R26 0.00015 -0.00341 0.00002 0.04223 27 R27 -0.00337 0.00562 -0.00004 0.04356 28 R28 -0.00038 0.00578 -0.00001 0.05133 29 R29 0.00015 -0.00562 -0.00002 0.06446 30 A1 0.02426 -0.03526 -0.00009 0.07157 31 A2 -0.00687 0.01746 -0.00004 0.08038 32 A3 -0.01267 0.01742 0.00007 0.08335 33 A4 0.02288 -0.03744 -0.00004 0.08577 34 A5 -0.01051 0.01469 0.00017 0.10593 35 A6 -0.00741 0.02007 -0.00012 0.10787 36 A7 -0.00765 0.01681 -0.00004 0.11026 37 A8 -0.03828 0.02798 -0.00007 0.11815 38 A9 0.02231 -0.01879 -0.00001 0.14072 39 A10 -0.01308 0.00224 0.00003 0.14664 40 A11 0.09200 -0.05862 0.00011 0.19300 41 A12 0.03589 -0.04175 0.00030 0.22601 42 A13 -0.09629 0.08145 0.00030 0.25519 43 A14 -0.08366 0.05390 -0.00002 0.27894 44 A15 -0.00409 0.00578 -0.00015 0.28993 45 A16 -0.00504 -0.00422 0.00001 0.30689 46 A17 -0.01811 0.01887 0.00001 0.31045 47 A18 -0.00224 -0.01479 -0.00007 0.31894 48 A19 0.01081 0.00649 -0.00010 0.32647 49 A20 0.01961 -0.01504 -0.00005 0.32907 50 A21 -0.01933 -0.00831 -0.00010 0.34170 51 A22 0.08459 -0.05955 -0.00002 0.34429 52 A23 -0.05220 0.03275 0.00009 0.35294 53 A24 0.00463 -0.00965 0.00005 0.36121 54 A25 -0.00175 0.00423 0.00000 0.36558 55 A26 -0.00619 0.01489 0.00004 0.37773 56 A27 0.00655 0.00577 -0.00009 0.40618 57 A28 -0.00009 -0.01360 -0.00003 0.42536 58 A29 -0.00214 -0.00277 0.00029 0.46454 59 A30 -0.05172 0.04100 -0.00006 0.48640 60 A31 -0.01648 0.00885 0.00016 0.50131 61 A32 0.06369 -0.06445 0.00005 0.63518 62 A33 0.00922 0.00906 0.00010 1.16705 63 A34 0.08442 -0.08856 0.00007 1.18086 64 A35 -0.00049 0.00465 0.000001000.00000 65 A36 0.10398 -0.05271 0.000001000.00000 66 A37 -0.01386 0.00855 0.000001000.00000 67 A38 0.06187 -0.04693 0.000001000.00000 68 A39 -0.04731 0.03137 0.000001000.00000 69 A40 -0.02699 0.00622 0.000001000.00000 70 A41 -0.00571 0.00895 0.000001000.00000 71 A42 0.04274 -0.02780 0.000001000.00000 72 A43 0.07068 -0.09558 0.000001000.00000 73 A44 0.04205 -0.03518 0.000001000.00000 74 A45 0.04705 -0.05063 0.000001000.00000 75 A46 0.03026 -0.02667 0.000001000.00000 76 A47 -0.05197 0.03894 0.000001000.00000 77 A48 -0.00820 0.02924 0.000001000.00000 78 A49 -0.01992 0.01417 0.000001000.00000 79 A50 -0.00104 0.00705 0.000001000.00000 80 A51 -0.00175 -0.01490 0.000001000.00000 81 A52 0.00278 0.00782 0.000001000.00000 82 A53 -0.03806 0.01476 0.000001000.00000 83 A54 0.01725 -0.01215 0.000001000.00000 84 A55 -0.03541 0.00839 0.000001000.00000 85 A56 0.02536 -0.02696 0.000001000.00000 86 A57 -0.00142 -0.01078 0.000001000.00000 87 A58 -0.00196 0.01088 0.000001000.00000 88 A59 0.00339 -0.00009 0.000001000.00000 89 D1 -0.00677 0.00245 0.000001000.00000 90 D2 0.02545 -0.01334 0.000001000.00000 91 D3 -0.03715 0.00311 0.000001000.00000 92 D4 -0.00493 -0.01268 0.000001000.00000 93 D5 -0.15969 0.15064 0.000001000.00000 94 D6 0.00276 -0.01584 0.000001000.00000 95 D7 -0.03273 0.01646 0.000001000.00000 96 D8 -0.12604 0.14465 0.000001000.00000 97 D9 0.03641 -0.02184 0.000001000.00000 98 D10 0.00093 0.01046 0.000001000.00000 99 D11 -0.04071 0.02454 0.000001000.00000 100 D12 0.12778 -0.10781 0.000001000.00000 101 D13 0.07948 -0.05296 0.000001000.00000 102 D14 -0.00533 0.00291 0.000001000.00000 103 D15 0.16317 -0.12943 0.000001000.00000 104 D16 0.11486 -0.07458 0.000001000.00000 105 D17 0.08119 -0.05455 0.000001000.00000 106 D18 0.07072 -0.04140 0.000001000.00000 107 D19 -0.08681 0.07853 0.000001000.00000 108 D20 -0.09728 0.09167 0.000001000.00000 109 D21 -0.10158 0.06202 0.000001000.00000 110 D22 -0.09400 0.07891 0.000001000.00000 111 D23 -0.10389 0.08900 0.000001000.00000 112 D24 0.05758 -0.06720 0.000001000.00000 113 D25 0.06516 -0.05031 0.000001000.00000 114 D26 0.05527 -0.04022 0.000001000.00000 115 D27 -0.06362 0.02199 0.000001000.00000 116 D28 -0.05604 0.03888 0.000001000.00000 117 D29 -0.06593 0.04897 0.000001000.00000 118 D30 -0.01277 -0.00566 0.000001000.00000 119 D31 0.00527 -0.00345 0.000001000.00000 120 D32 0.00813 0.00368 0.000001000.00000 121 D33 -0.00384 -0.00005 0.000001000.00000 122 D34 0.01420 0.00215 0.000001000.00000 123 D35 0.01706 0.00928 0.000001000.00000 124 D36 0.01588 -0.02362 0.000001000.00000 125 D37 0.03393 -0.02141 0.000001000.00000 126 D38 0.03679 -0.01429 0.000001000.00000 127 D39 -0.00447 -0.00073 0.000001000.00000 128 D40 0.03202 -0.00530 0.000001000.00000 129 D41 -0.02751 0.02921 0.000001000.00000 130 D42 -0.03675 0.01897 0.000001000.00000 131 D43 -0.00908 -0.00389 0.000001000.00000 132 D44 -0.02496 0.02166 0.000001000.00000 133 D45 -0.01537 0.02544 0.000001000.00000 134 D46 -0.02408 0.03601 0.000001000.00000 135 D47 -0.03531 0.04817 0.000001000.00000 136 D48 -0.02572 0.05195 0.000001000.00000 137 D49 -0.03443 0.06252 0.000001000.00000 138 D50 -0.02055 0.02532 0.000001000.00000 139 D51 -0.01097 0.02910 0.000001000.00000 140 D52 -0.01967 0.03966 0.000001000.00000 141 D53 -0.01511 0.00595 0.000001000.00000 142 D54 -0.04247 0.01956 0.000001000.00000 143 D55 -0.01320 -0.00080 0.000001000.00000 144 D56 0.07598 -0.07226 0.000001000.00000 145 D57 0.05499 -0.06577 0.000001000.00000 146 D58 0.13724 -0.15125 0.000001000.00000 147 D59 -0.02295 0.00727 0.000001000.00000 148 D60 0.02465 -0.03244 0.000001000.00000 149 D61 0.13532 -0.13899 0.000001000.00000 150 D62 -0.02487 0.01953 0.000001000.00000 151 D63 0.02274 -0.02018 0.000001000.00000 152 D64 0.12871 -0.13682 0.000001000.00000 153 D65 -0.03148 0.02169 0.000001000.00000 154 D66 0.01613 -0.01802 0.000001000.00000 155 D67 -0.01025 0.00656 0.000001000.00000 156 D68 0.00295 -0.00843 0.000001000.00000 157 D69 -0.01159 -0.00184 0.000001000.00000 158 D70 -0.03523 0.01970 0.000001000.00000 159 D71 -0.02203 0.00470 0.000001000.00000 160 D72 -0.03657 0.01129 0.000001000.00000 161 D73 -0.00527 0.00892 0.000001000.00000 162 D74 0.00793 -0.00608 0.000001000.00000 163 D75 -0.00661 0.00051 0.000001000.00000 164 D76 0.00195 0.00899 0.000001000.00000 165 D77 0.10531 -0.12156 0.000001000.00000 166 D78 -0.05940 0.04778 0.000001000.00000 167 D79 -0.10180 0.05676 0.000001000.00000 168 D80 -0.09998 0.05752 0.000001000.00000 169 D81 0.00156 -0.07380 0.000001000.00000 170 D82 -0.16315 0.09555 0.000001000.00000 171 D83 0.06353 -0.03660 0.000001000.00000 172 D84 0.06534 -0.03583 0.000001000.00000 173 D85 0.16688 -0.16715 0.000001000.00000 174 D86 0.00217 0.00219 0.000001000.00000 175 D87 0.01109 0.00239 0.000001000.00000 176 D88 0.01108 0.00514 0.000001000.00000 177 D89 0.16104 -0.10876 0.000001000.00000 178 D90 0.16510 -0.08678 0.000001000.00000 179 D91 0.16509 -0.08403 0.000001000.00000 180 D92 -0.00069 -0.01301 0.000001000.00000 181 D93 0.00338 0.00897 0.000001000.00000 182 D94 0.00337 0.01173 0.000001000.00000 183 D95 -0.06311 0.03923 0.000001000.00000 184 D96 -0.06768 0.02265 0.000001000.00000 185 D97 -0.06395 0.06159 0.000001000.00000 186 D98 -0.06852 0.04501 0.000001000.00000 187 D99 -0.00246 0.00390 0.000001000.00000 188 D100 -0.00703 -0.01268 0.000001000.00000 189 D101 -0.16772 0.17037 0.000001000.00000 190 D102 -0.17229 0.15379 0.000001000.00000 191 D103 -0.01921 0.01870 0.000001000.00000 192 D104 0.00891 0.01852 0.000001000.00000 193 D105 -0.02282 0.00562 0.000001000.00000 194 D106 0.00530 0.00544 0.000001000.00000 195 D107 -0.00752 -0.01715 0.000001000.00000 196 D108 -0.00750 -0.01937 0.000001000.00000 RFO step: Lambda0=1.534439670D-07 Lambda=-6.65560211D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158311 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 0.00001 0.00000 -0.00002 -0.00002 2.07774 R2 2.63964 -0.00003 0.00000 -0.00015 -0.00015 2.63949 R3 2.63461 0.00022 0.00000 0.00058 0.00058 2.63519 R4 2.07776 0.00000 0.00000 -0.00002 -0.00002 2.07775 R5 2.63472 -0.00010 0.00000 0.00002 0.00002 2.63473 R6 2.08306 -0.00002 0.00000 0.00000 0.00000 2.08306 R7 2.81542 -0.00005 0.00000 -0.00021 -0.00021 2.81521 R8 4.10784 0.00000 0.00000 -0.00465 -0.00465 4.10319 R9 4.84992 -0.00007 0.00000 -0.00708 -0.00708 4.84284 R10 4.74618 -0.00010 0.00000 -0.01015 -0.01015 4.73602 R11 2.12404 0.00002 0.00000 -0.00021 -0.00021 2.12384 R12 2.12828 -0.00001 0.00000 -0.00013 -0.00013 2.12814 R13 2.87647 -0.00007 0.00000 -0.00030 -0.00030 2.87618 R14 5.21936 -0.00002 0.00000 -0.00021 -0.00021 5.21915 R15 6.29419 0.00001 0.00000 -0.00310 -0.00310 6.29109 R16 2.12815 0.00000 0.00000 -0.00009 -0.00009 2.12807 R17 2.12433 -0.00010 0.00000 0.00005 0.00005 2.12439 R18 2.81547 -0.00001 0.00000 -0.00026 -0.00026 2.81521 R19 2.08311 -0.00002 0.00000 -0.00012 -0.00012 2.08298 R20 4.09626 0.00013 0.00000 0.00444 0.00444 4.10070 R21 2.06487 0.00002 0.00000 -0.00010 -0.00010 2.06477 R22 2.66491 -0.00006 0.00000 -0.00022 -0.00022 2.66469 R23 2.81135 0.00048 0.00000 0.00112 0.00112 2.81247 R24 2.06447 0.00002 0.00000 0.00012 0.00012 2.06460 R25 2.81166 0.00013 0.00000 0.00058 0.00058 2.81224 R26 2.30650 0.00002 0.00000 -0.00004 -0.00004 2.30645 R27 2.66408 0.00006 0.00000 0.00001 0.00001 2.66409 R28 2.66365 0.00002 0.00000 0.00020 0.00020 2.66386 R29 2.30647 0.00008 0.00000 -0.00004 -0.00004 2.30643 A1 2.10099 0.00002 0.00000 0.00027 0.00027 2.10126 A2 2.10765 0.00003 0.00000 0.00001 0.00001 2.10766 A3 2.06181 -0.00004 0.00000 -0.00018 -0.00018 2.06163 A4 2.10096 0.00002 0.00000 0.00034 0.00034 2.10130 A5 2.06199 -0.00002 0.00000 -0.00049 -0.00049 2.06150 A6 2.10774 0.00000 0.00000 0.00010 0.00010 2.10784 A7 2.10406 -0.00007 0.00000 -0.00135 -0.00134 2.10272 A8 2.08863 0.00007 0.00000 0.00058 0.00058 2.08921 A9 1.61653 0.00002 0.00000 0.00198 0.00198 1.61851 A10 2.02104 0.00000 0.00000 0.00057 0.00057 2.02161 A11 1.70609 -0.00003 0.00000 -0.00165 -0.00164 1.70444 A12 1.74111 0.00002 0.00000 0.00005 0.00005 1.74115 A13 0.99590 0.00003 0.00000 0.00085 0.00085 0.99676 A14 1.27074 0.00004 0.00000 0.00244 0.00244 1.27318 A15 1.92443 -0.00002 0.00000 -0.00038 -0.00039 1.92404 A16 1.87280 -0.00001 0.00000 0.00030 0.00030 1.87310 A17 1.98156 0.00003 0.00000 -0.00014 -0.00014 1.98141 A18 1.85471 0.00002 0.00000 0.00009 0.00009 1.85480 A19 1.92082 0.00000 0.00000 -0.00080 -0.00080 1.92002 A20 1.90449 -0.00002 0.00000 0.00101 0.00101 1.90550 A21 2.35934 0.00005 0.00000 0.00178 0.00178 2.36111 A22 4.06320 -0.00006 0.00000 -0.00161 -0.00161 4.06159 A23 1.54364 0.00007 0.00000 0.00171 0.00171 1.54536 A24 1.90500 0.00001 0.00000 0.00042 0.00042 1.90542 A25 1.92001 0.00003 0.00000 -0.00006 -0.00006 1.91995 A26 1.98145 -0.00004 0.00000 -0.00022 -0.00022 1.98123 A27 1.85488 -0.00002 0.00000 0.00034 0.00034 1.85522 A28 1.87281 0.00003 0.00000 0.00042 0.00042 1.87323 A29 1.92471 -0.00002 0.00000 -0.00083 -0.00083 1.92388 A30 2.08899 0.00001 0.00000 0.00070 0.00070 2.08969 A31 2.10263 -0.00001 0.00000 -0.00042 -0.00042 2.10221 A32 1.62043 -0.00006 0.00000 -0.00208 -0.00208 1.61835 A33 2.02156 0.00000 0.00000 0.00072 0.00072 2.02227 A34 1.74099 0.00004 0.00000 0.00005 0.00005 1.74103 A35 1.70358 0.00000 0.00000 -0.00048 -0.00048 1.70310 A36 1.56479 0.00003 0.00000 -0.00047 -0.00047 1.56432 A37 1.87544 -0.00002 0.00000 -0.00008 -0.00008 1.87536 A38 1.74002 -0.00003 0.00000 -0.00156 -0.00156 1.73846 A39 2.19848 0.00000 0.00000 0.00024 0.00024 2.19871 A40 2.10042 0.00004 0.00000 0.00092 0.00092 2.10134 A41 1.86733 -0.00003 0.00000 -0.00008 -0.00008 1.86724 A42 1.87515 0.00000 0.00000 -0.00020 -0.00021 1.87494 A43 1.56398 0.00000 0.00000 -0.00001 -0.00001 1.56397 A44 1.73706 -0.00003 0.00000 0.00197 0.00197 1.73903 A45 2.31470 0.00000 0.00000 0.00061 0.00061 2.31531 A46 1.56297 -0.00003 0.00000 0.00248 0.00248 1.56544 A47 2.19804 0.00002 0.00000 0.00038 0.00038 2.19842 A48 1.86712 0.00004 0.00000 0.00028 0.00028 1.86740 A49 2.10317 -0.00005 0.00000 -0.00154 -0.00154 2.10163 A50 2.35381 -0.00003 0.00000 -0.00006 -0.00006 2.35375 A51 1.90343 0.00001 0.00000 -0.00024 -0.00024 1.90319 A52 2.02594 0.00001 0.00000 0.00030 0.00030 2.02624 A53 1.06771 -0.00003 0.00000 -0.00261 -0.00261 1.06510 A54 1.88316 0.00006 0.00000 0.00040 0.00040 1.88356 A55 1.39820 -0.00006 0.00000 -0.00099 -0.00099 1.39721 A56 2.21606 -0.00002 0.00000 -0.00090 -0.00090 2.21515 A57 1.90355 -0.00008 0.00000 -0.00030 -0.00031 1.90325 A58 2.35293 0.00009 0.00000 0.00033 0.00033 2.35326 A59 2.02670 -0.00001 0.00000 -0.00002 -0.00002 2.02668 D1 0.00038 0.00001 0.00000 -0.00081 -0.00081 -0.00043 D2 2.97409 0.00001 0.00000 -0.00118 -0.00118 2.97291 D3 -2.97167 -0.00002 0.00000 -0.00152 -0.00152 -2.97319 D4 0.00205 -0.00002 0.00000 -0.00190 -0.00190 0.00015 D5 2.71200 -0.00001 0.00000 0.00073 0.00073 2.71273 D6 -0.02010 -0.00004 0.00000 -0.00222 -0.00222 -0.02232 D7 -1.77496 0.00001 0.00000 -0.00033 -0.00033 -1.77529 D8 -0.59982 0.00002 0.00000 0.00148 0.00148 -0.59834 D9 2.95128 -0.00001 0.00000 -0.00148 -0.00148 2.94980 D10 1.19641 0.00003 0.00000 0.00042 0.00042 1.19683 D11 -2.95161 0.00000 0.00000 0.00077 0.00078 -2.95083 D12 0.59802 0.00001 0.00000 0.00118 0.00118 0.59921 D13 -1.19596 -0.00004 0.00000 -0.00016 -0.00016 -1.19611 D14 0.02143 0.00001 0.00000 0.00042 0.00043 0.02185 D15 -2.71212 0.00001 0.00000 0.00083 0.00083 -2.71129 D16 1.77708 -0.00003 0.00000 -0.00051 -0.00051 1.77657 D17 1.70513 -0.00002 0.00000 0.00104 0.00104 1.70617 D18 1.33321 -0.00001 0.00000 0.00163 0.00164 1.33485 D19 -1.82945 -0.00001 0.00000 0.00067 0.00068 -1.82877 D20 -2.20137 0.00000 0.00000 0.00127 0.00127 -2.20010 D21 -2.73921 -0.00003 0.00000 0.00139 0.00138 -2.73783 D22 1.53118 -0.00003 0.00000 0.00131 0.00131 1.53248 D23 -0.57466 -0.00002 0.00000 -0.00007 -0.00007 -0.57473 D24 0.79168 0.00000 0.00000 0.00221 0.00221 0.79389 D25 -1.22112 0.00000 0.00000 0.00213 0.00213 -1.21899 D26 2.95624 0.00001 0.00000 0.00075 0.00075 2.95699 D27 -1.01647 0.00002 0.00000 0.00391 0.00391 -1.01256 D28 -3.02927 0.00002 0.00000 0.00383 0.00383 -3.02544 D29 1.14809 0.00003 0.00000 0.00245 0.00245 1.15053 D30 1.03754 0.00005 0.00000 -0.00236 -0.00235 1.03518 D31 -1.19319 0.00004 0.00000 -0.00271 -0.00271 -1.19590 D32 2.97989 0.00009 0.00000 -0.00132 -0.00132 2.97857 D33 -3.12823 -0.00002 0.00000 -0.00358 -0.00358 -3.13181 D34 0.92423 -0.00004 0.00000 -0.00393 -0.00393 0.92030 D35 -1.18587 0.00001 0.00000 -0.00254 -0.00254 -1.18842 D36 -1.06921 -0.00002 0.00000 -0.00341 -0.00341 -1.07262 D37 2.98325 -0.00004 0.00000 -0.00376 -0.00376 2.97948 D38 0.87314 0.00001 0.00000 -0.00238 -0.00238 0.87076 D39 0.01733 -0.00003 0.00000 -0.00463 -0.00463 0.01270 D40 1.98837 0.00000 0.00000 -0.00154 -0.00153 1.98684 D41 1.43736 0.00003 0.00000 -0.00144 -0.00144 1.43592 D42 -2.82166 0.00002 0.00000 -0.00123 -0.00123 -2.82290 D43 -0.76187 0.00000 0.00000 -0.00040 -0.00040 -0.76228 D44 2.09082 0.00000 0.00000 0.00021 0.00022 2.09104 D45 -2.16353 0.00000 0.00000 0.00083 0.00083 -2.16270 D46 0.00265 -0.00002 0.00000 -0.00047 -0.00047 0.00218 D47 -2.02585 -0.00001 0.00000 -0.00102 -0.00102 -2.02686 D48 0.00298 0.00000 0.00000 -0.00040 -0.00040 0.00258 D49 2.16916 -0.00003 0.00000 -0.00170 -0.00170 2.16746 D50 0.00295 0.00000 0.00000 -0.00077 -0.00077 0.00217 D51 2.03177 0.00001 0.00000 -0.00015 -0.00015 2.03162 D52 -2.08523 -0.00002 0.00000 -0.00145 -0.00146 -2.08669 D53 -0.54216 0.00001 0.00000 -0.00324 -0.00324 -0.54540 D54 1.89422 -0.00006 0.00000 -0.00613 -0.00613 1.88809 D55 -2.52733 -0.00002 0.00000 -0.00311 -0.00311 -2.53044 D56 -0.70970 -0.00002 0.00000 -0.00159 -0.00159 -0.71129 D57 1.73095 0.00005 0.00000 -0.00264 -0.00264 1.72831 D58 0.57149 -0.00001 0.00000 -0.00022 -0.00023 0.57126 D59 -2.96124 0.00002 0.00000 0.00234 0.00234 -2.95890 D60 -1.15588 0.00004 0.00000 0.00202 0.00202 -1.15386 D61 -1.53493 -0.00002 0.00000 -0.00091 -0.00091 -1.53583 D62 1.21553 0.00001 0.00000 0.00166 0.00166 1.21719 D63 3.02089 0.00003 0.00000 0.00134 0.00134 3.02223 D64 2.73511 -0.00001 0.00000 -0.00111 -0.00111 2.73400 D65 -0.79762 0.00002 0.00000 0.00145 0.00145 -0.79617 D66 1.00774 0.00004 0.00000 0.00113 0.00113 1.00888 D67 1.19767 -0.00003 0.00000 -0.00314 -0.00314 1.19453 D68 -1.03391 -0.00004 0.00000 -0.00319 -0.00319 -1.03710 D69 -2.97777 0.00001 0.00000 -0.00244 -0.00244 -2.98021 D70 -2.97753 -0.00002 0.00000 -0.00289 -0.00289 -2.98042 D71 1.07408 -0.00003 0.00000 -0.00294 -0.00294 1.07114 D72 -0.86978 0.00002 0.00000 -0.00219 -0.00219 -0.87197 D73 -0.91867 -0.00001 0.00000 -0.00226 -0.00226 -0.92092 D74 3.13294 -0.00002 0.00000 -0.00231 -0.00231 3.13063 D75 1.18908 0.00003 0.00000 -0.00156 -0.00156 1.18752 D76 -0.00202 0.00004 0.00000 0.00322 0.00322 0.00120 D77 1.78944 0.00004 0.00000 0.00322 0.00322 1.79266 D78 -1.85378 0.00005 0.00000 0.00098 0.00098 -1.85281 D79 -1.79501 0.00001 0.00000 0.00380 0.00380 -1.79121 D80 -1.80274 0.00002 0.00000 0.00585 0.00586 -1.79688 D81 -0.00355 0.00002 0.00000 0.00380 0.00380 0.00025 D82 2.63642 0.00003 0.00000 0.00156 0.00156 2.63797 D83 1.85327 -0.00001 0.00000 0.00139 0.00139 1.85466 D84 1.84554 0.00000 0.00000 0.00345 0.00345 1.84899 D85 -2.63845 -0.00001 0.00000 0.00139 0.00139 -2.63706 D86 0.00151 0.00000 0.00000 -0.00085 -0.00085 0.00066 D87 1.93808 -0.00003 0.00000 0.00151 0.00150 1.93958 D88 -1.20828 0.00000 0.00000 0.00314 0.00313 -1.20515 D89 2.78423 0.00000 0.00000 -0.00054 -0.00054 2.78369 D90 -2.68122 0.00000 0.00000 0.00021 0.00021 -2.68101 D91 0.45561 0.00003 0.00000 0.00184 0.00184 0.45745 D92 -0.82989 0.00001 0.00000 0.00149 0.00149 -0.82840 D93 -0.01215 0.00001 0.00000 0.00224 0.00224 -0.00991 D94 3.12467 0.00005 0.00000 0.00387 0.00387 3.12854 D95 1.20467 0.00000 0.00000 -0.00107 -0.00107 1.20361 D96 -1.93908 -0.00001 0.00000 -0.00144 -0.00144 -1.94052 D97 0.79920 0.00000 0.00000 -0.00223 -0.00223 0.79698 D98 -2.34455 -0.00002 0.00000 -0.00260 -0.00260 -2.34715 D99 -3.12983 0.00000 0.00000 -0.00043 -0.00043 -3.13026 D100 0.00960 -0.00001 0.00000 -0.00080 -0.00080 0.00880 D101 -0.45709 0.00003 0.00000 -0.00190 -0.00190 -0.45899 D102 2.68235 0.00002 0.00000 -0.00228 -0.00227 2.68007 D103 1.60367 -0.00001 0.00000 -0.00043 -0.00043 1.60324 D104 -0.01720 0.00002 0.00000 0.00220 0.00220 -0.01500 D105 -1.53963 -0.00002 0.00000 -0.00072 -0.00072 -1.54035 D106 3.12269 0.00001 0.00000 0.00191 0.00191 3.12459 D107 0.01815 -0.00002 0.00000 -0.00273 -0.00273 0.01541 D108 -3.11968 -0.00005 0.00000 -0.00402 -0.00402 -3.12370 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000051 0.000300 YES Maximum Displacement 0.006756 0.001800 NO RMS Displacement 0.001583 0.001200 NO Predicted change in Energy=-3.250984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048615 1.572380 1.161508 2 6 0 0.821079 0.946356 1.407697 3 6 0 0.666684 -0.203251 2.185836 4 1 0 -0.325912 -0.492720 2.559804 5 6 0 1.752519 -1.070395 2.299552 6 1 0 1.625844 -2.069034 2.748731 7 6 0 3.137118 -0.520979 2.318648 8 1 0 3.871935 -1.307328 1.994892 9 1 0 3.386587 -0.277767 3.389565 10 6 0 3.305846 0.730699 1.469330 11 1 0 3.639527 1.581717 2.127042 12 1 0 4.124325 0.575779 0.714437 13 6 0 2.052257 1.160854 0.789017 14 1 0 2.164758 1.949686 0.027385 15 1 0 0.976540 0.037292 -1.069057 16 6 0 1.778353 -0.510245 -0.567923 17 6 0 1.623651 -1.671384 0.217049 18 1 0 0.680945 -2.180817 0.430178 19 6 0 2.889311 -2.445734 0.102392 20 8 0 3.293796 -3.505785 0.552237 21 8 0 3.784112 -1.743913 -0.730822 22 6 0 3.139258 -0.568936 -1.167526 23 8 0 3.779471 0.147255 -1.920413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099492 0.000000 3 C 2.171121 1.396758 0.000000 4 H 2.509336 2.171147 1.099496 0.000000 5 C 3.394626 2.393798 1.394241 2.172859 0.000000 6 H 4.310799 3.396850 2.172092 2.515912 1.102310 7 C 3.983719 2.889107 2.494321 3.471532 1.489745 8 H 4.935378 3.838178 3.395450 4.313309 2.154270 9 H 4.493094 3.465272 2.975297 3.810165 2.118151 10 C 3.472115 2.494869 2.889778 3.984414 2.519133 11 H 3.812445 2.977380 3.468049 4.496141 3.259487 12 H 4.313527 3.395493 3.837602 4.934742 3.293622 13 C 2.172962 1.394480 2.394097 3.394950 2.711095 14 H 2.515474 2.171959 3.396803 4.310676 3.801786 15 H 2.895316 2.642891 3.278444 3.891777 3.629964 16 C 3.265894 2.634603 2.985505 3.769736 2.921788 17 C 3.769679 2.985687 2.635778 3.267805 2.171317 18 H 3.892761 3.279389 2.644486 2.898058 2.424019 19 C 5.089044 4.181827 3.782795 4.493417 2.830436 20 O 6.109883 5.164077 4.525162 5.119685 3.370425 21 O 5.410037 4.537662 4.538600 5.411654 3.710009 22 C 4.491343 3.781777 4.182389 5.089813 3.767643 23 O 5.116977 4.524043 5.164647 6.110326 4.837284 6 7 8 9 10 6 H 0.000000 7 C 2.205764 0.000000 8 H 2.488653 1.123886 0.000000 9 H 2.592203 1.126165 1.800186 0.000000 10 C 3.506818 1.522008 2.179502 2.170443 0.000000 11 H 4.215376 2.170358 2.901389 2.261774 1.126126 12 H 4.168428 2.179667 2.291148 2.903292 1.124177 13 C 3.801905 2.518980 3.295040 3.257747 1.489746 14 H 4.883263 3.507072 4.170573 4.214103 2.206177 15 H 4.408368 4.056638 4.424828 5.078080 3.514240 16 C 3.667870 3.190400 3.403887 4.278103 2.832592 17 C 2.562722 2.833856 2.889299 3.887797 3.188729 18 H 2.506196 3.514850 3.659745 4.438476 4.055474 19 C 2.956579 2.945825 2.417245 3.968988 3.483066 20 O 3.109807 3.471862 2.692343 4.298736 4.334628 21 O 4.107446 3.348647 2.761854 4.391492 3.345612 22 C 4.458450 3.486504 3.329103 4.573076 2.944455 23 O 5.599192 4.339216 4.177795 5.341429 3.472044 11 12 13 14 15 11 H 0.000000 12 H 1.800664 0.000000 13 C 2.118222 2.154377 0.000000 14 H 2.592085 2.489893 1.102268 0.000000 15 H 4.437544 3.657782 2.423220 2.504256 0.000000 16 C 3.886271 2.885737 2.169995 2.560266 1.092628 17 C 4.277207 3.398604 2.921032 3.666186 2.234367 18 H 5.078309 4.420010 3.629880 4.407380 2.693527 19 C 4.569725 3.321054 3.765580 4.455370 3.346103 20 O 5.336873 4.168363 4.834770 5.595745 4.533394 21 O 4.387266 2.754177 3.707682 4.103640 3.342088 22 C 3.966075 2.412988 2.828746 2.953120 2.248234 23 O 4.296412 2.691652 3.369223 3.106441 2.931437 16 17 18 19 20 16 C 0.000000 17 C 1.410092 0.000000 18 H 2.234126 1.092538 0.000000 19 C 2.330165 1.488173 2.248223 0.000000 20 O 3.539009 2.503349 2.932137 1.220523 0.000000 21 O 2.360411 2.360362 3.341923 1.409775 2.234019 22 C 1.488298 2.330129 3.345761 2.279810 3.406838 23 O 2.503200 3.538891 4.532776 3.407009 4.437857 21 22 23 21 O 0.000000 22 C 1.409651 0.000000 23 O 2.234203 1.220509 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.912972 1.259612 -1.389948 2 6 0 -2.305855 0.701542 -0.662728 3 6 0 -2.308031 -0.695214 -0.664368 4 1 0 -2.917183 -1.249719 -1.392618 5 6 0 -1.373462 -1.354638 0.132909 6 1 0 -1.217521 -2.440936 0.029339 7 6 0 -0.967691 -0.762189 1.438164 8 1 0 0.041975 -1.149738 1.743944 9 1 0 -1.695539 -1.130826 2.214432 10 6 0 -0.963583 0.759813 1.439481 11 1 0 -1.687740 1.130932 2.217958 12 1 0 0.049234 1.141398 1.743401 13 6 0 -1.369023 1.356451 0.136030 14 1 0 -1.209529 2.442319 0.033814 15 1 0 -0.065529 1.348298 -1.906721 16 6 0 0.292396 0.705586 -1.098855 17 6 0 0.291495 -0.704505 -1.099918 18 1 0 -0.067092 -1.345228 -1.908948 19 6 0 1.424270 -1.140832 -0.239047 20 8 0 1.883701 -2.220322 0.097553 21 8 0 2.078224 -0.001717 0.273035 22 6 0 1.426444 1.138977 -0.237962 23 8 0 1.888092 2.217532 0.098552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201041 0.8806951 0.6752601 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 470.5458375314 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 -0.000092 -0.000674 Ang= -0.08 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) = -0.504189789793E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 1 0.000010052 0.000016177 0.000020246 2 6 0.000159935 0.000055665 -0.000086885 3 6 -0.000024709 -0.000014741 -0.000013020 4 1 0.000000858 0.000000704 -0.000005990 5 6 0.000057268 -0.000031050 0.000131780 6 1 -0.000019364 -0.000005522 -0.000114886 7 6 -0.000004417 0.000002510 0.000006467 8 1 0.000057628 -0.000084441 -0.000028074 9 1 -0.000021419 0.000031072 0.000000289 10 6 0.000005462 0.000025698 -0.000046426 11 1 0.000003545 -0.000005010 0.000008545 12 1 -0.000023116 0.000070594 0.000087780 13 6 -0.000177587 0.000009542 0.000062904 14 1 0.000038524 -0.000016282 -0.000005667 15 1 0.000017184 -0.000011846 0.000012305 16 6 0.000004739 -0.000095362 -0.000085260 17 6 -0.000020509 0.000022524 -0.000025854 18 1 -0.000005049 -0.000014867 0.000063161 19 6 0.000037024 0.000108280 -0.000026677 20 8 -0.000010589 0.000001037 -0.000027225 21 8 -0.000041794 0.000038640 0.000037592 22 6 -0.000094891 -0.000087569 0.000053385 23 8 0.000051224 -0.000015752 -0.000018490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177587 RMS 0.000054425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149995 RMS 0.000022853 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 12 13 14 15 16 17 18 19 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03909 0.00089 0.00241 0.00591 0.00732 Eigenvalues --- 0.00988 0.01090 0.01148 0.01380 0.01509 Eigenvalues --- 0.01634 0.01710 0.01864 0.02281 0.02306 Eigenvalues --- 0.02440 0.02639 0.02844 0.03013 0.03185 Eigenvalues --- 0.03343 0.03405 0.03767 0.03971 0.04134 Eigenvalues --- 0.04233 0.04360 0.05150 0.06442 0.07148 Eigenvalues --- 0.08020 0.08336 0.08587 0.10586 0.10784 Eigenvalues --- 0.11025 0.11800 0.14077 0.14665 0.19309 Eigenvalues --- 0.22628 0.25532 0.27898 0.29005 0.30696 Eigenvalues --- 0.31042 0.31895 0.32622 0.32910 0.34173 Eigenvalues --- 0.34431 0.35297 0.36119 0.36560 0.37781 Eigenvalues --- 0.40614 0.42526 0.46531 0.48638 0.50158 Eigenvalues --- 0.63550 1.16700 1.180871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 R9 D101 D85 1 0.55013 0.38711 0.23596 0.17038 -0.16565 D102 D5 D58 D8 D61 1 0.15240 0.15040 -0.14486 0.14383 -0.13403 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00272 0.00076 0.00005 -0.03909 2 R2 -0.02877 0.09459 0.00000 0.00089 3 R3 0.05048 -0.09861 -0.00002 0.00241 4 R4 -0.00273 0.00066 -0.00002 0.00591 5 R5 0.05284 -0.09439 0.00000 0.00732 6 R6 0.01301 -0.01119 0.00002 0.00988 7 R7 0.01909 -0.01537 0.00001 0.01090 8 R8 -0.26689 0.38711 0.00003 0.01148 9 R9 -0.07297 0.23596 0.00002 0.01380 10 R10 0.07612 0.05301 0.00001 0.01509 11 R11 0.01003 0.00148 0.00002 0.01634 12 R12 -0.00296 0.00260 0.00002 0.01710 13 R13 0.00848 0.00311 0.00000 0.01864 14 R14 0.25166 0.02640 -0.00002 0.02281 15 R15 0.21536 0.00340 0.00000 0.02306 16 R16 -0.00267 0.00059 -0.00001 0.02440 17 R17 -0.00245 -0.00157 0.00000 0.02639 18 R18 0.03213 -0.01098 0.00001 0.02844 19 R19 0.00694 -0.00248 0.00000 0.03013 20 R20 -0.41895 0.55013 0.00000 0.03185 21 R21 0.01225 -0.00554 0.00000 0.03343 22 R22 0.05846 -0.12321 -0.00001 0.03405 23 R23 0.00185 0.02450 -0.00001 0.03767 24 R24 0.01105 -0.00622 -0.00001 0.03971 25 R25 0.00810 0.00966 -0.00003 0.04134 26 R26 0.00016 -0.00344 -0.00002 0.04233 27 R27 -0.00330 0.00376 -0.00003 0.04360 28 R28 -0.00051 0.00527 0.00001 0.05150 29 R29 0.00015 -0.00531 -0.00005 0.06442 30 A1 0.02424 -0.03605 -0.00004 0.07148 31 A2 -0.00684 0.01764 0.00007 0.08020 32 A3 -0.01272 0.01796 0.00001 0.08336 33 A4 0.02278 -0.03799 0.00004 0.08587 34 A5 -0.01038 0.01442 0.00003 0.10586 35 A6 -0.00743 0.02049 -0.00002 0.10784 36 A7 -0.00745 0.01507 -0.00001 0.11025 37 A8 -0.03841 0.02812 -0.00004 0.11800 38 A9 0.02196 -0.01446 0.00000 0.14077 39 A10 -0.01317 0.00350 0.00000 0.14665 40 A11 0.09226 -0.06182 -0.00005 0.19309 41 A12 0.03589 -0.04212 -0.00004 0.22628 42 A13 -0.09646 0.08340 0.00005 0.25532 43 A14 -0.08414 0.05718 0.00008 0.27898 44 A15 -0.00404 0.00587 0.00002 0.29005 45 A16 -0.00501 -0.00548 0.00005 0.30696 46 A17 -0.01808 0.01841 -0.00002 0.31042 47 A18 -0.00221 -0.01272 -0.00001 0.31895 48 A19 0.01094 0.00591 -0.00009 0.32622 49 A20 0.01933 -0.01470 0.00003 0.32910 50 A21 -0.01969 0.00331 0.00005 0.34173 51 A22 0.08490 -0.06248 -0.00003 0.34431 52 A23 -0.05252 0.04056 0.00000 0.35297 53 A24 0.00459 -0.00898 -0.00007 0.36119 54 A25 -0.00176 0.00443 0.00001 0.36560 55 A26 -0.00618 0.01499 0.00013 0.37781 56 A27 0.00649 0.00474 -0.00004 0.40614 57 A28 -0.00019 -0.01284 -0.00003 0.42526 58 A29 -0.00194 -0.00351 -0.00013 0.46531 59 A30 -0.05165 0.03983 -0.00001 0.48638 60 A31 -0.01621 0.00937 -0.00008 0.50158 61 A32 0.06393 -0.06534 -0.00006 0.63550 62 A33 0.00919 0.01090 0.00003 1.16700 63 A34 0.08440 -0.08898 -0.00002 1.18087 64 A35 -0.00050 0.00186 0.000001000.00000 65 A36 0.10398 -0.05705 0.000001000.00000 66 A37 -0.01381 0.00745 0.000001000.00000 67 A38 0.06201 -0.04427 0.000001000.00000 68 A39 -0.04726 0.03180 0.000001000.00000 69 A40 -0.02697 0.00717 0.000001000.00000 70 A41 -0.00556 0.00912 0.000001000.00000 71 A42 0.04274 -0.02757 0.000001000.00000 72 A43 0.07062 -0.09681 0.000001000.00000 73 A44 0.04179 -0.03199 0.000001000.00000 74 A45 0.04695 -0.04913 0.000001000.00000 75 A46 0.02985 -0.02348 0.000001000.00000 76 A47 -0.05201 0.03911 0.000001000.00000 77 A48 -0.00843 0.02881 0.000001000.00000 78 A49 -0.01978 0.01378 0.000001000.00000 79 A50 -0.00107 0.00691 0.000001000.00000 80 A51 -0.00160 -0.01549 0.000001000.00000 81 A52 0.00267 0.00854 0.000001000.00000 82 A53 -0.03757 0.01392 0.000001000.00000 83 A54 0.01711 -0.01181 0.000001000.00000 84 A55 -0.03517 0.00758 0.000001000.00000 85 A56 0.02549 -0.02535 0.000001000.00000 86 A57 -0.00138 -0.01032 0.000001000.00000 87 A58 -0.00204 0.01227 0.000001000.00000 88 A59 0.00342 -0.00195 0.000001000.00000 89 D1 -0.00660 0.00162 0.000001000.00000 90 D2 0.02563 -0.01675 0.000001000.00000 91 D3 -0.03684 0.00277 0.000001000.00000 92 D4 -0.00461 -0.01560 0.000001000.00000 93 D5 -0.15977 0.15040 0.000001000.00000 94 D6 0.00313 -0.02113 0.000001000.00000 95 D7 -0.03252 0.01485 0.000001000.00000 96 D8 -0.12629 0.14383 0.000001000.00000 97 D9 0.03661 -0.02770 0.000001000.00000 98 D10 0.00096 0.00828 0.000001000.00000 99 D11 -0.04069 0.02482 0.000001000.00000 100 D12 0.12754 -0.10663 0.000001000.00000 101 D13 0.07952 -0.05398 0.000001000.00000 102 D14 -0.00530 0.00050 0.000001000.00000 103 D15 0.16293 -0.13096 0.000001000.00000 104 D16 0.11491 -0.07830 0.000001000.00000 105 D17 0.08080 -0.05167 0.000001000.00000 106 D18 0.07030 -0.03890 0.000001000.00000 107 D19 -0.08696 0.08034 0.000001000.00000 108 D20 -0.09746 0.09310 0.000001000.00000 109 D21 -0.10180 0.06785 0.000001000.00000 110 D22 -0.09429 0.08294 0.000001000.00000 111 D23 -0.10386 0.09374 0.000001000.00000 112 D24 0.05722 -0.06000 0.000001000.00000 113 D25 0.06473 -0.04491 0.000001000.00000 114 D26 0.05517 -0.03411 0.000001000.00000 115 D27 -0.06428 0.03272 0.000001000.00000 116 D28 -0.05677 0.04781 0.000001000.00000 117 D29 -0.06633 0.05861 0.000001000.00000 118 D30 -0.01235 -0.00708 0.000001000.00000 119 D31 0.00578 -0.00465 0.000001000.00000 120 D32 0.00834 0.00305 0.000001000.00000 121 D33 -0.00316 -0.00293 0.000001000.00000 122 D34 0.01497 -0.00049 0.000001000.00000 123 D35 0.01753 0.00721 0.000001000.00000 124 D36 0.01640 -0.02600 0.000001000.00000 125 D37 0.03453 -0.02357 0.000001000.00000 126 D38 0.03709 -0.01586 0.000001000.00000 127 D39 -0.00372 -0.00426 0.000001000.00000 128 D40 0.03238 -0.00602 0.000001000.00000 129 D41 -0.02721 0.02445 0.000001000.00000 130 D42 -0.03638 0.01391 0.000001000.00000 131 D43 -0.00896 -0.00765 0.000001000.00000 132 D44 -0.02499 0.01533 0.000001000.00000 133 D45 -0.01551 0.01838 0.000001000.00000 134 D46 -0.02394 0.02817 0.000001000.00000 135 D47 -0.03513 0.04111 0.000001000.00000 136 D48 -0.02565 0.04416 0.000001000.00000 137 D49 -0.03409 0.05396 0.000001000.00000 138 D50 -0.02043 0.02063 0.000001000.00000 139 D51 -0.01095 0.02368 0.000001000.00000 140 D52 -0.01939 0.03348 0.000001000.00000 141 D53 -0.01455 0.00283 0.000001000.00000 142 D54 -0.04151 0.00228 0.000001000.00000 143 D55 -0.01265 -0.00308 0.000001000.00000 144 D56 0.07622 -0.07117 0.000001000.00000 145 D57 0.05547 -0.06244 0.000001000.00000 146 D58 0.13729 -0.14486 0.000001000.00000 147 D59 -0.02333 0.01834 0.000001000.00000 148 D60 0.02431 -0.02434 0.000001000.00000 149 D61 0.13550 -0.13403 0.000001000.00000 150 D62 -0.02512 0.02917 0.000001000.00000 151 D63 0.02252 -0.01351 0.000001000.00000 152 D64 0.12892 -0.13069 0.000001000.00000 153 D65 -0.03169 0.03250 0.000001000.00000 154 D66 0.01595 -0.01017 0.000001000.00000 155 D67 -0.00958 0.00500 0.000001000.00000 156 D68 0.00358 -0.00850 0.000001000.00000 157 D69 -0.01117 -0.00286 0.000001000.00000 158 D70 -0.03469 0.01693 0.000001000.00000 159 D71 -0.02153 0.00343 0.000001000.00000 160 D72 -0.03628 0.00907 0.000001000.00000 161 D73 -0.00480 0.00725 0.000001000.00000 162 D74 0.00836 -0.00625 0.000001000.00000 163 D75 -0.00639 -0.00060 0.000001000.00000 164 D76 0.00151 0.00929 0.000001000.00000 165 D77 0.10482 -0.12267 0.000001000.00000 166 D78 -0.05952 0.04461 0.000001000.00000 167 D79 -0.10234 0.06352 0.000001000.00000 168 D80 -0.10080 0.06573 0.000001000.00000 169 D81 0.00097 -0.06845 0.000001000.00000 170 D82 -0.16337 0.09883 0.000001000.00000 171 D83 0.06333 -0.03369 0.000001000.00000 172 D84 0.06487 -0.03147 0.000001000.00000 173 D85 0.16664 -0.16565 0.000001000.00000 174 D86 0.00230 0.00163 0.000001000.00000 175 D87 0.01084 0.00273 0.000001000.00000 176 D88 0.01051 0.00318 0.000001000.00000 177 D89 0.16119 -0.11157 0.000001000.00000 178 D90 0.16508 -0.08979 0.000001000.00000 179 D91 0.16476 -0.08935 0.000001000.00000 180 D92 -0.00089 -0.01238 0.000001000.00000 181 D93 0.00300 0.00939 0.000001000.00000 182 D94 0.00268 0.00984 0.000001000.00000 183 D95 -0.06292 0.03977 0.000001000.00000 184 D96 -0.06742 0.02179 0.000001000.00000 185 D97 -0.06366 0.06068 0.000001000.00000 186 D98 -0.06816 0.04270 0.000001000.00000 187 D99 -0.00238 0.00583 0.000001000.00000 188 D100 -0.00688 -0.01215 0.000001000.00000 189 D101 -0.16719 0.17038 0.000001000.00000 190 D102 -0.17169 0.15240 0.000001000.00000 191 D103 -0.01904 0.01586 0.000001000.00000 192 D104 0.00855 0.01824 0.000001000.00000 193 D105 -0.02260 0.00168 0.000001000.00000 194 D106 0.00499 0.00406 0.000001000.00000 195 D107 -0.00710 -0.01719 0.000001000.00000 196 D108 -0.00683 -0.01757 0.000001000.00000 RFO step: Lambda0=6.550950142D-08 Lambda=-9.04205447D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062427 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 0.00000 0.00000 0.00001 0.00001 2.07775 R2 2.63949 0.00005 0.00000 0.00005 0.00005 2.63954 R3 2.63519 -0.00015 0.00000 -0.00033 -0.00033 2.63486 R4 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07773 R5 2.63473 0.00002 0.00000 0.00018 0.00018 2.63492 R6 2.08306 -0.00002 0.00000 -0.00006 -0.00006 2.08301 R7 2.81521 -0.00001 0.00000 0.00008 0.00008 2.81529 R8 4.10319 0.00001 0.00000 -0.00114 -0.00114 4.10206 R9 4.84284 -0.00002 0.00000 -0.00225 -0.00225 4.84059 R10 4.73602 -0.00004 0.00000 -0.00289 -0.00289 4.73313 R11 2.12384 0.00008 0.00000 0.00018 0.00018 2.12401 R12 2.12814 0.00000 0.00000 -0.00001 -0.00001 2.12813 R13 2.87618 0.00002 0.00000 0.00004 0.00004 2.87622 R14 5.21915 0.00000 0.00000 -0.00403 -0.00403 5.21512 R15 6.29109 0.00001 0.00000 -0.00369 -0.00369 6.28740 R16 2.12807 0.00000 0.00000 0.00003 0.00003 2.12810 R17 2.12439 -0.00009 0.00000 -0.00009 -0.00009 2.12430 R18 2.81521 0.00000 0.00000 0.00008 0.00008 2.81530 R19 2.08298 0.00000 0.00000 0.00000 0.00000 2.08299 R20 4.10070 0.00009 0.00000 0.00029 0.00029 4.10099 R21 2.06477 -0.00002 0.00000 -0.00007 -0.00007 2.06470 R22 2.66469 -0.00004 0.00000 -0.00003 -0.00003 2.66466 R23 2.81247 -0.00004 0.00000 -0.00048 -0.00048 2.81199 R24 2.06460 0.00002 0.00000 0.00011 0.00011 2.06471 R25 2.81224 -0.00003 0.00000 0.00002 0.00002 2.81226 R26 2.30645 -0.00001 0.00000 0.00000 0.00000 2.30646 R27 2.66409 -0.00008 0.00000 -0.00021 -0.00021 2.66388 R28 2.66386 -0.00008 0.00000 -0.00012 -0.00012 2.66373 R29 2.30643 0.00003 0.00000 0.00004 0.00004 2.30646 A1 2.10126 -0.00001 0.00000 -0.00003 -0.00003 2.10123 A2 2.10766 -0.00002 0.00000 0.00008 0.00008 2.10774 A3 2.06163 0.00003 0.00000 -0.00004 -0.00004 2.06159 A4 2.10130 0.00000 0.00000 -0.00007 -0.00007 2.10123 A5 2.06150 -0.00001 0.00000 0.00006 0.00006 2.06156 A6 2.10784 0.00001 0.00000 -0.00001 -0.00001 2.10782 A7 2.10272 0.00002 0.00000 -0.00011 -0.00011 2.10261 A8 2.08921 -0.00002 0.00000 -0.00013 -0.00013 2.08909 A9 1.61851 -0.00002 0.00000 0.00049 0.00049 1.61900 A10 2.02161 0.00001 0.00000 0.00034 0.00034 2.02195 A11 1.70444 -0.00001 0.00000 -0.00068 -0.00068 1.70376 A12 1.74115 0.00001 0.00000 -0.00010 -0.00010 1.74105 A13 0.99676 0.00001 0.00000 0.00043 0.00043 0.99719 A14 1.27318 0.00002 0.00000 0.00080 0.00080 1.27398 A15 1.92404 -0.00002 0.00000 0.00021 0.00021 1.92425 A16 1.87310 0.00000 0.00000 -0.00018 -0.00018 1.87292 A17 1.98141 0.00000 0.00000 -0.00008 -0.00008 1.98134 A18 1.85480 0.00002 0.00000 0.00010 0.00010 1.85490 A19 1.92002 0.00002 0.00000 -0.00010 -0.00010 1.91992 A20 1.90550 -0.00002 0.00000 0.00006 0.00006 1.90556 A21 2.36111 -0.00001 0.00000 0.00130 0.00130 2.36242 A22 4.06159 0.00001 0.00000 -0.00008 -0.00008 4.06150 A23 1.54536 0.00000 0.00000 0.00057 0.00057 1.54593 A24 1.90542 0.00000 0.00000 -0.00009 -0.00009 1.90533 A25 1.91995 0.00000 0.00000 0.00004 0.00004 1.91999 A26 1.98123 0.00000 0.00000 0.00005 0.00005 1.98128 A27 1.85522 -0.00002 0.00000 -0.00005 -0.00005 1.85517 A28 1.87323 0.00001 0.00000 -0.00014 -0.00014 1.87310 A29 1.92388 0.00001 0.00000 0.00017 0.00017 1.92405 A30 2.08969 0.00000 0.00000 -0.00039 -0.00039 2.08929 A31 2.10221 0.00002 0.00000 0.00062 0.00062 2.10282 A32 1.61835 0.00000 0.00000 0.00006 0.00006 1.61841 A33 2.02227 -0.00002 0.00000 -0.00037 -0.00037 2.02190 A34 1.74103 0.00001 0.00000 0.00033 0.00033 1.74137 A35 1.70310 0.00001 0.00000 0.00001 0.00001 1.70311 A36 1.56432 0.00000 0.00000 -0.00019 -0.00019 1.56413 A37 1.87536 -0.00001 0.00000 0.00022 0.00022 1.87558 A38 1.73846 0.00002 0.00000 -0.00073 -0.00073 1.73773 A39 2.19871 0.00001 0.00000 0.00011 0.00011 2.19882 A40 2.10134 0.00001 0.00000 0.00010 0.00010 2.10144 A41 1.86724 -0.00001 0.00000 0.00013 0.00013 1.86737 A42 1.87494 0.00002 0.00000 -0.00014 -0.00014 1.87481 A43 1.56397 -0.00001 0.00000 0.00000 0.00000 1.56397 A44 1.73903 0.00000 0.00000 0.00041 0.00041 1.73943 A45 2.31531 0.00002 0.00000 0.00012 0.00012 2.31543 A46 1.56544 0.00000 0.00000 0.00054 0.00054 1.56598 A47 2.19842 0.00001 0.00000 0.00022 0.00022 2.19863 A48 1.86740 -0.00002 0.00000 -0.00019 -0.00019 1.86721 A49 2.10163 0.00001 0.00000 -0.00015 -0.00015 2.10147 A50 2.35375 0.00000 0.00000 -0.00008 -0.00008 2.35367 A51 1.90319 0.00002 0.00000 0.00004 0.00003 1.90323 A52 2.02624 -0.00001 0.00000 0.00004 0.00004 2.02628 A53 1.06510 0.00000 0.00000 0.00047 0.00047 1.06557 A54 1.88356 -0.00001 0.00000 -0.00003 -0.00003 1.88353 A55 1.39721 0.00002 0.00000 0.00039 0.00039 1.39760 A56 2.21515 -0.00002 0.00000 -0.00047 -0.00047 2.21469 A57 1.90325 0.00002 0.00000 0.00005 0.00005 1.90329 A58 2.35326 0.00002 0.00000 0.00011 0.00011 2.35336 A59 2.02668 -0.00004 0.00000 -0.00015 -0.00015 2.02652 D1 -0.00043 0.00001 0.00000 0.00014 0.00014 -0.00029 D2 2.97291 0.00001 0.00000 0.00001 0.00001 2.97292 D3 -2.97319 0.00000 0.00000 0.00010 0.00010 -2.97310 D4 0.00015 0.00000 0.00000 -0.00004 -0.00004 0.00011 D5 2.71273 -0.00002 0.00000 -0.00084 -0.00084 2.71189 D6 -0.02232 0.00000 0.00000 -0.00034 -0.00034 -0.02266 D7 -1.77529 -0.00001 0.00000 -0.00049 -0.00049 -1.77577 D8 -0.59834 -0.00002 0.00000 -0.00081 -0.00081 -0.59915 D9 2.94980 0.00001 0.00000 -0.00031 -0.00031 2.94949 D10 1.19683 -0.00001 0.00000 -0.00045 -0.00045 1.19637 D11 -2.95083 0.00002 0.00000 0.00049 0.00049 -2.95034 D12 0.59921 0.00000 0.00000 0.00012 0.00012 0.59933 D13 -1.19611 -0.00001 0.00000 -0.00002 -0.00002 -1.19614 D14 0.02185 0.00001 0.00000 0.00035 0.00035 0.02221 D15 -2.71129 0.00000 0.00000 -0.00002 -0.00002 -2.71131 D16 1.77657 -0.00001 0.00000 -0.00016 -0.00016 1.77641 D17 1.70617 -0.00002 0.00000 0.00014 0.00014 1.70631 D18 1.33485 -0.00002 0.00000 0.00021 0.00021 1.33506 D19 -1.82877 -0.00001 0.00000 0.00039 0.00039 -1.82838 D20 -2.20010 -0.00002 0.00000 0.00047 0.00047 -2.19963 D21 -2.73783 0.00001 0.00000 0.00078 0.00078 -2.73705 D22 1.53248 0.00000 0.00000 0.00065 0.00065 1.53314 D23 -0.57473 0.00002 0.00000 0.00075 0.00075 -0.57398 D24 0.79389 -0.00001 0.00000 0.00052 0.00052 0.79441 D25 -1.21899 -0.00002 0.00000 0.00039 0.00039 -1.21859 D26 2.95699 0.00000 0.00000 0.00049 0.00049 2.95748 D27 -1.01256 -0.00001 0.00000 0.00126 0.00126 -1.01130 D28 -3.02544 -0.00002 0.00000 0.00113 0.00113 -3.02430 D29 1.15053 0.00000 0.00000 0.00123 0.00123 1.15176 D30 1.03518 -0.00001 0.00000 -0.00050 -0.00050 1.03469 D31 -1.19590 -0.00002 0.00000 -0.00070 -0.00070 -1.19660 D32 2.97857 -0.00003 0.00000 -0.00058 -0.00058 2.97799 D33 -3.13181 0.00000 0.00000 -0.00061 -0.00061 -3.13242 D34 0.92030 -0.00001 0.00000 -0.00081 -0.00081 0.91949 D35 -1.18842 -0.00001 0.00000 -0.00069 -0.00069 -1.18911 D36 -1.07262 0.00001 0.00000 -0.00047 -0.00046 -1.07309 D37 2.97948 0.00000 0.00000 -0.00066 -0.00066 2.97882 D38 0.87076 0.00000 0.00000 -0.00055 -0.00054 0.87022 D39 0.01270 0.00001 0.00000 -0.00079 -0.00079 0.01191 D40 1.98684 -0.00001 0.00000 -0.00047 -0.00047 1.98637 D41 1.43592 -0.00002 0.00000 -0.00031 -0.00031 1.43561 D42 -2.82290 -0.00002 0.00000 -0.00036 -0.00036 -2.82325 D43 -0.76228 -0.00002 0.00000 -0.00029 -0.00029 -0.76256 D44 2.09104 0.00000 0.00000 -0.00164 -0.00164 2.08940 D45 -2.16270 -0.00002 0.00000 -0.00173 -0.00173 -2.16442 D46 0.00218 -0.00001 0.00000 -0.00144 -0.00144 0.00074 D47 -2.02686 -0.00001 0.00000 -0.00150 -0.00150 -2.02836 D48 0.00258 -0.00003 0.00000 -0.00159 -0.00159 0.00100 D49 2.16746 -0.00003 0.00000 -0.00129 -0.00129 2.16617 D50 0.00217 0.00001 0.00000 -0.00141 -0.00141 0.00077 D51 2.03162 -0.00001 0.00000 -0.00149 -0.00149 2.03013 D52 -2.08669 0.00000 0.00000 -0.00120 -0.00120 -2.08789 D53 -0.54540 0.00001 0.00000 -0.00029 -0.00029 -0.54569 D54 1.88809 0.00000 0.00000 -0.00140 -0.00140 1.88669 D55 -2.53044 0.00001 0.00000 -0.00009 -0.00009 -2.53053 D56 -0.71129 0.00001 0.00000 -0.00039 -0.00039 -0.71168 D57 1.72831 0.00004 0.00000 -0.00015 -0.00015 1.72816 D58 0.57126 0.00003 0.00000 0.00161 0.00161 0.57287 D59 -2.95890 0.00001 0.00000 0.00136 0.00136 -2.95754 D60 -1.15386 0.00002 0.00000 0.00144 0.00144 -1.15242 D61 -1.53583 0.00002 0.00000 0.00179 0.00179 -1.53404 D62 1.21719 0.00000 0.00000 0.00154 0.00154 1.21872 D63 3.02223 0.00001 0.00000 0.00162 0.00162 3.02385 D64 2.73400 0.00003 0.00000 0.00184 0.00184 2.73584 D65 -0.79617 0.00002 0.00000 0.00159 0.00159 -0.79458 D66 1.00888 0.00003 0.00000 0.00167 0.00167 1.01055 D67 1.19453 0.00000 0.00000 -0.00014 -0.00014 1.19439 D68 -1.03710 0.00000 0.00000 -0.00024 -0.00024 -1.03733 D69 -2.98021 0.00001 0.00000 -0.00015 -0.00015 -2.98036 D70 -2.98042 0.00000 0.00000 -0.00048 -0.00048 -2.98089 D71 1.07114 0.00000 0.00000 -0.00057 -0.00057 1.07057 D72 -0.87197 0.00001 0.00000 -0.00048 -0.00048 -0.87245 D73 -0.92092 -0.00001 0.00000 -0.00078 -0.00078 -0.92171 D74 3.13063 -0.00002 0.00000 -0.00088 -0.00088 3.12975 D75 1.18752 -0.00001 0.00000 -0.00079 -0.00079 1.18673 D76 0.00120 -0.00001 0.00000 0.00031 0.00031 0.00151 D77 1.79266 -0.00001 0.00000 0.00030 0.00030 1.79296 D78 -1.85281 -0.00001 0.00000 -0.00001 -0.00001 -1.85282 D79 -1.79121 0.00000 0.00000 0.00033 0.00033 -1.79088 D80 -1.79688 -0.00001 0.00000 0.00068 0.00068 -1.79620 D81 0.00025 0.00000 0.00000 0.00032 0.00032 0.00057 D82 2.63797 0.00000 0.00000 0.00001 0.00001 2.63798 D83 1.85466 0.00000 0.00000 -0.00037 -0.00037 1.85429 D84 1.84899 -0.00001 0.00000 -0.00002 -0.00002 1.84897 D85 -2.63706 0.00000 0.00000 -0.00038 -0.00038 -2.63744 D86 0.00066 0.00000 0.00000 -0.00070 -0.00070 -0.00004 D87 1.93958 -0.00002 0.00000 0.00033 0.00033 1.93991 D88 -1.20515 -0.00001 0.00000 0.00061 0.00061 -1.20453 D89 2.78369 0.00000 0.00000 -0.00022 -0.00022 2.78347 D90 -2.68101 -0.00001 0.00000 -0.00031 -0.00031 -2.68132 D91 0.45745 0.00000 0.00000 -0.00003 -0.00003 0.45742 D92 -0.82840 0.00001 0.00000 0.00044 0.00044 -0.82796 D93 -0.00991 -0.00001 0.00000 0.00035 0.00035 -0.00957 D94 3.12854 0.00000 0.00000 0.00063 0.00063 3.12917 D95 1.20361 0.00000 0.00000 0.00118 0.00118 1.20479 D96 -1.94052 -0.00001 0.00000 0.00087 0.00087 -1.93964 D97 0.79698 0.00000 0.00000 0.00083 0.00083 0.79781 D98 -2.34715 -0.00001 0.00000 0.00053 0.00053 -2.34662 D99 -3.13026 0.00002 0.00000 0.00114 0.00114 -3.12913 D100 0.00880 0.00001 0.00000 0.00083 0.00083 0.00963 D101 -0.45899 0.00002 0.00000 0.00097 0.00097 -0.45802 D102 2.68007 0.00001 0.00000 0.00067 0.00067 2.68074 D103 1.60324 0.00003 0.00000 -0.00043 -0.00043 1.60281 D104 -0.01500 -0.00001 0.00000 -0.00061 -0.00061 -0.01561 D105 -1.54035 0.00002 0.00000 -0.00067 -0.00067 -1.54103 D106 3.12459 -0.00002 0.00000 -0.00085 -0.00085 3.12374 D107 0.01541 0.00001 0.00000 0.00018 0.00018 0.01559 D108 -3.12370 0.00000 0.00000 -0.00005 -0.00005 -3.12375 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002917 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-4.193718D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048255 1.573077 1.161529 2 6 0 0.821347 0.946819 1.407465 3 6 0 0.666833 -0.202730 2.185714 4 1 0 -0.325783 -0.491888 2.559847 5 6 0 1.752467 -1.070311 2.299208 6 1 0 1.625352 -2.069004 2.748066 7 6 0 3.137228 -0.521179 2.318047 8 1 0 3.871965 -1.307347 1.993349 9 1 0 3.387032 -0.278764 3.389060 10 6 0 3.305704 0.731091 1.469512 11 1 0 3.638188 1.581970 2.128037 12 1 0 4.124953 0.577278 0.715295 13 6 0 2.052289 1.160872 0.788546 14 1 0 2.165433 1.949267 0.026555 15 1 0 0.976167 0.036539 -1.068741 16 6 0 1.778060 -0.510916 -0.567723 17 6 0 1.623671 -1.671906 0.217503 18 1 0 0.681160 -2.181707 0.430925 19 6 0 2.889460 -2.446007 0.102442 20 8 0 3.293903 -3.506404 0.551515 21 8 0 3.784155 -1.743655 -0.730252 22 6 0 3.138888 -0.568972 -1.166925 23 8 0 3.779172 0.147609 -1.919413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099496 0.000000 3 C 2.171128 1.396785 0.000000 4 H 2.509262 2.171121 1.099487 0.000000 5 C 3.394763 2.393951 1.394339 2.172931 0.000000 6 H 4.310779 3.396884 2.172091 2.515879 1.102280 7 C 3.983811 2.889201 2.494349 3.471566 1.489786 8 H 4.935271 3.838072 3.395594 4.313581 2.154532 9 H 4.493596 3.465763 2.975451 3.810251 2.118048 10 C 3.471720 2.494477 2.889396 3.983994 2.519124 11 H 3.811047 2.976110 3.466616 4.494486 3.258808 12 H 4.313514 3.395507 3.837856 4.935031 3.294239 13 C 2.172858 1.394308 2.393946 3.394752 2.711119 14 H 2.515969 2.172183 3.396890 4.310796 3.801755 15 H 2.895599 2.642759 3.277868 3.891138 3.629164 16 C 3.266308 2.634703 2.985167 3.769378 2.921108 17 C 3.770469 2.986211 2.635882 3.267933 2.170714 18 H 3.894128 3.280390 2.644965 2.898574 2.423506 19 C 5.089683 4.182278 3.783172 4.493908 2.830384 20 O 6.110914 5.165015 4.526187 5.120823 3.371202 21 O 5.409890 4.537258 4.538172 5.411400 3.709282 22 C 4.490874 3.781019 4.181553 5.089078 3.766640 23 O 5.115990 4.522784 5.163473 6.109285 4.836074 6 7 8 9 10 6 H 0.000000 7 C 2.206003 0.000000 8 H 2.489376 1.123979 0.000000 9 H 2.592172 1.126160 1.800321 0.000000 10 C 3.506967 1.522031 2.179516 2.170504 0.000000 11 H 4.214921 2.170322 2.901887 2.261766 1.126141 12 H 4.169289 2.179684 2.291121 2.902818 1.124130 13 C 3.801854 2.519080 3.294674 3.258337 1.489791 14 H 4.883115 3.506911 4.169660 4.214601 2.205968 15 H 4.407127 4.056053 4.423581 5.077763 3.514523 16 C 3.666799 3.189846 3.402622 4.277712 2.833127 17 C 2.561531 2.833252 2.888141 3.887038 3.189226 18 H 2.504664 3.514378 3.658813 4.437736 4.056019 19 C 2.956252 2.945379 2.416070 3.968171 3.483690 20 O 3.110469 3.472283 2.692377 4.298604 4.335807 21 O 4.106699 3.347400 2.759724 4.390028 3.345481 22 C 4.457358 3.485300 3.327151 4.571958 2.944281 23 O 5.598006 4.337676 4.175549 5.339986 3.471229 11 12 13 14 15 11 H 0.000000 12 H 1.800607 0.000000 13 C 2.118168 2.154503 0.000000 14 H 2.592323 2.489264 1.102270 0.000000 15 H 4.437803 3.659239 2.423155 2.504507 0.000000 16 C 3.886820 2.887596 2.170148 2.560415 1.092592 17 C 4.277397 3.400446 2.921376 3.666451 2.234383 18 H 5.078333 4.421829 3.630526 4.408121 2.693815 19 C 4.570364 3.322993 3.765790 4.455156 3.345952 20 O 5.338118 4.170603 4.835417 5.595836 4.533164 21 O 4.387585 2.755445 3.707072 4.102522 3.341924 22 C 3.966437 2.414325 2.827884 2.951870 2.248031 23 O 4.296407 2.691814 3.367769 3.104338 2.931350 16 17 18 19 20 16 C 0.000000 17 C 1.410076 0.000000 18 H 2.234285 1.092599 0.000000 19 C 2.330002 1.488184 2.248187 0.000000 20 O 3.538845 2.503322 2.931858 1.220525 0.000000 21 O 2.360186 2.360313 3.341975 1.409665 2.233956 22 C 1.488041 2.330019 3.345813 2.279642 3.406695 23 O 2.503032 3.538817 4.532932 3.406806 4.437655 21 22 23 21 O 0.000000 22 C 1.409586 0.000000 23 O 2.234056 1.220528 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.914460 1.256856 -1.389787 2 6 0 -2.306504 0.699563 -0.662665 3 6 0 -2.307417 -0.697221 -0.663923 4 1 0 -2.916307 -1.252404 -1.391864 5 6 0 -1.371873 -1.355708 0.133155 6 1 0 -1.214803 -2.441792 0.029365 7 6 0 -0.966266 -0.762528 1.438177 8 1 0 0.044306 -1.148287 1.743564 9 1 0 -1.693191 -1.132350 2.214739 10 6 0 -0.964688 0.759502 1.439324 11 1 0 -1.690295 1.129413 2.217048 12 1 0 0.047096 1.142832 1.744314 13 6 0 -1.370045 1.355409 0.135462 14 1 0 -1.210862 2.441320 0.033202 15 1 0 -0.066932 1.346862 -1.907453 16 6 0 0.291748 0.704900 -1.099375 17 6 0 0.292199 -0.705176 -1.099596 18 1 0 -0.065659 -1.346953 -1.908196 19 6 0 1.425652 -1.139643 -0.238657 20 8 0 1.886881 -2.218421 0.097775 21 8 0 2.077766 0.000429 0.273338 22 6 0 1.424730 1.139999 -0.238382 23 8 0 1.884841 2.219233 0.098131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201864 0.8808171 0.6753384 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 470.5600652525 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000145 -0.000010 -0.000517 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) = -0.504194317091E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 1 0.000002356 0.000009576 0.000014663 2 6 -0.000039802 -0.000021461 -0.000000962 3 6 0.000006711 -0.000014171 -0.000022024 4 1 0.000001386 -0.000001166 0.000003248 5 6 0.000035238 0.000011808 0.000053797 6 1 0.000002903 -0.000004543 -0.000069099 7 6 -0.000009825 -0.000022944 0.000013383 8 1 0.000008702 -0.000047596 0.000008935 9 1 -0.000000482 0.000034955 -0.000006531 10 6 0.000013959 0.000011012 -0.000021548 11 1 0.000003117 -0.000004048 0.000004164 12 1 -0.000024752 0.000050979 0.000055315 13 6 0.000069142 0.000023848 0.000017821 14 1 -0.000008125 -0.000014836 -0.000007228 15 1 -0.000012296 -0.000010905 -0.000002269 16 6 -0.000121297 0.000020723 -0.000024023 17 6 -0.000090452 -0.000014003 0.000016533 18 1 0.000014686 0.000007981 0.000025743 19 6 0.000011471 0.000019751 0.000028106 20 8 -0.000004440 -0.000004458 -0.000008785 21 8 0.000050704 -0.000017460 0.000009536 22 6 0.000048149 -0.000008098 -0.000059104 23 8 0.000042948 -0.000004943 -0.000029670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121297 RMS 0.000031480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122771 RMS 0.000015738 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 12 13 14 15 16 17 18 19 21 22 23 24 25 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 --- -0.03983 0.00021 0.00327 0.00539 0.00734 Eigenvalues --- 0.00954 0.01068 0.01129 0.01393 0.01472 Eigenvalues --- 0.01654 0.01716 0.01868 0.02280 0.02307 Eigenvalues --- 0.02435 0.02638 0.02856 0.03029 0.03181 Eigenvalues --- 0.03345 0.03394 0.03768 0.03971 0.04148 Eigenvalues --- 0.04238 0.04351 0.05163 0.06422 0.07123 Eigenvalues --- 0.07991 0.08333 0.08584 0.10578 0.10780 Eigenvalues --- 0.11025 0.11785 0.14080 0.14665 0.19311 Eigenvalues --- 0.22662 0.25544 0.27900 0.29013 0.30698 Eigenvalues --- 0.31039 0.31895 0.32601 0.32910 0.34176 Eigenvalues --- 0.34432 0.35302 0.36116 0.36561 0.37776 Eigenvalues --- 0.40611 0.42517 0.46572 0.48634 0.50195 Eigenvalues --- 0.63580 1.16697 1.180881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 R9 D101 D85 1 0.55865 0.38214 0.22889 0.17246 -0.16544 D102 D5 D8 D58 D15 1 0.15289 0.14912 0.14186 -0.14049 -0.13166 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00272 0.00086 0.00002 -0.03983 2 R2 -0.02876 0.09561 -0.00002 0.00021 3 R3 0.05050 -0.10196 -0.00001 0.00327 4 R4 -0.00272 0.00060 -0.00002 0.00539 5 R5 0.05278 -0.09466 0.00001 0.00734 6 R6 0.01300 -0.01139 -0.00001 0.00954 7 R7 0.01907 -0.01494 -0.00001 0.01068 8 R8 -0.26651 0.38214 0.00001 0.01129 9 R9 -0.07241 0.22889 0.00001 0.01393 10 R10 0.07667 0.04405 0.00001 0.01472 11 R11 0.01000 0.00268 0.00001 0.01654 12 R12 -0.00296 0.00263 0.00000 0.01716 13 R13 0.00847 0.00378 0.00000 0.01868 14 R14 0.25234 0.01681 0.00001 0.02280 15 R15 0.21609 -0.00232 0.00000 0.02307 16 R16 -0.00267 0.00071 0.00000 0.02435 17 R17 -0.00243 -0.00235 0.00000 0.02638 18 R18 0.03209 -0.01064 -0.00001 0.02856 19 R19 0.00694 -0.00249 0.00002 0.03029 20 R20 -0.41893 0.55865 0.00000 0.03181 21 R21 0.01226 -0.00589 -0.00001 0.03345 22 R22 0.05843 -0.12344 -0.00001 0.03394 23 R23 0.00189 0.02103 0.00000 0.03768 24 R24 0.01102 -0.00561 0.00001 0.03971 25 R25 0.00811 0.00970 -0.00001 0.04148 26 R26 0.00016 -0.00345 0.00001 0.04238 27 R27 -0.00325 0.00238 0.00003 0.04351 28 R28 -0.00052 0.00461 -0.00001 0.05163 29 R29 0.00015 -0.00507 -0.00003 0.06422 30 A1 0.02426 -0.03688 -0.00004 0.07123 31 A2 -0.00684 0.01785 0.00003 0.07991 32 A3 -0.01275 0.01848 0.00002 0.08333 33 A4 0.02278 -0.03859 0.00001 0.08584 34 A5 -0.01040 0.01445 0.00005 0.10578 35 A6 -0.00741 0.02084 -0.00003 0.10780 36 A7 -0.00740 0.01466 -0.00002 0.11025 37 A8 -0.03837 0.02753 -0.00003 0.11785 38 A9 0.02184 -0.01243 -0.00002 0.14080 39 A10 -0.01319 0.00417 -0.00001 0.14665 40 A11 0.09236 -0.06319 -0.00003 0.19311 41 A12 0.03590 -0.04214 0.00006 0.22662 42 A13 -0.09653 0.08408 0.00010 0.25544 43 A14 -0.08428 0.05871 0.00000 0.27900 44 A15 -0.00408 0.00684 -0.00002 0.29013 45 A16 -0.00496 -0.00670 0.00000 0.30698 46 A17 -0.01805 0.01787 -0.00003 0.31039 47 A18 -0.00221 -0.01169 -0.00004 0.31895 48 A19 0.01096 0.00643 -0.00006 0.32601 49 A20 0.01927 -0.01542 -0.00001 0.32910 50 A21 -0.01995 0.00721 -0.00001 0.34176 51 A22 0.08489 -0.06177 -0.00001 0.34432 52 A23 -0.05263 0.04216 0.00004 0.35302 53 A24 0.00464 -0.00936 -0.00001 0.36116 54 A25 -0.00176 0.00469 0.00000 0.36561 55 A26 -0.00625 0.01539 0.00004 0.37776 56 A27 0.00648 0.00409 -0.00002 0.40611 57 A28 -0.00017 -0.01300 -0.00003 0.42517 58 A29 -0.00193 -0.00307 0.00005 0.46572 59 A30 -0.05162 0.03865 -0.00001 0.48634 60 A31 -0.01632 0.01137 0.00006 0.50195 61 A32 0.06393 -0.06496 0.00003 0.63580 62 A33 0.00926 0.01077 0.00005 1.16697 63 A34 0.08437 -0.08883 0.00002 1.18088 64 A35 -0.00057 -0.00021 0.000001000.00000 65 A36 0.10400 -0.05765 0.000001000.00000 66 A37 -0.01386 0.00568 0.000001000.00000 67 A38 0.06206 -0.04432 0.000001000.00000 68 A39 -0.04724 0.03246 0.000001000.00000 69 A40 -0.02689 0.00719 0.000001000.00000 70 A41 -0.00554 0.00960 0.000001000.00000 71 A42 0.04277 -0.02590 0.000001000.00000 72 A43 0.07057 -0.09723 0.000001000.00000 73 A44 0.04170 -0.03152 0.000001000.00000 74 A45 0.04696 -0.04676 0.000001000.00000 75 A46 0.02972 -0.02272 0.000001000.00000 76 A47 -0.05203 0.03886 0.000001000.00000 77 A48 -0.00842 0.02812 0.000001000.00000 78 A49 -0.01976 0.01395 0.000001000.00000 79 A50 -0.00105 0.00671 0.000001000.00000 80 A51 -0.00162 -0.01567 0.000001000.00000 81 A52 0.00266 0.00892 0.000001000.00000 82 A53 -0.03764 0.01432 0.000001000.00000 83 A54 0.01713 -0.01191 0.000001000.00000 84 A55 -0.03520 0.00859 0.000001000.00000 85 A56 0.02555 -0.02494 0.000001000.00000 86 A57 -0.00140 -0.00985 0.000001000.00000 87 A58 -0.00206 0.01296 0.000001000.00000 88 A59 0.00346 -0.00311 0.000001000.00000 89 D1 -0.00661 0.00191 0.000001000.00000 90 D2 0.02561 -0.01791 0.000001000.00000 91 D3 -0.03681 0.00365 0.000001000.00000 92 D4 -0.00458 -0.01616 0.000001000.00000 93 D5 -0.15953 0.14912 0.000001000.00000 94 D6 0.00323 -0.02410 0.000001000.00000 95 D7 -0.03237 0.01382 0.000001000.00000 96 D8 -0.12608 0.14186 0.000001000.00000 97 D9 0.03667 -0.03137 0.000001000.00000 98 D10 0.00107 0.00655 0.000001000.00000 99 D11 -0.04072 0.02499 0.000001000.00000 100 D12 0.12746 -0.10579 0.000001000.00000 101 D13 0.07952 -0.05424 0.000001000.00000 102 D14 -0.00533 -0.00088 0.000001000.00000 103 D15 0.16285 -0.13166 0.000001000.00000 104 D16 0.11491 -0.08011 0.000001000.00000 105 D17 0.08070 -0.05019 0.000001000.00000 106 D18 0.07022 -0.03768 0.000001000.00000 107 D19 -0.08703 0.08092 0.000001000.00000 108 D20 -0.09751 0.09343 0.000001000.00000 109 D21 -0.10188 0.06874 0.000001000.00000 110 D22 -0.09438 0.08278 0.000001000.00000 111 D23 -0.10392 0.09567 0.000001000.00000 112 D24 0.05712 -0.05826 0.000001000.00000 113 D25 0.06462 -0.04423 0.000001000.00000 114 D26 0.05508 -0.03134 0.000001000.00000 115 D27 -0.06450 0.03585 0.000001000.00000 116 D28 -0.05700 0.04989 0.000001000.00000 117 D29 -0.06654 0.06278 0.000001000.00000 118 D30 -0.01226 -0.00833 0.000001000.00000 119 D31 0.00590 -0.00587 0.000001000.00000 120 D32 0.00843 0.00175 0.000001000.00000 121 D33 -0.00304 -0.00441 0.000001000.00000 122 D34 0.01513 -0.00194 0.000001000.00000 123 D35 0.01765 0.00567 0.000001000.00000 124 D36 0.01646 -0.02708 0.000001000.00000 125 D37 0.03463 -0.02462 0.000001000.00000 126 D38 0.03715 -0.01700 0.000001000.00000 127 D39 -0.00359 -0.00613 0.000001000.00000 128 D40 0.03246 -0.00725 0.000001000.00000 129 D41 -0.02711 0.02234 0.000001000.00000 130 D42 -0.03624 0.01142 0.000001000.00000 131 D43 -0.00887 -0.01015 0.000001000.00000 132 D44 -0.02473 0.01120 0.000001000.00000 133 D45 -0.01523 0.01339 0.000001000.00000 134 D46 -0.02370 0.02425 0.000001000.00000 135 D47 -0.03488 0.03826 0.000001000.00000 136 D48 -0.02539 0.04045 0.000001000.00000 137 D49 -0.03386 0.05132 0.000001000.00000 138 D50 -0.02020 0.01890 0.000001000.00000 139 D51 -0.01070 0.02109 0.000001000.00000 140 D52 -0.01918 0.03195 0.000001000.00000 141 D53 -0.01448 0.00160 0.000001000.00000 142 D54 -0.04122 -0.00297 0.000001000.00000 143 D55 -0.01255 -0.00360 0.000001000.00000 144 D56 0.07625 -0.07074 0.000001000.00000 145 D57 0.05549 -0.05985 0.000001000.00000 146 D58 0.13697 -0.14049 0.000001000.00000 147 D59 -0.02347 0.02472 0.000001000.00000 148 D60 0.02407 -0.02027 0.000001000.00000 149 D61 0.13515 -0.12932 0.000001000.00000 150 D62 -0.02529 0.03589 0.000001000.00000 151 D63 0.02225 -0.00910 0.000001000.00000 152 D64 0.12856 -0.12536 0.000001000.00000 153 D65 -0.03188 0.03986 0.000001000.00000 154 D66 0.01567 -0.00513 0.000001000.00000 155 D67 -0.00952 0.00527 0.000001000.00000 156 D68 0.00362 -0.00827 0.000001000.00000 157 D69 -0.01117 -0.00259 0.000001000.00000 158 D70 -0.03457 0.01606 0.000001000.00000 159 D71 -0.02143 0.00251 0.000001000.00000 160 D72 -0.03622 0.00820 0.000001000.00000 161 D73 -0.00462 0.00572 0.000001000.00000 162 D74 0.00851 -0.00782 0.000001000.00000 163 D75 -0.00627 -0.00214 0.000001000.00000 164 D76 0.00148 0.00943 0.000001000.00000 165 D77 0.10476 -0.12188 0.000001000.00000 166 D78 -0.05945 0.04381 0.000001000.00000 167 D79 -0.10236 0.06558 0.000001000.00000 168 D80 -0.10087 0.06860 0.000001000.00000 169 D81 0.00092 -0.06573 0.000001000.00000 170 D82 -0.16329 0.09996 0.000001000.00000 171 D83 0.06335 -0.03413 0.000001000.00000 172 D84 0.06484 -0.03111 0.000001000.00000 173 D85 0.16663 -0.16544 0.000001000.00000 174 D86 0.00241 0.00025 0.000001000.00000 175 D87 0.01075 0.00112 0.000001000.00000 176 D88 0.01037 0.00093 0.000001000.00000 177 D89 0.16116 -0.11221 0.000001000.00000 178 D90 0.16507 -0.09213 0.000001000.00000 179 D91 0.16469 -0.09233 0.000001000.00000 180 D92 -0.00097 -0.01050 0.000001000.00000 181 D93 0.00294 0.00958 0.000001000.00000 182 D94 0.00257 0.00938 0.000001000.00000 183 D95 -0.06311 0.04169 0.000001000.00000 184 D96 -0.06756 0.02211 0.000001000.00000 185 D97 -0.06381 0.06172 0.000001000.00000 186 D98 -0.06826 0.04214 0.000001000.00000 187 D99 -0.00257 0.00956 0.000001000.00000 188 D100 -0.00702 -0.01001 0.000001000.00000 189 D101 -0.16724 0.17246 0.000001000.00000 190 D102 -0.17169 0.15289 0.000001000.00000 191 D103 -0.01889 0.01588 0.000001000.00000 192 D104 0.00864 0.01625 0.000001000.00000 193 D105 -0.02241 0.00044 0.000001000.00000 194 D106 0.00512 0.00081 0.000001000.00000 195 D107 -0.00712 -0.01604 0.000001000.00000 196 D108 -0.00682 -0.01591 0.000001000.00000 RFO step: Lambda0=6.290697328D-09 Lambda=-2.08354743D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00615221 RMS(Int)= 0.00002757 Iteration 2 RMS(Cart)= 0.00002217 RMS(Int)= 0.00001616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07775 0.00000 0.00000 -0.00006 -0.00006 2.07769 R2 2.63954 -0.00001 0.00000 -0.00032 -0.00032 2.63922 R3 2.63486 0.00003 0.00000 0.00053 0.00053 2.63539 R4 2.07773 0.00000 0.00000 0.00004 0.00004 2.07777 R5 2.63492 -0.00001 0.00000 0.00025 0.00025 2.63517 R6 2.08301 -0.00001 0.00000 -0.00007 -0.00006 2.08295 R7 2.81529 -0.00001 0.00000 -0.00026 -0.00025 2.81504 R8 4.10206 0.00000 0.00000 -0.00207 -0.00209 4.09997 R9 4.84059 -0.00002 0.00000 -0.00359 -0.00360 4.83699 R10 4.73313 -0.00002 0.00000 0.00478 0.00478 4.73791 R11 2.12401 0.00004 0.00000 -0.00022 -0.00020 2.12382 R12 2.12813 0.00000 0.00000 -0.00006 -0.00006 2.12808 R13 2.87622 0.00001 0.00000 0.00013 0.00014 2.87636 R14 5.21512 0.00001 0.00000 -0.04050 -0.04048 5.17464 R15 6.28740 0.00004 0.00000 -0.04181 -0.04183 6.24557 R16 2.12810 0.00000 0.00000 0.00010 0.00010 2.12820 R17 2.12430 -0.00006 0.00000 -0.00035 -0.00035 2.12395 R18 2.81530 0.00000 0.00000 -0.00037 -0.00035 2.81494 R19 2.08299 -0.00001 0.00000 -0.00020 -0.00020 2.08279 R20 4.10099 0.00005 0.00000 0.00189 0.00191 4.10289 R21 2.06470 0.00000 0.00000 -0.00002 -0.00002 2.06468 R22 2.66466 0.00002 0.00000 0.00022 0.00022 2.66488 R23 2.81199 0.00012 0.00000 0.00243 0.00242 2.81441 R24 2.06471 -0.00001 0.00000 -0.00007 -0.00007 2.06465 R25 2.81226 0.00003 0.00000 0.00024 0.00024 2.81250 R26 2.30646 0.00000 0.00000 0.00003 0.00003 2.30649 R27 2.66388 0.00001 0.00000 0.00007 0.00005 2.66393 R28 2.66373 0.00002 0.00000 0.00062 0.00063 2.66436 R29 2.30646 0.00004 0.00000 -0.00009 -0.00009 2.30638 A1 2.10123 0.00000 0.00000 0.00027 0.00027 2.10150 A2 2.10774 0.00001 0.00000 0.00031 0.00031 2.10805 A3 2.06159 -0.00001 0.00000 -0.00039 -0.00039 2.06120 A4 2.10123 0.00000 0.00000 0.00006 0.00006 2.10129 A5 2.06156 0.00001 0.00000 0.00017 0.00016 2.06173 A6 2.10782 -0.00001 0.00000 -0.00037 -0.00037 2.10746 A7 2.10261 0.00000 0.00000 -0.00019 -0.00019 2.10242 A8 2.08909 0.00000 0.00000 0.00081 0.00081 2.08990 A9 1.61900 -0.00001 0.00000 -0.00099 -0.00099 1.61802 A10 2.02195 0.00000 0.00000 0.00001 0.00001 2.02196 A11 1.70376 -0.00001 0.00000 -0.00096 -0.00096 1.70280 A12 1.74105 0.00001 0.00000 0.00036 0.00036 1.74141 A13 0.99719 0.00001 0.00000 0.00056 0.00056 0.99775 A14 1.27398 0.00001 0.00000 -0.00113 -0.00113 1.27285 A15 1.92425 -0.00002 0.00000 -0.00095 -0.00095 1.92330 A16 1.87292 0.00000 0.00000 0.00079 0.00074 1.87367 A17 1.98134 0.00001 0.00000 0.00033 0.00031 1.98165 A18 1.85490 0.00001 0.00000 -0.00001 -0.00003 1.85487 A19 1.91992 0.00002 0.00000 0.00019 0.00021 1.92012 A20 1.90556 -0.00002 0.00000 -0.00035 -0.00028 1.90527 A21 2.36242 0.00001 0.00000 0.01464 0.01466 2.37707 A22 4.06150 -0.00002 0.00000 -0.00446 -0.00446 4.05704 A23 1.54593 0.00002 0.00000 0.00958 0.00959 1.55552 A24 1.90533 0.00000 0.00000 -0.00036 -0.00035 1.90498 A25 1.91999 0.00001 0.00000 0.00086 0.00086 1.92085 A26 1.98128 -0.00001 0.00000 -0.00046 -0.00048 1.98080 A27 1.85517 -0.00002 0.00000 0.00022 0.00022 1.85539 A28 1.87310 0.00001 0.00000 -0.00032 -0.00032 1.87277 A29 1.92405 0.00000 0.00000 0.00007 0.00008 1.92413 A30 2.08929 0.00000 0.00000 -0.00069 -0.00070 2.08859 A31 2.10282 0.00000 0.00000 -0.00052 -0.00052 2.10230 A32 1.61841 -0.00002 0.00000 0.00062 0.00061 1.61902 A33 2.02190 0.00000 0.00000 0.00177 0.00178 2.02368 A34 1.74137 0.00002 0.00000 0.00062 0.00062 1.74199 A35 1.70311 0.00000 0.00000 -0.00277 -0.00276 1.70035 A36 1.56413 0.00001 0.00000 -0.00294 -0.00293 1.56120 A37 1.87558 -0.00002 0.00000 0.00029 0.00027 1.87585 A38 1.73773 0.00001 0.00000 0.00231 0.00232 1.74004 A39 2.19882 0.00000 0.00000 0.00026 0.00026 2.19908 A40 2.10144 0.00002 0.00000 0.00096 0.00096 2.10240 A41 1.86737 -0.00002 0.00000 -0.00077 -0.00077 1.86660 A42 1.87481 0.00001 0.00000 -0.00044 -0.00045 1.87436 A43 1.56397 0.00000 0.00000 0.00208 0.00209 1.56606 A44 1.73943 -0.00001 0.00000 -0.00373 -0.00374 1.73569 A45 2.31543 0.00001 0.00000 -0.00009 -0.00011 2.31533 A46 1.56598 -0.00001 0.00000 -0.00600 -0.00601 1.55997 A47 2.19863 0.00000 0.00000 0.00016 0.00016 2.19880 A48 1.86721 0.00000 0.00000 0.00057 0.00058 1.86779 A49 2.10147 0.00000 0.00000 0.00007 0.00007 2.10154 A50 2.35367 -0.00001 0.00000 -0.00032 -0.00031 2.35336 A51 1.90323 0.00002 0.00000 0.00024 0.00023 1.90346 A52 2.02628 -0.00001 0.00000 0.00008 0.00008 2.02637 A53 1.06557 -0.00001 0.00000 0.00773 0.00775 1.07332 A54 1.88353 0.00000 0.00000 -0.00005 -0.00003 1.88350 A55 1.39760 -0.00001 0.00000 0.00457 0.00457 1.40217 A56 2.21469 0.00000 0.00000 -0.00430 -0.00431 2.21038 A57 1.90329 -0.00001 0.00000 -0.00004 -0.00006 1.90324 A58 2.35336 0.00002 0.00000 0.00052 0.00053 2.35390 A59 2.02652 -0.00002 0.00000 -0.00049 -0.00048 2.02604 D1 -0.00029 0.00000 0.00000 -0.00078 -0.00077 -0.00107 D2 2.97292 0.00001 0.00000 -0.00173 -0.00174 2.97118 D3 -2.97310 -0.00001 0.00000 -0.00209 -0.00209 -2.97518 D4 0.00011 0.00000 0.00000 -0.00305 -0.00305 -0.00294 D5 2.71189 -0.00001 0.00000 -0.00201 -0.00201 2.70988 D6 -0.02266 -0.00001 0.00000 -0.00399 -0.00399 -0.02665 D7 -1.77577 0.00000 0.00000 -0.00104 -0.00105 -1.77682 D8 -0.59915 0.00000 0.00000 -0.00070 -0.00070 -0.59985 D9 2.94949 0.00000 0.00000 -0.00268 -0.00268 2.94681 D10 1.19637 0.00001 0.00000 0.00027 0.00027 1.19664 D11 -2.95034 0.00000 0.00000 0.00155 0.00156 -2.94878 D12 0.59933 0.00000 0.00000 -0.00022 -0.00022 0.59911 D13 -1.19614 -0.00001 0.00000 -0.00020 -0.00019 -1.19633 D14 0.02221 0.00001 0.00000 0.00063 0.00063 0.02284 D15 -2.71131 0.00000 0.00000 -0.00114 -0.00114 -2.71245 D16 1.77641 -0.00001 0.00000 -0.00112 -0.00112 1.77529 D17 1.70631 -0.00002 0.00000 -0.00179 -0.00179 1.70452 D18 1.33506 -0.00001 0.00000 -0.00340 -0.00339 1.33167 D19 -1.82838 -0.00001 0.00000 0.00010 0.00010 -1.82828 D20 -2.19963 -0.00001 0.00000 -0.00151 -0.00150 -2.20113 D21 -2.73705 0.00000 0.00000 0.00749 0.00748 -2.72957 D22 1.53314 -0.00001 0.00000 0.00756 0.00760 1.54074 D23 -0.57398 0.00001 0.00000 0.00725 0.00725 -0.56673 D24 0.79441 -0.00001 0.00000 0.00585 0.00584 0.80025 D25 -1.21859 -0.00001 0.00000 0.00592 0.00596 -1.21263 D26 2.95748 0.00001 0.00000 0.00561 0.00561 2.96309 D27 -1.01130 0.00000 0.00000 0.00676 0.00675 -1.00456 D28 -3.02430 -0.00001 0.00000 0.00683 0.00687 -3.01744 D29 1.15176 0.00001 0.00000 0.00652 0.00651 1.15828 D30 1.03469 0.00001 0.00000 0.00771 0.00771 1.04240 D31 -1.19660 0.00001 0.00000 0.00683 0.00683 -1.18977 D32 2.97799 0.00001 0.00000 0.00670 0.00670 2.98470 D33 -3.13242 0.00001 0.00000 0.00721 0.00721 -3.12521 D34 0.91949 0.00000 0.00000 0.00632 0.00632 0.92581 D35 -1.18911 0.00000 0.00000 0.00619 0.00620 -1.18291 D36 -1.07309 0.00001 0.00000 0.00705 0.00705 -1.06604 D37 2.97882 0.00000 0.00000 0.00616 0.00616 2.98498 D38 0.87022 0.00001 0.00000 0.00603 0.00604 0.87626 D39 0.01191 0.00001 0.00000 0.00935 0.00936 0.02126 D40 1.98637 0.00000 0.00000 0.00413 0.00413 1.99051 D41 1.43561 0.00001 0.00000 -0.00067 -0.00068 1.43493 D42 -2.82325 0.00000 0.00000 -0.00023 -0.00030 -2.82356 D43 -0.76256 0.00000 0.00000 -0.00055 -0.00055 -0.76311 D44 2.08940 0.00000 0.00000 -0.01117 -0.01118 2.07822 D45 -2.16442 -0.00001 0.00000 -0.01062 -0.01063 -2.17505 D46 0.00074 -0.00001 0.00000 -0.01021 -0.01022 -0.00947 D47 -2.02836 -0.00001 0.00000 -0.01203 -0.01204 -2.04040 D48 0.00100 -0.00002 0.00000 -0.01149 -0.01149 -0.01049 D49 2.16617 -0.00002 0.00000 -0.01107 -0.01108 2.15509 D50 0.00077 0.00000 0.00000 -0.01214 -0.01213 -0.01136 D51 2.03013 -0.00001 0.00000 -0.01160 -0.01157 2.01855 D52 -2.08789 -0.00001 0.00000 -0.01118 -0.01116 -2.09905 D53 -0.54569 0.00002 0.00000 0.00739 0.00738 -0.53830 D54 1.88669 0.00001 0.00000 -0.00947 -0.00934 1.87735 D55 -2.53053 0.00001 0.00000 0.00793 0.00791 -2.52263 D56 -0.71168 0.00001 0.00000 0.00202 0.00203 -0.70965 D57 1.72816 0.00003 0.00000 0.00447 0.00447 1.73263 D58 0.57287 0.00001 0.00000 0.00774 0.00774 0.58062 D59 -2.95754 0.00001 0.00000 0.00914 0.00914 -2.94840 D60 -1.15242 0.00002 0.00000 0.00681 0.00682 -1.14559 D61 -1.53404 0.00000 0.00000 0.00870 0.00870 -1.52534 D62 1.21872 0.00000 0.00000 0.01010 0.01010 1.22883 D63 3.02385 0.00001 0.00000 0.00777 0.00778 3.03163 D64 2.73584 0.00002 0.00000 0.00858 0.00858 2.74442 D65 -0.79458 0.00001 0.00000 0.00998 0.00998 -0.78460 D66 1.01055 0.00002 0.00000 0.00766 0.00766 1.01821 D67 1.19439 0.00000 0.00000 0.00648 0.00648 1.20087 D68 -1.03733 0.00000 0.00000 0.00729 0.00729 -1.03004 D69 -2.98036 0.00002 0.00000 0.00711 0.00711 -2.97325 D70 -2.98089 0.00000 0.00000 0.00601 0.00600 -2.97489 D71 1.07057 0.00000 0.00000 0.00682 0.00681 1.07738 D72 -0.87245 0.00002 0.00000 0.00664 0.00663 -0.86582 D73 -0.92171 0.00000 0.00000 0.00728 0.00728 -0.91443 D74 3.12975 0.00000 0.00000 0.00809 0.00809 3.13784 D75 1.18673 0.00002 0.00000 0.00791 0.00791 1.19464 D76 0.00151 0.00000 0.00000 -0.00883 -0.00883 -0.00732 D77 1.79296 0.00000 0.00000 -0.00634 -0.00634 1.78662 D78 -1.85282 0.00001 0.00000 -0.00468 -0.00467 -1.85749 D79 -1.79088 0.00000 0.00000 -0.00528 -0.00528 -1.79616 D80 -1.79620 -0.00001 0.00000 -0.00947 -0.00947 -1.80567 D81 0.00057 0.00000 0.00000 -0.00280 -0.00280 -0.00223 D82 2.63798 0.00001 0.00000 -0.00114 -0.00113 2.63685 D83 1.85429 -0.00001 0.00000 -0.00643 -0.00643 1.84786 D84 1.84897 -0.00001 0.00000 -0.01061 -0.01062 1.83835 D85 -2.63744 0.00000 0.00000 -0.00394 -0.00394 -2.64139 D86 -0.00004 0.00001 0.00000 -0.00228 -0.00227 -0.00231 D87 1.93991 -0.00003 0.00000 0.00156 0.00153 1.94144 D88 -1.20453 -0.00002 0.00000 0.00062 0.00059 -1.20394 D89 2.78347 0.00001 0.00000 -0.00215 -0.00216 2.78132 D90 -2.68132 0.00000 0.00000 -0.00030 -0.00031 -2.68163 D91 0.45742 0.00001 0.00000 -0.00125 -0.00124 0.45617 D92 -0.82796 0.00001 0.00000 -0.00129 -0.00129 -0.82926 D93 -0.00957 -0.00001 0.00000 0.00056 0.00056 -0.00901 D94 3.12917 0.00000 0.00000 -0.00038 -0.00038 3.12879 D95 1.20479 0.00000 0.00000 0.00513 0.00512 1.20991 D96 -1.93964 -0.00001 0.00000 0.00509 0.00509 -1.93455 D97 0.79781 0.00000 0.00000 0.00583 0.00582 0.80363 D98 -2.34662 -0.00001 0.00000 0.00579 0.00579 -2.34083 D99 -3.12913 0.00000 0.00000 0.00334 0.00333 -3.12580 D100 0.00963 0.00000 0.00000 0.00330 0.00329 0.01292 D101 -0.45802 0.00001 0.00000 0.00491 0.00491 -0.45311 D102 2.68074 0.00000 0.00000 0.00487 0.00487 2.68561 D103 1.60281 0.00001 0.00000 -0.00352 -0.00356 1.59925 D104 -0.01561 0.00000 0.00000 -0.00295 -0.00294 -0.01855 D105 -1.54103 0.00000 0.00000 -0.00355 -0.00358 -1.54461 D106 3.12374 -0.00001 0.00000 -0.00297 -0.00296 3.12078 D107 0.01559 0.00001 0.00000 0.00152 0.00151 0.01710 D108 -3.12375 0.00000 0.00000 0.00226 0.00225 -3.12150 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.031970 0.001800 NO RMS Displacement 0.006153 0.001200 NO Predicted change in Energy=-1.018112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.052207 1.569789 1.163371 2 6 0 0.819166 0.945617 1.408209 3 6 0 0.668812 -0.204009 2.186851 4 1 0 -0.322351 -0.495261 2.563264 5 6 0 1.756119 -1.070111 2.297236 6 1 0 1.631239 -2.069442 2.745224 7 6 0 3.140475 -0.520187 2.311794 8 1 0 3.872981 -1.304253 1.977473 9 1 0 3.397086 -0.284675 3.382706 10 6 0 3.303758 0.737790 1.470586 11 1 0 3.628147 1.587092 2.135243 12 1 0 4.126124 0.594195 0.718024 13 6 0 2.049530 1.163039 0.788682 14 1 0 2.158933 1.949787 0.024596 15 1 0 0.982119 0.039786 -1.071713 16 6 0 1.780615 -0.510372 -0.568263 17 6 0 1.620209 -1.670759 0.216862 18 1 0 0.675251 -2.176093 0.429897 19 6 0 2.882936 -2.450509 0.104715 20 8 0 3.280393 -3.513954 0.552855 21 8 0 3.784302 -1.750486 -0.722771 22 6 0 3.144853 -0.573320 -1.162380 23 8 0 3.790897 0.140067 -1.912903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099467 0.000000 3 C 2.171115 1.396614 0.000000 4 H 2.509405 2.171024 1.099509 0.000000 5 C 3.394814 2.394036 1.394473 2.172846 0.000000 6 H 4.310481 3.396712 2.172069 2.515485 1.102248 7 C 3.984983 2.890246 2.494934 3.472034 1.489654 8 H 4.932543 3.835592 3.394271 4.312590 2.153643 9 H 4.501345 3.472453 2.979942 3.814452 2.118473 10 C 3.471181 2.494048 2.888418 3.982841 2.519334 11 H 3.806552 2.971605 3.459532 4.486182 3.254451 12 H 4.313764 3.396442 3.840259 4.937687 3.298598 13 C 2.173277 1.394589 2.393758 3.394837 2.710864 14 H 2.516018 2.172030 3.396269 4.310437 3.800912 15 H 2.899369 2.645203 3.282658 3.898843 3.630533 16 C 3.268771 2.636424 2.986740 3.772155 2.919759 17 C 3.767493 2.984360 2.633889 3.265109 2.169610 18 H 3.885719 3.274581 2.641221 2.893382 2.424547 19 C 5.089068 4.182334 3.779471 4.487908 2.825308 20 O 6.109288 5.164982 4.521729 5.112144 3.367290 21 O 5.412999 4.538951 4.534729 5.407237 3.700929 22 C 4.497025 3.784696 4.181450 5.089993 3.760895 23 O 5.126111 4.528784 5.164668 6.112162 4.830127 6 7 8 9 10 6 H 0.000000 7 C 2.205866 0.000000 8 H 2.490053 1.123875 0.000000 9 H 2.590365 1.126130 1.800193 0.000000 10 C 3.507502 1.522103 2.179654 2.170334 0.000000 11 H 4.210695 2.170165 2.905978 2.261208 1.126193 12 H 4.174800 2.180242 2.292247 2.899041 1.123946 13 C 3.801573 2.518587 3.290248 3.262016 1.489603 14 H 4.882056 3.506489 4.164188 4.219330 2.206908 15 H 4.408992 4.052183 4.411469 5.077322 3.512905 16 C 3.664997 3.184971 3.389544 4.274818 2.834568 17 C 2.559626 2.832624 2.882544 3.886012 3.194882 18 H 2.507195 3.515805 3.657947 4.439024 4.059901 19 C 2.946904 2.943411 2.408592 3.962375 3.493988 20 O 3.100453 3.475066 2.695083 4.295336 4.349725 21 O 4.094435 3.337174 2.738303 4.376469 3.351605 22 C 4.449582 3.474583 3.305013 4.561222 2.945637 23 O 5.589651 4.325165 4.150641 5.327192 3.470242 11 12 13 14 15 11 H 0.000000 12 H 1.800648 0.000000 13 C 2.117800 2.154256 0.000000 14 H 2.597107 2.487631 1.102165 0.000000 15 H 4.436236 3.659958 2.421185 2.496976 0.000000 16 C 3.888659 2.894134 2.171157 2.558708 1.092580 17 C 4.280840 3.414789 2.922620 3.665452 2.234625 18 H 5.078322 4.434641 3.628660 4.403234 2.694276 19 C 4.580459 3.345428 3.770956 4.460180 3.346439 20 O 5.352154 4.197550 4.841994 5.602606 4.533250 21 O 4.396823 2.773132 3.712486 4.110036 3.343510 22 C 3.971810 2.421137 2.832194 2.957537 2.249786 23 O 4.302076 2.690797 3.373040 3.113246 2.933750 16 17 18 19 20 16 C 0.000000 17 C 1.410194 0.000000 18 H 2.234453 1.092563 0.000000 19 C 2.330695 1.488310 2.248315 0.000000 20 O 3.539455 2.503292 2.931170 1.220540 0.000000 21 O 2.361465 2.360628 3.343050 1.409690 2.234047 22 C 1.489324 2.330497 3.347113 2.279905 3.407012 23 O 2.504469 3.539332 4.534376 3.406796 4.437617 21 22 23 21 O 0.000000 22 C 1.409918 0.000000 23 O 2.233976 1.220483 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.923531 1.228452 -1.400683 2 6 0 -2.311666 0.682030 -0.668651 3 6 0 -2.302503 -0.714505 -0.657058 4 1 0 -2.907938 -1.280813 -1.379321 5 6 0 -1.360822 -1.359132 0.144345 6 1 0 -1.195346 -2.444707 0.048981 7 6 0 -0.956214 -0.752073 1.443130 8 1 0 0.060890 -1.123073 1.744716 9 1 0 -1.673613 -1.125866 2.226574 10 6 0 -0.974182 0.769900 1.434606 11 1 0 -1.709247 1.134966 2.205785 12 1 0 0.030430 1.168971 1.742426 13 6 0 -1.380607 1.351590 0.124884 14 1 0 -1.227419 2.437096 0.010958 15 1 0 -0.071833 1.340957 -1.912058 16 6 0 0.288794 0.702424 -1.102147 17 6 0 0.294172 -0.707754 -1.098195 18 1 0 -0.063424 -1.353294 -1.903861 19 6 0 1.429766 -1.136568 -0.237028 20 8 0 1.896042 -2.213213 0.099333 21 8 0 2.076412 0.006594 0.275082 22 6 0 1.420265 1.143316 -0.239897 23 8 0 1.877422 2.224362 0.094653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200838 0.8807733 0.6753574 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 470.5542028558 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002482 -0.000066 -0.002210 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504145058601E-01 A.U. after 12 cycles NFock= 11 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 1 0.000008609 -0.000009016 -0.000019102 2 6 0.000285853 0.000143600 -0.000076715 3 6 -0.000008127 -0.000153647 0.000073571 4 1 0.000000634 0.000007049 0.000008448 5 6 -0.000190367 0.000067812 0.000042813 6 1 0.000009001 -0.000025075 0.000011170 7 6 0.000058598 0.000056476 0.000052765 8 1 0.000176151 -0.000039857 0.000048803 9 1 -0.000032552 0.000031761 0.000001893 10 6 -0.000061436 0.000023591 0.000005363 11 1 0.000028247 0.000006573 -0.000021968 12 1 0.000006852 -0.000064533 -0.000013158 13 6 -0.000352919 -0.000110696 -0.000060795 14 1 0.000109279 0.000100198 0.000082572 15 1 0.000086459 -0.000079283 -0.000075613 16 6 0.000808858 -0.000221840 -0.000112235 17 6 0.000168712 0.000099720 -0.000193413 18 1 -0.000006792 -0.000012640 -0.000025125 19 6 -0.000026586 0.000153389 -0.000115840 20 8 -0.000003272 0.000023372 0.000002784 21 8 -0.000345844 0.000189581 -0.000041959 22 6 -0.000657096 -0.000220753 0.000365468 23 8 -0.000062262 0.000034216 0.000060274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808858 RMS 0.000171852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821303 RMS 0.000079323 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 12 13 14 15 16 17 18 21 22 23 24 25 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 --- -0.04030 0.00055 0.00327 0.00557 0.00711 Eigenvalues --- 0.00979 0.01038 0.01130 0.01383 0.01495 Eigenvalues --- 0.01685 0.01724 0.01900 0.02292 0.02305 Eigenvalues --- 0.02435 0.02644 0.02854 0.03030 0.03185 Eigenvalues --- 0.03338 0.03387 0.03772 0.03972 0.04179 Eigenvalues --- 0.04246 0.04316 0.05174 0.06364 0.07049 Eigenvalues --- 0.07966 0.08318 0.08582 0.10564 0.10771 Eigenvalues --- 0.11022 0.11778 0.14081 0.14664 0.19304 Eigenvalues --- 0.22721 0.25546 0.27909 0.29030 0.30697 Eigenvalues --- 0.31034 0.31904 0.32579 0.32910 0.34178 Eigenvalues --- 0.34436 0.35307 0.36114 0.36562 0.37788 Eigenvalues --- 0.40609 0.42511 0.46581 0.48622 0.50233 Eigenvalues --- 0.63600 1.16695 1.180901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 R9 D101 D85 1 0.56084 0.38592 0.23703 0.17072 -0.16300 D102 D5 D8 D58 D15 1 0.15119 0.14729 0.14254 -0.13730 -0.13431 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00269 0.00080 0.00004 -0.04030 2 R2 -0.02854 0.09539 0.00004 0.00055 3 R3 0.05015 -0.10151 0.00001 0.00327 4 R4 -0.00271 0.00069 0.00008 0.00557 5 R5 0.05235 -0.09495 -0.00002 0.00711 6 R6 0.01292 -0.01142 -0.00004 0.00979 7 R7 0.01907 -0.01631 0.00002 0.01038 8 R8 -0.26405 0.38592 -0.00004 0.01130 9 R9 -0.06980 0.23703 -0.00005 0.01383 10 R10 0.07664 0.04898 -0.00006 0.01495 11 R11 0.00990 0.00283 0.00003 0.01685 12 R12 -0.00292 0.00274 0.00002 0.01724 13 R13 0.00855 0.00464 -0.00001 0.01900 14 R14 0.25904 0.01805 -0.00009 0.02292 15 R15 0.22416 0.00578 -0.00002 0.02305 16 R16 -0.00266 0.00085 -0.00001 0.02435 17 R17 -0.00235 -0.00417 0.00001 0.02644 18 R18 0.03184 -0.01042 0.00003 0.02854 19 R19 0.00692 -0.00277 -0.00008 0.03030 20 R20 -0.41849 0.56084 0.00004 0.03185 21 R21 0.01216 -0.00592 0.00003 0.03338 22 R22 0.05794 -0.12268 0.00004 0.03387 23 R23 0.00133 0.02772 -0.00005 0.03772 24 R24 0.01098 -0.00586 0.00002 0.03972 25 R25 0.00788 0.01020 -0.00002 0.04179 26 R26 0.00016 -0.00330 -0.00006 0.04246 27 R27 -0.00311 0.00228 0.00008 0.04316 28 R28 -0.00070 0.00534 0.00006 0.05174 29 R29 0.00017 -0.00522 -0.00012 0.06364 30 A1 0.02402 -0.03671 -0.00001 0.07049 31 A2 -0.00691 0.01836 -0.00006 0.07966 32 A3 -0.01256 0.01818 -0.00001 0.08318 33 A4 0.02265 -0.03883 0.00003 0.08582 34 A5 -0.01039 0.01523 -0.00015 0.10564 35 A6 -0.00728 0.02029 0.00006 0.10771 36 A7 -0.00705 0.01401 0.00005 0.11022 37 A8 -0.03824 0.02903 0.00001 0.11778 38 A9 0.02134 -0.01603 0.00011 0.14081 39 A10 -0.01312 0.00403 0.00007 0.14664 40 A11 0.09255 -0.06044 0.00003 0.19304 41 A12 0.03550 -0.04355 -0.00049 0.22721 42 A13 -0.09649 0.08237 -0.00046 0.25546 43 A14 -0.08405 0.05578 0.00009 0.27909 44 A15 -0.00396 0.00486 0.00025 0.29030 45 A16 -0.00484 -0.00543 0.00007 0.30697 46 A17 -0.01786 0.01764 0.00004 0.31034 47 A18 -0.00191 -0.01130 0.00017 0.31904 48 A19 0.01087 0.00947 -0.00002 0.32579 49 A20 0.01863 -0.01795 0.00013 0.32910 50 A21 -0.02304 0.01035 0.00016 0.34178 51 A22 0.08547 -0.06399 0.00003 0.34436 52 A23 -0.05439 0.04638 -0.00024 0.35307 53 A24 0.00468 -0.01009 -0.00009 0.36114 54 A25 -0.00173 0.00634 -0.00007 0.36562 55 A26 -0.00643 0.01598 0.00011 0.37788 56 A27 0.00632 0.00343 -0.00007 0.40609 57 A28 -0.00008 -0.01299 0.00007 0.42511 58 A29 -0.00175 -0.00408 -0.00025 0.46581 59 A30 -0.05150 0.03839 -0.00015 0.48622 60 A31 -0.01607 0.00917 -0.00052 0.50233 61 A32 0.06369 -0.06590 -0.00023 0.63600 62 A33 0.00941 0.01229 -0.00012 1.16695 63 A34 0.08433 -0.08562 -0.00010 1.18090 64 A35 -0.00096 -0.00080 0.000001000.00000 65 A36 0.10393 -0.05425 0.000001000.00000 66 A37 -0.01416 0.00133 0.000001000.00000 67 A38 0.06146 -0.03826 0.000001000.00000 68 A39 -0.04673 0.03173 0.000001000.00000 69 A40 -0.02695 0.00706 0.000001000.00000 70 A41 -0.00545 0.00796 0.000001000.00000 71 A42 0.04309 -0.02190 0.000001000.00000 72 A43 0.06968 -0.09995 0.000001000.00000 73 A44 0.04174 -0.03435 0.000001000.00000 74 A45 0.04706 -0.04380 0.000001000.00000 75 A46 0.03035 -0.02569 0.000001000.00000 76 A47 -0.05190 0.03828 0.000001000.00000 77 A48 -0.00828 0.02882 0.000001000.00000 78 A49 -0.01941 0.01436 0.000001000.00000 79 A50 -0.00089 0.00586 0.000001000.00000 80 A51 -0.00182 -0.01432 0.000001000.00000 81 A52 0.00271 0.00842 0.000001000.00000 82 A53 -0.03904 0.01029 0.000001000.00000 83 A54 0.01707 -0.01202 0.000001000.00000 84 A55 -0.03577 0.00572 0.000001000.00000 85 A56 0.02627 -0.01829 0.000001000.00000 86 A57 -0.00133 -0.01010 0.000001000.00000 87 A58 -0.00220 0.01519 0.000001000.00000 88 A59 0.00353 -0.00510 0.000001000.00000 89 D1 -0.00653 0.00369 0.000001000.00000 90 D2 0.02551 -0.01606 0.000001000.00000 91 D3 -0.03611 0.00293 0.000001000.00000 92 D4 -0.00406 -0.01682 0.000001000.00000 93 D5 -0.15809 0.14729 0.000001000.00000 94 D6 0.00377 -0.02424 0.000001000.00000 95 D7 -0.03122 0.01523 0.000001000.00000 96 D8 -0.12531 0.14254 0.000001000.00000 97 D9 0.03655 -0.02899 0.000001000.00000 98 D10 0.00157 0.01047 0.000001000.00000 99 D11 -0.04057 0.02491 0.000001000.00000 100 D12 0.12688 -0.10850 0.000001000.00000 101 D13 0.07961 -0.05337 0.000001000.00000 102 D14 -0.00538 -0.00090 0.000001000.00000 103 D15 0.16207 -0.13431 0.000001000.00000 104 D16 0.11480 -0.07918 0.000001000.00000 105 D17 0.08024 -0.05286 0.000001000.00000 106 D18 0.07019 -0.04088 0.000001000.00000 107 D19 -0.08668 0.08107 0.000001000.00000 108 D20 -0.09674 0.09305 0.000001000.00000 109 D21 -0.10255 0.07299 0.000001000.00000 110 D22 -0.09553 0.08687 0.000001000.00000 111 D23 -0.10445 0.10220 0.000001000.00000 112 D24 0.05573 -0.05639 0.000001000.00000 113 D25 0.06274 -0.04252 0.000001000.00000 114 D26 0.05382 -0.02719 0.000001000.00000 115 D27 -0.06592 0.03535 0.000001000.00000 116 D28 -0.05890 0.04923 0.000001000.00000 117 D29 -0.06782 0.06455 0.000001000.00000 118 D30 -0.01357 -0.00628 0.000001000.00000 119 D31 0.00455 -0.00290 0.000001000.00000 120 D32 0.00709 0.00478 0.000001000.00000 121 D33 -0.00427 -0.00317 0.000001000.00000 122 D34 0.01385 0.00021 0.000001000.00000 123 D35 0.01640 0.00789 0.000001000.00000 124 D36 0.01521 -0.02556 0.000001000.00000 125 D37 0.03334 -0.02218 0.000001000.00000 126 D38 0.03588 -0.01450 0.000001000.00000 127 D39 -0.00490 -0.00483 0.000001000.00000 128 D40 0.03132 -0.00621 0.000001000.00000 129 D41 -0.02676 0.02298 0.000001000.00000 130 D42 -0.03552 0.01280 0.000001000.00000 131 D43 -0.00879 -0.00995 0.000001000.00000 132 D44 -0.02314 0.00461 0.000001000.00000 133 D45 -0.01378 0.00651 0.000001000.00000 134 D46 -0.02214 0.01778 0.000001000.00000 135 D47 -0.03306 0.03124 0.000001000.00000 136 D48 -0.02370 0.03315 0.000001000.00000 137 D49 -0.03206 0.04442 0.000001000.00000 138 D50 -0.01844 0.01262 0.000001000.00000 139 D51 -0.00908 0.01453 0.000001000.00000 140 D52 -0.01744 0.02580 0.000001000.00000 141 D53 -0.01587 0.00415 0.000001000.00000 142 D54 -0.03939 0.00095 0.000001000.00000 143 D55 -0.01334 -0.00113 0.000001000.00000 144 D56 0.07557 -0.06801 0.000001000.00000 145 D57 0.05470 -0.05275 0.000001000.00000 146 D58 0.13517 -0.13730 0.000001000.00000 147 D59 -0.02458 0.02569 0.000001000.00000 148 D60 0.02267 -0.01794 0.000001000.00000 149 D61 0.13334 -0.12558 0.000001000.00000 150 D62 -0.02641 0.03741 0.000001000.00000 151 D63 0.02084 -0.00623 0.000001000.00000 152 D64 0.12680 -0.12031 0.000001000.00000 153 D65 -0.03295 0.04268 0.000001000.00000 154 D66 0.01430 -0.00096 0.000001000.00000 155 D67 -0.01074 0.00560 0.000001000.00000 156 D68 0.00207 -0.00756 0.000001000.00000 157 D69 -0.01252 -0.00117 0.000001000.00000 158 D70 -0.03560 0.01628 0.000001000.00000 159 D71 -0.02279 0.00312 0.000001000.00000 160 D72 -0.03737 0.00951 0.000001000.00000 161 D73 -0.00583 0.00835 0.000001000.00000 162 D74 0.00699 -0.00481 0.000001000.00000 163 D75 -0.00760 0.00158 0.000001000.00000 164 D76 0.00271 0.00818 0.000001000.00000 165 D77 0.10516 -0.12380 0.000001000.00000 166 D78 -0.05840 0.04383 0.000001000.00000 167 D79 -0.10112 0.06375 0.000001000.00000 168 D80 -0.09913 0.06642 0.000001000.00000 169 D81 0.00133 -0.06823 0.000001000.00000 170 D82 -0.16223 0.09940 0.000001000.00000 171 D83 0.06382 -0.03102 0.000001000.00000 172 D84 0.06580 -0.02836 0.000001000.00000 173 D85 0.16627 -0.16300 0.000001000.00000 174 D86 0.00270 0.00463 0.000001000.00000 175 D87 0.01013 -0.00599 0.000001000.00000 176 D88 0.00996 -0.01023 0.000001000.00000 177 D89 0.16067 -0.10719 0.000001000.00000 178 D90 0.16412 -0.09168 0.000001000.00000 179 D91 0.16395 -0.09592 0.000001000.00000 180 D92 -0.00060 -0.01022 0.000001000.00000 181 D93 0.00285 0.00529 0.000001000.00000 182 D94 0.00268 0.00105 0.000001000.00000 183 D95 -0.06395 0.03514 0.000001000.00000 184 D96 -0.06831 0.01562 0.000001000.00000 185 D97 -0.06451 0.05640 0.000001000.00000 186 D98 -0.06887 0.03687 0.000001000.00000 187 D99 -0.00307 0.00640 0.000001000.00000 188 D100 -0.00743 -0.01313 0.000001000.00000 189 D101 -0.16715 0.17072 0.000001000.00000 190 D102 -0.17151 0.15119 0.000001000.00000 191 D103 -0.01748 0.01874 0.000001000.00000 192 D104 0.00894 0.01675 0.000001000.00000 193 D105 -0.02093 0.00333 0.000001000.00000 194 D106 0.00549 0.00134 0.000001000.00000 195 D107 -0.00727 -0.01373 0.000001000.00000 196 D108 -0.00712 -0.01043 0.000001000.00000 RFO step: Lambda0=3.633555063D-08 Lambda=-1.03111156D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00515773 RMS(Int)= 0.00002001 Iteration 2 RMS(Cart)= 0.00001587 RMS(Int)= 0.00001200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07769 -0.00001 0.00000 0.00004 0.00004 2.07774 R2 2.63922 0.00012 0.00000 0.00026 0.00026 2.63948 R3 2.63539 -0.00022 0.00000 -0.00041 -0.00041 2.63498 R4 2.07777 0.00000 0.00000 -0.00003 -0.00003 2.07774 R5 2.63517 -0.00008 0.00000 -0.00020 -0.00020 2.63497 R6 2.08295 -0.00001 0.00000 0.00004 0.00005 2.08300 R7 2.81504 0.00011 0.00000 0.00021 0.00021 2.81525 R8 4.09997 0.00006 0.00000 0.00167 0.00166 4.10163 R9 4.83699 0.00006 0.00000 0.00262 0.00261 4.83960 R10 4.73791 0.00002 0.00000 -0.00425 -0.00425 4.73366 R11 2.12382 0.00007 0.00000 0.00020 0.00022 2.12404 R12 2.12808 0.00000 0.00000 0.00006 0.00006 2.12813 R13 2.87636 -0.00003 0.00000 -0.00010 -0.00009 2.87627 R14 5.17464 0.00003 0.00000 0.03418 0.03420 5.20884 R15 6.24557 -0.00003 0.00000 0.03615 0.03613 6.28170 R16 2.12820 0.00000 0.00000 -0.00007 -0.00007 2.12813 R17 2.12395 0.00002 0.00000 0.00024 0.00024 2.12419 R18 2.81494 -0.00004 0.00000 0.00031 0.00033 2.81527 R19 2.08279 0.00003 0.00000 0.00017 0.00017 2.08296 R20 4.10289 0.00003 0.00000 -0.00175 -0.00174 4.10115 R21 2.06468 -0.00007 0.00000 0.00002 0.00002 2.06469 R22 2.66488 -0.00019 0.00000 -0.00016 -0.00016 2.66472 R23 2.81441 -0.00082 0.00000 -0.00217 -0.00218 2.81224 R24 2.06465 0.00001 0.00000 0.00004 0.00004 2.06469 R25 2.81250 -0.00026 0.00000 -0.00022 -0.00022 2.81227 R26 2.30649 -0.00002 0.00000 -0.00002 -0.00002 2.30647 R27 2.66393 -0.00021 0.00000 -0.00005 -0.00007 2.66386 R28 2.66436 -0.00027 0.00000 -0.00053 -0.00053 2.66383 R29 2.30638 -0.00005 0.00000 0.00009 0.00009 2.30646 A1 2.10150 -0.00001 0.00000 -0.00021 -0.00021 2.10129 A2 2.10805 -0.00004 0.00000 -0.00027 -0.00027 2.10778 A3 2.06120 0.00005 0.00000 0.00032 0.00032 2.06152 A4 2.10129 0.00002 0.00000 -0.00002 -0.00002 2.10127 A5 2.06173 -0.00004 0.00000 -0.00016 -0.00017 2.06156 A6 2.10746 0.00003 0.00000 0.00031 0.00032 2.10777 A7 2.10242 0.00001 0.00000 0.00019 0.00019 2.10262 A8 2.08990 -0.00001 0.00000 -0.00069 -0.00069 2.08921 A9 1.61802 0.00000 0.00000 0.00072 0.00072 1.61873 A10 2.02196 0.00001 0.00000 0.00001 0.00001 2.02196 A11 1.70280 0.00000 0.00000 0.00062 0.00062 1.70342 A12 1.74141 -0.00002 0.00000 -0.00011 -0.00011 1.74130 A13 0.99775 0.00000 0.00000 -0.00033 -0.00034 0.99742 A14 1.27285 0.00000 0.00000 0.00108 0.00107 1.27392 A15 1.92330 0.00003 0.00000 0.00087 0.00087 1.92417 A16 1.87367 0.00003 0.00000 -0.00058 -0.00061 1.87305 A17 1.98165 -0.00005 0.00000 -0.00032 -0.00033 1.98132 A18 1.85487 0.00001 0.00000 0.00004 0.00003 1.85490 A19 1.92012 -0.00002 0.00000 -0.00007 -0.00006 1.92006 A20 1.90527 0.00001 0.00000 0.00005 0.00011 1.90538 A21 2.37707 -0.00006 0.00000 -0.01255 -0.01254 2.36454 A22 4.05704 0.00014 0.00000 0.00411 0.00410 4.06114 A23 1.55552 -0.00010 0.00000 -0.00835 -0.00834 1.54718 A24 1.90498 -0.00001 0.00000 0.00023 0.00023 1.90522 A25 1.92085 -0.00004 0.00000 -0.00067 -0.00067 1.92017 A26 1.98080 0.00005 0.00000 0.00044 0.00043 1.98123 A27 1.85539 0.00001 0.00000 -0.00022 -0.00022 1.85516 A28 1.87277 -0.00001 0.00000 0.00023 0.00023 1.87300 A29 1.92413 0.00000 0.00000 -0.00001 -0.00001 1.92412 A30 2.08859 -0.00001 0.00000 0.00053 0.00052 2.08912 A31 2.10230 0.00003 0.00000 0.00049 0.00049 2.10279 A32 1.61902 0.00003 0.00000 -0.00046 -0.00046 1.61856 A33 2.02368 -0.00004 0.00000 -0.00158 -0.00158 2.02210 A34 1.74199 -0.00002 0.00000 -0.00037 -0.00037 1.74163 A35 1.70035 0.00004 0.00000 0.00234 0.00234 1.70269 A36 1.56120 0.00000 0.00000 0.00275 0.00276 1.56397 A37 1.87585 0.00000 0.00000 -0.00037 -0.00039 1.87545 A38 1.74004 0.00000 0.00000 -0.00190 -0.00190 1.73814 A39 2.19908 -0.00001 0.00000 -0.00028 -0.00028 2.19880 A40 2.10240 -0.00009 0.00000 -0.00087 -0.00087 2.10153 A41 1.86660 0.00008 0.00000 0.00066 0.00066 1.86727 A42 1.87436 0.00003 0.00000 0.00055 0.00054 1.87490 A43 1.56606 -0.00002 0.00000 -0.00169 -0.00168 1.56437 A44 1.73569 0.00003 0.00000 0.00288 0.00287 1.73856 A45 2.31533 0.00003 0.00000 0.00031 0.00030 2.31563 A46 1.55997 0.00004 0.00000 0.00476 0.00475 1.56472 A47 2.19880 0.00001 0.00000 -0.00014 -0.00014 2.19866 A48 1.86779 -0.00005 0.00000 -0.00052 -0.00052 1.86728 A49 2.10154 0.00001 0.00000 -0.00001 -0.00002 2.10153 A50 2.35336 0.00005 0.00000 0.00024 0.00025 2.35361 A51 1.90346 -0.00010 0.00000 -0.00017 -0.00019 1.90327 A52 2.02637 0.00005 0.00000 -0.00007 -0.00006 2.02630 A53 1.07332 0.00005 0.00000 -0.00639 -0.00637 1.06695 A54 1.88350 -0.00001 0.00000 -0.00001 0.00001 1.88351 A55 1.40217 0.00010 0.00000 -0.00372 -0.00372 1.39845 A56 2.21038 -0.00004 0.00000 0.00373 0.00373 2.21411 A57 1.90324 0.00008 0.00000 0.00008 0.00006 1.90330 A58 2.35390 -0.00009 0.00000 -0.00042 -0.00042 2.35348 A59 2.02604 0.00001 0.00000 0.00035 0.00035 2.02640 D1 -0.00107 0.00000 0.00000 0.00065 0.00065 -0.00041 D2 2.97118 0.00000 0.00000 0.00154 0.00154 2.97272 D3 -2.97518 0.00003 0.00000 0.00170 0.00170 -2.97348 D4 -0.00294 0.00002 0.00000 0.00259 0.00259 -0.00034 D5 2.70988 -0.00001 0.00000 0.00150 0.00150 2.71138 D6 -0.02665 0.00006 0.00000 0.00344 0.00344 -0.02321 D7 -1.77682 -0.00002 0.00000 0.00090 0.00090 -1.77592 D8 -0.59985 -0.00003 0.00000 0.00046 0.00045 -0.59940 D9 2.94681 0.00003 0.00000 0.00239 0.00239 2.94920 D10 1.19664 -0.00004 0.00000 -0.00015 -0.00015 1.19649 D11 -2.94878 0.00002 0.00000 -0.00102 -0.00101 -2.94980 D12 0.59911 0.00000 0.00000 0.00035 0.00035 0.59946 D13 -1.19633 0.00002 0.00000 0.00017 0.00017 -1.19616 D14 0.02284 0.00002 0.00000 -0.00016 -0.00016 0.02268 D15 -2.71245 0.00000 0.00000 0.00121 0.00121 -2.71124 D16 1.77529 0.00002 0.00000 0.00103 0.00103 1.77632 D17 1.70452 0.00000 0.00000 0.00127 0.00127 1.70579 D18 1.33167 0.00000 0.00000 0.00257 0.00258 1.33424 D19 -1.82828 0.00001 0.00000 -0.00021 -0.00021 -1.82849 D20 -2.20113 0.00002 0.00000 0.00110 0.00110 -2.20003 D21 -2.72957 0.00002 0.00000 -0.00664 -0.00665 -2.73621 D22 1.54074 -0.00002 0.00000 -0.00682 -0.00679 1.53395 D23 -0.56673 -0.00002 0.00000 -0.00630 -0.00630 -0.57303 D24 0.80025 0.00001 0.00000 -0.00539 -0.00539 0.79486 D25 -1.21263 -0.00004 0.00000 -0.00557 -0.00554 -1.21817 D26 2.96309 -0.00004 0.00000 -0.00504 -0.00504 2.95804 D27 -1.00456 0.00001 0.00000 -0.00604 -0.00605 -1.01060 D28 -3.01744 -0.00003 0.00000 -0.00622 -0.00619 -3.02363 D29 1.15828 -0.00004 0.00000 -0.00569 -0.00569 1.15258 D30 1.04240 0.00000 0.00000 -0.00630 -0.00630 1.03610 D31 -1.18977 -0.00001 0.00000 -0.00562 -0.00562 -1.19539 D32 2.98470 -0.00003 0.00000 -0.00555 -0.00555 2.97915 D33 -3.12521 0.00001 0.00000 -0.00589 -0.00589 -3.13110 D34 0.92581 -0.00001 0.00000 -0.00521 -0.00521 0.92060 D35 -1.18291 -0.00002 0.00000 -0.00514 -0.00514 -1.18805 D36 -1.06604 0.00002 0.00000 -0.00575 -0.00574 -1.07178 D37 2.98498 0.00000 0.00000 -0.00506 -0.00506 2.97992 D38 0.87626 -0.00002 0.00000 -0.00500 -0.00499 0.87127 D39 0.02126 0.00001 0.00000 -0.00764 -0.00764 0.01362 D40 1.99051 -0.00001 0.00000 -0.00352 -0.00352 1.98699 D41 1.43493 -0.00012 0.00000 0.00049 0.00049 1.43542 D42 -2.82356 -0.00006 0.00000 0.00028 0.00022 -2.82333 D43 -0.76311 -0.00006 0.00000 0.00033 0.00033 -0.76278 D44 2.07822 0.00002 0.00000 0.00939 0.00938 2.08760 D45 -2.17505 0.00001 0.00000 0.00887 0.00886 -2.16619 D46 -0.00947 0.00002 0.00000 0.00865 0.00865 -0.00082 D47 -2.04040 0.00001 0.00000 0.01024 0.01024 -2.03017 D48 -0.01049 0.00000 0.00000 0.00972 0.00972 -0.00077 D49 2.15509 0.00000 0.00000 0.00951 0.00951 2.16459 D50 -0.01136 0.00001 0.00000 0.01029 0.01030 -0.00106 D51 2.01855 0.00000 0.00000 0.00977 0.00978 2.02834 D52 -2.09905 0.00001 0.00000 0.00955 0.00957 -2.08948 D53 -0.53830 -0.00009 0.00000 -0.00606 -0.00607 -0.54437 D54 1.87735 0.00001 0.00000 0.00818 0.00827 1.88562 D55 -2.52263 -0.00006 0.00000 -0.00645 -0.00647 -2.52909 D56 -0.70965 -0.00001 0.00000 -0.00152 -0.00152 -0.71117 D57 1.73263 -0.00006 0.00000 -0.00334 -0.00335 1.72928 D58 0.58062 0.00001 0.00000 -0.00643 -0.00642 0.57420 D59 -2.94840 -0.00004 0.00000 -0.00783 -0.00783 -2.95623 D60 -1.14559 -0.00001 0.00000 -0.00580 -0.00580 -1.15139 D61 -1.52534 0.00000 0.00000 -0.00714 -0.00714 -1.53248 D62 1.22883 -0.00004 0.00000 -0.00855 -0.00855 1.22028 D63 3.03163 -0.00002 0.00000 -0.00652 -0.00651 3.02512 D64 2.74442 -0.00001 0.00000 -0.00700 -0.00700 2.73742 D65 -0.78460 -0.00005 0.00000 -0.00841 -0.00841 -0.79301 D66 1.01821 -0.00003 0.00000 -0.00638 -0.00637 1.01184 D67 1.20087 0.00003 0.00000 -0.00533 -0.00533 1.19555 D68 -1.03004 0.00003 0.00000 -0.00602 -0.00602 -1.03606 D69 -2.97325 -0.00006 0.00000 -0.00586 -0.00586 -2.97910 D70 -2.97489 0.00002 0.00000 -0.00495 -0.00495 -2.97984 D71 1.07738 0.00002 0.00000 -0.00564 -0.00564 1.07174 D72 -0.86582 -0.00007 0.00000 -0.00547 -0.00548 -0.87130 D73 -0.91443 -0.00002 0.00000 -0.00606 -0.00606 -0.92049 D74 3.13784 -0.00002 0.00000 -0.00675 -0.00675 3.13108 D75 1.19464 -0.00011 0.00000 -0.00659 -0.00659 1.18804 D76 -0.00732 -0.00002 0.00000 0.00726 0.00726 -0.00006 D77 1.78662 -0.00001 0.00000 0.00540 0.00540 1.79202 D78 -1.85749 -0.00005 0.00000 0.00402 0.00403 -1.85347 D79 -1.79616 -0.00002 0.00000 0.00405 0.00405 -1.79212 D80 -1.80567 -0.00003 0.00000 0.00747 0.00747 -1.79821 D81 -0.00223 -0.00001 0.00000 0.00219 0.00219 -0.00004 D82 2.63685 -0.00005 0.00000 0.00081 0.00081 2.63766 D83 1.84786 0.00001 0.00000 0.00524 0.00524 1.85310 D84 1.83835 0.00001 0.00000 0.00866 0.00866 1.84701 D85 -2.64139 0.00003 0.00000 0.00338 0.00338 -2.63801 D86 -0.00231 -0.00001 0.00000 0.00200 0.00201 -0.00030 D87 1.94144 0.00004 0.00000 -0.00167 -0.00170 1.93975 D88 -1.20394 0.00002 0.00000 -0.00096 -0.00097 -1.20492 D89 2.78132 0.00000 0.00000 0.00205 0.00204 2.78335 D90 -2.68163 0.00002 0.00000 0.00023 0.00023 -2.68140 D91 0.45617 0.00001 0.00000 0.00095 0.00095 0.45712 D92 -0.82926 -0.00001 0.00000 0.00110 0.00109 -0.82816 D93 -0.00901 0.00001 0.00000 -0.00071 -0.00072 -0.00973 D94 3.12879 0.00000 0.00000 0.00000 0.00000 3.12879 D95 1.20991 -0.00001 0.00000 -0.00419 -0.00420 1.20571 D96 -1.93455 -0.00002 0.00000 -0.00424 -0.00425 -1.93880 D97 0.80363 0.00000 0.00000 -0.00482 -0.00482 0.79881 D98 -2.34083 -0.00002 0.00000 -0.00487 -0.00487 -2.34570 D99 -3.12580 0.00003 0.00000 -0.00262 -0.00263 -3.12843 D100 0.01292 0.00001 0.00000 -0.00267 -0.00268 0.01024 D101 -0.45311 -0.00001 0.00000 -0.00394 -0.00394 -0.45705 D102 2.68561 -0.00002 0.00000 -0.00399 -0.00399 2.68162 D103 1.59925 0.00007 0.00000 0.00326 0.00324 1.60249 D104 -0.01855 -0.00001 0.00000 0.00222 0.00222 -0.01633 D105 -1.54461 0.00006 0.00000 0.00322 0.00320 -1.54141 D106 3.12078 -0.00002 0.00000 0.00218 0.00218 3.12296 D107 0.01710 0.00000 0.00000 -0.00096 -0.00096 0.01614 D108 -3.12150 0.00001 0.00000 -0.00152 -0.00153 -3.12303 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.026648 0.001800 NO RMS Displacement 0.005160 0.001200 NO Predicted change in Energy=-5.167218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048841 1.572495 1.161943 2 6 0 0.821034 0.946521 1.407611 3 6 0 0.667226 -0.203050 2.185906 4 1 0 -0.325114 -0.492551 2.560513 5 6 0 1.753170 -1.070364 2.298824 6 1 0 1.626448 -2.069289 2.747265 7 6 0 3.137836 -0.521030 2.317139 8 1 0 3.872403 -1.306853 1.991176 9 1 0 3.388510 -0.279468 3.388141 10 6 0 3.305420 0.732144 1.469718 11 1 0 3.636447 1.582815 2.129269 12 1 0 4.125273 0.580094 0.715884 13 6 0 2.051868 1.161108 0.788522 14 1 0 2.164472 1.949325 0.026290 15 1 0 0.977118 0.036998 -1.069591 16 6 0 1.778437 -0.510742 -0.567975 17 6 0 1.622979 -1.671577 0.217332 18 1 0 0.680045 -2.180608 0.430655 19 6 0 2.888286 -2.446574 0.102921 20 8 0 3.291513 -3.507495 0.551864 21 8 0 3.784160 -1.744607 -0.728809 22 6 0 3.139753 -0.569694 -1.166303 23 8 0 3.780947 0.146131 -1.918735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099490 0.000000 3 C 2.171131 1.396752 0.000000 4 H 2.509330 2.171121 1.099490 0.000000 5 C 3.394767 2.393943 1.394367 2.172927 0.000000 6 H 4.310734 3.396833 2.172114 2.515864 1.102274 7 C 3.983997 2.889380 2.494443 3.471608 1.489766 8 H 4.935020 3.837850 3.395506 4.313511 2.154465 9 H 4.494564 3.466624 2.976003 3.810692 2.118127 10 C 3.471597 2.494392 2.889219 3.983778 2.519113 11 H 3.810142 2.975267 3.465372 4.493004 3.258042 12 H 4.313590 3.395696 3.838277 4.935501 3.294933 13 C 2.172938 1.394371 2.393918 3.394787 2.711032 14 H 2.516042 2.172208 3.396824 4.310810 3.801592 15 H 2.896565 2.643505 3.279012 3.892799 3.629701 16 C 3.266717 2.634991 2.985520 3.769973 2.921019 17 C 3.769784 2.985685 2.635397 3.267364 2.170488 18 H 3.892537 3.279216 2.644203 2.897616 2.423695 19 C 5.089318 4.181966 3.782240 4.492651 2.829211 20 O 6.110356 5.164671 4.525078 5.119038 3.370160 21 O 5.410176 4.537243 4.537317 5.410492 3.707572 22 C 4.491864 3.781587 4.181522 5.089245 3.765686 23 O 5.117849 4.523968 5.163843 6.109936 4.835240 6 7 8 9 10 6 H 0.000000 7 C 2.205993 0.000000 8 H 2.489436 1.123992 0.000000 9 H 2.592111 1.126160 1.800329 0.000000 10 C 3.507007 1.522056 2.179655 2.170394 0.000000 11 H 4.214247 2.170270 2.902572 2.261488 1.126156 12 H 4.170115 2.179799 2.291480 2.902175 1.124075 13 C 3.801725 2.519044 3.294170 3.258817 1.489775 14 H 4.882871 3.506862 4.168993 4.215190 2.206077 15 H 4.407546 4.055864 4.422318 5.078024 3.514585 16 C 3.666468 3.189350 3.401138 4.277461 2.833484 17 C 2.561005 2.833326 2.887810 3.887041 3.190133 18 H 2.504946 3.514791 3.659210 4.438112 4.056645 19 C 2.954173 2.944954 2.415151 3.967271 3.485166 20 O 3.108161 3.472576 2.692931 4.298143 4.337878 21 O 4.104172 3.345545 2.756398 4.387761 3.346193 22 C 4.455883 3.483782 3.324132 4.570456 2.944628 23 O 5.596562 4.336049 4.172161 5.338359 3.471476 11 12 13 14 15 11 H 0.000000 12 H 1.800571 0.000000 13 C 2.118096 2.154499 0.000000 14 H 2.592983 2.488991 1.102254 0.000000 15 H 4.437824 3.659748 2.423075 2.503549 0.000000 16 C 3.887198 2.888920 2.170237 2.560099 1.092589 17 C 4.277923 3.402947 2.921353 3.666148 2.234398 18 H 5.078283 4.424074 3.630018 4.407197 2.693839 19 C 4.571849 3.326647 3.766300 4.455750 3.345965 20 O 5.340266 4.174978 4.836174 5.596726 4.533097 21 O 4.388868 2.758211 3.707602 4.103499 3.342115 22 C 3.967467 2.415759 2.828517 2.952780 2.248204 23 O 4.297822 2.692230 3.368848 3.106063 2.931624 16 17 18 19 20 16 C 0.000000 17 C 1.410111 0.000000 18 H 2.234319 1.092586 0.000000 19 C 2.330089 1.488191 2.248217 0.000000 20 O 3.538922 2.503300 2.931737 1.220530 0.000000 21 O 2.360342 2.360343 3.342153 1.409653 2.233965 22 C 1.488171 2.330063 3.345965 2.279659 3.406729 23 O 2.503214 3.538880 4.533094 3.406766 4.437610 21 22 23 21 O 0.000000 22 C 1.409639 0.000000 23 O 2.234015 1.220528 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.915597 1.252958 -1.391494 2 6 0 -2.307088 0.697214 -0.663659 3 6 0 -2.306644 -0.699537 -0.662968 4 1 0 -2.915107 -1.256371 -1.390009 5 6 0 -1.370241 -1.356009 0.134811 6 1 0 -1.211771 -2.441991 0.032147 7 6 0 -0.964907 -0.760844 1.438990 8 1 0 0.046524 -1.144607 1.744099 9 1 0 -1.690685 -1.131055 2.216438 10 6 0 -0.966124 0.761211 1.438652 11 1 0 -1.693356 1.130432 2.215207 12 1 0 0.044489 1.146872 1.744379 13 6 0 -1.371354 1.355023 0.133812 14 1 0 -1.212976 2.440880 0.029910 15 1 0 -0.067025 1.346274 -1.908232 16 6 0 0.291548 0.704711 -1.099793 17 6 0 0.292339 -0.705399 -1.099512 18 1 0 -0.065580 -1.347564 -1.907758 19 6 0 1.425866 -1.139375 -0.238410 20 8 0 1.887611 -2.217991 0.097854 21 8 0 2.077287 0.000934 0.273905 22 6 0 1.424313 1.140283 -0.238532 23 8 0 1.884456 2.219619 0.097612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201455 0.8808458 0.6753783 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 470.5614299399 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002126 0.000076 0.001971 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197179446E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 1 0.000002722 0.000005335 0.000008158 2 6 0.000001995 -0.000000029 -0.000002572 3 6 -0.000003506 -0.000007869 -0.000010272 4 1 0.000000699 -0.000000699 -0.000000040 5 6 0.000011293 -0.000007133 0.000027174 6 1 0.000003134 -0.000004152 -0.000044293 7 6 0.000003008 -0.000002603 0.000013156 8 1 0.000015446 -0.000028570 0.000011472 9 1 -0.000006486 0.000023056 -0.000002924 10 6 -0.000001913 0.000011236 -0.000009852 11 1 0.000006458 -0.000001415 -0.000001538 12 1 -0.000016776 0.000022958 0.000028780 13 6 0.000016091 -0.000008760 -0.000007216 14 1 0.000002324 0.000000646 0.000004377 15 1 -0.000001511 -0.000011888 -0.000006279 16 6 -0.000017858 0.000011879 -0.000008033 17 6 -0.000039006 -0.000005067 0.000010498 18 1 0.000007417 0.000001462 0.000013973 19 6 0.000004010 0.000020623 0.000005468 20 8 -0.000000743 -0.000000103 -0.000001276 21 8 -0.000002670 0.000005919 -0.000007133 22 6 -0.000005590 -0.000026932 -0.000015007 23 8 0.000021466 0.000002106 -0.000006620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044293 RMS 0.000013272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034434 RMS 0.000006388 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 12 13 14 15 16 17 18 19 21 22 23 24 25 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 --- -0.04078 0.00048 0.00331 0.00582 0.00716 Eigenvalues --- 0.00937 0.01044 0.01136 0.01350 0.01493 Eigenvalues --- 0.01686 0.01721 0.01908 0.02271 0.02305 Eigenvalues --- 0.02435 0.02642 0.02852 0.03013 0.03176 Eigenvalues --- 0.03328 0.03373 0.03773 0.03970 0.04176 Eigenvalues --- 0.04227 0.04309 0.05179 0.06312 0.07007 Eigenvalues --- 0.07941 0.08315 0.08579 0.10549 0.10764 Eigenvalues --- 0.11024 0.11768 0.14083 0.14666 0.19299 Eigenvalues --- 0.22731 0.25552 0.27901 0.29031 0.30696 Eigenvalues --- 0.31030 0.31895 0.32544 0.32908 0.34178 Eigenvalues --- 0.34434 0.35316 0.36111 0.36561 0.37760 Eigenvalues --- 0.40598 0.42504 0.46603 0.48626 0.50250 Eigenvalues --- 0.63615 1.16686 1.180901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 R9 D101 D85 1 0.56930 0.38052 0.22843 0.16944 -0.16319 D102 D5 D8 D58 D15 1 0.14979 0.14698 0.14258 -0.13813 -0.13320 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00272 0.00087 0.00000 -0.04078 2 R2 -0.02873 0.09638 0.00000 0.00048 3 R3 0.05046 -0.10371 0.00001 0.00331 4 R4 -0.00272 0.00063 0.00000 0.00582 5 R5 0.05272 -0.09569 0.00000 0.00716 6 R6 0.01298 -0.01153 -0.00001 0.00937 7 R7 0.01908 -0.01527 0.00000 0.01044 8 R8 -0.26618 0.38052 0.00001 0.01136 9 R9 -0.07198 0.22843 0.00000 0.01350 10 R10 0.07667 0.04293 0.00000 0.01493 11 R11 0.00999 0.00381 -0.00001 0.01686 12 R12 -0.00295 0.00264 0.00000 0.01721 13 R13 0.00848 0.00500 0.00000 0.01908 14 R14 0.25341 0.01351 0.00000 0.02271 15 R15 0.21718 0.00159 0.00000 0.02305 16 R16 -0.00267 0.00083 0.00000 0.02435 17 R17 -0.00241 -0.00434 0.00000 0.02642 18 R18 0.03206 -0.01040 0.00000 0.02852 19 R19 0.00694 -0.00275 0.00001 0.03013 20 R20 -0.41887 0.56930 0.00000 0.03176 21 R21 0.01225 -0.00622 -0.00001 0.03328 22 R22 0.05836 -0.12359 0.00000 0.03373 23 R23 0.00182 0.02215 0.00000 0.03773 24 R24 0.01103 -0.00576 0.00000 0.03970 25 R25 0.00807 0.00992 -0.00001 0.04176 26 R26 0.00015 -0.00334 0.00001 0.04227 27 R27 -0.00323 0.00141 -0.00001 0.04309 28 R28 -0.00054 0.00496 0.00000 0.05179 29 R29 0.00015 -0.00490 0.00002 0.06312 30 A1 0.02422 -0.03735 -0.00002 0.07007 31 A2 -0.00685 0.01827 -0.00002 0.07941 32 A3 -0.01271 0.01897 0.00000 0.08315 33 A4 0.02277 -0.03892 0.00001 0.08579 34 A5 -0.01040 0.01450 0.00002 0.10549 35 A6 -0.00739 0.02100 -0.00001 0.10764 36 A7 -0.00734 0.01379 0.00000 0.11024 37 A8 -0.03837 0.02868 -0.00001 0.11768 38 A9 0.02180 -0.01468 -0.00001 0.14083 39 A10 -0.01318 0.00430 0.00000 0.14666 40 A11 0.09242 -0.06256 -0.00001 0.19299 41 A12 0.03581 -0.04166 0.00000 0.22731 42 A13 -0.09656 0.08349 0.00004 0.25552 43 A14 -0.08427 0.05750 0.00001 0.27901 44 A15 -0.00406 0.00614 0.00000 0.29031 45 A16 -0.00495 -0.00620 0.00001 0.30696 46 A17 -0.01802 0.01705 -0.00001 0.31030 47 A18 -0.00217 -0.00990 -0.00001 0.31895 48 A19 0.01092 0.00858 -0.00003 0.32544 49 A20 0.01920 -0.01826 0.00001 0.32908 50 A21 -0.02039 0.01158 0.00001 0.34178 51 A22 0.08491 -0.06208 0.00000 0.34434 52 A23 -0.05286 0.04558 0.00001 0.35316 53 A24 0.00466 -0.00990 -0.00001 0.36111 54 A25 -0.00176 0.00575 0.00000 0.36561 55 A26 -0.00629 0.01605 0.00002 0.37760 56 A27 0.00646 0.00275 -0.00002 0.40598 57 A28 -0.00015 -0.01255 -0.00002 0.42504 58 A29 -0.00191 -0.00352 0.00000 0.46603 59 A30 -0.05161 0.03804 -0.00001 0.48626 60 A31 -0.01631 0.01042 0.00000 0.50250 61 A32 0.06389 -0.06582 0.00000 0.63615 62 A33 0.00928 0.01226 0.00002 1.16686 63 A34 0.08433 -0.08715 0.00000 1.18090 64 A35 -0.00061 -0.00093 0.000001000.00000 65 A36 0.10395 -0.05366 0.000001000.00000 66 A37 -0.01388 -0.00028 0.000001000.00000 67 A38 0.06198 -0.03962 0.000001000.00000 68 A39 -0.04717 0.03235 0.000001000.00000 69 A40 -0.02692 0.00679 0.000001000.00000 70 A41 -0.00554 0.00876 0.000001000.00000 71 A42 0.04279 -0.02039 0.000001000.00000 72 A43 0.07044 -0.09834 0.000001000.00000 73 A44 0.04176 -0.03608 0.000001000.00000 74 A45 0.04695 -0.04131 0.000001000.00000 75 A46 0.02988 -0.02760 0.000001000.00000 76 A47 -0.05204 0.03784 0.000001000.00000 77 A48 -0.00838 0.02844 0.000001000.00000 78 A49 -0.01970 0.01458 0.000001000.00000 79 A50 -0.00102 0.00601 0.000001000.00000 80 A51 -0.00166 -0.01516 0.000001000.00000 81 A52 0.00267 0.00911 0.000001000.00000 82 A53 -0.03789 0.01119 0.000001000.00000 83 A54 0.01713 -0.01232 0.000001000.00000 84 A55 -0.03533 0.00876 0.000001000.00000 85 A56 0.02565 -0.02271 0.000001000.00000 86 A57 -0.00140 -0.00941 0.000001000.00000 87 A58 -0.00208 0.01487 0.000001000.00000 88 A59 0.00348 -0.00547 0.000001000.00000 89 D1 -0.00659 0.00446 0.000001000.00000 90 D2 0.02561 -0.01609 0.000001000.00000 91 D3 -0.03670 0.00327 0.000001000.00000 92 D4 -0.00450 -0.01728 0.000001000.00000 93 D5 -0.15929 0.14698 0.000001000.00000 94 D6 0.00331 -0.02639 0.000001000.00000 95 D7 -0.03222 0.01304 0.000001000.00000 96 D8 -0.12595 0.14258 0.000001000.00000 97 D9 0.03665 -0.03079 0.000001000.00000 98 D10 0.00112 0.00864 0.000001000.00000 99 D11 -0.04076 0.02559 0.000001000.00000 100 D12 0.12736 -0.10653 0.000001000.00000 101 D13 0.07953 -0.05439 0.000001000.00000 102 D14 -0.00540 -0.00107 0.000001000.00000 103 D15 0.16272 -0.13320 0.000001000.00000 104 D16 0.11489 -0.08106 0.000001000.00000 105 D17 0.08070 -0.05263 0.000001000.00000 106 D18 0.07030 -0.04090 0.000001000.00000 107 D19 -0.08697 0.08000 0.000001000.00000 108 D20 -0.09737 0.09173 0.000001000.00000 109 D21 -0.10194 0.07104 0.000001000.00000 110 D22 -0.09451 0.08304 0.000001000.00000 111 D23 -0.10399 0.09966 0.000001000.00000 112 D24 0.05699 -0.05700 0.000001000.00000 113 D25 0.06442 -0.04501 0.000001000.00000 114 D26 0.05494 -0.02839 0.000001000.00000 115 D27 -0.06466 0.03609 0.000001000.00000 116 D28 -0.05723 0.04809 0.000001000.00000 117 D29 -0.06671 0.06470 0.000001000.00000 118 D30 -0.01250 -0.00554 0.000001000.00000 119 D31 0.00566 -0.00279 0.000001000.00000 120 D32 0.00820 0.00476 0.000001000.00000 121 D33 -0.00327 -0.00279 0.000001000.00000 122 D34 0.01489 -0.00003 0.000001000.00000 123 D35 0.01743 0.00751 0.000001000.00000 124 D36 0.01624 -0.02504 0.000001000.00000 125 D37 0.03440 -0.02229 0.000001000.00000 126 D38 0.03694 -0.01474 0.000001000.00000 127 D39 -0.00384 -0.00405 0.000001000.00000 128 D40 0.03229 -0.00736 0.000001000.00000 129 D41 -0.02705 0.02032 0.000001000.00000 130 D42 -0.03613 0.01063 0.000001000.00000 131 D43 -0.00884 -0.01216 0.000001000.00000 132 D44 -0.02446 0.00726 0.000001000.00000 133 D45 -0.01498 0.00812 0.000001000.00000 134 D46 -0.02346 0.01971 0.000001000.00000 135 D47 -0.03460 0.03447 0.000001000.00000 136 D48 -0.02512 0.03532 0.000001000.00000 137 D49 -0.03360 0.04691 0.000001000.00000 138 D50 -0.01993 0.01685 0.000001000.00000 139 D51 -0.01044 0.01770 0.000001000.00000 140 D52 -0.01892 0.02929 0.000001000.00000 141 D53 -0.01473 0.00317 0.000001000.00000 142 D54 -0.04103 -0.00358 0.000001000.00000 143 D55 -0.01271 -0.00125 0.000001000.00000 144 D56 0.07612 -0.06744 0.000001000.00000 145 D57 0.05530 -0.05238 0.000001000.00000 146 D58 0.13667 -0.13813 0.000001000.00000 147 D59 -0.02364 0.02671 0.000001000.00000 148 D60 0.02387 -0.01777 0.000001000.00000 149 D61 0.13483 -0.12700 0.000001000.00000 150 D62 -0.02548 0.03785 0.000001000.00000 151 D63 0.02203 -0.00664 0.000001000.00000 152 D64 0.12824 -0.12145 0.000001000.00000 153 D65 -0.03207 0.04340 0.000001000.00000 154 D66 0.01544 -0.00109 0.000001000.00000 155 D67 -0.00976 0.00740 0.000001000.00000 156 D68 0.00334 -0.00621 0.000001000.00000 157 D69 -0.01140 0.00030 0.000001000.00000 158 D70 -0.03477 0.01758 0.000001000.00000 159 D71 -0.02167 0.00397 0.000001000.00000 160 D72 -0.03641 0.01048 0.000001000.00000 161 D73 -0.00484 0.00904 0.000001000.00000 162 D74 0.00826 -0.00457 0.000001000.00000 163 D75 -0.00648 0.00194 0.000001000.00000 164 D76 0.00170 0.00666 0.000001000.00000 165 D77 0.10483 -0.12213 0.000001000.00000 166 D78 -0.05931 0.04378 0.000001000.00000 167 D79 -0.10211 0.06243 0.000001000.00000 168 D80 -0.10053 0.06455 0.000001000.00000 169 D81 0.00101 -0.06636 0.000001000.00000 170 D82 -0.16313 0.09955 0.000001000.00000 171 D83 0.06346 -0.03440 0.000001000.00000 172 D84 0.06505 -0.03228 0.000001000.00000 173 D85 0.16659 -0.16319 0.000001000.00000 174 D86 0.00245 0.00272 0.000001000.00000 175 D87 0.01072 -0.00519 0.000001000.00000 176 D88 0.01040 -0.00716 0.000001000.00000 177 D89 0.16105 -0.10781 0.000001000.00000 178 D90 0.16495 -0.09100 0.000001000.00000 179 D91 0.16462 -0.09297 0.000001000.00000 180 D92 -0.00092 -0.00865 0.000001000.00000 181 D93 0.00297 0.00815 0.000001000.00000 182 D94 0.00264 0.00618 0.000001000.00000 183 D95 -0.06326 0.03474 0.000001000.00000 184 D96 -0.06768 0.01509 0.000001000.00000 185 D97 -0.06394 0.05510 0.000001000.00000 186 D98 -0.06836 0.03545 0.000001000.00000 187 D99 -0.00268 0.00689 0.000001000.00000 188 D100 -0.00710 -0.01276 0.000001000.00000 189 D101 -0.16730 0.16944 0.000001000.00000 190 D102 -0.17172 0.14979 0.000001000.00000 191 D103 -0.01874 0.02067 0.000001000.00000 192 D104 0.00873 0.01811 0.000001000.00000 193 D105 -0.02223 0.00516 0.000001000.00000 194 D106 0.00523 0.00260 0.000001000.00000 195 D107 -0.00719 -0.01634 0.000001000.00000 196 D108 -0.00693 -0.01482 0.000001000.00000 RFO step: Lambda0=2.384540829D-11 Lambda=-1.27920949D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056751 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 R2 2.63948 0.00000 0.00000 -0.00001 -0.00001 2.63946 R3 2.63498 0.00000 0.00000 -0.00002 -0.00002 2.63496 R4 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R5 2.63497 0.00000 0.00000 0.00006 0.00006 2.63503 R6 2.08300 0.00000 0.00000 -0.00002 -0.00002 2.08297 R7 2.81525 0.00000 0.00000 -0.00002 -0.00002 2.81523 R8 4.10163 0.00000 0.00000 -0.00045 -0.00045 4.10117 R9 4.83960 -0.00001 0.00000 -0.00079 -0.00079 4.83881 R10 4.73366 -0.00001 0.00000 -0.00148 -0.00148 4.73218 R11 2.12404 0.00002 0.00000 -0.00004 -0.00004 2.12400 R12 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R13 2.87627 0.00001 0.00000 0.00002 0.00002 2.87629 R14 5.20884 0.00001 0.00000 0.00397 0.00397 5.21280 R15 6.28170 0.00002 0.00000 0.00471 0.00471 6.28641 R16 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R17 2.12419 -0.00003 0.00000 -0.00003 -0.00003 2.12417 R18 2.81527 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R19 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R20 4.10115 0.00002 0.00000 0.00036 0.00036 4.10152 R21 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R22 2.66472 0.00001 0.00000 0.00001 0.00002 2.66474 R23 2.81224 0.00002 0.00000 0.00020 0.00020 2.81244 R24 2.06469 0.00000 0.00000 0.00002 0.00002 2.06471 R25 2.81227 0.00000 0.00000 0.00006 0.00006 2.81233 R26 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 R27 2.66386 -0.00001 0.00000 0.00000 0.00000 2.66386 R28 2.66383 -0.00001 0.00000 0.00001 0.00001 2.66384 R29 2.30646 0.00002 0.00000 -0.00001 -0.00001 2.30646 A1 2.10129 0.00000 0.00000 -0.00002 -0.00002 2.10127 A2 2.10778 0.00000 0.00000 -0.00001 -0.00001 2.10778 A3 2.06152 0.00000 0.00000 0.00002 0.00002 2.06154 A4 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A5 2.06156 0.00000 0.00000 -0.00002 -0.00002 2.06154 A6 2.10777 0.00000 0.00000 0.00001 0.00001 2.10778 A7 2.10262 0.00000 0.00000 0.00011 0.00011 2.10273 A8 2.08921 0.00000 0.00000 -0.00020 -0.00020 2.08901 A9 1.61873 -0.00001 0.00000 0.00006 0.00006 1.61879 A10 2.02196 0.00000 0.00000 0.00003 0.00003 2.02200 A11 1.70342 0.00000 0.00000 -0.00021 -0.00021 1.70321 A12 1.74130 0.00001 0.00000 0.00029 0.00029 1.74159 A13 0.99742 0.00000 0.00000 0.00013 0.00013 0.99754 A14 1.27392 0.00000 0.00000 0.00031 0.00031 1.27423 A15 1.92417 -0.00001 0.00000 -0.00004 -0.00004 1.92413 A16 1.87305 0.00000 0.00000 -0.00007 -0.00007 1.87298 A17 1.98132 0.00000 0.00000 0.00000 0.00000 1.98132 A18 1.85490 0.00001 0.00000 0.00005 0.00005 1.85495 A19 1.92006 0.00001 0.00000 0.00017 0.00017 1.92023 A20 1.90538 -0.00001 0.00000 -0.00011 -0.00011 1.90527 A21 2.36454 0.00000 0.00000 -0.00156 -0.00156 2.36298 A22 4.06114 0.00000 0.00000 0.00061 0.00061 4.06175 A23 1.54718 0.00000 0.00000 -0.00108 -0.00108 1.54610 A24 1.90522 0.00000 0.00000 -0.00004 -0.00004 1.90518 A25 1.92017 0.00000 0.00000 0.00007 0.00007 1.92024 A26 1.98123 0.00000 0.00000 0.00001 0.00001 1.98123 A27 1.85516 -0.00001 0.00000 -0.00006 -0.00006 1.85510 A28 1.87300 0.00001 0.00000 0.00005 0.00005 1.87306 A29 1.92412 0.00000 0.00000 -0.00003 -0.00003 1.92409 A30 2.08912 0.00000 0.00000 0.00010 0.00010 2.08922 A31 2.10279 0.00000 0.00000 -0.00002 -0.00002 2.10277 A32 1.61856 -0.00001 0.00000 -0.00017 -0.00017 1.61839 A33 2.02210 0.00000 0.00000 0.00009 0.00009 2.02219 A34 1.74163 0.00001 0.00000 -0.00002 -0.00002 1.74160 A35 1.70269 0.00000 0.00000 -0.00022 -0.00022 1.70247 A36 1.56397 0.00001 0.00000 0.00006 0.00006 1.56403 A37 1.87545 -0.00001 0.00000 -0.00024 -0.00024 1.87521 A38 1.73814 0.00000 0.00000 -0.00016 -0.00016 1.73798 A39 2.19880 0.00000 0.00000 0.00008 0.00008 2.19888 A40 2.10153 0.00000 0.00000 0.00010 0.00010 2.10163 A41 1.86727 -0.00001 0.00000 -0.00001 -0.00001 1.86726 A42 1.87490 0.00000 0.00000 0.00024 0.00024 1.87514 A43 1.56437 0.00000 0.00000 -0.00016 -0.00016 1.56421 A44 1.73856 0.00000 0.00000 0.00005 0.00005 1.73861 A45 2.31563 0.00000 0.00000 0.00033 0.00033 2.31596 A46 1.56472 0.00000 0.00000 0.00018 0.00018 1.56490 A47 2.19866 0.00000 0.00000 0.00001 0.00001 2.19867 A48 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86726 A49 2.10153 0.00000 0.00000 -0.00006 -0.00006 2.10146 A50 2.35361 0.00000 0.00000 -0.00003 -0.00003 2.35358 A51 1.90327 0.00001 0.00000 0.00004 0.00004 1.90331 A52 2.02630 0.00000 0.00000 -0.00001 -0.00001 2.02630 A53 1.06695 0.00000 0.00000 -0.00067 -0.00067 1.06628 A54 1.88351 0.00000 0.00000 0.00001 0.00001 1.88352 A55 1.39845 0.00000 0.00000 -0.00039 -0.00039 1.39805 A56 2.21411 -0.00001 0.00000 0.00051 0.00051 2.21462 A57 1.90330 0.00000 0.00000 -0.00003 -0.00003 1.90327 A58 2.35348 0.00001 0.00000 0.00004 0.00004 2.35353 A59 2.02640 -0.00001 0.00000 -0.00001 -0.00001 2.02638 D1 -0.00041 0.00000 0.00000 0.00030 0.00030 -0.00011 D2 2.97272 0.00000 0.00000 0.00022 0.00022 2.97294 D3 -2.97348 0.00000 0.00000 0.00034 0.00034 -2.97314 D4 -0.00034 0.00000 0.00000 0.00025 0.00025 -0.00009 D5 2.71138 -0.00001 0.00000 0.00008 0.00008 2.71146 D6 -0.02321 0.00000 0.00000 -0.00040 -0.00040 -0.02361 D7 -1.77592 0.00000 0.00000 -0.00003 -0.00003 -1.77595 D8 -0.59940 -0.00001 0.00000 0.00004 0.00004 -0.59935 D9 2.94920 0.00000 0.00000 -0.00043 -0.00043 2.94877 D10 1.19649 0.00000 0.00000 -0.00006 -0.00006 1.19642 D11 -2.94980 0.00000 0.00000 0.00007 0.00007 -2.94972 D12 0.59946 0.00000 0.00000 0.00022 0.00022 0.59968 D13 -1.19616 -0.00001 0.00000 -0.00012 -0.00012 -1.19628 D14 0.02268 0.00000 0.00000 -0.00001 -0.00001 0.02267 D15 -2.71124 0.00000 0.00000 0.00013 0.00013 -2.71111 D16 1.77632 0.00000 0.00000 -0.00021 -0.00021 1.77611 D17 1.70579 -0.00001 0.00000 -0.00004 -0.00004 1.70575 D18 1.33424 -0.00001 0.00000 0.00002 0.00002 1.33427 D19 -1.82849 -0.00001 0.00000 -0.00023 -0.00023 -1.82872 D20 -2.20003 -0.00001 0.00000 -0.00017 -0.00017 -2.20020 D21 -2.73621 0.00000 0.00000 -0.00121 -0.00121 -2.73742 D22 1.53395 -0.00001 0.00000 -0.00121 -0.00121 1.53274 D23 -0.57303 0.00000 0.00000 -0.00103 -0.00103 -0.57405 D24 0.79486 0.00000 0.00000 -0.00110 -0.00110 0.79376 D25 -1.21817 -0.00001 0.00000 -0.00110 -0.00109 -1.21926 D26 2.95804 0.00000 0.00000 -0.00091 -0.00091 2.95713 D27 -1.01060 0.00000 0.00000 -0.00102 -0.00102 -1.01162 D28 -3.02363 -0.00001 0.00000 -0.00102 -0.00102 -3.02465 D29 1.15258 0.00000 0.00000 -0.00084 -0.00084 1.15175 D30 1.03610 0.00000 0.00000 -0.00060 -0.00060 1.03550 D31 -1.19539 0.00000 0.00000 -0.00060 -0.00060 -1.19599 D32 2.97915 0.00000 0.00000 -0.00051 -0.00051 2.97863 D33 -3.13110 0.00000 0.00000 -0.00050 -0.00050 -3.13160 D34 0.92060 0.00000 0.00000 -0.00051 -0.00051 0.92010 D35 -1.18805 0.00000 0.00000 -0.00042 -0.00042 -1.18847 D36 -1.07178 0.00001 0.00000 -0.00045 -0.00045 -1.07223 D37 2.97992 0.00000 0.00000 -0.00046 -0.00046 2.97946 D38 0.87127 0.00000 0.00000 -0.00037 -0.00037 0.87090 D39 0.01362 0.00001 0.00000 -0.00065 -0.00065 0.01297 D40 1.98699 0.00000 0.00000 -0.00036 -0.00036 1.98663 D41 1.43542 0.00000 0.00000 -0.00003 -0.00003 1.43539 D42 -2.82333 0.00000 0.00000 -0.00010 -0.00010 -2.82344 D43 -0.76278 0.00000 0.00000 -0.00011 -0.00011 -0.76289 D44 2.08760 0.00000 0.00000 0.00132 0.00132 2.08893 D45 -2.16619 0.00000 0.00000 0.00126 0.00126 -2.16493 D46 -0.00082 -0.00001 0.00000 0.00128 0.00128 0.00045 D47 -2.03017 0.00000 0.00000 0.00140 0.00140 -2.02877 D48 -0.00077 -0.00001 0.00000 0.00134 0.00134 0.00057 D49 2.16459 -0.00001 0.00000 0.00135 0.00135 2.16595 D50 -0.00106 0.00001 0.00000 0.00149 0.00149 0.00043 D51 2.02834 0.00000 0.00000 0.00143 0.00143 2.02976 D52 -2.08948 0.00000 0.00000 0.00144 0.00144 -2.08804 D53 -0.54437 0.00001 0.00000 -0.00048 -0.00048 -0.54485 D54 1.88562 0.00000 0.00000 0.00101 0.00101 1.88664 D55 -2.52909 0.00000 0.00000 -0.00061 -0.00061 -2.52970 D56 -0.71117 0.00000 0.00000 -0.00003 -0.00003 -0.71120 D57 1.72928 0.00001 0.00000 -0.00003 -0.00003 1.72925 D58 0.57420 0.00001 0.00000 -0.00087 -0.00087 0.57333 D59 -2.95623 0.00000 0.00000 -0.00044 -0.00044 -2.95666 D60 -1.15139 0.00001 0.00000 -0.00068 -0.00068 -1.15207 D61 -1.53248 0.00000 0.00000 -0.00086 -0.00086 -1.53334 D62 1.22028 0.00000 0.00000 -0.00043 -0.00043 1.21985 D63 3.02512 0.00000 0.00000 -0.00068 -0.00068 3.02445 D64 2.73742 0.00001 0.00000 -0.00080 -0.00080 2.73662 D65 -0.79301 0.00000 0.00000 -0.00037 -0.00037 -0.79337 D66 1.01184 0.00001 0.00000 -0.00061 -0.00061 1.01123 D67 1.19555 0.00000 0.00000 -0.00058 -0.00058 1.19497 D68 -1.03606 0.00000 0.00000 -0.00064 -0.00064 -1.03670 D69 -2.97910 0.00001 0.00000 -0.00049 -0.00049 -2.97959 D70 -2.97984 0.00000 0.00000 -0.00052 -0.00052 -2.98036 D71 1.07174 0.00000 0.00000 -0.00058 -0.00058 1.07116 D72 -0.87130 0.00001 0.00000 -0.00043 -0.00043 -0.87173 D73 -0.92049 0.00000 0.00000 -0.00050 -0.00050 -0.92099 D74 3.13108 0.00000 0.00000 -0.00055 -0.00055 3.13053 D75 1.18804 0.00001 0.00000 -0.00040 -0.00040 1.18764 D76 -0.00006 0.00000 0.00000 0.00072 0.00072 0.00066 D77 1.79202 0.00000 0.00000 0.00071 0.00071 1.79273 D78 -1.85347 0.00000 0.00000 0.00056 0.00056 -1.85291 D79 -1.79212 0.00000 0.00000 0.00079 0.00079 -1.79132 D80 -1.79821 -0.00001 0.00000 0.00108 0.00108 -1.79713 D81 -0.00004 0.00000 0.00000 0.00079 0.00079 0.00075 D82 2.63766 0.00000 0.00000 0.00064 0.00064 2.63830 D83 1.85310 0.00000 0.00000 0.00043 0.00043 1.85354 D84 1.84701 0.00000 0.00000 0.00072 0.00072 1.84773 D85 -2.63801 0.00000 0.00000 0.00043 0.00043 -2.63758 D86 -0.00030 0.00000 0.00000 0.00028 0.00028 -0.00003 D87 1.93975 -0.00001 0.00000 -0.00055 -0.00055 1.93920 D88 -1.20492 0.00000 0.00000 -0.00053 -0.00053 -1.20545 D89 2.78335 0.00000 0.00000 -0.00017 -0.00017 2.78318 D90 -2.68140 0.00000 0.00000 -0.00055 -0.00055 -2.68195 D91 0.45712 0.00001 0.00000 -0.00054 -0.00054 0.45659 D92 -0.82816 0.00000 0.00000 0.00016 0.00016 -0.82800 D93 -0.00973 0.00000 0.00000 -0.00022 -0.00022 -0.00995 D94 3.12879 0.00000 0.00000 -0.00020 -0.00020 3.12859 D95 1.20571 0.00000 0.00000 -0.00049 -0.00049 1.20522 D96 -1.93880 0.00000 0.00000 -0.00053 -0.00053 -1.93933 D97 0.79881 0.00000 0.00000 -0.00064 -0.00064 0.79817 D98 -2.34570 0.00000 0.00000 -0.00068 -0.00068 -2.34638 D99 -3.12843 0.00000 0.00000 -0.00021 -0.00021 -3.12864 D100 0.01024 0.00000 0.00000 -0.00025 -0.00025 0.00999 D101 -0.45705 0.00000 0.00000 -0.00033 -0.00033 -0.45738 D102 2.68162 0.00000 0.00000 -0.00036 -0.00036 2.68125 D103 1.60249 0.00001 0.00000 0.00050 0.00050 1.60299 D104 -0.01633 0.00000 0.00000 0.00011 0.00011 -0.01622 D105 -1.54141 0.00001 0.00000 0.00047 0.00047 -1.54094 D106 3.12296 0.00000 0.00000 0.00008 0.00008 3.12304 D107 0.01614 0.00000 0.00000 0.00006 0.00006 0.01620 D108 -3.12303 0.00000 0.00000 0.00005 0.00005 -3.12298 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003362 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-6.392046D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048445 1.572858 1.162116 2 6 0 0.821273 0.946629 1.407693 3 6 0 0.667139 -0.203066 2.185728 4 1 0 -0.325338 -0.492556 2.559972 5 6 0 1.752987 -1.070538 2.298730 6 1 0 1.626160 -2.069575 2.746860 7 6 0 3.137579 -0.521068 2.317726 8 1 0 3.872431 -1.307091 1.992955 9 1 0 3.387308 -0.278683 3.388770 10 6 0 3.305661 0.731623 1.469668 11 1 0 3.637471 1.582358 2.128746 12 1 0 4.125165 0.578801 0.715632 13 6 0 2.052167 1.161048 0.788684 14 1 0 2.164861 1.949143 0.026346 15 1 0 0.976474 0.037010 -1.069220 16 6 0 1.778069 -0.510731 -0.568073 17 6 0 1.623161 -1.671535 0.217403 18 1 0 0.680461 -2.180992 0.430812 19 6 0 2.888783 -2.446061 0.102908 20 8 0 3.292522 -3.506688 0.552086 21 8 0 3.784184 -1.744040 -0.729286 22 6 0 3.139286 -0.569443 -1.166919 23 8 0 3.780029 0.146328 -1.919779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099491 0.000000 3 C 2.171116 1.396744 0.000000 4 H 2.509304 2.171110 1.099487 0.000000 5 C 3.394788 2.393950 1.394397 2.172957 0.000000 6 H 4.310804 3.396866 2.172199 2.516001 1.102262 7 C 3.983805 2.889215 2.494318 3.471496 1.489756 8 H 4.935348 3.838144 3.395575 4.313495 2.154414 9 H 4.493394 3.465630 2.975290 3.810037 2.118072 10 C 3.471641 2.494444 2.889322 3.983909 2.519112 11 H 3.810570 2.975742 3.466101 4.493893 3.258532 12 H 4.313528 3.395578 3.838026 4.935218 3.294503 13 C 2.172927 1.394362 2.393918 3.394760 2.711037 14 H 2.516007 2.172183 3.396779 4.310713 3.801557 15 H 2.896230 2.643216 3.278416 3.891811 3.629424 16 C 3.266658 2.634959 2.985338 3.769525 2.921056 17 C 3.769991 2.985732 2.635276 3.267150 2.170247 18 H 3.893263 3.279655 2.644257 2.897545 2.423331 19 C 5.089297 4.181794 3.782178 4.492652 2.829086 20 O 6.110318 5.164413 4.524969 5.119132 3.369831 21 O 5.410014 4.537093 4.537386 5.410508 3.707862 22 C 4.491713 3.781571 4.181624 5.089130 3.766117 23 O 5.117645 4.524023 5.164044 6.109860 4.835854 6 7 8 9 10 6 H 0.000000 7 C 2.205995 0.000000 8 H 2.489074 1.123973 0.000000 9 H 2.592486 1.126167 1.800352 0.000000 10 C 3.506943 1.522067 2.179773 2.170331 0.000000 11 H 4.214742 2.170255 2.902164 2.261352 1.126158 12 H 4.169510 2.179850 2.291728 2.902651 1.124061 13 C 3.801692 2.519048 3.294744 3.258201 1.489762 14 H 4.882775 3.506928 4.169700 4.214674 2.206118 15 H 4.407069 4.056257 4.423809 5.077938 3.514762 16 C 3.666313 3.190017 3.402852 4.277862 2.833614 17 C 2.560585 2.833441 2.888706 3.887136 3.189693 18 H 2.504164 3.514714 3.659598 4.437940 4.056380 19 C 2.954055 2.944981 2.416008 3.967738 3.484178 20 O 3.107907 3.472091 2.692699 4.298346 4.336521 21 O 4.104464 3.346346 2.758497 4.388983 3.345637 22 C 4.456188 3.484980 3.326624 4.571691 2.944834 23 O 5.597044 4.337581 4.174979 5.339997 3.472168 11 12 13 14 15 11 H 0.000000 12 H 1.800518 0.000000 13 C 2.118126 2.154453 0.000000 14 H 2.592913 2.489125 1.102249 0.000000 15 H 4.438016 3.659711 2.423301 2.503753 0.000000 16 C 3.887317 2.888570 2.170430 2.560063 1.092577 17 C 4.277674 3.401804 2.921291 3.665958 2.234442 18 H 5.078355 4.423072 3.630273 4.407385 2.693929 19 C 4.570855 3.324735 3.765827 4.455080 3.346110 20 O 5.338842 4.172681 4.835517 5.595901 4.533267 21 O 4.388028 2.756745 3.707243 4.102777 3.342294 22 C 3.967347 2.415454 2.828570 2.952398 2.248351 23 O 4.298030 2.692869 3.369116 3.105851 2.931778 16 17 18 19 20 16 C 0.000000 17 C 1.410119 0.000000 18 H 2.234342 1.092599 0.000000 19 C 2.330108 1.488221 2.248215 0.000000 20 O 3.538938 2.503312 2.931730 1.220531 0.000000 21 O 2.360410 2.360402 3.342132 1.409653 2.233960 22 C 1.488279 2.330148 3.345990 2.279673 3.406739 23 O 2.503334 3.538962 4.533103 3.406767 4.437602 21 22 23 21 O 0.000000 22 C 1.409643 0.000000 23 O 2.234006 1.220524 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.914824 1.255827 -1.390345 2 6 0 -2.306599 0.699054 -0.663057 3 6 0 -2.307000 -0.697690 -0.663665 4 1 0 -2.915623 -1.253476 -1.391369 5 6 0 -1.371090 -1.355462 0.133675 6 1 0 -1.213113 -2.441415 0.030082 7 6 0 -0.966000 -0.761651 1.438537 8 1 0 0.044606 -1.147067 1.744227 9 1 0 -1.693005 -1.131318 2.215107 10 6 0 -0.965274 0.760415 1.439163 11 1 0 -1.691613 1.130033 2.216367 12 1 0 0.045944 1.144661 1.744622 13 6 0 -1.370407 1.355575 0.134922 14 1 0 -1.211127 2.441359 0.031703 15 1 0 -0.066646 1.347077 -1.907753 16 6 0 0.291924 0.705065 -1.099686 17 6 0 0.291938 -0.705054 -1.099726 18 1 0 -0.066080 -1.346852 -1.908237 19 6 0 1.425107 -1.139842 -0.238513 20 8 0 1.886073 -2.218803 0.097714 21 8 0 2.077297 -0.000029 0.273929 22 6 0 1.425109 1.139831 -0.238382 23 8 0 1.886034 2.218799 0.097855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201224 0.8808368 0.6753798 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 470.5596718884 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000236 0.000015 0.000289 Ang= -0.04 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) = -0.504197708623E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002222 0.000004591 0.000005590 2 6 -0.000001558 0.000003189 0.000002495 3 6 -0.000000795 -0.000023676 -0.000003564 4 1 0.000000820 0.000000679 0.000004344 5 6 -0.000008171 0.000019716 0.000022221 6 1 -0.000002635 -0.000004437 -0.000031851 7 6 0.000007654 0.000004446 0.000015985 8 1 0.000022553 -0.000024472 -0.000006402 9 1 -0.000001829 0.000015221 -0.000001860 10 6 -0.000002599 0.000011217 -0.000005292 11 1 0.000002147 -0.000000619 -0.000000631 12 1 -0.000007879 0.000015927 0.000025337 13 6 0.000005939 -0.000022247 -0.000027077 14 1 0.000009526 0.000011313 0.000011696 15 1 0.000003853 -0.000017681 -0.000013287 16 6 0.000074242 -0.000001652 -0.000014151 17 6 -0.000016835 -0.000005032 -0.000009931 18 1 0.000008751 0.000003851 0.000006022 19 6 -0.000002622 0.000025974 -0.000005834 20 8 -0.000000891 0.000001680 -0.000000421 21 8 -0.000022074 0.000011599 0.000000977 22 6 -0.000082152 -0.000035301 0.000028549 23 8 0.000012334 0.000005715 -0.000002914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082152 RMS 0.000018737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067015 RMS 0.000007912 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 12 13 14 15 16 17 18 19 21 22 23 24 25 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 --- -0.04098 0.00075 0.00324 0.00562 0.00690 Eigenvalues --- 0.00901 0.01043 0.01109 0.01329 0.01497 Eigenvalues --- 0.01652 0.01722 0.01914 0.02265 0.02304 Eigenvalues --- 0.02432 0.02641 0.02845 0.02981 0.03167 Eigenvalues --- 0.03300 0.03371 0.03774 0.03961 0.04125 Eigenvalues --- 0.04217 0.04302 0.05190 0.06062 0.06905 Eigenvalues --- 0.07862 0.08309 0.08572 0.10513 0.10747 Eigenvalues --- 0.11023 0.11741 0.14089 0.14669 0.19274 Eigenvalues --- 0.22787 0.25590 0.27901 0.29035 0.30692 Eigenvalues --- 0.31014 0.31891 0.32426 0.32906 0.34174 Eigenvalues --- 0.34434 0.35331 0.36095 0.36560 0.37700 Eigenvalues --- 0.40565 0.42479 0.46614 0.48596 0.50289 Eigenvalues --- 0.63634 1.16663 1.180901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R8 R9 D101 D85 1 0.56720 0.37932 0.22832 0.16995 -0.16444 D102 D5 D8 D58 D15 1 0.15039 0.14803 0.14231 -0.13803 -0.13331 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00272 0.00095 0.00000 -0.04098 2 R2 -0.02874 0.09677 0.00000 0.00075 3 R3 0.05048 -0.10472 0.00000 0.00324 4 R4 -0.00272 0.00060 -0.00001 0.00562 5 R5 0.05274 -0.09577 0.00001 0.00690 6 R6 0.01299 -0.01127 -0.00001 0.00901 7 R7 0.01909 -0.01536 0.00000 0.01043 8 R8 -0.26628 0.37932 0.00000 0.01109 9 R9 -0.07200 0.22832 0.00000 0.01329 10 R10 0.07686 0.04367 0.00000 0.01497 11 R11 0.01002 0.00256 0.00000 0.01652 12 R12 -0.00296 0.00273 0.00000 0.01722 13 R13 0.00847 0.00481 0.00000 0.01914 14 R14 0.25276 0.00839 -0.00001 0.02265 15 R15 0.21630 -0.00165 0.00000 0.02304 16 R16 -0.00267 0.00083 0.00000 0.02432 17 R17 -0.00240 -0.00285 0.00000 0.02641 18 R18 0.03209 -0.01030 0.00000 0.02845 19 R19 0.00694 -0.00266 0.00000 0.02981 20 R20 -0.41899 0.56720 0.00000 0.03167 21 R21 0.01226 -0.00611 -0.00001 0.03300 22 R22 0.05838 -0.12426 -0.00001 0.03371 23 R23 0.00180 0.02167 -0.00001 0.03774 24 R24 0.01103 -0.00530 0.00001 0.03961 25 R25 0.00806 0.01003 -0.00001 0.04125 26 R26 0.00015 -0.00345 0.00000 0.04217 27 R27 -0.00325 0.00204 0.00000 0.04302 28 R28 -0.00052 0.00520 0.00000 0.05190 29 R29 0.00015 -0.00516 0.00004 0.06062 30 A1 0.02424 -0.03758 -0.00001 0.06905 31 A2 -0.00685 0.01828 -0.00001 0.07862 32 A3 -0.01274 0.01899 0.00000 0.08309 33 A4 0.02278 -0.03910 0.00001 0.08572 34 A5 -0.01041 0.01410 0.00000 0.10513 35 A6 -0.00739 0.02136 -0.00001 0.10747 36 A7 -0.00737 0.01359 0.00000 0.11023 37 A8 -0.03836 0.02848 -0.00001 0.11741 38 A9 0.02185 -0.01294 0.00000 0.14089 39 A10 -0.01319 0.00418 0.00000 0.14669 40 A11 0.09244 -0.06207 -0.00001 0.19274 41 A12 0.03579 -0.04255 -0.00004 0.22787 42 A13 -0.09660 0.08298 -0.00003 0.25590 43 A14 -0.08432 0.05720 0.00001 0.27901 44 A15 -0.00404 0.00745 0.00003 0.29035 45 A16 -0.00495 -0.00652 0.00001 0.30692 46 A17 -0.01805 0.01689 -0.00001 0.31014 47 A18 -0.00221 -0.01069 0.00000 0.31891 48 A19 0.01090 0.00822 -0.00003 0.32426 49 A20 0.01928 -0.01801 0.00001 0.32906 50 A21 -0.02007 0.01014 0.00002 0.34174 51 A22 0.08481 -0.06168 0.00000 0.34434 52 A23 -0.05267 0.04414 -0.00002 0.35331 53 A24 0.00466 -0.01034 -0.00001 0.36095 54 A25 -0.00178 0.00553 -0.00001 0.36560 55 A26 -0.00626 0.01589 0.00002 0.37700 56 A27 0.00648 0.00380 -0.00002 0.40565 57 A28 -0.00016 -0.01343 -0.00001 0.42479 58 A29 -0.00192 -0.00282 0.00001 0.46614 59 A30 -0.05161 0.03812 -0.00003 0.48596 60 A31 -0.01628 0.01051 -0.00004 0.50289 61 A32 0.06393 -0.06451 -0.00001 0.63634 62 A33 0.00927 0.01327 0.00001 1.16663 63 A34 0.08433 -0.08805 0.00000 1.18090 64 A35 -0.00051 -0.00461 0.000001000.00000 65 A36 0.10397 -0.05396 0.000001000.00000 66 A37 -0.01381 0.00003 0.000001000.00000 67 A38 0.06202 -0.04178 0.000001000.00000 68 A39 -0.04719 0.03326 0.000001000.00000 69 A40 -0.02692 0.00658 0.000001000.00000 70 A41 -0.00553 0.00902 0.000001000.00000 71 A42 0.04272 -0.02055 0.000001000.00000 72 A43 0.07052 -0.09782 0.000001000.00000 73 A44 0.04179 -0.03633 0.000001000.00000 74 A45 0.04689 -0.04144 0.000001000.00000 75 A46 0.02986 -0.02752 0.000001000.00000 76 A47 -0.05206 0.03694 0.000001000.00000 77 A48 -0.00840 0.02884 0.000001000.00000 78 A49 -0.01970 0.01503 0.000001000.00000 79 A50 -0.00103 0.00655 0.000001000.00000 80 A51 -0.00165 -0.01582 0.000001000.00000 81 A52 0.00267 0.00923 0.000001000.00000 82 A53 -0.03777 0.01167 0.000001000.00000 83 A54 0.01713 -0.01212 0.000001000.00000 84 A55 -0.03529 0.00974 0.000001000.00000 85 A56 0.02557 -0.02243 0.000001000.00000 86 A57 -0.00140 -0.00960 0.000001000.00000 87 A58 -0.00208 0.01366 0.000001000.00000 88 A59 0.00348 -0.00407 0.000001000.00000 89 D1 -0.00664 0.00414 0.000001000.00000 90 D2 0.02559 -0.01779 0.000001000.00000 91 D3 -0.03679 0.00423 0.000001000.00000 92 D4 -0.00455 -0.01769 0.000001000.00000 93 D5 -0.15940 0.14803 0.000001000.00000 94 D6 0.00338 -0.02911 0.000001000.00000 95 D7 -0.03229 0.01381 0.000001000.00000 96 D8 -0.12601 0.14231 0.000001000.00000 97 D9 0.03676 -0.03483 0.000001000.00000 98 D10 0.00110 0.00809 0.000001000.00000 99 D11 -0.04081 0.02535 0.000001000.00000 100 D12 0.12737 -0.10521 0.000001000.00000 101 D13 0.07955 -0.05304 0.000001000.00000 102 D14 -0.00541 -0.00275 0.000001000.00000 103 D15 0.16277 -0.13331 0.000001000.00000 104 D16 0.11495 -0.08115 0.000001000.00000 105 D17 0.08077 -0.05034 0.000001000.00000 106 D18 0.07036 -0.03860 0.000001000.00000 107 D19 -0.08696 0.08079 0.000001000.00000 108 D20 -0.09737 0.09253 0.000001000.00000 109 D21 -0.10177 0.06916 0.000001000.00000 110 D22 -0.09431 0.08159 0.000001000.00000 111 D23 -0.10386 0.09821 0.000001000.00000 112 D24 0.05721 -0.05737 0.000001000.00000 113 D25 0.06467 -0.04495 0.000001000.00000 114 D26 0.05512 -0.02833 0.000001000.00000 115 D27 -0.06447 0.03568 0.000001000.00000 116 D28 -0.05700 0.04811 0.000001000.00000 117 D29 -0.06656 0.06473 0.000001000.00000 118 D30 -0.01238 -0.00682 0.000001000.00000 119 D31 0.00578 -0.00325 0.000001000.00000 120 D32 0.00832 0.00375 0.000001000.00000 121 D33 -0.00319 -0.00387 0.000001000.00000 122 D34 0.01498 -0.00030 0.000001000.00000 123 D35 0.01751 0.00670 0.000001000.00000 124 D36 0.01633 -0.02635 0.000001000.00000 125 D37 0.03450 -0.02278 0.000001000.00000 126 D38 0.03703 -0.01578 0.000001000.00000 127 D39 -0.00375 -0.00544 0.000001000.00000 128 D40 0.03238 -0.00821 0.000001000.00000 129 D41 -0.02707 0.02134 0.000001000.00000 130 D42 -0.03617 0.01151 0.000001000.00000 131 D43 -0.00883 -0.01163 0.000001000.00000 132 D44 -0.02467 0.00651 0.000001000.00000 133 D45 -0.01517 0.00825 0.000001000.00000 134 D46 -0.02366 0.02048 0.000001000.00000 135 D47 -0.03482 0.03505 0.000001000.00000 136 D48 -0.02532 0.03680 0.000001000.00000 137 D49 -0.03382 0.04903 0.000001000.00000 138 D50 -0.02016 0.01642 0.000001000.00000 139 D51 -0.01066 0.01817 0.000001000.00000 140 D52 -0.01916 0.03039 0.000001000.00000 141 D53 -0.01464 0.00227 0.000001000.00000 142 D54 -0.04124 -0.00203 0.000001000.00000 143 D55 -0.01265 -0.00164 0.000001000.00000 144 D56 0.07614 -0.06869 0.000001000.00000 145 D57 0.05530 -0.05418 0.000001000.00000 146 D58 0.13686 -0.13803 0.000001000.00000 147 D59 -0.02361 0.03023 0.000001000.00000 148 D60 0.02400 -0.01868 0.000001000.00000 149 D61 0.13501 -0.12564 0.000001000.00000 150 D62 -0.02546 0.04263 0.000001000.00000 151 D63 0.02215 -0.00628 0.000001000.00000 152 D64 0.12841 -0.12121 0.000001000.00000 153 D65 -0.03206 0.04705 0.000001000.00000 154 D66 0.01555 -0.00186 0.000001000.00000 155 D67 -0.00965 0.00789 0.000001000.00000 156 D68 0.00347 -0.00666 0.000001000.00000 157 D69 -0.01130 0.00033 0.000001000.00000 158 D70 -0.03468 0.01834 0.000001000.00000 159 D71 -0.02155 0.00379 0.000001000.00000 160 D72 -0.03633 0.01077 0.000001000.00000 161 D73 -0.00476 0.00967 0.000001000.00000 162 D74 0.00836 -0.00488 0.000001000.00000 163 D75 -0.00641 0.00211 0.000001000.00000 164 D76 0.00160 0.00749 0.000001000.00000 165 D77 0.10476 -0.12119 0.000001000.00000 166 D78 -0.05942 0.04478 0.000001000.00000 167 D79 -0.10228 0.06297 0.000001000.00000 168 D80 -0.10073 0.06569 0.000001000.00000 169 D81 0.00088 -0.06571 0.000001000.00000 170 D82 -0.16330 0.10026 0.000001000.00000 171 D83 0.06343 -0.03577 0.000001000.00000 172 D84 0.06498 -0.03304 0.000001000.00000 173 D85 0.16659 -0.16444 0.000001000.00000 174 D86 0.00241 0.00153 0.000001000.00000 175 D87 0.01084 -0.00463 0.000001000.00000 176 D88 0.01051 -0.00716 0.000001000.00000 177 D89 0.16115 -0.10874 0.000001000.00000 178 D90 0.16512 -0.09216 0.000001000.00000 179 D91 0.16479 -0.09469 0.000001000.00000 180 D92 -0.00096 -0.00745 0.000001000.00000 181 D93 0.00301 0.00914 0.000001000.00000 182 D94 0.00268 0.00661 0.000001000.00000 183 D95 -0.06318 0.03582 0.000001000.00000 184 D96 -0.06759 0.01627 0.000001000.00000 185 D97 -0.06386 0.05602 0.000001000.00000 186 D98 -0.06828 0.03647 0.000001000.00000 187 D99 -0.00266 0.00782 0.000001000.00000 188 D100 -0.00707 -0.01173 0.000001000.00000 189 D101 -0.16732 0.16995 0.000001000.00000 190 D102 -0.17173 0.15039 0.000001000.00000 191 D103 -0.01890 0.02100 0.000001000.00000 192 D104 0.00872 0.01771 0.000001000.00000 193 D105 -0.02239 0.00556 0.000001000.00000 194 D106 0.00523 0.00227 0.000001000.00000 195 D107 -0.00721 -0.01668 0.000001000.00000 196 D108 -0.00694 -0.01472 0.000001000.00000 RFO step: Lambda0=4.207027782D-11 Lambda=-1.32567388D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018289 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63946 0.00001 0.00000 0.00004 0.00004 2.63950 R3 2.63496 0.00001 0.00000 -0.00001 -0.00001 2.63496 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63503 -0.00001 0.00000 -0.00004 -0.00004 2.63499 R6 2.08297 0.00000 0.00000 -0.00001 -0.00001 2.08296 R7 2.81523 0.00001 0.00000 0.00003 0.00003 2.81526 R8 4.10117 0.00001 0.00000 -0.00013 -0.00013 4.10104 R9 4.83881 0.00000 0.00000 -0.00130 -0.00130 4.83751 R10 4.73218 -0.00001 0.00000 -0.00136 -0.00136 4.73082 R11 2.12400 0.00003 0.00000 0.00009 0.00009 2.12409 R12 2.12815 0.00000 0.00000 0.00001 0.00001 2.12815 R13 2.87629 0.00000 0.00000 0.00002 0.00002 2.87631 R14 5.21280 0.00000 0.00000 -0.00017 -0.00017 5.21263 R15 6.28641 0.00001 0.00000 0.00049 0.00049 6.28690 R16 2.12813 0.00000 0.00000 0.00001 0.00001 2.12814 R17 2.12417 -0.00003 0.00000 -0.00003 -0.00003 2.12414 R18 2.81524 -0.00001 0.00000 0.00001 0.00001 2.81525 R19 2.08295 0.00000 0.00000 0.00001 0.00001 2.08295 R20 4.10152 0.00002 0.00000 0.00047 0.00047 4.10199 R21 2.06467 -0.00001 0.00000 0.00000 0.00000 2.06467 R22 2.66474 -0.00001 0.00000 -0.00005 -0.00005 2.66469 R23 2.81244 -0.00007 0.00000 -0.00041 -0.00041 2.81203 R24 2.06471 -0.00001 0.00000 -0.00003 -0.00003 2.06468 R25 2.81233 -0.00002 0.00000 -0.00003 -0.00003 2.81229 R26 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 R27 2.66386 -0.00002 0.00000 -0.00006 -0.00006 2.66380 R28 2.66384 -0.00002 0.00000 0.00001 0.00001 2.66385 R29 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 A1 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A2 2.10778 0.00000 0.00000 0.00001 0.00001 2.10778 A3 2.06154 0.00000 0.00000 -0.00001 -0.00001 2.06153 A4 2.10127 0.00000 0.00000 0.00003 0.00003 2.10130 A5 2.06154 0.00000 0.00000 -0.00005 -0.00005 2.06149 A6 2.10778 0.00000 0.00000 0.00003 0.00003 2.10781 A7 2.10273 0.00000 0.00000 -0.00004 -0.00004 2.10269 A8 2.08901 0.00000 0.00000 0.00001 0.00001 2.08902 A9 1.61879 0.00000 0.00000 0.00003 0.00003 1.61882 A10 2.02200 0.00000 0.00000 0.00017 0.00017 2.02217 A11 1.70321 0.00000 0.00000 -0.00067 -0.00067 1.70254 A12 1.74159 0.00000 0.00000 0.00025 0.00025 1.74184 A13 0.99754 0.00000 0.00000 0.00050 0.00050 0.99804 A14 1.27423 0.00000 0.00000 0.00056 0.00056 1.27479 A15 1.92413 0.00000 0.00000 0.00017 0.00017 1.92430 A16 1.87298 0.00000 0.00000 -0.00006 -0.00006 1.87292 A17 1.98132 0.00000 0.00000 -0.00009 -0.00009 1.98122 A18 1.85495 0.00001 0.00000 0.00001 0.00001 1.85496 A19 1.92023 0.00000 0.00000 0.00003 0.00003 1.92026 A20 1.90527 -0.00001 0.00000 -0.00006 -0.00006 1.90522 A21 2.36298 0.00000 0.00000 -0.00008 -0.00008 2.36290 A22 4.06175 0.00001 0.00000 0.00038 0.00038 4.06213 A23 1.54610 -0.00001 0.00000 -0.00025 -0.00025 1.54585 A24 1.90518 0.00000 0.00000 -0.00004 -0.00004 1.90514 A25 1.92024 0.00000 0.00000 0.00003 0.00003 1.92027 A26 1.98123 0.00000 0.00000 0.00003 0.00003 1.98127 A27 1.85510 -0.00001 0.00000 -0.00004 -0.00004 1.85506 A28 1.87306 0.00000 0.00000 -0.00005 -0.00005 1.87301 A29 1.92409 0.00000 0.00000 0.00006 0.00006 1.92415 A30 2.08922 0.00000 0.00000 -0.00003 -0.00003 2.08918 A31 2.10277 0.00000 0.00000 0.00008 0.00008 2.10285 A32 1.61839 0.00000 0.00000 -0.00002 -0.00002 1.61837 A33 2.02219 -0.00001 0.00000 -0.00012 -0.00012 2.02207 A34 1.74160 0.00001 0.00000 0.00002 0.00002 1.74162 A35 1.70247 0.00001 0.00000 0.00019 0.00019 1.70266 A36 1.56403 0.00001 0.00000 0.00016 0.00016 1.56419 A37 1.87521 0.00000 0.00000 -0.00005 -0.00005 1.87516 A38 1.73798 0.00000 0.00000 -0.00008 -0.00008 1.73790 A39 2.19888 0.00000 0.00000 -0.00005 -0.00005 2.19882 A40 2.10163 0.00000 0.00000 -0.00005 -0.00005 2.10158 A41 1.86726 0.00000 0.00000 0.00008 0.00008 1.86733 A42 1.87514 0.00000 0.00000 0.00001 0.00001 1.87515 A43 1.56421 0.00000 0.00000 0.00003 0.00003 1.56425 A44 1.73861 0.00000 0.00000 -0.00025 -0.00025 1.73837 A45 2.31596 0.00000 0.00000 0.00018 0.00018 2.31614 A46 1.56490 0.00000 0.00000 -0.00026 -0.00026 1.56464 A47 2.19867 0.00000 0.00000 0.00009 0.00009 2.19876 A48 1.86726 -0.00001 0.00000 -0.00004 -0.00004 1.86723 A49 2.10146 0.00000 0.00000 0.00004 0.00004 2.10150 A50 2.35358 0.00000 0.00000 0.00000 0.00000 2.35358 A51 1.90331 0.00000 0.00000 -0.00005 -0.00005 1.90326 A52 2.02630 0.00000 0.00000 0.00005 0.00005 2.02635 A53 1.06628 0.00000 0.00000 0.00026 0.00026 1.06653 A54 1.88352 0.00000 0.00000 -0.00002 -0.00002 1.88350 A55 1.39805 0.00001 0.00000 0.00020 0.00020 1.39825 A56 2.21462 -0.00001 0.00000 -0.00009 -0.00009 2.21453 A57 1.90327 0.00001 0.00000 0.00003 0.00003 1.90330 A58 2.35353 0.00000 0.00000 0.00004 0.00004 2.35356 A59 2.02638 -0.00001 0.00000 -0.00007 -0.00007 2.02632 D1 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D2 2.97294 0.00000 0.00000 0.00010 0.00010 2.97304 D3 -2.97314 0.00000 0.00000 -0.00007 -0.00007 -2.97321 D4 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 D5 2.71146 -0.00001 0.00000 -0.00017 -0.00017 2.71128 D6 -0.02361 0.00000 0.00000 0.00005 0.00005 -0.02355 D7 -1.77595 0.00000 0.00000 -0.00017 -0.00017 -1.77612 D8 -0.59935 -0.00001 0.00000 -0.00008 -0.00008 -0.59943 D9 2.94877 0.00001 0.00000 0.00015 0.00015 2.94892 D10 1.19642 0.00000 0.00000 -0.00007 -0.00007 1.19635 D11 -2.94972 0.00000 0.00000 0.00064 0.00064 -2.94909 D12 0.59968 0.00000 0.00000 0.00018 0.00018 0.59986 D13 -1.19628 0.00000 0.00000 -0.00013 -0.00013 -1.19641 D14 0.02267 0.00001 0.00000 0.00071 0.00071 0.02338 D15 -2.71111 0.00000 0.00000 0.00026 0.00026 -2.71085 D16 1.77611 0.00000 0.00000 -0.00005 -0.00005 1.77606 D17 1.70575 -0.00001 0.00000 -0.00038 -0.00038 1.70537 D18 1.33427 0.00000 0.00000 -0.00039 -0.00039 1.33387 D19 -1.82872 0.00000 0.00000 0.00002 0.00002 -1.82869 D20 -2.20020 0.00000 0.00000 0.00001 0.00001 -2.20019 D21 -2.73742 0.00000 0.00000 -0.00035 -0.00035 -2.73777 D22 1.53274 -0.00001 0.00000 -0.00042 -0.00042 1.53232 D23 -0.57405 0.00000 0.00000 -0.00025 -0.00025 -0.57430 D24 0.79376 0.00000 0.00000 -0.00073 -0.00073 0.79303 D25 -1.21926 -0.00001 0.00000 -0.00080 -0.00080 -1.22006 D26 2.95713 0.00000 0.00000 -0.00063 -0.00063 2.95650 D27 -1.01162 0.00000 0.00000 -0.00015 -0.00015 -1.01177 D28 -3.02465 -0.00001 0.00000 -0.00022 -0.00022 -3.02487 D29 1.15175 0.00000 0.00000 -0.00005 -0.00005 1.15170 D30 1.03550 0.00001 0.00000 0.00017 0.00017 1.03567 D31 -1.19599 0.00000 0.00000 0.00005 0.00005 -1.19594 D32 2.97863 0.00000 0.00000 0.00003 0.00003 2.97866 D33 -3.13160 0.00000 0.00000 0.00004 0.00004 -3.13156 D34 0.92010 0.00000 0.00000 -0.00007 -0.00007 0.92002 D35 -1.18847 0.00000 0.00000 -0.00010 -0.00010 -1.18856 D36 -1.07223 0.00001 0.00000 0.00010 0.00010 -1.07213 D37 2.97946 0.00000 0.00000 -0.00001 -0.00001 2.97945 D38 0.87090 0.00000 0.00000 -0.00003 -0.00003 0.87087 D39 0.01297 0.00000 0.00000 0.00005 0.00005 0.01303 D40 1.98663 0.00000 0.00000 -0.00019 -0.00019 1.98645 D41 1.43539 -0.00001 0.00000 -0.00022 -0.00022 1.43517 D42 -2.82344 -0.00001 0.00000 -0.00020 -0.00020 -2.82364 D43 -0.76289 -0.00001 0.00000 -0.00024 -0.00024 -0.76313 D44 2.08893 0.00000 0.00000 0.00006 0.00006 2.08898 D45 -2.16493 -0.00001 0.00000 0.00000 0.00000 -2.16493 D46 0.00045 -0.00001 0.00000 0.00013 0.00013 0.00058 D47 -2.02877 -0.00001 0.00000 0.00023 0.00023 -2.02854 D48 0.00057 -0.00001 0.00000 0.00017 0.00017 0.00074 D49 2.16595 -0.00001 0.00000 0.00030 0.00030 2.16625 D50 0.00043 0.00000 0.00000 0.00023 0.00023 0.00066 D51 2.02976 0.00000 0.00000 0.00017 0.00017 2.02994 D52 -2.08804 0.00000 0.00000 0.00030 0.00030 -2.08774 D53 -0.54485 0.00000 0.00000 0.00002 0.00002 -0.54482 D54 1.88664 0.00000 0.00000 0.00005 0.00005 1.88668 D55 -2.52970 0.00000 0.00000 0.00008 0.00008 -2.52962 D56 -0.71120 0.00000 0.00000 0.00015 0.00015 -0.71104 D57 1.72925 0.00000 0.00000 0.00034 0.00034 1.72959 D58 0.57333 0.00001 0.00000 0.00001 0.00001 0.57334 D59 -2.95666 0.00000 0.00000 -0.00017 -0.00017 -2.95683 D60 -1.15207 0.00001 0.00000 0.00003 0.00003 -1.15204 D61 -1.53334 0.00000 0.00000 0.00007 0.00007 -1.53327 D62 1.21985 -0.00001 0.00000 -0.00010 -0.00010 1.21975 D63 3.02445 0.00000 0.00000 0.00010 0.00010 3.02454 D64 2.73662 0.00001 0.00000 0.00012 0.00012 2.73674 D65 -0.79337 0.00000 0.00000 -0.00006 -0.00006 -0.79343 D66 1.01123 0.00001 0.00000 0.00014 0.00014 1.01137 D67 1.19497 0.00000 0.00000 0.00009 0.00009 1.19506 D68 -1.03670 0.00000 0.00000 0.00010 0.00010 -1.03660 D69 -2.97959 0.00000 0.00000 0.00007 0.00007 -2.97952 D70 -2.98036 0.00000 0.00000 0.00006 0.00006 -2.98031 D71 1.07116 0.00000 0.00000 0.00006 0.00006 1.07122 D72 -0.87173 0.00000 0.00000 0.00003 0.00003 -0.87170 D73 -0.92099 0.00000 0.00000 -0.00001 -0.00001 -0.92100 D74 3.13053 0.00000 0.00000 -0.00001 -0.00001 3.13053 D75 1.18764 0.00000 0.00000 -0.00004 -0.00004 1.18760 D76 0.00066 0.00000 0.00000 -0.00013 -0.00013 0.00053 D77 1.79273 0.00000 0.00000 -0.00003 -0.00003 1.79270 D78 -1.85291 0.00000 0.00000 0.00016 0.00016 -1.85274 D79 -1.79132 0.00000 0.00000 -0.00028 -0.00028 -1.79160 D80 -1.79713 -0.00001 0.00000 -0.00030 -0.00030 -1.79743 D81 0.00075 0.00000 0.00000 -0.00018 -0.00018 0.00057 D82 2.63830 0.00000 0.00000 0.00001 0.00001 2.63831 D83 1.85354 0.00000 0.00000 -0.00021 -0.00021 1.85332 D84 1.84773 0.00000 0.00000 -0.00024 -0.00024 1.84750 D85 -2.63758 0.00000 0.00000 -0.00011 -0.00011 -2.63769 D86 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 D87 1.93920 0.00000 0.00000 -0.00028 -0.00028 1.93892 D88 -1.20545 0.00000 0.00000 -0.00024 -0.00024 -1.20568 D89 2.78318 0.00000 0.00000 0.00002 0.00002 2.78320 D90 -2.68195 0.00000 0.00000 -0.00015 -0.00015 -2.68210 D91 0.45659 0.00001 0.00000 -0.00011 -0.00011 0.45648 D92 -0.82800 0.00000 0.00000 -0.00004 -0.00004 -0.82804 D93 -0.00995 0.00000 0.00000 -0.00022 -0.00022 -0.01016 D94 3.12859 0.00000 0.00000 -0.00017 -0.00017 3.12842 D95 1.20522 0.00000 0.00000 0.00027 0.00027 1.20549 D96 -1.93933 0.00000 0.00000 0.00018 0.00018 -1.93915 D97 0.79817 0.00000 0.00000 0.00010 0.00010 0.79827 D98 -2.34638 0.00000 0.00000 0.00001 0.00001 -2.34637 D99 -3.12864 0.00000 0.00000 0.00017 0.00017 -3.12847 D100 0.00999 0.00000 0.00000 0.00009 0.00009 0.01008 D101 -0.45738 0.00000 0.00000 0.00037 0.00037 -0.45701 D102 2.68125 0.00000 0.00000 0.00028 0.00028 2.68154 D103 1.60299 0.00001 0.00000 0.00021 0.00021 1.60320 D104 -0.01622 0.00000 0.00000 -0.00022 -0.00022 -0.01644 D105 -1.54094 0.00001 0.00000 0.00015 0.00015 -1.54079 D106 3.12304 0.00000 0.00000 -0.00029 -0.00029 3.12275 D107 0.01620 0.00000 0.00000 0.00027 0.00027 0.01647 D108 -3.12298 0.00000 0.00000 0.00023 0.00023 -3.12275 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001535 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-6.626375D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 1.0997 1.0931 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3967 1.4495 1.3441 -DE/DX = 0.0 ! ! R3 R(2,13) 1.3944 1.3428 1.5044 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 1.0997 1.0931 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3944 1.3428 1.5044 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1023 1.1003 1.1181 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4898 1.4833 1.5351 -DE/DX = 0.0 ! ! R8 R(5,17) 2.1702 2.1975 1.5361 -DE/DX = 0.0 ! ! R9 R(6,17) 2.5606 1.7652 2.192 -DE/DX = 0.0 ! ! R10 R(6,18) 2.5042 1.7016 2.5063 -DE/DX = 0.0 ! ! R11 R(7,8) 1.124 1.1234 1.1207 -DE/DX = 0.0 ! ! R12 R(7,9) 1.1262 1.1261 1.1192 -DE/DX = 0.0 ! ! R13 R(7,10) 1.5221 1.5206 1.5254 -DE/DX = 0.0 ! ! R14 R(8,21) 2.7585 1.6531 3.066 -DE/DX = 0.0 ! ! R15 R(8,22) 3.3266 1.636 3.4433 -DE/DX = 0.0 ! ! R16 R(10,11) 1.1262 1.1234 1.1192 -DE/DX = 0.0 ! ! R17 R(10,12) 1.1241 1.1261 1.1207 -DE/DX = 0.0 ! ! R18 R(10,13) 1.4898 1.4833 1.5351 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1022 1.1003 1.1181 -DE/DX = 0.0 ! ! R20 R(13,16) 2.1704 3.5772 1.536 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0926 1.0905 1.121 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4101 1.3487 1.5493 -DE/DX = 0.0 ! ! R23 R(16,22) 1.4883 1.4975 1.5109 -DE/DX = -0.0001 ! ! R24 R(17,18) 1.0926 1.0905 1.121 -DE/DX = 0.0 ! ! R25 R(17,19) 1.4882 1.4974 1.5109 -DE/DX = 0.0 ! ! R26 R(19,20) 1.2205 1.2165 1.2199 -DE/DX = 0.0 ! ! R27 R(19,21) 1.4097 1.4092 1.3984 -DE/DX = 0.0 ! ! R28 R(21,22) 1.4096 1.4092 1.3985 -DE/DX = 0.0 ! ! R29 R(22,23) 1.2205 1.2165 1.2199 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3942 117.4849 126.1026 -DE/DX = 0.0 ! ! A2 A(1,2,13) 120.7667 121.9959 119.6593 -DE/DX = 0.0 ! ! A3 A(3,2,13) 118.1174 120.5192 114.2341 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.3938 117.4849 126.1048 -DE/DX = 0.0 ! ! A5 A(2,3,5) 118.1177 120.5193 114.2276 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.7669 121.9959 119.6636 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.4775 121.6599 112.6426 -DE/DX = 0.0 ! ! A8 A(3,5,7) 119.6915 122.5194 107.4697 -DE/DX = 0.0 ! ! A9 A(3,5,17) 92.7498 122.4187 106.6412 -DE/DX = 0.0 ! ! A10 A(6,5,7) 115.8519 115.7908 110.89 -DE/DX = 0.0 ! ! A11 A(6,5,17) 97.5865 52.7997 110.355 -DE/DX = 0.0 ! ! A12 A(7,5,17) 99.7858 93.1404 108.6574 -DE/DX = 0.0 ! ! A13 A(5,6,17) 57.1549 97.432 41.0739 -DE/DX = 0.0 ! ! A14 A(5,6,18) 73.0081 120.3354 60.5614 -DE/DX = 0.0 ! ! A15 A(5,7,8) 110.2446 109.3565 109.3131 -DE/DX = 0.0 ! ! A16 A(5,7,9) 107.314 107.6719 109.0599 -DE/DX = 0.0 ! ! A17 A(5,7,10) 113.5211 114.62 110.0717 -DE/DX = 0.0 ! ! A18 A(8,7,9) 106.2806 106.6867 107.598 -DE/DX = 0.0 ! ! A19 A(8,7,10) 110.021 108.8616 110.4136 -DE/DX = 0.0 ! ! A20 A(9,7,10) 109.1641 109.3505 110.3339 -DE/DX = 0.0 ! ! A21 L(7,8,21,12,-1) 135.3887 177.9585 137.4677 -DE/DX = 0.0 ! ! A22 L(7,8,21,12,-2) 232.7214 190.1564 245.002 -DE/DX = 0.0 ! ! A23 A(7,8,22) 88.5851 122.9202 82.8146 -DE/DX = 0.0 ! ! A24 A(7,10,11) 109.1588 108.8614 110.3329 -DE/DX = 0.0 ! ! A25 A(7,10,12) 110.0218 109.3505 110.4108 -DE/DX = 0.0 ! ! A26 A(7,10,13) 113.5163 114.6202 110.0653 -DE/DX = 0.0 ! ! A27 A(11,10,12) 106.2893 106.6867 107.6081 -DE/DX = 0.0 ! ! A28 A(11,10,13) 107.3182 109.3564 109.0581 -DE/DX = 0.0 ! ! A29 A(12,10,13) 110.242 107.6718 109.3153 -DE/DX = 0.0 ! ! A30 A(2,13,10) 119.7033 122.5193 107.4809 -DE/DX = 0.0 ! ! A31 A(2,13,14) 120.48 121.6596 112.6381 -DE/DX = 0.0 ! ! A32 A(2,13,16) 92.7272 78.6019 106.6557 -DE/DX = 0.0 ! ! A33 A(10,13,14) 115.8628 115.7911 110.8852 -DE/DX = 0.0 ! ! A34 A(10,13,16) 99.7864 53.1641 108.643 -DE/DX = 0.0 ! ! A35 A(14,13,16) 97.5443 143.1283 110.3534 -DE/DX = 0.0 ! ! A36 A(13,16,15) 89.6121 62.3938 109.7041 -DE/DX = 0.0 ! ! A37 A(13,16,17) 107.4419 122.1759 109.5769 -DE/DX = 0.0 ! ! A38 A(13,16,22) 99.5791 89.0645 113.1943 -DE/DX = 0.0 ! ! A39 A(15,16,17) 125.9865 130.3576 111.2753 -DE/DX = 0.0 ! ! A40 A(15,16,22) 120.4144 121.668 108.8926 -DE/DX = 0.0 ! ! A41 A(17,16,22) 106.9859 107.9744 104.11 -DE/DX = 0.0 ! ! A42 A(5,17,16) 107.4378 74.3585 109.5857 -DE/DX = 0.0 ! ! A43 A(5,17,18) 89.6229 89.7493 109.6998 -DE/DX = 0.0 ! ! A44 A(5,17,19) 99.6152 107.8443 113.181 -DE/DX = 0.0 ! ! A45 A(6,17,16) 132.6948 104.0392 138.1442 -DE/DX = 0.0 ! ! A46 A(6,17,19) 89.662 100.7104 99.5064 -DE/DX = 0.0 ! ! A47 A(16,17,18) 125.9744 130.3651 111.2779 -DE/DX = 0.0 ! ! A48 A(16,17,19) 106.9864 107.9808 104.1108 -DE/DX = 0.0 ! ! A49 A(18,17,19) 120.405 121.6542 108.8984 -DE/DX = 0.0 ! ! A50 A(17,19,20) 134.85 134.6898 133.2266 -DE/DX = 0.0 ! ! A51 A(17,19,21) 109.0516 108.2651 111.0638 -DE/DX = 0.0 ! ! A52 A(20,19,21) 116.0982 117.0451 115.7014 -DE/DX = 0.0 ! ! A53 A(8,21,19) 61.0931 83.4194 56.1858 -DE/DX = 0.0 ! ! A54 A(19,21,22) 107.918 107.5115 109.6375 -DE/DX = 0.0 ! ! A55 A(8,22,16) 80.1025 83.2911 72.9379 -DE/DX = 0.0 ! ! A56 A(8,22,23) 126.8882 115.0149 130.6517 -DE/DX = 0.0 ! ! A57 A(16,22,21) 109.0494 108.2682 111.0615 -DE/DX = 0.0 ! ! A58 A(16,22,23) 134.8471 134.6878 133.2286 -DE/DX = 0.0 ! ! A59 A(21,22,23) 116.1032 117.044 115.7016 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -0.0063 7.509 0.0007 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) 170.3369 -172.5418 -179.2649 -DE/DX = 0.0 ! ! D3 D(13,2,3,4) -170.3485 -172.5417 179.268 -DE/DX = 0.0 ! ! D4 D(13,2,3,5) -0.0053 7.4075 0.0024 -DE/DX = 0.0 ! ! D5 D(1,2,13,10) 155.3551 -178.3952 121.7442 -DE/DX = 0.0 ! ! D6 D(1,2,13,14) -1.3525 -0.4692 -0.6877 -DE/DX = 0.0 ! ! D7 D(1,2,13,16) -101.7546 -147.0269 -121.8936 -DE/DX = 0.0 ! ! D8 D(3,2,13,10) -34.3403 1.6578 -57.5746 -DE/DX = 0.0 ! ! D9 D(3,2,13,14) 168.9522 179.5838 179.9935 -DE/DX = 0.0 ! ! D10 D(3,2,13,16) 68.55 33.0261 58.7877 -DE/DX = 0.0 ! ! D11 D(2,3,5,6) -169.0067 179.584 -179.9914 -DE/DX = 0.0 ! ! D12 D(2,3,5,7) 34.3591 1.6578 57.5755 -DE/DX = 0.0 ! ! D13 D(2,3,5,17) -68.5419 -117.1489 -58.7907 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 1.2989 -0.469 0.6914 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) -155.3352 -178.3953 -121.7416 -DE/DX = 0.0 ! ! D16 D(4,3,5,17) 101.7638 62.798 121.8922 -DE/DX = 0.0 ! ! D17 D(3,5,6,17) 97.7322 108.824 119.0595 -DE/DX = 0.0 ! ! D18 D(3,5,6,18) 76.4479 78.3209 95.4025 -DE/DX = 0.0 ! ! D19 D(7,5,6,17) -104.7777 -73.118 -120.4523 -DE/DX = 0.0 ! ! D20 D(7,5,6,18) -126.0619 -103.6211 -144.1093 -DE/DX = 0.0 ! ! D21 D(3,5,7,8) -156.8429 -140.5631 -176.4859 -DE/DX = 0.0 ! ! D22 D(3,5,7,9) 87.8194 103.8843 66.1252 -DE/DX = 0.0 ! ! D23 D(3,5,7,10) -32.8909 -18.022 -55.0502 -DE/DX = 0.0 ! ! D24 D(6,5,7,8) 45.4791 41.3973 60.0023 -DE/DX = 0.0 ! ! D25 D(6,5,7,9) -69.8586 -74.1553 -57.3866 -DE/DX = 0.0 ! ! D26 D(6,5,7,10) 169.4311 163.9384 -178.562 -DE/DX = 0.0 ! ! D27 D(17,5,7,8) -57.9617 -8.3628 -61.4528 -DE/DX = 0.0 ! ! D28 D(17,5,7,9) -173.2994 -123.9154 -178.8417 -DE/DX = 0.0 ! ! D29 D(17,5,7,10) 65.9903 114.1783 59.983 -DE/DX = 0.0 ! ! D30 D(3,5,17,16) 59.3298 68.1144 55.887 -DE/DX = 0.0 ! ! D31 D(3,5,17,18) -68.5252 -64.2462 -66.5599 -DE/DX = 0.0 ! ! D32 D(3,5,17,19) 170.6632 172.393 171.5994 -DE/DX = 0.0 ! ! D33 D(6,5,17,16) -179.4273 175.4853 178.5342 -DE/DX = 0.0 ! ! D34 D(6,5,17,18) 52.7176 43.1248 56.0872 -DE/DX = 0.0 ! ! D35 D(6,5,17,19) -68.094 -80.2361 -65.7534 -DE/DX = 0.0 ! ! D36 D(7,5,17,16) -61.4344 -64.1565 -59.6838 -DE/DX = 0.0 ! ! D37 D(7,5,17,18) 170.7105 163.483 177.8693 -DE/DX = 0.0 ! ! D38 D(7,5,17,19) 49.8989 40.1222 56.0286 -DE/DX = 0.0 ! ! D39 D(5,6,17,16) 0.7433 -4.4813 -2.0699 -DE/DX = 0.0 ! ! D40 D(5,6,17,19) 113.8256 107.3046 121.8052 -DE/DX = 0.0 ! ! D41 D(5,7,8,22) 82.242 80.1734 73.3339 -DE/DX = 0.0 ! ! D42 D(9,7,8,22) -161.771 -163.6458 -168.3605 -DE/DX = 0.0 ! ! D43 D(10,7,8,22) -43.7104 -45.7447 -47.8948 -DE/DX = 0.0 ! ! D44 D(5,7,10,11) 119.6866 147.7179 120.4261 -DE/DX = 0.0 ! ! D45 D(5,7,10,12) -124.0411 -96.0779 -120.7506 -DE/DX = 0.0 ! ! D46 D(5,7,10,13) 0.026 24.9095 0.023 -DE/DX = 0.0 ! ! D47 D(8,7,10,11) -116.2399 -89.4737 -118.7971 -DE/DX = 0.0 ! ! D48 D(8,7,10,12) 0.0324 26.7305 0.0262 -DE/DX = 0.0 ! ! D49 D(8,7,10,13) 124.0995 147.7179 120.7998 -DE/DX = 0.0 ! ! D50 D(9,7,10,11) 0.0245 26.7306 0.016 -DE/DX = 0.0 ! ! D51 D(9,7,10,12) 116.2968 142.9349 118.8393 -DE/DX = 0.0 ! ! D52 D(9,7,10,13) -119.6361 -96.0777 -120.3871 -DE/DX = 0.0 ! ! D53 D(5,7,21,19) -31.2173 -28.9838 -35.6862 -DE/DX = 0.0 ! ! D54 D(9,7,21,19) 108.0963 87.1182 85.4018 -DE/DX = 0.0 ! ! D55 D(10,7,21,19) -144.9411 -151.9496 -149.7306 -DE/DX = 0.0 ! ! D56 D(7,8,22,16) -40.7485 -57.1479 -24.9113 -DE/DX = 0.0 ! ! D57 D(7,8,22,23) 99.0789 79.4458 107.9936 -DE/DX = 0.0 ! ! D58 D(7,10,13,2) 32.8494 -18.022 55.0165 -DE/DX = 0.0 ! ! D59 D(7,10,13,14) -169.4044 163.9386 178.5271 -DE/DX = 0.0 ! ! D60 D(7,10,13,16) -66.0085 -57.6318 -60.0322 -DE/DX = 0.0 ! ! D61 D(11,10,13,2) -87.8541 -140.563 -66.1526 -DE/DX = 0.0 ! ! D62 D(11,10,13,14) 69.8921 41.3976 57.3581 -DE/DX = 0.0 ! ! D63 D(11,10,13,16) 173.2879 179.8272 178.7987 -DE/DX = 0.0 ! ! D64 D(12,10,13,2) 156.7969 103.8844 176.4462 -DE/DX = 0.0 ! ! D65 D(12,10,13,14) -45.4569 -74.155 -60.0431 -DE/DX = 0.0 ! ! D66 D(12,10,13,16) 57.939 64.2746 61.3975 -DE/DX = 0.0 ! ! D67 D(2,13,16,15) 68.4665 63.4649 66.583 -DE/DX = 0.0 ! ! D68 D(2,13,16,17) -59.3983 -58.8348 -55.8578 -DE/DX = 0.0 ! ! D69 D(2,13,16,22) -170.7177 -169.5892 -171.5715 -DE/DX = 0.0 ! ! D70 D(10,13,16,15) -170.7621 -149.7931 -177.8327 -DE/DX = 0.0 ! ! D71 D(10,13,16,17) 61.373 87.9072 59.7265 -DE/DX = 0.0 ! ! D72 D(10,13,16,22) -49.9464 -22.8471 -55.9872 -DE/DX = 0.0 ! ! D73 D(14,13,16,15) -52.7689 -65.112 -56.0669 -DE/DX = 0.0 ! ! D74 D(14,13,16,17) 179.3663 172.5883 -178.5076 -DE/DX = 0.0 ! ! D75 D(14,13,16,22) 68.0469 61.8339 65.7786 -DE/DX = 0.0 ! ! D76 D(13,16,17,5) 0.0377 3.5027 -0.02 -DE/DX = 0.0 ! ! D77 D(13,16,17,18) 102.7157 79.3826 121.4823 -DE/DX = 0.0 ! ! D78 D(13,16,17,19) -106.1636 -100.6015 -121.3692 -DE/DX = 0.0 ! ! D79 D(15,16,17,5) -102.6353 -75.9055 -121.52 -DE/DX = 0.0 ! ! D80 D(15,16,17,6) -102.9677 -73.5967 -120.4695 -DE/DX = 0.0 ! ! D81 D(15,16,17,18) 0.0427 -0.0256 -0.0177 -DE/DX = 0.0 ! ! D82 D(15,16,17,19) 151.1634 179.9903 117.1308 -DE/DX = 0.0 ! ! D83 D(22,16,17,5) 106.1998 104.0958 121.34 -DE/DX = 0.0 ! ! D84 D(22,16,17,6) 105.8673 106.4046 122.3906 -DE/DX = 0.0 ! ! D85 D(22,16,17,18) -151.1222 179.9757 -117.1577 -DE/DX = 0.0 ! ! D86 D(22,16,17,19) -0.0015 -0.0084 -0.0092 -DE/DX = 0.0 ! ! D87 D(13,16,22,21) 111.1081 123.6895 119.7025 -DE/DX = 0.0 ! ! D88 D(13,16,22,23) -69.0669 -56.3065 -61.422 -DE/DX = 0.0 ! ! D89 D(15,16,22,8) 159.4645 118.8603 -168.8258 -DE/DX = 0.0 ! ! D90 D(15,16,22,21) -153.6645 -179.9939 -117.9985 -DE/DX = 0.0 ! ! D91 D(15,16,22,23) 26.1605 0.0101 60.8771 -DE/DX = 0.0 ! ! D92 D(17,16,22,8) -47.441 -61.1409 -50.0445 -DE/DX = 0.0 ! ! D93 D(17,16,22,21) -0.57 0.0049 0.7828 -DE/DX = 0.0 ! ! D94 D(17,16,22,23) 179.2549 -179.9911 179.6584 -DE/DX = 0.0 ! ! D95 D(5,17,19,20) 69.054 101.1594 61.4247 -DE/DX = 0.0 ! ! D96 D(5,17,19,21) -111.1155 -78.8448 -119.6907 -DE/DX = 0.0 ! ! D97 D(6,17,19,20) 45.7318 71.2931 35.1846 -DE/DX = 0.0 ! ! D98 D(6,17,19,21) -134.4378 -108.7111 -145.9307 -DE/DX = 0.0 ! ! D99 D(16,17,19,20) -179.2579 -179.9866 -179.6515 -DE/DX = 0.0 ! ! D100 D(16,17,19,21) 0.5726 0.0092 -0.7668 -DE/DX = 0.0 ! ! D101 D(18,17,19,20) -26.2059 0.0276 -60.864 -DE/DX = 0.0 ! ! D102 D(18,17,19,21) 153.6246 -179.9765 118.0207 -DE/DX = 0.0 ! ! D103 D(17,19,21,8) 91.8444 60.0576 81.8335 -DE/DX = 0.0 ! ! D104 D(17,19,21,22) -0.9291 -0.006 1.301 -DE/DX = 0.0 ! ! D105 D(20,19,21,8) -88.2894 -119.9457 -99.0684 -DE/DX = 0.0 ! ! D106 D(20,19,21,22) 178.937 179.9907 -179.6009 -DE/DX = 0.0 ! ! D107 D(19,21,22,16) 0.9281 0.001 -1.3075 -DE/DX = 0.0 ! ! D108 D(19,21,22,23) -178.9336 179.9978 179.6017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048445 1.572858 1.162116 2 6 0 0.821273 0.946629 1.407693 3 6 0 0.667139 -0.203066 2.185728 4 1 0 -0.325338 -0.492556 2.559972 5 6 0 1.752987 -1.070538 2.298730 6 1 0 1.626160 -2.069575 2.746860 7 6 0 3.137579 -0.521068 2.317726 8 1 0 3.872431 -1.307091 1.992955 9 1 0 3.387308 -0.278683 3.388770 10 6 0 3.305661 0.731623 1.469668 11 1 0 3.637471 1.582358 2.128746 12 1 0 4.125165 0.578801 0.715632 13 6 0 2.052167 1.161048 0.788684 14 1 0 2.164861 1.949143 0.026346 15 1 0 0.976474 0.037010 -1.069220 16 6 0 1.778069 -0.510731 -0.568073 17 6 0 1.623161 -1.671535 0.217403 18 1 0 0.680461 -2.180992 0.430812 19 6 0 2.888783 -2.446061 0.102908 20 8 0 3.292522 -3.506688 0.552086 21 8 0 3.784184 -1.744040 -0.729286 22 6 0 3.139286 -0.569443 -1.166919 23 8 0 3.780029 0.146328 -1.919779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099491 0.000000 3 C 2.171116 1.396744 0.000000 4 H 2.509304 2.171110 1.099487 0.000000 5 C 3.394788 2.393950 1.394397 2.172957 0.000000 6 H 4.310804 3.396866 2.172199 2.516001 1.102262 7 C 3.983805 2.889215 2.494318 3.471496 1.489756 8 H 4.935348 3.838144 3.395575 4.313495 2.154414 9 H 4.493394 3.465630 2.975290 3.810037 2.118072 10 C 3.471641 2.494444 2.889322 3.983909 2.519112 11 H 3.810570 2.975742 3.466101 4.493893 3.258532 12 H 4.313528 3.395578 3.838026 4.935218 3.294503 13 C 2.172927 1.394362 2.393918 3.394760 2.711037 14 H 2.516007 2.172183 3.396779 4.310713 3.801557 15 H 2.896230 2.643216 3.278416 3.891811 3.629424 16 C 3.266658 2.634959 2.985338 3.769525 2.921056 17 C 3.769991 2.985732 2.635276 3.267150 2.170247 18 H 3.893263 3.279655 2.644257 2.897545 2.423331 19 C 5.089297 4.181794 3.782178 4.492652 2.829086 20 O 6.110318 5.164413 4.524969 5.119132 3.369831 21 O 5.410014 4.537093 4.537386 5.410508 3.707862 22 C 4.491713 3.781571 4.181624 5.089130 3.766117 23 O 5.117645 4.524023 5.164044 6.109860 4.835854 6 7 8 9 10 6 H 0.000000 7 C 2.205995 0.000000 8 H 2.489074 1.123973 0.000000 9 H 2.592486 1.126167 1.800352 0.000000 10 C 3.506943 1.522067 2.179773 2.170331 0.000000 11 H 4.214742 2.170255 2.902164 2.261352 1.126158 12 H 4.169510 2.179850 2.291728 2.902651 1.124061 13 C 3.801692 2.519048 3.294744 3.258201 1.489762 14 H 4.882775 3.506928 4.169700 4.214674 2.206118 15 H 4.407069 4.056257 4.423809 5.077938 3.514762 16 C 3.666313 3.190017 3.402852 4.277862 2.833614 17 C 2.560585 2.833441 2.888706 3.887136 3.189693 18 H 2.504164 3.514714 3.659598 4.437940 4.056380 19 C 2.954055 2.944981 2.416008 3.967738 3.484178 20 O 3.107907 3.472091 2.692699 4.298346 4.336521 21 O 4.104464 3.346346 2.758497 4.388983 3.345637 22 C 4.456188 3.484980 3.326624 4.571691 2.944834 23 O 5.597044 4.337581 4.174979 5.339997 3.472168 11 12 13 14 15 11 H 0.000000 12 H 1.800518 0.000000 13 C 2.118126 2.154453 0.000000 14 H 2.592913 2.489125 1.102249 0.000000 15 H 4.438016 3.659711 2.423301 2.503753 0.000000 16 C 3.887317 2.888570 2.170430 2.560063 1.092577 17 C 4.277674 3.401804 2.921291 3.665958 2.234442 18 H 5.078355 4.423072 3.630273 4.407385 2.693929 19 C 4.570855 3.324735 3.765827 4.455080 3.346110 20 O 5.338842 4.172681 4.835517 5.595901 4.533267 21 O 4.388028 2.756745 3.707243 4.102777 3.342294 22 C 3.967347 2.415454 2.828570 2.952398 2.248351 23 O 4.298030 2.692869 3.369116 3.105851 2.931778 16 17 18 19 20 16 C 0.000000 17 C 1.410119 0.000000 18 H 2.234342 1.092599 0.000000 19 C 2.330108 1.488221 2.248215 0.000000 20 O 3.538938 2.503312 2.931730 1.220531 0.000000 21 O 2.360410 2.360402 3.342132 1.409653 2.233960 22 C 1.488279 2.330148 3.345990 2.279673 3.406739 23 O 2.503334 3.538962 4.533103 3.406767 4.437602 21 22 23 21 O 0.000000 22 C 1.409643 0.000000 23 O 2.234006 1.220524 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.914824 1.255827 -1.390345 2 6 0 -2.306599 0.699054 -0.663057 3 6 0 -2.307000 -0.697690 -0.663665 4 1 0 -2.915623 -1.253476 -1.391369 5 6 0 -1.371090 -1.355462 0.133675 6 1 0 -1.213113 -2.441415 0.030082 7 6 0 -0.966000 -0.761651 1.438537 8 1 0 0.044606 -1.147067 1.744227 9 1 0 -1.693005 -1.131318 2.215107 10 6 0 -0.965274 0.760415 1.439163 11 1 0 -1.691613 1.130033 2.216367 12 1 0 0.045944 1.144661 1.744622 13 6 0 -1.370407 1.355575 0.134922 14 1 0 -1.211127 2.441359 0.031703 15 1 0 -0.066646 1.347077 -1.907753 16 6 0 0.291924 0.705065 -1.099686 17 6 0 0.291938 -0.705054 -1.099726 18 1 0 -0.066080 -1.346852 -1.908237 19 6 0 1.425107 -1.139842 -0.238513 20 8 0 1.886073 -2.218803 0.097714 21 8 0 2.077297 -0.000029 0.273929 22 6 0 1.425109 1.139831 -0.238382 23 8 0 1.886034 2.218799 0.097855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201224 0.8808368 0.6753798 ********************************************************************** 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 -- -1.55555 -1.45667 -1.44458 -1.36912 -1.23236 Alpha occ. eigenvalues -- -1.19014 -1.18109 -0.97163 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48018 -0.46965 -0.45537 -0.45531 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05259 0.06311 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10606 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15535 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18172 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 -- -1.55555 -1.45667 -1.44458 -1.36912 -1.23236 1 1 H 1S 0.03401 0.08966 0.00311 0.01204 -0.01245 2 2 C 1S 0.13700 0.34563 0.00914 0.04430 -0.05561 3 1PX 0.03832 0.06828 0.00475 0.00450 0.01090 4 1PY -0.02058 -0.05541 0.00573 -0.00647 0.01010 5 1PZ 0.02401 0.05966 0.00217 0.00924 -0.03137 6 3 C 1S 0.13699 0.34562 -0.00937 0.04430 -0.05565 7 1PX 0.03832 0.06830 -0.00479 0.00450 0.01088 8 1PY 0.02055 0.05532 0.00569 0.00646 -0.01006 9 1PZ 0.02403 0.05970 -0.00221 0.00924 -0.03139 10 4 H 1S 0.03401 0.08966 -0.00316 0.01203 -0.01246 11 5 C 1S 0.15885 0.32828 -0.02947 0.04131 -0.06111 12 1PX 0.00920 -0.03550 -0.00915 -0.00894 0.03844 13 1PY 0.04356 0.09159 0.00102 0.00710 -0.01827 14 1PZ -0.00186 0.00640 0.00085 0.00640 -0.06214 15 6 H 1S 0.04654 0.08599 -0.01502 0.01391 -0.00853 16 7 C 1S 0.14556 0.29655 -0.01748 0.04394 -0.18406 17 1PX 0.00086 -0.03293 -0.00403 -0.00629 0.02034 18 1PY 0.01977 0.04306 0.00899 0.00424 -0.03333 19 1PZ -0.03933 -0.07023 0.00617 -0.00608 -0.00339 20 8 H 1S 0.05890 0.07906 -0.01740 0.01417 -0.05510 21 9 H 1S 0.04082 0.09349 -0.00491 0.01566 -0.07086 22 10 C 1S 0.14558 0.29653 0.01727 0.04392 -0.18403 23 1PX 0.00084 -0.03298 0.00405 -0.00631 0.02037 24 1PY -0.01973 -0.04299 0.00903 -0.00424 0.03333 25 1PZ -0.03936 -0.07026 -0.00612 -0.00608 -0.00337 26 11 H 1S 0.04082 0.09348 0.00485 0.01565 -0.07084 27 12 H 1S 0.05893 0.07904 0.01735 0.01414 -0.05508 28 13 C 1S 0.15888 0.32830 0.02926 0.04131 -0.06107 29 1PX 0.00919 -0.03552 0.00918 -0.00894 0.03842 30 1PY -0.04356 -0.09159 0.00109 -0.00709 0.01831 31 1PZ -0.00191 0.00629 -0.00086 0.00638 -0.06212 32 14 H 1S 0.04657 0.08599 0.01499 0.01392 -0.00848 33 15 H 1S 0.07163 0.03083 0.02591 -0.01433 0.15379 34 16 C 1S 0.27310 0.05628 0.06784 -0.09397 0.48719 35 1PX 0.05308 -0.06863 0.03170 -0.02324 0.03964 36 1PY -0.05239 -0.01354 0.04504 0.05796 -0.11731 37 1PZ 0.06037 0.00237 0.02501 -0.00879 -0.00357 38 17 C 1S 0.27309 0.05622 -0.06791 -0.09397 0.48721 39 1PX 0.05309 -0.06865 -0.03166 -0.02324 0.03967 40 1PY 0.05239 0.01358 0.04503 -0.05796 0.11731 41 1PZ 0.06037 0.00235 -0.02501 -0.00879 -0.00357 42 18 H 1S 0.07163 0.03079 -0.02594 -0.01434 0.15380 43 19 C 1S 0.37142 -0.16149 -0.33433 0.05817 0.08514 44 1PX 0.02023 -0.07452 -0.07369 0.03925 -0.16342 45 1PY 0.06831 0.00114 0.17586 -0.29555 -0.00661 46 1PZ 0.02465 -0.03762 -0.05559 0.02947 -0.13810 47 20 O 1S 0.22134 -0.18487 -0.54535 0.50952 -0.06031 48 1PX -0.03588 0.01479 0.06995 -0.05918 -0.02654 49 1PY 0.09494 -0.06426 -0.15912 0.09967 -0.01851 50 1PZ -0.02351 0.01544 0.05006 -0.04225 -0.02491 51 21 O 1S 0.48279 -0.29354 0.00007 -0.46097 -0.46402 52 1PX -0.11874 0.04258 -0.00001 0.08634 -0.01293 53 1PY 0.00001 0.00004 0.12222 -0.00002 -0.00001 54 1PZ -0.08888 0.04144 0.00000 0.06763 -0.01593 55 22 C 1S 0.37143 -0.16126 0.33443 0.05813 0.08511 56 1PX 0.02023 -0.07448 0.07374 0.03923 -0.16341 57 1PY -0.06830 -0.00102 0.17590 0.29553 0.00663 58 1PZ 0.02465 -0.03758 0.05563 0.02948 -0.13809 59 23 O 1S 0.22135 -0.18451 0.54553 0.50946 -0.06029 60 1PX -0.03588 0.01474 -0.06996 -0.05917 -0.02654 61 1PY -0.09494 0.06416 -0.15918 -0.09965 0.01851 62 1PZ -0.02351 0.01540 -0.05008 -0.04225 -0.02491 6 7 8 9 10 O O O O O Eigenvalues -- -1.19014 -1.18109 -0.97163 -0.89235 -0.86947 1 1 H 1S 0.15073 -0.09028 0.03217 -0.16574 -0.12569 2 2 C 1S 0.42686 -0.24564 0.07564 -0.29945 -0.21360 3 1PX -0.00270 -0.07655 0.00466 -0.02644 0.16776 4 1PY -0.09908 -0.14735 0.04461 -0.17326 0.22310 5 1PZ -0.02611 -0.06429 0.02305 0.01133 0.13335 6 3 C 1S 0.42630 0.24661 -0.07553 0.29957 -0.21351 7 1PX -0.00282 0.07645 -0.00468 0.02628 0.16764 8 1PY 0.09944 -0.14722 0.04469 -0.17317 -0.22336 9 1PZ -0.02617 0.06410 -0.02301 -0.01154 0.13314 10 4 H 1S 0.15052 0.09063 -0.03213 0.16580 -0.12564 11 5 C 1S 0.02097 0.48298 -0.08472 0.03542 0.39326 12 1PX -0.11632 -0.02896 0.06297 -0.15136 0.02167 13 1PY 0.01746 0.00503 -0.00396 0.00438 -0.10850 14 1PZ -0.16416 0.00786 -0.02509 -0.26028 -0.01722 15 6 H 1S -0.00050 0.18257 -0.02200 0.01374 0.22345 16 7 C 1S -0.41559 0.24630 -0.05582 -0.37843 -0.17225 17 1PX -0.02440 -0.02889 0.02451 -0.01376 -0.04454 18 1PY -0.07943 -0.12412 0.02773 0.17818 -0.15645 19 1PZ -0.02791 -0.08486 0.00865 -0.01150 -0.17749 20 8 H 1S -0.15788 0.09035 -0.00595 -0.19074 -0.08913 21 9 H 1S -0.14619 0.09307 -0.03095 -0.17955 -0.09280 22 10 C 1S -0.41507 -0.24725 0.05583 0.37847 -0.17212 23 1PX -0.02437 0.02876 -0.02449 0.01391 -0.04443 24 1PY 0.07974 -0.12401 0.02772 0.17812 0.15669 25 1PZ -0.02802 0.08469 -0.00861 0.01165 -0.17735 26 11 H 1S -0.14600 -0.09340 0.03095 0.17956 -0.09276 27 12 H 1S -0.15766 -0.09070 0.00593 0.19073 -0.08904 28 13 C 1S 0.02204 -0.48295 0.08469 -0.03550 0.39325 29 1PX -0.11642 0.02865 -0.06299 0.15140 0.02182 30 1PY -0.01726 0.00498 -0.00398 0.00402 0.10851 31 1PZ -0.16418 -0.00819 0.02509 0.26029 -0.01708 32 14 H 1S -0.00009 -0.18257 0.02193 -0.01382 0.22346 33 15 H 1S -0.00305 -0.05878 -0.14623 -0.05732 0.02579 34 16 C 1S -0.06280 -0.10680 -0.32419 -0.06521 -0.00560 35 1PX -0.03009 0.02435 -0.09614 0.01929 -0.08780 36 1PY 0.01500 -0.05913 -0.16920 -0.03756 0.03616 37 1PZ -0.02237 -0.02565 -0.04772 0.02035 0.00679 38 17 C 1S -0.06310 0.10675 0.32413 0.06519 -0.00551 39 1PX -0.03002 -0.02443 0.09619 -0.01924 -0.08782 40 1PY -0.01482 -0.05912 -0.16921 -0.03750 -0.03621 41 1PZ -0.02244 0.02556 0.04770 -0.02035 0.00675 42 18 H 1S -0.00324 0.05879 0.14620 0.05726 0.02585 43 19 C 1S -0.02017 0.03623 0.37414 -0.02207 -0.06234 44 1PX 0.05007 -0.05215 -0.09596 -0.01764 0.00996 45 1PY -0.00345 0.02188 0.11167 -0.01949 -0.02100 46 1PZ 0.01777 -0.01859 -0.07697 -0.04023 0.02788 47 20 O 1S 0.03399 -0.07891 -0.30167 0.02807 0.02535 48 1PX 0.01029 -0.01046 -0.05659 0.00145 0.00476 49 1PY 0.00550 -0.00664 0.09875 -0.02095 -0.01802 50 1PZ -0.00045 0.00002 -0.04468 -0.01648 0.01185 51 21 O 1S 0.11734 0.00013 0.00001 -0.00005 0.08633 52 1PX 0.01335 0.00002 0.00000 -0.00003 0.04395 53 1PY 0.00000 -0.00519 -0.25586 0.06203 -0.00005 54 1PZ -0.00345 -0.00001 -0.00001 0.00001 0.04036 55 22 C 1S -0.02008 -0.03626 -0.37414 0.02210 -0.06240 56 1PX 0.04992 0.05228 0.09597 0.01762 0.00992 57 1PY 0.00340 0.02189 0.11167 -0.01951 0.02102 58 1PZ 0.01770 0.01860 0.07697 0.04026 0.02791 59 23 O 1S 0.03378 0.07902 0.30166 -0.02807 0.02538 60 1PX 0.01026 0.01049 0.05659 -0.00145 0.00473 61 1PY -0.00548 -0.00666 0.09875 -0.02096 0.01806 62 1PZ -0.00045 -0.00003 0.04468 0.01649 0.01187 11 12 13 14 15 O O O O O Eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66425 -0.65439 1 1 H 1S 0.05689 0.00924 -0.14431 -0.18815 -0.11481 2 2 C 1S 0.10227 0.01907 -0.01771 -0.03330 -0.01485 3 1PX -0.00788 -0.02114 0.09284 0.14147 0.12361 4 1PY 0.05876 0.02626 -0.09864 -0.10561 -0.15107 5 1PZ 0.01255 0.03327 0.16477 0.20079 0.02639 6 3 C 1S -0.10225 0.01913 -0.01769 -0.03329 -0.01499 7 1PX 0.00789 -0.02117 0.09289 0.14154 0.12377 8 1PY 0.05876 -0.02631 0.09844 0.10534 0.15104 9 1PZ -0.01246 0.03325 0.16482 0.20083 0.02662 10 4 H 1S -0.05689 0.00928 -0.14428 -0.18812 -0.11498 11 5 C 1S -0.02370 0.07066 0.00700 -0.01988 -0.03476 12 1PX 0.08529 -0.02146 -0.04458 -0.08602 0.11280 13 1PY -0.01226 -0.03848 0.18856 0.22570 0.16969 14 1PZ 0.01104 0.02192 0.05278 0.03308 -0.03779 15 6 H 1S 0.00840 0.04936 -0.12829 -0.16421 -0.11151 16 7 C 1S 0.01829 -0.04345 -0.02613 0.00200 -0.02459 17 1PX 0.01267 0.00167 -0.07401 -0.17751 0.16073 18 1PY -0.00936 -0.04866 0.06263 0.11586 0.07210 19 1PZ -0.00204 -0.03931 -0.13205 -0.08083 -0.13784 20 8 H 1S 0.00993 -0.00361 -0.09484 -0.16061 0.06418 21 9 H 1S 0.00376 -0.02459 -0.05601 0.01103 -0.16356 22 10 C 1S -0.01834 -0.04352 -0.02620 0.00200 -0.02451 23 1PX -0.01266 0.00173 -0.07407 -0.17767 0.16074 24 1PY -0.00932 0.04866 -0.06249 -0.11563 -0.07211 25 1PZ 0.00199 -0.03928 -0.13213 -0.08091 -0.13779 26 11 H 1S -0.00379 -0.02465 -0.05610 0.01102 -0.16349 27 12 H 1S -0.00993 -0.00361 -0.09484 -0.16065 0.06438 28 13 C 1S 0.02377 0.07067 0.00706 -0.01984 -0.03498 29 1PX -0.08530 -0.02134 -0.04470 -0.08622 0.11262 30 1PY -0.01220 0.03849 -0.18857 -0.22573 -0.16972 31 1PZ -0.01104 0.02188 0.05262 0.03299 -0.03800 32 14 H 1S -0.00841 0.04938 -0.12828 -0.16425 -0.11154 33 15 H 1S -0.17787 -0.16342 -0.18822 0.07514 -0.01067 34 16 C 1S -0.26798 -0.20586 -0.04218 0.01658 0.01484 35 1PX 0.00515 0.21010 0.08817 -0.00079 -0.16338 36 1PY -0.15527 0.15960 -0.18381 0.03879 0.00048 37 1PZ 0.03294 0.21428 0.15865 -0.13065 0.11001 38 17 C 1S 0.26793 -0.20589 -0.04219 0.01655 0.01476 39 1PX -0.00509 0.21008 0.08812 -0.00080 -0.16336 40 1PY -0.15530 -0.15960 0.18380 -0.03876 -0.00045 41 1PZ -0.03295 0.21428 0.15868 -0.13068 0.11013 42 18 H 1S 0.17784 -0.16343 -0.18821 0.07517 -0.01085 43 19 C 1S -0.15362 0.34325 -0.05024 0.05793 0.01477 44 1PX -0.25266 -0.07861 -0.04707 0.17131 -0.14449 45 1PY -0.14918 0.01659 0.23905 -0.14316 -0.11763 46 1PZ -0.19940 -0.04277 -0.01544 -0.12682 0.26365 47 20 O 1S 0.14432 -0.22790 0.20242 -0.13895 -0.09232 48 1PX -0.07200 -0.10506 0.13692 0.01180 -0.19265 49 1PY -0.17858 0.16554 -0.21807 0.18706 0.12058 50 1PZ -0.05890 -0.06948 0.10790 -0.18566 0.13864 51 21 O 1S -0.00002 -0.29164 -0.13764 0.04875 0.05293 52 1PX -0.00001 -0.20661 -0.23708 0.27223 -0.11906 53 1PY 0.51819 -0.00003 0.00000 -0.00001 0.00004 54 1PZ 0.00002 -0.14985 -0.16935 -0.11691 0.39560 55 22 C 1S 0.15368 0.34324 -0.05022 0.05797 0.01471 56 1PX 0.25266 -0.07866 -0.04705 0.17131 -0.14443 57 1PY -0.14919 -0.01656 -0.23904 0.14320 0.11749 58 1PZ 0.19937 -0.04281 -0.01551 -0.12686 0.26367 59 23 O 1S -0.14435 -0.22789 0.20242 -0.13898 -0.09223 60 1PX 0.07200 -0.10508 0.13692 0.01180 -0.19250 61 1PY -0.17859 -0.16552 0.21807 -0.18709 -0.12051 62 1PZ 0.05888 -0.06950 0.10786 -0.18572 0.13872 16 17 18 19 20 O O O O O Eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 1 1 H 1S 0.24040 -0.10426 -0.01581 -0.01762 0.03401 2 2 C 1S 0.23927 -0.09142 0.00677 0.00481 -0.00336 3 1PX -0.11476 0.04126 -0.06378 0.01143 -0.24434 4 1PY 0.11664 -0.04025 -0.15800 0.13216 -0.21778 5 1PZ -0.08963 0.06001 -0.02599 0.13272 -0.03287 6 3 C 1S -0.23925 0.09144 0.00673 0.00475 -0.00345 7 1PX 0.11478 -0.04131 -0.06365 0.01139 -0.24419 8 1PY 0.11644 -0.04002 0.15808 -0.13226 0.21799 9 1PZ 0.08972 -0.06005 -0.02577 0.13260 -0.03265 10 4 H 1S -0.24036 0.10423 -0.01589 -0.01767 0.03393 11 5 C 1S 0.23342 -0.12559 0.00078 -0.03009 0.01707 12 1PX 0.12175 -0.01673 0.11380 -0.20594 0.09114 13 1PY -0.15034 0.08351 0.02375 -0.00102 -0.05690 14 1PZ -0.00535 -0.02136 0.11264 -0.05984 0.34099 15 6 H 1S 0.22604 -0.11875 -0.00531 -0.03000 0.03496 16 7 C 1S -0.18037 0.09893 0.00333 -0.01618 -0.01555 17 1PX -0.01296 0.01802 0.05207 -0.30673 -0.22846 18 1PY 0.05884 -0.03097 -0.04016 0.03694 -0.28397 19 1PZ -0.15640 0.08696 -0.14763 0.21158 -0.15170 20 8 H 1S -0.13283 0.07749 0.00761 -0.15930 -0.11501 21 9 H 1S -0.16215 0.08600 -0.08944 0.23886 0.09407 22 10 C 1S 0.18039 -0.09895 0.00339 -0.01614 -0.01558 23 1PX 0.01311 -0.01802 0.05208 -0.30673 -0.22819 24 1PY 0.05870 -0.03090 0.04026 -0.03682 0.28428 25 1PZ 0.15644 -0.08705 -0.14752 0.21164 -0.15153 26 11 H 1S 0.16215 -0.08608 -0.08937 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20 21 22 23 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677294 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263234 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264545 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677299 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263253 Mulliken charges: 1 1 H 0.140074 2 C -0.148953 3 C -0.148979 4 H 0.140070 5 C -0.080714 6 H 0.138093 7 C -0.151513 8 H 0.107470 9 H 0.102885 10 C -0.151503 11 H 0.102914 12 H 0.107490 13 C -0.080708 14 H 0.138120 15 H 0.170632 16 C -0.205239 17 C -0.205129 18 H 0.170612 19 C 0.322706 20 O -0.263234 21 O -0.264545 22 C 0.322701 23 O -0.263253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.008879 3 C -0.008910 5 C 0.057379 7 C 0.058843 10 C 0.058902 13 C 0.057412 16 C -0.034607 17 C -0.034517 19 C 0.322706 20 O -0.263234 21 O -0.264545 22 C 0.322701 23 O -0.263253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0001 Z= -1.7783 Tot= 5.5637 N-N= 4.705596718884D+02 E-N=-8.432708442830D+02 KE=-4.715044087556D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555547 -1.376119 2 O -1.456667 -1.327796 3 O -1.444580 -1.217897 4 O -1.369120 -1.145830 5 O -1.232361 -1.113408 6 O -1.190139 -1.112259 7 O -1.181086 -1.101756 8 O -0.971630 -0.881506 9 O -0.892353 -0.842385 10 O -0.869474 -0.816808 11 O -0.832268 -0.754368 12 O -0.810287 -0.749300 13 O -0.679672 -0.639161 14 O -0.664247 -0.629678 15 O -0.654392 -0.615148 16 O -0.646800 -0.643042 17 O -0.632041 -0.595814 18 O -0.590503 -0.525182 19 O -0.583281 -0.553992 20 O -0.570268 -0.509093 21 O -0.555327 -0.523299 22 O -0.548268 -0.514517 23 O -0.542763 -0.508648 24 O -0.529830 -0.514940 25 O -0.523251 -0.511967 26 O -0.480179 -0.473174 27 O -0.469645 -0.493687 28 O -0.455368 -0.453140 29 O -0.455307 -0.425933 30 O -0.445463 -0.442844 31 O -0.432452 -0.396185 32 O -0.425439 -0.394447 33 O -0.366694 -0.382897 34 O -0.342748 -0.389001 35 V -0.040448 -0.296902 36 V -0.020117 -0.296941 37 V 0.033842 -0.254349 38 V 0.052594 -0.227819 39 V 0.063108 -0.248694 40 V 0.067007 -0.244170 41 V 0.093137 -0.254175 42 V 0.106056 -0.202541 43 V 0.115639 -0.250955 44 V 0.118893 -0.254752 45 V 0.123462 -0.291266 46 V 0.127544 -0.301559 47 V 0.132485 -0.283552 48 V 0.138318 -0.200436 49 V 0.143076 -0.212372 50 V 0.146722 -0.270035 51 V 0.147399 -0.259336 52 V 0.154498 -0.248423 53 V 0.155348 -0.274846 54 V 0.157694 -0.249806 55 V 0.158960 -0.262719 56 V 0.163876 -0.209428 57 V 0.175672 -0.215835 58 V 0.181715 -0.167717 59 V 0.190906 -0.185494 60 V 0.195315 -0.111874 61 V 0.226267 -0.079683 62 V 0.229786 -0.088318 Total kinetic energy from orbitals=-4.715044087556D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RAM1|ZDO|C10H10O3|JAS213|10-Feb-201 6|0||# opt=(calcfc,qst2) freq am1 geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|H,-0.0484452947,1.572 8575546,1.1621164481|C,0.8212733307,0.9466287601,1.4076926138|C,0.6671 388125,-0.2030663922,2.1857277954|H,-0.3253375751,-0.4925561083,2.5599 724059|C,1.7529868641,-1.0705380778,2.2987295441|H,1.6261602676,-2.069 5751813,2.7468599412|C,3.1375785618,-0.5210684115,2.3177255059|H,3.872 4309313,-1.3070906694,1.9929547709|H,3.3873078827,-0.278682733,3.38877 03848|C,3.3056608625,0.7316230704,1.469668311|H,3.6374709816,1.5823576 219,2.1287463761|H,4.1251651789,0.5788011868,0.7156318544|C,2.05216720 74,1.1610484444,0.788684348|H,2.1648608903,1.949142551,0.0263459137|H, 0.976474478,0.0370103782,-1.0692200968|C,1.7780693876,-0.5107311801,-0 .5680730658|C,1.6231606572,-1.6715350386,0.2174029155|H,0.6804614649,- 2.1809919269,0.4308124475|C,2.8887833611,-2.4460610499,0.1029079883|O, 3.2925222141,-3.5066883245,0.5520863093|O,3.7841837494,-1.7440396528,- 0.7292857508|C,3.1392856344,-0.5694428409,-1.1669187654|O,3.7800292417 ,0.1463278597,-1.9197792551||Version=EM64W-G09RevD.01|State=1-A|HF=-0. 0504198|RMSD=6.394e-009|RMSF=1.874e-005|Dipole=-1.6566488,0.9469078,1. 0725492|PG=C01 [X(C10H10O3)]||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 10 11:58:31 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=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=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_QST2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.0484452947,1.5728575546,1.1621164481 C,0,0.8212733307,0.9466287601,1.4076926138 C,0,0.6671388125,-0.2030663922,2.1857277954 H,0,-0.3253375751,-0.4925561083,2.5599724059 C,0,1.7529868641,-1.0705380778,2.2987295441 H,0,1.6261602676,-2.0695751813,2.7468599412 C,0,3.1375785618,-0.5210684115,2.3177255059 H,0,3.8724309313,-1.3070906694,1.9929547709 H,0,3.3873078827,-0.278682733,3.3887703848 C,0,3.3056608625,0.7316230704,1.469668311 H,0,3.6374709816,1.5823576219,2.1287463761 H,0,4.1251651789,0.5788011868,0.7156318544 C,0,2.0521672074,1.1610484444,0.788684348 H,0,2.1648608903,1.949142551,0.0263459137 H,0,0.976474478,0.0370103782,-1.0692200968 C,0,1.7780693876,-0.5107311801,-0.5680730658 C,0,1.6231606572,-1.6715350386,0.2174029155 H,0,0.6804614649,-2.1809919269,0.4308124475 C,0,2.8887833611,-2.4460610499,0.1029079883 O,0,3.2925222141,-3.5066883245,0.5520863093 O,0,3.7841837494,-1.7440396528,-0.7292857508 C,0,3.1392856344,-0.5694428409,-1.1669187654 O,0,3.7800292417,0.1463278597,-1.9197792551 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(2,13) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(5,17) 2.1702 calculate D2E/DX2 analytically ! ! R9 R(6,17) 2.5606 calculate D2E/DX2 analytically ! ! R10 R(6,18) 2.5042 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.124 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.5221 calculate D2E/DX2 analytically ! ! R14 R(8,21) 2.7585 calculate D2E/DX2 analytically ! ! R15 R(8,22) 3.3266 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.1241 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.4898 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.1022 calculate D2E/DX2 analytically ! ! R20 R(13,16) 2.1704 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4883 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.4882 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.2205 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.4097 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.4096 calculate D2E/DX2 analytically ! ! R29 R(22,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 120.3942 calculate D2E/DX2 analytically ! ! A2 A(1,2,13) 120.7667 calculate D2E/DX2 analytically ! ! A3 A(3,2,13) 118.1174 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 120.3938 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 118.1177 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.7669 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.4775 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 119.6915 calculate D2E/DX2 analytically ! ! A9 A(3,5,17) 92.7498 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 115.8519 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 97.5865 calculate D2E/DX2 analytically ! ! A12 A(7,5,17) 99.7858 calculate D2E/DX2 analytically ! ! A13 A(5,6,17) 57.1549 calculate D2E/DX2 analytically ! ! A14 A(5,6,18) 73.0081 calculate D2E/DX2 analytically ! ! A15 A(5,7,8) 110.2446 calculate D2E/DX2 analytically ! ! A16 A(5,7,9) 107.314 calculate D2E/DX2 analytically ! ! A17 A(5,7,10) 113.5211 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 106.2806 calculate D2E/DX2 analytically ! ! A19 A(8,7,10) 110.021 calculate D2E/DX2 analytically ! ! A20 A(9,7,10) 109.1641 calculate D2E/DX2 analytically ! ! A21 L(7,8,21,12,-1) 135.3887 calculate D2E/DX2 analytically ! ! A22 L(7,8,21,12,-2) 232.7214 calculate D2E/DX2 analytically ! ! A23 A(7,8,22) 88.5851 calculate D2E/DX2 analytically ! ! A24 A(7,10,11) 109.1588 calculate D2E/DX2 analytically ! ! A25 A(7,10,12) 110.0218 calculate D2E/DX2 analytically ! ! A26 A(7,10,13) 113.5163 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 106.2893 calculate D2E/DX2 analytically ! ! A28 A(11,10,13) 107.3182 calculate D2E/DX2 analytically ! ! A29 A(12,10,13) 110.242 calculate D2E/DX2 analytically ! ! A30 A(2,13,10) 119.7033 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 120.48 calculate D2E/DX2 analytically ! ! A32 A(2,13,16) 92.7272 calculate D2E/DX2 analytically ! ! A33 A(10,13,14) 115.8628 calculate D2E/DX2 analytically ! ! A34 A(10,13,16) 99.7864 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 97.5443 calculate D2E/DX2 analytically ! ! A36 A(13,16,15) 89.6121 calculate D2E/DX2 analytically ! ! A37 A(13,16,17) 107.4419 calculate D2E/DX2 analytically ! ! A38 A(13,16,22) 99.5791 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 125.9865 calculate D2E/DX2 analytically ! ! A40 A(15,16,22) 120.4144 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 106.9859 calculate D2E/DX2 analytically ! ! A42 A(5,17,16) 107.4378 calculate D2E/DX2 analytically ! ! A43 A(5,17,18) 89.6229 calculate D2E/DX2 analytically ! ! A44 A(5,17,19) 99.6152 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 132.6948 calculate D2E/DX2 analytically ! ! A46 A(6,17,19) 89.662 calculate D2E/DX2 analytically ! ! A47 A(16,17,18) 125.9744 calculate D2E/DX2 analytically ! ! A48 A(16,17,19) 106.9864 calculate D2E/DX2 analytically ! ! A49 A(18,17,19) 120.405 calculate D2E/DX2 analytically ! ! A50 A(17,19,20) 134.85 calculate D2E/DX2 analytically ! ! A51 A(17,19,21) 109.0516 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 116.0982 calculate D2E/DX2 analytically ! ! A53 A(8,21,19) 61.0931 calculate D2E/DX2 analytically ! ! A54 A(19,21,22) 107.918 calculate D2E/DX2 analytically ! ! A55 A(8,22,16) 80.1025 calculate D2E/DX2 analytically ! ! A56 A(8,22,23) 126.8882 calculate D2E/DX2 analytically ! ! A57 A(16,22,21) 109.0494 calculate D2E/DX2 analytically ! ! A58 A(16,22,23) 134.8471 calculate D2E/DX2 analytically ! ! A59 A(21,22,23) 116.1032 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) -0.0063 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,5) 170.3369 calculate D2E/DX2 analytically ! ! D3 D(13,2,3,4) -170.3485 calculate D2E/DX2 analytically ! ! D4 D(13,2,3,5) -0.0053 calculate D2E/DX2 analytically ! ! D5 D(1,2,13,10) 155.3551 calculate D2E/DX2 analytically ! ! D6 D(1,2,13,14) -1.3525 calculate D2E/DX2 analytically ! ! D7 D(1,2,13,16) -101.7546 calculate D2E/DX2 analytically ! ! D8 D(3,2,13,10) -34.3403 calculate D2E/DX2 analytically ! ! D9 D(3,2,13,14) 168.9522 calculate D2E/DX2 analytically ! ! D10 D(3,2,13,16) 68.55 calculate D2E/DX2 analytically ! ! D11 D(2,3,5,6) -169.0067 calculate D2E/DX2 analytically ! ! D12 D(2,3,5,7) 34.3591 calculate D2E/DX2 analytically ! ! D13 D(2,3,5,17) -68.5419 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 1.2989 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) -155.3352 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,17) 101.7638 calculate D2E/DX2 analytically ! ! D17 D(3,5,6,17) 97.7322 calculate D2E/DX2 analytically ! ! D18 D(3,5,6,18) 76.4479 calculate D2E/DX2 analytically ! ! D19 D(7,5,6,17) -104.7777 calculate D2E/DX2 analytically ! ! D20 D(7,5,6,18) -126.0619 calculate D2E/DX2 analytically ! ! D21 D(3,5,7,8) -156.8429 calculate D2E/DX2 analytically ! ! D22 D(3,5,7,9) 87.8194 calculate D2E/DX2 analytically ! ! D23 D(3,5,7,10) -32.8909 calculate D2E/DX2 analytically ! ! D24 D(6,5,7,8) 45.4791 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,9) -69.8586 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,10) 169.4311 calculate D2E/DX2 analytically ! ! D27 D(17,5,7,8) -57.9617 calculate D2E/DX2 analytically ! ! D28 D(17,5,7,9) -173.2994 calculate D2E/DX2 analytically ! ! D29 D(17,5,7,10) 65.9903 calculate D2E/DX2 analytically ! ! D30 D(3,5,17,16) 59.3298 calculate D2E/DX2 analytically ! ! D31 D(3,5,17,18) -68.5252 calculate D2E/DX2 analytically ! ! D32 D(3,5,17,19) 170.6632 calculate D2E/DX2 analytically ! ! D33 D(6,5,17,16) -179.4273 calculate D2E/DX2 analytically ! ! D34 D(6,5,17,18) 52.7176 calculate D2E/DX2 analytically ! ! D35 D(6,5,17,19) -68.094 calculate D2E/DX2 analytically ! ! D36 D(7,5,17,16) -61.4344 calculate D2E/DX2 analytically ! ! D37 D(7,5,17,18) 170.7105 calculate D2E/DX2 analytically ! ! D38 D(7,5,17,19) 49.8989 calculate D2E/DX2 analytically ! ! D39 D(5,6,17,16) 0.7433 calculate D2E/DX2 analytically ! ! D40 D(5,6,17,19) 113.8256 calculate D2E/DX2 analytically ! ! D41 D(5,7,8,22) 82.242 calculate D2E/DX2 analytically ! ! D42 D(9,7,8,22) -161.771 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,22) -43.7104 calculate D2E/DX2 analytically ! ! D44 D(5,7,10,11) 119.6866 calculate D2E/DX2 analytically ! ! D45 D(5,7,10,12) -124.0411 calculate D2E/DX2 analytically ! ! D46 D(5,7,10,13) 0.026 calculate D2E/DX2 analytically ! ! D47 D(8,7,10,11) -116.2399 calculate D2E/DX2 analytically ! ! D48 D(8,7,10,12) 0.0324 calculate D2E/DX2 analytically ! ! D49 D(8,7,10,13) 124.0995 calculate D2E/DX2 analytically ! ! D50 D(9,7,10,11) 0.0245 calculate D2E/DX2 analytically ! ! D51 D(9,7,10,12) 116.2968 calculate D2E/DX2 analytically ! ! D52 D(9,7,10,13) -119.6361 calculate D2E/DX2 analytically ! ! D53 D(5,7,21,19) -31.2173 calculate D2E/DX2 analytically ! ! D54 D(9,7,21,19) 108.0963 calculate D2E/DX2 analytically ! ! D55 D(10,7,21,19) -144.9411 calculate D2E/DX2 analytically ! ! D56 D(7,8,22,16) -40.7485 calculate D2E/DX2 analytically ! ! D57 D(7,8,22,23) 99.0789 calculate D2E/DX2 analytically ! ! D58 D(7,10,13,2) 32.8494 calculate D2E/DX2 analytically ! ! D59 D(7,10,13,14) -169.4044 calculate D2E/DX2 analytically ! ! D60 D(7,10,13,16) -66.0085 calculate D2E/DX2 analytically ! ! D61 D(11,10,13,2) -87.8541 calculate D2E/DX2 analytically ! ! D62 D(11,10,13,14) 69.8921 calculate D2E/DX2 analytically ! ! D63 D(11,10,13,16) 173.2879 calculate D2E/DX2 analytically ! ! D64 D(12,10,13,2) 156.7969 calculate D2E/DX2 analytically ! ! D65 D(12,10,13,14) -45.4569 calculate D2E/DX2 analytically ! ! D66 D(12,10,13,16) 57.939 calculate D2E/DX2 analytically ! ! D67 D(2,13,16,15) 68.4665 calculate D2E/DX2 analytically ! ! D68 D(2,13,16,17) -59.3983 calculate D2E/DX2 analytically ! ! D69 D(2,13,16,22) -170.7177 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,15) -170.7621 calculate D2E/DX2 analytically ! ! D71 D(10,13,16,17) 61.373 calculate D2E/DX2 analytically ! ! D72 D(10,13,16,22) -49.9464 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,15) -52.7689 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,17) 179.3663 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,22) 68.0469 calculate D2E/DX2 analytically ! ! D76 D(13,16,17,5) 0.0377 calculate D2E/DX2 analytically ! ! D77 D(13,16,17,18) 102.7157 calculate D2E/DX2 analytically ! ! D78 D(13,16,17,19) -106.1636 calculate D2E/DX2 analytically ! ! D79 D(15,16,17,5) -102.6353 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,6) -102.9677 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,18) 0.0427 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,19) 151.1634 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,5) 106.1998 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,6) 105.8673 calculate D2E/DX2 analytically ! ! D85 D(22,16,17,18) -151.1222 calculate D2E/DX2 analytically ! ! D86 D(22,16,17,19) -0.0015 calculate D2E/DX2 analytically ! ! D87 D(13,16,22,21) 111.1081 calculate D2E/DX2 analytically ! ! D88 D(13,16,22,23) -69.0669 calculate D2E/DX2 analytically ! ! D89 D(15,16,22,8) 159.4645 calculate D2E/DX2 analytically ! ! D90 D(15,16,22,21) -153.6645 calculate D2E/DX2 analytically ! ! D91 D(15,16,22,23) 26.1605 calculate D2E/DX2 analytically ! ! D92 D(17,16,22,8) -47.441 calculate D2E/DX2 analytically ! ! D93 D(17,16,22,21) -0.57 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,23) 179.2549 calculate D2E/DX2 analytically ! ! D95 D(5,17,19,20) 69.054 calculate D2E/DX2 analytically ! ! D96 D(5,17,19,21) -111.1155 calculate D2E/DX2 analytically ! ! D97 D(6,17,19,20) 45.7318 calculate D2E/DX2 analytically ! ! D98 D(6,17,19,21) -134.4378 calculate D2E/DX2 analytically ! ! D99 D(16,17,19,20) -179.2579 calculate D2E/DX2 analytically ! ! D100 D(16,17,19,21) 0.5726 calculate D2E/DX2 analytically ! ! D101 D(18,17,19,20) -26.2059 calculate D2E/DX2 analytically ! ! D102 D(18,17,19,21) 153.6246 calculate D2E/DX2 analytically ! ! D103 D(17,19,21,8) 91.8444 calculate D2E/DX2 analytically ! ! D104 D(17,19,21,22) -0.9291 calculate D2E/DX2 analytically ! ! D105 D(20,19,21,8) -88.2894 calculate D2E/DX2 analytically ! ! D106 D(20,19,21,22) 178.937 calculate D2E/DX2 analytically ! ! D107 D(19,21,22,16) 0.9281 calculate D2E/DX2 analytically ! ! D108 D(19,21,22,23) -178.9336 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 1 0 -0.048445 1.572858 1.162116 2 6 0 0.821273 0.946629 1.407693 3 6 0 0.667139 -0.203066 2.185728 4 1 0 -0.325338 -0.492556 2.559972 5 6 0 1.752987 -1.070538 2.298730 6 1 0 1.626160 -2.069575 2.746860 7 6 0 3.137579 -0.521068 2.317726 8 1 0 3.872431 -1.307091 1.992955 9 1 0 3.387308 -0.278683 3.388770 10 6 0 3.305661 0.731623 1.469668 11 1 0 3.637471 1.582358 2.128746 12 1 0 4.125165 0.578801 0.715632 13 6 0 2.052167 1.161048 0.788684 14 1 0 2.164861 1.949143 0.026346 15 1 0 0.976474 0.037010 -1.069220 16 6 0 1.778069 -0.510731 -0.568073 17 6 0 1.623161 -1.671535 0.217403 18 1 0 0.680461 -2.180992 0.430812 19 6 0 2.888783 -2.446061 0.102908 20 8 0 3.292522 -3.506688 0.552086 21 8 0 3.784184 -1.744040 -0.729286 22 6 0 3.139286 -0.569443 -1.166919 23 8 0 3.780029 0.146328 -1.919779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099491 0.000000 3 C 2.171116 1.396744 0.000000 4 H 2.509304 2.171110 1.099487 0.000000 5 C 3.394788 2.393950 1.394397 2.172957 0.000000 6 H 4.310804 3.396866 2.172199 2.516001 1.102262 7 C 3.983805 2.889215 2.494318 3.471496 1.489756 8 H 4.935348 3.838144 3.395575 4.313495 2.154414 9 H 4.493394 3.465630 2.975290 3.810037 2.118072 10 C 3.471641 2.494444 2.889322 3.983909 2.519112 11 H 3.810570 2.975742 3.466101 4.493893 3.258532 12 H 4.313528 3.395578 3.838026 4.935218 3.294503 13 C 2.172927 1.394362 2.393918 3.394760 2.711037 14 H 2.516007 2.172183 3.396779 4.310713 3.801557 15 H 2.896230 2.643216 3.278416 3.891811 3.629424 16 C 3.266658 2.634959 2.985338 3.769525 2.921056 17 C 3.769991 2.985732 2.635276 3.267150 2.170247 18 H 3.893263 3.279655 2.644257 2.897545 2.423331 19 C 5.089297 4.181794 3.782178 4.492652 2.829086 20 O 6.110318 5.164413 4.524969 5.119132 3.369831 21 O 5.410014 4.537093 4.537386 5.410508 3.707862 22 C 4.491713 3.781571 4.181624 5.089130 3.766117 23 O 5.117645 4.524023 5.164044 6.109860 4.835854 6 7 8 9 10 6 H 0.000000 7 C 2.205995 0.000000 8 H 2.489074 1.123973 0.000000 9 H 2.592486 1.126167 1.800352 0.000000 10 C 3.506943 1.522067 2.179773 2.170331 0.000000 11 H 4.214742 2.170255 2.902164 2.261352 1.126158 12 H 4.169510 2.179850 2.291728 2.902651 1.124061 13 C 3.801692 2.519048 3.294744 3.258201 1.489762 14 H 4.882775 3.506928 4.169700 4.214674 2.206118 15 H 4.407069 4.056257 4.423809 5.077938 3.514762 16 C 3.666313 3.190017 3.402852 4.277862 2.833614 17 C 2.560585 2.833441 2.888706 3.887136 3.189693 18 H 2.504164 3.514714 3.659598 4.437940 4.056380 19 C 2.954055 2.944981 2.416008 3.967738 3.484178 20 O 3.107907 3.472091 2.692699 4.298346 4.336521 21 O 4.104464 3.346346 2.758497 4.388983 3.345637 22 C 4.456188 3.484980 3.326624 4.571691 2.944834 23 O 5.597044 4.337581 4.174979 5.339997 3.472168 11 12 13 14 15 11 H 0.000000 12 H 1.800518 0.000000 13 C 2.118126 2.154453 0.000000 14 H 2.592913 2.489125 1.102249 0.000000 15 H 4.438016 3.659711 2.423301 2.503753 0.000000 16 C 3.887317 2.888570 2.170430 2.560063 1.092577 17 C 4.277674 3.401804 2.921291 3.665958 2.234442 18 H 5.078355 4.423072 3.630273 4.407385 2.693929 19 C 4.570855 3.324735 3.765827 4.455080 3.346110 20 O 5.338842 4.172681 4.835517 5.595901 4.533267 21 O 4.388028 2.756745 3.707243 4.102777 3.342294 22 C 3.967347 2.415454 2.828570 2.952398 2.248351 23 O 4.298030 2.692869 3.369116 3.105851 2.931778 16 17 18 19 20 16 C 0.000000 17 C 1.410119 0.000000 18 H 2.234342 1.092599 0.000000 19 C 2.330108 1.488221 2.248215 0.000000 20 O 3.538938 2.503312 2.931730 1.220531 0.000000 21 O 2.360410 2.360402 3.342132 1.409653 2.233960 22 C 1.488279 2.330148 3.345990 2.279673 3.406739 23 O 2.503334 3.538962 4.533103 3.406767 4.437602 21 22 23 21 O 0.000000 22 C 1.409643 0.000000 23 O 2.234006 1.220524 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.914824 1.255827 -1.390345 2 6 0 -2.306599 0.699054 -0.663057 3 6 0 -2.307000 -0.697690 -0.663665 4 1 0 -2.915623 -1.253476 -1.391369 5 6 0 -1.371090 -1.355462 0.133675 6 1 0 -1.213113 -2.441415 0.030082 7 6 0 -0.966000 -0.761651 1.438537 8 1 0 0.044606 -1.147067 1.744227 9 1 0 -1.693005 -1.131318 2.215107 10 6 0 -0.965274 0.760415 1.439163 11 1 0 -1.691613 1.130033 2.216367 12 1 0 0.045944 1.144661 1.744622 13 6 0 -1.370407 1.355575 0.134922 14 1 0 -1.211127 2.441359 0.031703 15 1 0 -0.066646 1.347077 -1.907753 16 6 0 0.291924 0.705065 -1.099686 17 6 0 0.291938 -0.705054 -1.099726 18 1 0 -0.066080 -1.346852 -1.908237 19 6 0 1.425107 -1.139842 -0.238513 20 8 0 1.886073 -2.218803 0.097714 21 8 0 2.077297 -0.000029 0.273929 22 6 0 1.425109 1.139831 -0.238382 23 8 0 1.886034 2.218799 0.097855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201224 0.8808368 0.6753798 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom H1 Shell 1 S 6 bf 1 - 1 -5.508218201646 2.373169901581 -2.627371268548 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 C2 Shell 2 SP 6 bf 2 - 5 -4.358841214378 1.321020249117 -1.252996926080 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 C3 Shell 3 SP 6 bf 6 - 9 -4.359597339957 -1.318443934283 -1.254144236294 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 H4 Shell 4 S 6 bf 10 - 10 -5.509728627481 -2.368725921968 -2.629305535435 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 C5 Shell 5 SP 6 bf 11 - 14 -2.590983799401 -2.561452800329 0.252609995908 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 H6 Shell 6 S 6 bf 15 - 15 -2.292452044040 -4.613605685518 0.056846923566 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 C7 Shell 7 SP 6 bf 16 - 19 -1.825474871599 -1.439312596160 2.718440190416 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 H8 Shell 8 S 6 bf 20 - 20 0.084292590772 -2.167642161739 3.296111528117 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 H9 Shell 9 S 6 bf 21 - 21 -3.199316483906 -2.137881127180 4.185946176734 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 C10 Shell 10 SP 6 bf 22 - 25 -1.824104415131 1.436977030417 2.719624516569 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 26 - 26 -3.196685225836 2.135453542081 4.188327377406 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 27 - 27 0.086822439657 2.163095037792 3.296857104760 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 28 - 31 -2.589694519023 2.561664715357 0.254966134341 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 32 - 32 -2.288697497259 4.613499679280 0.059910413895 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 33 - 33 -0.125943527472 2.545606583511 -3.605129995866 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 34 - 37 0.551657076835 1.332379904407 -2.078105863057 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 C17 Shell 17 SP 6 bf 38 - 41 0.551682921754 -1.332358306963 -2.078181862159 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 H18 Shell 18 S 6 bf 42 - 42 -0.124872207256 -2.545181991619 -3.606045760611 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 C19 Shell 19 SP 6 bf 43 - 46 2.693061157510 -2.153988816617 -0.450724138452 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 O20 Shell 20 SP 6 bf 47 - 50 3.564161831004 -4.192930213013 0.184653078549 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 O21 Shell 21 SP 6 bf 51 - 54 3.925522854818 -0.000055301218 0.517651433701 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 C22 Shell 22 SP 6 bf 55 - 58 2.693064805292 2.153968109556 -0.450476405711 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 O23 Shell 23 SP 6 bf 59 - 62 3.564087810809 4.192921866327 0.184918563136 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 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 470.5596718884 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\Exo_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) = -0.504197708605E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.40D-09 Max=8.83D-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 -- -1.55555 -1.45667 -1.44458 -1.36912 -1.23236 Alpha occ. eigenvalues -- -1.19014 -1.18109 -0.97163 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48018 -0.46965 -0.45537 -0.45531 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05259 0.06311 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10606 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15535 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18172 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 -- -1.55555 -1.45667 -1.44458 -1.36912 -1.23236 1 1 H 1S 0.03401 0.08966 0.00311 0.01204 -0.01245 2 2 C 1S 0.13700 0.34563 0.00914 0.04430 -0.05561 3 1PX 0.03832 0.06828 0.00475 0.00450 0.01090 4 1PY -0.02058 -0.05541 0.00573 -0.00647 0.01010 5 1PZ 0.02401 0.05966 0.00217 0.00924 -0.03137 6 3 C 1S 0.13699 0.34562 -0.00937 0.04430 -0.05565 7 1PX 0.03832 0.06830 -0.00479 0.00450 0.01088 8 1PY 0.02055 0.05532 0.00569 0.00646 -0.01006 9 1PZ 0.02403 0.05970 -0.00221 0.00924 -0.03139 10 4 H 1S 0.03401 0.08966 -0.00316 0.01203 -0.01246 11 5 C 1S 0.15885 0.32828 -0.02947 0.04131 -0.06111 12 1PX 0.00920 -0.03550 -0.00915 -0.00894 0.03844 13 1PY 0.04356 0.09159 0.00102 0.00710 -0.01827 14 1PZ -0.00186 0.00640 0.00085 0.00640 -0.06214 15 6 H 1S 0.04654 0.08599 -0.01502 0.01391 -0.00853 16 7 C 1S 0.14556 0.29655 -0.01748 0.04394 -0.18406 17 1PX 0.00086 -0.03293 -0.00403 -0.00629 0.02034 18 1PY 0.01977 0.04306 0.00899 0.00424 -0.03333 19 1PZ -0.03933 -0.07023 0.00617 -0.00608 -0.00339 20 8 H 1S 0.05890 0.07906 -0.01740 0.01417 -0.05510 21 9 H 1S 0.04082 0.09349 -0.00491 0.01566 -0.07086 22 10 C 1S 0.14558 0.29653 0.01727 0.04392 -0.18403 23 1PX 0.00084 -0.03298 0.00405 -0.00631 0.02037 24 1PY -0.01973 -0.04299 0.00903 -0.00424 0.03333 25 1PZ -0.03936 -0.07026 -0.00612 -0.00608 -0.00337 26 11 H 1S 0.04082 0.09348 0.00485 0.01565 -0.07084 27 12 H 1S 0.05893 0.07904 0.01735 0.01414 -0.05508 28 13 C 1S 0.15888 0.32830 0.02926 0.04131 -0.06107 29 1PX 0.00919 -0.03552 0.00918 -0.00894 0.03842 30 1PY -0.04356 -0.09159 0.00109 -0.00709 0.01831 31 1PZ -0.00191 0.00629 -0.00086 0.00638 -0.06212 32 14 H 1S 0.04657 0.08599 0.01499 0.01392 -0.00848 33 15 H 1S 0.07163 0.03083 0.02591 -0.01433 0.15379 34 16 C 1S 0.27310 0.05628 0.06784 -0.09397 0.48719 35 1PX 0.05308 -0.06863 0.03170 -0.02324 0.03964 36 1PY -0.05239 -0.01354 0.04504 0.05796 -0.11731 37 1PZ 0.06037 0.00237 0.02501 -0.00879 -0.00357 38 17 C 1S 0.27309 0.05622 -0.06791 -0.09397 0.48721 39 1PX 0.05309 -0.06865 -0.03166 -0.02324 0.03967 40 1PY 0.05239 0.01358 0.04503 -0.05796 0.11731 41 1PZ 0.06037 0.00235 -0.02501 -0.00879 -0.00357 42 18 H 1S 0.07163 0.03079 -0.02594 -0.01434 0.15380 43 19 C 1S 0.37142 -0.16149 -0.33433 0.05817 0.08514 44 1PX 0.02023 -0.07452 -0.07369 0.03925 -0.16342 45 1PY 0.06831 0.00114 0.17586 -0.29555 -0.00661 46 1PZ 0.02465 -0.03762 -0.05559 0.02947 -0.13810 47 20 O 1S 0.22134 -0.18487 -0.54535 0.50952 -0.06031 48 1PX -0.03588 0.01479 0.06995 -0.05918 -0.02654 49 1PY 0.09494 -0.06426 -0.15912 0.09967 -0.01851 50 1PZ -0.02351 0.01544 0.05006 -0.04225 -0.02491 51 21 O 1S 0.48279 -0.29354 0.00007 -0.46097 -0.46402 52 1PX -0.11874 0.04258 -0.00001 0.08634 -0.01293 53 1PY 0.00001 0.00004 0.12222 -0.00002 -0.00001 54 1PZ -0.08888 0.04144 0.00000 0.06763 -0.01593 55 22 C 1S 0.37143 -0.16126 0.33443 0.05813 0.08511 56 1PX 0.02023 -0.07448 0.07374 0.03923 -0.16341 57 1PY -0.06830 -0.00102 0.17590 0.29553 0.00663 58 1PZ 0.02465 -0.03758 0.05563 0.02948 -0.13809 59 23 O 1S 0.22135 -0.18451 0.54553 0.50946 -0.06029 60 1PX -0.03588 0.01474 -0.06996 -0.05917 -0.02654 61 1PY -0.09494 0.06416 -0.15918 -0.09965 0.01851 62 1PZ -0.02351 0.01540 -0.05008 -0.04225 -0.02491 6 7 8 9 10 O O O O O Eigenvalues -- -1.19014 -1.18109 -0.97163 -0.89235 -0.86947 1 1 H 1S 0.15073 -0.09028 0.03217 -0.16574 -0.12569 2 2 C 1S 0.42686 -0.24564 0.07564 -0.29945 -0.21360 3 1PX -0.00270 -0.07655 0.00466 -0.02644 0.16776 4 1PY -0.09908 -0.14735 0.04461 -0.17326 0.22310 5 1PZ -0.02611 -0.06429 0.02305 0.01133 0.13335 6 3 C 1S 0.42630 0.24661 -0.07553 0.29957 -0.21351 7 1PX -0.00282 0.07645 -0.00468 0.02628 0.16764 8 1PY 0.09944 -0.14722 0.04469 -0.17317 -0.22336 9 1PZ -0.02617 0.06410 -0.02301 -0.01154 0.13314 10 4 H 1S 0.15052 0.09063 -0.03213 0.16580 -0.12564 11 5 C 1S 0.02097 0.48298 -0.08472 0.03542 0.39326 12 1PX -0.11632 -0.02896 0.06297 -0.15136 0.02167 13 1PY 0.01746 0.00503 -0.00396 0.00438 -0.10850 14 1PZ -0.16416 0.00786 -0.02509 -0.26028 -0.01722 15 6 H 1S -0.00050 0.18257 -0.02200 0.01374 0.22345 16 7 C 1S -0.41559 0.24630 -0.05582 -0.37843 -0.17225 17 1PX -0.02440 -0.02889 0.02451 -0.01376 -0.04454 18 1PY -0.07943 -0.12412 0.02773 0.17818 -0.15645 19 1PZ -0.02791 -0.08486 0.00865 -0.01150 -0.17749 20 8 H 1S -0.15788 0.09035 -0.00595 -0.19074 -0.08913 21 9 H 1S -0.14619 0.09307 -0.03095 -0.17955 -0.09280 22 10 C 1S -0.41507 -0.24725 0.05583 0.37847 -0.17212 23 1PX -0.02437 0.02876 -0.02449 0.01391 -0.04443 24 1PY 0.07974 -0.12401 0.02772 0.17812 0.15669 25 1PZ -0.02802 0.08469 -0.00861 0.01165 -0.17735 26 11 H 1S -0.14600 -0.09340 0.03095 0.17956 -0.09276 27 12 H 1S -0.15766 -0.09070 0.00593 0.19073 -0.08904 28 13 C 1S 0.02204 -0.48295 0.08469 -0.03550 0.39325 29 1PX -0.11642 0.02865 -0.06299 0.15140 0.02182 30 1PY -0.01726 0.00498 -0.00398 0.00402 0.10851 31 1PZ -0.16418 -0.00819 0.02509 0.26029 -0.01708 32 14 H 1S -0.00009 -0.18257 0.02193 -0.01382 0.22346 33 15 H 1S -0.00305 -0.05878 -0.14623 -0.05732 0.02579 34 16 C 1S -0.06280 -0.10680 -0.32419 -0.06521 -0.00560 35 1PX -0.03009 0.02435 -0.09614 0.01929 -0.08780 36 1PY 0.01500 -0.05913 -0.16920 -0.03756 0.03616 37 1PZ -0.02237 -0.02565 -0.04772 0.02035 0.00679 38 17 C 1S -0.06310 0.10675 0.32413 0.06519 -0.00551 39 1PX -0.03002 -0.02443 0.09619 -0.01924 -0.08782 40 1PY -0.01482 -0.05912 -0.16921 -0.03750 -0.03621 41 1PZ -0.02244 0.02556 0.04770 -0.02035 0.00675 42 18 H 1S -0.00324 0.05879 0.14620 0.05726 0.02585 43 19 C 1S -0.02017 0.03623 0.37414 -0.02207 -0.06234 44 1PX 0.05007 -0.05215 -0.09596 -0.01764 0.00996 45 1PY -0.00345 0.02188 0.11167 -0.01949 -0.02100 46 1PZ 0.01777 -0.01859 -0.07697 -0.04023 0.02788 47 20 O 1S 0.03399 -0.07891 -0.30167 0.02807 0.02535 48 1PX 0.01029 -0.01046 -0.05659 0.00145 0.00476 49 1PY 0.00550 -0.00664 0.09875 -0.02095 -0.01802 50 1PZ -0.00045 0.00002 -0.04468 -0.01648 0.01185 51 21 O 1S 0.11734 0.00013 0.00001 -0.00005 0.08633 52 1PX 0.01335 0.00002 0.00000 -0.00003 0.04395 53 1PY 0.00000 -0.00519 -0.25586 0.06203 -0.00005 54 1PZ -0.00345 -0.00001 -0.00001 0.00001 0.04036 55 22 C 1S -0.02008 -0.03626 -0.37414 0.02210 -0.06240 56 1PX 0.04992 0.05228 0.09597 0.01762 0.00992 57 1PY 0.00340 0.02189 0.11167 -0.01951 0.02102 58 1PZ 0.01770 0.01860 0.07697 0.04026 0.02791 59 23 O 1S 0.03378 0.07902 0.30166 -0.02807 0.02538 60 1PX 0.01026 0.01049 0.05659 -0.00145 0.00473 61 1PY -0.00548 -0.00666 0.09875 -0.02096 0.01806 62 1PZ -0.00045 -0.00003 0.04468 0.01649 0.01187 11 12 13 14 15 O O O O O Eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66425 -0.65439 1 1 H 1S 0.05689 0.00924 -0.14431 -0.18815 -0.11481 2 2 C 1S 0.10227 0.01907 -0.01771 -0.03330 -0.01485 3 1PX -0.00788 -0.02114 0.09285 0.14147 0.12361 4 1PY 0.05876 0.02626 -0.09864 -0.10561 -0.15107 5 1PZ 0.01255 0.03327 0.16477 0.20079 0.02639 6 3 C 1S -0.10225 0.01913 -0.01769 -0.03329 -0.01499 7 1PX 0.00789 -0.02117 0.09289 0.14154 0.12377 8 1PY 0.05876 -0.02631 0.09844 0.10534 0.15104 9 1PZ -0.01246 0.03325 0.16482 0.20083 0.02662 10 4 H 1S -0.05689 0.00928 -0.14428 -0.18812 -0.11498 11 5 C 1S -0.02370 0.07066 0.00700 -0.01988 -0.03476 12 1PX 0.08529 -0.02146 -0.04458 -0.08602 0.11280 13 1PY -0.01226 -0.03848 0.18856 0.22570 0.16969 14 1PZ 0.01104 0.02192 0.05278 0.03308 -0.03779 15 6 H 1S 0.00840 0.04936 -0.12829 -0.16421 -0.11151 16 7 C 1S 0.01829 -0.04345 -0.02613 0.00200 -0.02459 17 1PX 0.01267 0.00167 -0.07401 -0.17751 0.16073 18 1PY -0.00936 -0.04866 0.06263 0.11586 0.07210 19 1PZ -0.00204 -0.03931 -0.13205 -0.08083 -0.13784 20 8 H 1S 0.00993 -0.00361 -0.09484 -0.16061 0.06418 21 9 H 1S 0.00376 -0.02459 -0.05601 0.01103 -0.16356 22 10 C 1S -0.01834 -0.04352 -0.02620 0.00200 -0.02451 23 1PX -0.01266 0.00173 -0.07407 -0.17767 0.16074 24 1PY -0.00932 0.04866 -0.06249 -0.11563 -0.07211 25 1PZ 0.00199 -0.03928 -0.13213 -0.08091 -0.13779 26 11 H 1S -0.00379 -0.02465 -0.05610 0.01102 -0.16349 27 12 H 1S -0.00993 -0.00361 -0.09484 -0.16065 0.06438 28 13 C 1S 0.02377 0.07067 0.00706 -0.01984 -0.03498 29 1PX -0.08530 -0.02134 -0.04470 -0.08622 0.11262 30 1PY -0.01220 0.03849 -0.18857 -0.22573 -0.16972 31 1PZ -0.01104 0.02188 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0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.02348 42 18 H 1S 0.00000 0.82939 43 19 C 1S 0.00000 0.00000 1.23802 44 1PX 0.00000 0.00000 0.00000 0.81538 45 1PY 0.00000 0.00000 0.00000 0.00000 0.83821 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.78570 47 20 O 1S 0.00000 1.91063 48 1PX 0.00000 0.00000 1.58634 49 1PY 0.00000 0.00000 0.00000 1.25760 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.50866 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 O 1S 1.88356 52 1PX 0.00000 1.53768 53 1PY 0.00000 0.00000 1.19062 54 1PZ 0.00000 0.00000 0.00000 1.65267 55 22 C 1S 0.00000 0.00000 0.00000 0.00000 1.23802 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 0.81537 57 1PY 0.00000 0.83821 58 1PZ 0.00000 0.00000 0.78570 59 23 O 1S 0.00000 0.00000 0.00000 1.91063 60 1PX 0.00000 0.00000 0.00000 0.00000 1.58636 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 1PY 1.25758 62 1PZ 0.00000 1.50868 Gross orbital populations: 1 1 1 H 1S 0.85993 2 2 C 1S 1.22225 3 1PX 0.96450 4 1PY 0.94534 5 1PZ 1.01686 6 3 C 1S 1.22226 7 1PX 0.96450 8 1PY 0.94528 9 1PZ 1.01693 10 4 H 1S 0.85993 11 5 C 1S 1.24748 12 1PX 0.90296 13 1PY 0.99781 14 1PZ 0.93247 15 6 H 1S 0.86191 16 7 C 1S 1.21364 17 1PX 1.03862 18 1PY 0.94821 19 1PZ 0.95104 20 8 H 1S 0.89253 21 9 H 1S 0.89711 22 10 C 1S 1.21365 23 1PX 1.03861 24 1PY 0.94815 25 1PZ 0.95110 26 11 H 1S 0.89709 27 12 H 1S 0.89251 28 13 C 1S 1.24748 29 1PX 0.90298 30 1PY 0.99783 31 1PZ 0.93242 32 14 H 1S 0.86188 33 15 H 1S 0.82937 34 16 C 1S 1.24877 35 1PX 0.97888 36 1PY 0.95409 37 1PZ 1.02350 38 17 C 1S 1.24875 39 1PX 0.97884 40 1PY 0.95407 41 1PZ 1.02348 42 18 H 1S 0.82939 43 19 C 1S 1.23802 44 1PX 0.81538 45 1PY 0.83821 46 1PZ 0.78570 47 20 O 1S 1.91063 48 1PX 1.58634 49 1PY 1.25760 50 1PZ 1.50866 51 21 O 1S 1.88356 52 1PX 1.53768 53 1PY 1.19062 54 1PZ 1.65267 55 22 C 1S 1.23802 56 1PX 0.81537 57 1PY 0.83821 58 1PZ 0.78570 59 23 O 1S 1.91063 60 1PX 1.58636 61 1PY 1.25758 62 1PZ 1.50868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.859926 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148953 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148979 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859930 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080714 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861907 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892529 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897115 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897086 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892510 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 4.080708 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861880 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.829368 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205239 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205129 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829388 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677294 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263234 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264545 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677299 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263253 Mulliken charges: 1 1 H 0.140074 2 C -0.148953 3 C -0.148979 4 H 0.140070 5 C -0.080714 6 H 0.138093 7 C -0.151513 8 H 0.107471 9 H 0.102885 10 C -0.151503 11 H 0.102914 12 H 0.107490 13 C -0.080708 14 H 0.138120 15 H 0.170632 16 C -0.205239 17 C -0.205129 18 H 0.170612 19 C 0.322706 20 O -0.263234 21 O -0.264545 22 C 0.322701 23 O -0.263253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.008879 3 C -0.008910 5 C 0.057379 7 C 0.058843 10 C 0.058902 13 C 0.057412 16 C -0.034607 17 C -0.034517 19 C 0.322706 20 O -0.263234 21 O -0.264545 22 C 0.322701 23 O -0.263253 APT charges: 1 1 H 0.140646 2 C -0.157045 3 C -0.157091 4 H 0.140637 5 C -0.119465 6 H 0.098352 7 C -0.063143 8 H 0.057093 9 H 0.058123 10 C -0.063191 11 H 0.058164 12 H 0.057101 13 C -0.119346 14 H 0.098358 15 H 0.094458 16 C -0.136234 17 C -0.135951 18 H 0.094423 19 C 1.154982 20 O -0.718153 21 O -0.819660 22 C 1.155129 23 O -0.718207 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.016398 3 C -0.016454 5 C -0.021113 7 C 0.052073 10 C 0.052074 13 C -0.020988 16 C -0.041776 17 C -0.041528 19 C 1.154982 20 O -0.718153 21 O -0.819660 22 C 1.155129 23 O -0.718207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0001 Z= -1.7783 Tot= 5.5637 N-N= 4.705596718884D+02 E-N=-8.432708442734D+02 KE=-4.715044087596D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555547 -1.376119 2 O -1.456667 -1.327796 3 O -1.444580 -1.217897 4 O -1.369120 -1.145830 5 O -1.232361 -1.113408 6 O -1.190139 -1.112259 7 O -1.181086 -1.101756 8 O -0.971630 -0.881506 9 O -0.892353 -0.842385 10 O -0.869474 -0.816808 11 O -0.832268 -0.754368 12 O -0.810287 -0.749300 13 O -0.679672 -0.639161 14 O -0.664247 -0.629678 15 O -0.654392 -0.615148 16 O -0.646800 -0.643042 17 O -0.632041 -0.595814 18 O -0.590503 -0.525182 19 O -0.583281 -0.553992 20 O -0.570268 -0.509093 21 O -0.555327 -0.523299 22 O -0.548268 -0.514517 23 O -0.542763 -0.508648 24 O -0.529830 -0.514940 25 O -0.523251 -0.511967 26 O -0.480179 -0.473174 27 O -0.469645 -0.493687 28 O -0.455368 -0.453140 29 O -0.455307 -0.425933 30 O -0.445463 -0.442844 31 O -0.432452 -0.396185 32 O -0.425439 -0.394447 33 O -0.366694 -0.382897 34 O -0.342748 -0.389001 35 V -0.040448 -0.296902 36 V -0.020117 -0.296941 37 V 0.033842 -0.254349 38 V 0.052594 -0.227819 39 V 0.063108 -0.248694 40 V 0.067007 -0.244170 41 V 0.093137 -0.254175 42 V 0.106056 -0.202541 43 V 0.115639 -0.250955 44 V 0.118893 -0.254752 45 V 0.123462 -0.291266 46 V 0.127544 -0.301559 47 V 0.132485 -0.283552 48 V 0.138318 -0.200436 49 V 0.143076 -0.212372 50 V 0.146722 -0.270035 51 V 0.147399 -0.259336 52 V 0.154498 -0.248423 53 V 0.155348 -0.274846 54 V 0.157694 -0.249806 55 V 0.158960 -0.262719 56 V 0.163876 -0.209428 57 V 0.175672 -0.215835 58 V 0.181715 -0.167717 59 V 0.190906 -0.185494 60 V 0.195315 -0.111874 61 V 0.226267 -0.079683 62 V 0.229786 -0.088318 Total kinetic energy from orbitals=-4.715044087596D+01 Exact polarizability: 112.813 0.002 122.738 7.071 0.007 70.257 Approx polarizability: 87.619 0.001 117.866 8.107 0.011 51.669 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 --- -812.3218 -1.3832 -0.9480 -0.0047 0.2227 1.4603 Low frequencies --- 3.1926 60.8616 123.8891 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3288910 16.5291272 8.9814869 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 -- -812.3218 60.8615 123.8890 Red. masses -- 7.0429 4.4893 7.1628 Frc consts -- 2.7382 0.0098 0.0648 IR Inten -- 96.8422 0.5528 0.0414 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 2 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 3 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 4 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 5 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 6 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 7 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 8 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 9 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 10 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 11 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 12 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 13 6 0.32 -0.07 -0.16 -0.10 0.04 -0.12 0.15 0.06 -0.03 14 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 15 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 16 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 19 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 20 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 21 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.2679 167.5574 218.9043 Red. masses -- 8.3728 14.3876 4.4457 Frc consts -- 0.0957 0.2380 0.1255 IR Inten -- 4.1538 0.3639 0.2179 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.00 0.10 -0.03 0.00 -0.05 0.13 -0.09 -0.10 2 6 0.10 0.00 0.06 -0.05 0.00 -0.03 0.08 -0.09 -0.07 3 6 0.10 0.00 0.06 -0.05 0.00 -0.03 -0.08 -0.09 0.07 4 1 0.05 0.00 0.10 -0.03 0.00 -0.05 -0.13 -0.09 0.10 5 6 0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 0.15 6 1 0.18 0.00 -0.04 -0.08 0.00 0.01 -0.17 -0.10 0.16 7 6 0.24 0.00 -0.04 -0.10 0.00 0.01 -0.14 -0.04 0.10 8 1 0.24 -0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 0.16 9 1 0.26 0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 0.11 10 6 0.24 0.00 -0.04 -0.10 0.00 0.01 0.14 -0.04 -0.10 11 1 0.26 -0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 -0.11 12 1 0.24 0.01 -0.05 -0.10 0.00 -0.01 0.22 -0.20 -0.16 13 6 0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 -0.15 14 1 0.18 0.00 -0.04 -0.08 0.00 0.01 0.17 -0.10 -0.16 15 1 0.04 0.01 -0.20 -0.05 0.00 0.10 0.15 0.09 -0.07 16 6 0.03 0.00 -0.20 -0.01 0.00 0.09 0.01 0.10 0.00 17 6 0.03 0.00 -0.20 -0.01 0.00 0.09 -0.01 0.10 0.00 18 1 0.04 -0.01 -0.20 -0.05 0.00 0.10 -0.15 0.09 0.07 19 6 -0.11 0.00 -0.03 0.11 0.00 -0.06 -0.04 0.07 -0.03 20 8 -0.29 -0.01 0.19 -0.14 0.00 0.29 -0.04 0.05 -0.08 21 8 -0.14 0.00 0.00 0.52 0.00 -0.59 0.00 0.04 0.00 22 6 -0.11 0.00 -0.03 0.11 0.00 -0.06 0.04 0.07 0.03 23 8 -0.29 0.01 0.19 -0.14 0.00 0.29 0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.8205 257.9384 359.5154 Red. masses -- 3.8328 1.9092 3.0037 Frc consts -- 0.1245 0.0748 0.2287 IR Inten -- 3.3501 0.1311 2.8097 Atom AN X Y Z X Y Z X Y Z 1 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 2 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 3 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 4 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 5 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 6 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 7 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 8 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 9 1 -0.23 -0.01 0.05 0.40 -0.21 0.14 -0.33 -0.01 -0.12 10 6 -0.12 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 11 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 12 1 -0.15 -0.01 0.26 -0.27 0.11 0.29 -0.20 0.00 0.24 13 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 14 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 15 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 16 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.14 18 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 19 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 20 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 21 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 22 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 23 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6083 446.6157 500.8224 Red. masses -- 11.0277 7.0417 2.1242 Frc consts -- 0.9913 0.8276 0.3139 IR Inten -- 19.5800 0.0300 0.0479 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.00 -0.14 -0.14 0.04 0.18 -0.42 0.06 0.40 2 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 3 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 4 1 0.15 0.00 -0.14 0.14 0.04 -0.18 0.42 0.06 -0.40 5 6 -0.04 -0.01 0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 6 1 -0.12 -0.03 0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 7 6 0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 0.02 8 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 9 1 0.10 -0.01 0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 10 6 0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 11 1 0.10 0.01 0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 12 1 0.06 -0.01 -0.05 0.05 0.03 0.05 -0.08 0.04 0.11 13 6 -0.04 0.01 0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 14 1 -0.12 0.03 0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 15 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 16 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 17 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 18 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 19 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 20 8 0.31 0.28 0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 21 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 22 6 -0.13 0.01 -0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 23 8 0.31 -0.28 0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 13 14 15 A A A Frequencies -- 554.9211 581.9396 601.5027 Red. masses -- 6.2296 5.5743 5.5638 Frc consts -- 1.1303 1.1122 1.1860 IR Inten -- 17.4628 0.4713 1.3403 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 2 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 3 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 4 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 5 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 6 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 7 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 8 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 9 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 10 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 11 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 12 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 13 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.04 -0.31 0.04 14 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 15 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 16 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 0.04 0.01 -0.04 17 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 18 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 19 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 20 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 21 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 22 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 23 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 16 17 18 A A A Frequencies -- 674.2670 698.0807 734.5616 Red. masses -- 6.7837 12.1776 6.0698 Frc consts -- 1.8171 3.4964 1.9297 IR Inten -- 9.2697 0.8756 4.8286 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.06 0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 2 6 0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 3 6 0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.01 4 1 -0.07 0.06 0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 5 6 -0.02 -0.13 0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 6 1 -0.23 -0.17 0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 7 6 -0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01 8 1 0.02 0.09 -0.14 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.05 -0.02 0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 10 6 -0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 11 1 0.05 0.02 0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 12 1 0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 13 6 -0.02 0.13 0.02 0.01 0.02 0.00 0.04 0.00 -0.02 14 1 -0.23 0.17 0.13 0.01 0.02 0.01 -0.12 0.04 0.10 15 1 -0.29 -0.08 0.12 0.01 0.25 0.13 -0.42 0.22 0.16 16 6 -0.05 0.03 0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 17 6 -0.05 -0.03 0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 18 1 -0.29 0.08 0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 19 6 0.27 -0.03 -0.33 0.05 0.39 -0.05 -0.09 -0.06 0.30 20 8 -0.05 -0.05 0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 21 8 -0.13 0.00 0.16 0.31 0.00 0.27 0.00 -0.03 0.00 22 6 0.27 0.03 -0.33 0.05 -0.39 -0.05 0.09 -0.06 -0.30 23 8 -0.05 0.05 0.08 -0.13 -0.37 -0.07 -0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5485 802.3450 819.8022 Red. masses -- 5.8250 1.1455 1.2140 Frc consts -- 2.0430 0.4345 0.4807 IR Inten -- 7.5627 72.0885 0.3803 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.04 2 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 3 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 4 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.02 0.04 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 6 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 7 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 8 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 9 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 10 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 11 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 12 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 13 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 14 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 15 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 18 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 19 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 20 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.6069 891.9673 971.1013 Red. masses -- 1.5089 1.1532 1.4862 Frc consts -- 0.6847 0.5406 0.8258 IR Inten -- 1.2837 13.6265 1.0177 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 2 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 3 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 0.03 0.09 4 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 5 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 6 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 7 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 8 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 9 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 10 6 0.03 -0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 0.07 11 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 12 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 13 6 0.03 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 14 1 -0.51 0.18 0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 15 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 16 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 17 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 18 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 19 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 20 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 23 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7976 984.8658 996.8609 Red. masses -- 1.3221 1.4601 2.0529 Frc consts -- 0.7432 0.8344 1.2020 IR Inten -- 0.0549 2.7305 0.1078 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.00 0.14 0.41 -0.04 -0.39 -0.02 -0.11 0.11 2 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 3 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 4 1 -0.20 0.00 0.13 -0.41 -0.04 0.39 0.02 -0.11 -0.11 5 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 6 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 7 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 8 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 9 1 -0.03 0.15 0.06 0.03 0.00 0.04 -0.08 -0.14 -0.13 10 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 11 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 12 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 13 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 14 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 15 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 16 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 17 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 18 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 19 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 20 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 23 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1720 1063.8731 1068.9429 Red. masses -- 1.6384 2.0735 2.1184 Frc consts -- 1.0829 1.3827 1.4261 IR Inten -- 0.0518 1.9105 19.0608 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 2 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 3 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 4 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 5 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 6 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 7 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 8 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 9 1 -0.21 0.05 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 10 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 11 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.04 0.02 12 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 13 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 14 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 15 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 16 6 0.00 0.00 -0.04 0.01 -0.01 0.04 0.08 -0.03 0.08 17 6 0.00 0.00 0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 18 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 19 6 0.00 0.00 -0.03 0.00 0.01 -0.01 0.03 -0.03 0.05 20 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 21 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 22 6 0.00 0.00 0.03 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 23 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9732 1099.4730 1101.8412 Red. masses -- 1.1796 5.0217 1.6994 Frc consts -- 0.8348 3.5766 1.2156 IR Inten -- 3.1546 2.9118 9.3720 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 2 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 4 1 -0.01 0.00 0.01 0.01 0.02 -0.01 -0.15 0.36 -0.20 5 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 6 1 0.13 0.01 0.04 -0.15 0.00 -0.08 -0.15 -0.11 -0.02 7 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 8 1 -0.02 -0.03 -0.03 0.01 0.00 0.00 0.07 0.26 0.12 9 1 0.01 0.11 0.05 0.00 -0.10 -0.04 0.12 0.17 0.27 10 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 11 1 0.01 -0.11 0.05 0.00 0.10 -0.04 -0.12 0.17 -0.27 12 1 -0.02 0.03 -0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 13 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 14 1 0.13 -0.01 0.04 -0.15 0.00 -0.08 0.15 -0.11 0.02 15 1 0.32 0.56 0.22 0.36 0.23 0.33 0.11 -0.09 -0.14 16 6 -0.05 0.03 -0.04 0.23 -0.01 0.19 -0.03 0.02 0.01 17 6 -0.05 -0.03 -0.04 0.23 0.01 0.19 0.04 0.02 -0.01 18 1 0.32 -0.56 0.22 0.37 -0.23 0.33 -0.11 -0.09 0.14 19 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 20 8 0.01 -0.03 0.01 -0.06 0.12 -0.04 0.00 0.01 0.00 21 8 -0.01 0.00 -0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 22 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 23 8 0.01 0.03 0.01 -0.06 -0.12 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6248 1167.4988 1182.3755 Red. masses -- 1.1601 1.1565 1.2253 Frc consts -- 0.9208 0.9288 1.0092 IR Inten -- 1.3488 3.2457 0.6751 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 2 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 3 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 4 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 5 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 6 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 -0.20 0.06 -0.38 7 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 8 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 0.02 0.08 -0.01 9 1 0.09 0.39 0.29 0.01 0.51 0.17 -0.05 -0.10 -0.12 10 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 11 1 0.09 -0.38 0.29 -0.02 0.51 -0.18 -0.05 0.10 -0.12 12 1 -0.09 0.35 -0.29 0.07 -0.41 0.08 0.02 -0.08 -0.01 13 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 14 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.05 -0.38 15 1 -0.09 -0.03 0.01 0.03 0.00 -0.01 0.08 0.03 -0.02 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 1 -0.09 0.03 0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 19 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 22 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.6796 1203.0983 1208.2228 Red. masses -- 1.4868 1.5010 2.0104 Frc consts -- 1.2587 1.2800 1.7292 IR Inten -- 93.4382 0.8592 161.2992 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.27 0.09 0.21 0.55 0.10 -0.10 -0.26 -0.09 2 6 0.00 0.02 -0.01 -0.07 0.05 -0.04 0.00 -0.01 0.01 3 6 0.00 0.02 0.01 -0.07 -0.05 -0.04 0.00 -0.01 -0.01 4 1 -0.11 0.27 -0.09 0.21 -0.55 0.10 0.10 -0.26 0.09 5 6 0.01 -0.01 0.02 0.03 -0.09 -0.02 -0.02 0.01 -0.01 6 1 0.31 -0.01 0.47 0.11 -0.10 0.21 -0.25 0.02 -0.42 7 6 0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.01 0.01 0.01 8 1 -0.03 -0.18 -0.06 -0.01 -0.06 0.04 0.04 0.19 0.07 9 1 -0.01 -0.04 -0.04 0.07 0.10 0.15 -0.01 -0.02 -0.01 10 6 -0.01 -0.01 0.01 0.00 0.04 0.03 0.01 0.01 -0.01 11 1 0.01 -0.04 0.04 0.07 -0.10 0.15 0.01 -0.02 0.01 12 1 0.03 -0.18 0.06 -0.01 0.06 0.04 -0.04 0.19 -0.07 13 6 -0.01 -0.01 -0.02 0.03 0.09 -0.02 0.02 0.01 0.01 14 1 -0.31 -0.01 -0.47 0.11 0.10 0.22 0.25 0.01 0.42 15 1 0.11 0.12 0.08 -0.07 -0.01 0.03 0.21 0.21 0.11 16 6 0.01 -0.02 0.02 0.02 0.01 0.00 0.01 -0.03 0.02 17 6 -0.01 -0.02 -0.02 0.02 -0.01 0.00 -0.01 -0.03 -0.02 18 1 -0.11 0.12 -0.08 -0.07 0.01 0.03 -0.21 0.21 -0.11 19 6 0.05 0.07 0.05 0.00 0.00 0.00 0.08 0.10 0.07 20 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 21 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 -0.18 0.00 22 6 -0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 0.10 -0.07 23 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1242.7690 1303.9014 1335.9032 Red. masses -- 1.1071 2.6324 1.3207 Frc consts -- 1.0075 2.6368 1.3887 IR Inten -- 3.1998 0.0516 0.0013 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 0.18 0.39 0.14 2 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 3 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 4 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 5 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 6 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 7 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 8 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 9 1 0.07 0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 10 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.01 0.05 -0.01 11 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 12 1 0.06 -0.40 0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 13 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 14 1 -0.12 0.01 -0.23 0.03 0.00 0.00 0.20 0.02 0.31 15 1 -0.05 0.00 0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 16 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 17 6 0.01 -0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 1 -0.05 0.00 0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 19 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4258 1401.5955 1409.4648 Red. masses -- 8.1576 1.1167 3.5025 Frc consts -- 9.3053 1.2925 4.0995 IR Inten -- 220.4659 5.3896 1.5253 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.03 0.06 0.02 0.04 0.11 -0.01 2 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 -0.01 3 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 -0.01 4 1 0.00 0.00 -0.02 -0.03 0.06 -0.02 0.04 -0.11 -0.01 5 6 0.01 0.00 0.01 0.00 0.02 0.02 0.01 -0.09 -0.04 6 1 0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 -0.07 -0.35 7 6 0.00 -0.02 0.01 0.01 -0.06 0.03 0.03 0.29 0.12 8 1 0.06 0.04 -0.13 0.23 0.24 -0.40 -0.05 -0.27 -0.27 9 1 -0.10 0.08 -0.05 -0.35 0.26 -0.19 -0.07 -0.19 -0.19 10 6 0.00 0.02 0.01 -0.01 -0.06 -0.03 0.03 -0.29 0.12 11 1 -0.10 -0.08 -0.05 0.35 0.25 0.19 -0.08 0.19 -0.19 12 1 0.06 -0.04 -0.13 -0.23 0.24 0.39 -0.05 0.27 -0.27 13 6 0.01 0.00 0.01 0.00 0.02 -0.02 0.01 0.09 -0.04 14 1 0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 0.07 -0.35 15 1 0.23 0.25 0.20 0.00 0.01 0.00 -0.01 0.01 0.02 16 6 0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 0.02 19 6 -0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.2497 1442.4112 1470.7026 Red. masses -- 1.1210 2.2874 6.0521 Frc consts -- 1.3229 2.8039 7.7127 IR Inten -- 3.2463 2.8711 95.5577 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 2 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 3 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 4 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 5 6 0.00 0.01 0.00 0.02 0.07 0.08 0.02 -0.06 0.18 6 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 0.13 -0.01 -0.11 7 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.01 -0.06 8 1 -0.23 -0.23 0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08 9 1 0.35 -0.25 0.19 0.15 0.28 0.23 -0.04 -0.19 -0.17 10 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06 11 1 0.35 0.25 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 12 1 -0.23 0.24 0.40 0.02 0.33 -0.32 -0.02 0.11 -0.08 13 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 0.02 0.06 0.18 14 1 0.00 -0.01 -0.01 0.05 0.07 0.02 0.13 0.01 -0.11 15 1 0.02 0.01 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 19 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 21 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1668 1665.7224 1691.7669 Red. masses -- 4.5788 9.5866 8.3910 Frc consts -- 6.4327 15.6718 14.1496 IR Inten -- 1.9062 14.3420 17.1337 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 0.03 2 6 -0.09 0.23 -0.08 0.14 0.44 0.12 0.25 0.19 0.23 3 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 4 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 -0.03 5 6 0.17 -0.01 0.22 -0.11 0.13 -0.17 0.26 -0.13 0.31 6 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 7 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 -0.01 -0.08 8 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 9 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 10 6 -0.03 0.03 -0.08 0.00 0.02 0.03 0.03 -0.01 0.08 11 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 12 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 13 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 -0.26 -0.13 -0.31 14 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 15 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.01 0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 18 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6432 2176.0191 2980.7478 Red. masses -- 13.1567 12.8712 1.0869 Frc consts -- 34.1409 35.9082 5.6899 IR Inten -- 632.3722 202.3214 0.0435 Atom AN X Y Z X Y Z X Y Z 1 1 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 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 8 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 9 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 11 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.39 12 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 19 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 20 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4228 3071.9330 3073.2246 Red. masses -- 1.0939 1.0479 1.0516 Frc consts -- 5.8139 5.8265 5.8518 IR Inten -- 17.0959 11.5575 4.8489 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.06 0.00 -0.02 -0.01 0.02 -0.03 -0.02 0.03 -0.04 8 1 -0.38 0.16 -0.14 0.43 -0.15 0.11 0.56 -0.20 0.15 9 1 -0.34 -0.19 0.39 -0.25 -0.11 0.25 -0.35 -0.16 0.34 10 6 0.06 0.00 -0.02 -0.02 -0.02 -0.04 0.01 0.02 0.03 11 1 -0.34 0.19 0.39 -0.34 0.15 0.34 0.26 -0.12 -0.26 12 1 -0.38 -0.16 -0.13 0.57 0.20 0.15 -0.41 -0.15 -0.11 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1639 3166.3349 3186.6485 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3682 6.3679 6.4457 IR Inten -- 57.6356 4.7359 32.5109 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.05 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.03 -0.04 3 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 4 1 -0.06 -0.06 -0.07 0.08 0.07 0.09 -0.39 -0.35 -0.46 5 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 6 1 -0.11 0.71 0.07 0.10 -0.65 -0.06 0.02 -0.11 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 14 1 0.10 0.66 -0.06 0.11 0.70 -0.07 -0.02 -0.11 0.01 15 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8492 3224.4244 3230.5217 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5410 6.6194 6.6844 IR Inten -- 59.2422 46.3289 82.8103 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 15 1 -0.01 0.02 -0.02 0.23 -0.41 0.51 0.24 -0.42 0.52 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 -0.01 -0.02 -0.02 -0.24 -0.42 -0.52 0.23 0.41 0.51 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.147672048.894002672.18726 X 1.00000 0.00002 0.00256 Y -0.00002 1.00000 -0.00002 Z -0.00256 0.00002 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): 1.22012 0.88084 0.67538 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.8 (Joules/Mol) 116.27816 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.57 178.25 200.38 241.08 314.95 (Kelvin) 337.85 371.12 517.26 562.00 642.58 720.57 798.41 837.28 865.43 970.12 1004.38 1056.87 1110.08 1154.39 1179.51 1262.68 1283.34 1397.20 1405.39 1417.00 1434.26 1523.91 1530.67 1537.97 1576.86 1581.89 1585.30 1669.88 1679.77 1701.17 1724.63 1730.99 1738.36 1788.07 1876.02 1922.06 2001.95 2016.58 2027.90 2036.23 2075.31 2116.01 2221.71 2396.60 2434.07 3019.48 3130.80 4288.63 4321.25 4419.82 4421.68 4553.96 4555.64 4584.87 4599.55 4639.22 4647.99 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149539 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.302 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.279 26.392 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 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 1.749 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 0.164833D-68 -68.782955 -158.378606 Total V=0 0.281467D+17 16.449427 37.876205 Vib (Bot) 0.173254D-82 -82.761316 -190.564972 Vib (Bot) 1 0.339265D+01 0.530539 1.221611 Vib (Bot) 2 0.164801D+01 0.216960 0.499570 Vib (Bot) 3 0.146032D+01 0.164448 0.378656 Vib (Bot) 4 0.120368D+01 0.080511 0.185384 Vib (Bot) 5 0.904022D+00 -0.043821 -0.100901 Vib (Bot) 6 0.836977D+00 -0.077286 -0.177959 Vib (Bot) 7 0.753777D+00 -0.122757 -0.282659 Vib (Bot) 8 0.509991D+00 -0.292437 -0.673361 Vib (Bot) 9 0.459419D+00 -0.337791 -0.777792 Vib (Bot) 10 0.385023D+00 -0.414513 -0.954452 Vib (Bot) 11 0.327927D+00 -0.484223 -1.114965 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267751 Vib (Bot) 13 0.261343D+00 -0.582789 -1.341920 Vib (Bot) 14 0.247861D+00 -0.605792 -1.394888 Vib (V=0) 0.295846D+03 2.471066 5.689839 Vib (V=0) 1 0.392930D+01 0.594315 1.368460 Vib (V=0) 2 0.222219D+01 0.346781 0.798494 Vib (V=0) 3 0.204355D+01 0.310385 0.714687 Vib (V=0) 4 0.180340D+01 0.256092 0.589673 Vib (V=0) 5 0.153308D+01 0.185565 0.427280 Vib (V=0) 6 0.147495D+01 0.168778 0.388625 Vib (V=0) 7 0.140453D+01 0.147532 0.339705 Vib (V=0) 8 0.121421D+01 0.084293 0.194091 Vib (V=0) 9 0.117902D+01 0.071521 0.164682 Vib (V=0) 10 0.113106D+01 0.053488 0.123160 Vib (V=0) 11 0.109794D+01 0.040580 0.093439 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106418D+01 0.027016 0.062206 Vib (V=0) 14 0.105806D+01 0.024512 0.056440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101870D+07 6.008045 13.834036 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002223 0.000004591 0.000005591 2 6 -0.000001564 0.000003183 0.000002502 3 6 -0.000000799 -0.000023668 -0.000003569 4 1 0.000000820 0.000000679 0.000004344 5 6 -0.000008166 0.000019710 0.000022214 6 1 -0.000002635 -0.000004436 -0.000031851 7 6 0.000007655 0.000004446 0.000015985 8 1 0.000022554 -0.000024472 -0.000006402 9 1 -0.000001829 0.000015221 -0.000001860 10 6 -0.000002600 0.000011218 -0.000005291 11 1 0.000002147 -0.000000619 -0.000000631 12 1 -0.000007879 0.000015927 0.000025336 13 6 0.000005943 -0.000022252 -0.000027084 14 1 0.000009526 0.000011314 0.000011696 15 1 0.000003852 -0.000017682 -0.000013288 16 6 0.000074244 -0.000001641 -0.000014150 17 6 -0.000016835 -0.000005035 -0.000009921 18 1 0.000008751 0.000003850 0.000006020 19 6 -0.000002623 0.000025974 -0.000005836 20 8 -0.000000892 0.000001679 -0.000000420 21 8 -0.000022074 0.000011600 0.000000977 22 6 -0.000082153 -0.000035303 0.000028549 23 8 0.000012335 0.000005716 -0.000002914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082153 RMS 0.000018737 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067015 RMS 0.000007912 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 --- -0.05521 0.00085 0.00324 0.00559 0.00631 Eigenvalues --- 0.00698 0.00903 0.01130 0.01215 0.01366 Eigenvalues --- 0.01440 0.01704 0.01786 0.02047 0.02387 Eigenvalues --- 0.02483 0.02770 0.02847 0.02929 0.03054 Eigenvalues --- 0.03267 0.03368 0.03629 0.03758 0.03919 Eigenvalues --- 0.04136 0.04672 0.04890 0.05404 0.07770 Eigenvalues --- 0.07929 0.08229 0.08926 0.10688 0.11006 Eigenvalues --- 0.11048 0.11325 0.14641 0.15030 0.20330 Eigenvalues --- 0.25583 0.27410 0.28299 0.29328 0.31128 Eigenvalues --- 0.31363 0.32143 0.34493 0.34645 0.34791 Eigenvalues --- 0.36121 0.36149 0.37178 0.37318 0.38148 Eigenvalues --- 0.38697 0.39479 0.49018 0.52339 0.56838 Eigenvalues --- 0.65426 1.17016 1.18056 Eigenvectors required to have negative eigenvalues: R20 R8 R9 D85 R22 1 0.58426 0.40678 0.23062 -0.14306 -0.13358 D89 D102 R3 D101 D5 1 -0.12675 0.12473 -0.12430 0.12423 0.12078 Angle between quadratic step and forces= 72.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037267 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R2 2.63946 0.00001 0.00000 0.00003 0.00003 2.63950 R3 2.63496 0.00001 0.00000 0.00003 0.00003 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63503 -0.00001 0.00000 -0.00004 -0.00004 2.63499 R6 2.08297 0.00000 0.00000 -0.00002 -0.00002 2.08295 R7 2.81523 0.00001 0.00000 0.00001 0.00001 2.81524 R8 4.10117 0.00001 0.00000 0.00028 0.00028 4.10145 R9 4.83881 0.00000 0.00000 -0.00076 -0.00076 4.83805 R10 4.73218 -0.00001 0.00000 -0.00045 -0.00045 4.73174 R11 2.12400 0.00003 0.00000 0.00009 0.00009 2.12409 R12 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R13 2.87629 0.00000 0.00000 0.00003 0.00003 2.87632 R14 5.21280 0.00000 0.00000 -0.00084 -0.00084 5.21196 R15 6.28641 0.00001 0.00000 -0.00100 -0.00100 6.28541 R16 2.12813 0.00000 0.00000 0.00002 0.00002 2.12815 R17 2.12417 -0.00003 0.00000 -0.00008 -0.00008 2.12409 R18 2.81524 -0.00001 0.00000 0.00000 0.00000 2.81524 R19 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R20 4.10152 0.00002 0.00000 -0.00006 -0.00006 4.10145 R21 2.06467 -0.00001 0.00000 0.00000 0.00000 2.06467 R22 2.66474 -0.00001 0.00000 -0.00002 -0.00002 2.66472 R23 2.81244 -0.00007 0.00000 -0.00017 -0.00017 2.81227 R24 2.06471 -0.00001 0.00000 -0.00004 -0.00004 2.06467 R25 2.81233 -0.00002 0.00000 -0.00006 -0.00006 2.81227 R26 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R27 2.66386 -0.00002 0.00000 -0.00004 -0.00004 2.66382 R28 2.66384 -0.00002 0.00000 -0.00002 -0.00002 2.66382 R29 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 A1 2.10127 0.00000 0.00000 0.00001 0.00001 2.10129 A2 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A3 2.06154 0.00000 0.00000 -0.00002 -0.00002 2.06152 A4 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A5 2.06154 0.00000 0.00000 -0.00002 -0.00002 2.06152 A6 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A7 2.10273 0.00000 0.00000 0.00008 0.00008 2.10281 A8 2.08901 0.00000 0.00000 0.00006 0.00006 2.08907 A9 1.61879 0.00000 0.00000 -0.00027 -0.00027 1.61852 A10 2.02200 0.00000 0.00000 0.00009 0.00009 2.02209 A11 1.70321 0.00000 0.00000 -0.00057 -0.00057 1.70264 A12 1.74159 0.00000 0.00000 0.00024 0.00024 1.74184 A13 0.99754 0.00000 0.00000 0.00047 0.00047 0.99801 A14 1.27423 0.00000 0.00000 0.00032 0.00032 1.27455 A15 1.92413 0.00000 0.00000 0.00003 0.00003 1.92416 A16 1.87298 0.00000 0.00000 0.00001 0.00001 1.87300 A17 1.98132 0.00000 0.00000 -0.00006 -0.00006 1.98125 A18 1.85495 0.00001 0.00000 0.00009 0.00009 1.85503 A19 1.92023 0.00000 0.00000 0.00008 0.00008 1.92031 A20 1.90527 -0.00001 0.00000 -0.00014 -0.00014 1.90514 A21 2.36298 0.00000 0.00000 0.00062 0.00062 2.36360 A22 4.06175 0.00001 0.00000 0.00022 0.00022 4.06197 A23 1.54610 -0.00001 0.00000 0.00021 0.00021 1.54632 A24 1.90518 0.00000 0.00000 -0.00004 -0.00004 1.90514 A25 1.92024 0.00000 0.00000 0.00007 0.00006 1.92031 A26 1.98123 0.00000 0.00000 0.00002 0.00002 1.98125 A27 1.85510 -0.00001 0.00000 -0.00007 -0.00007 1.85503 A28 1.87306 0.00000 0.00000 -0.00006 -0.00006 1.87300 A29 1.92409 0.00000 0.00000 0.00007 0.00007 1.92416 A30 2.08922 0.00000 0.00000 -0.00015 -0.00015 2.08907 A31 2.10277 0.00000 0.00000 0.00004 0.00004 2.10281 A32 1.61839 0.00000 0.00000 0.00013 0.00013 1.61852 A33 2.02219 -0.00001 0.00000 -0.00010 -0.00010 2.02209 A34 1.74160 0.00001 0.00000 0.00023 0.00023 1.74184 A35 1.70247 0.00001 0.00000 0.00017 0.00017 1.70264 A36 1.56403 0.00001 0.00000 0.00020 0.00020 1.56423 A37 1.87521 0.00000 0.00000 -0.00005 -0.00005 1.87516 A38 1.73798 0.00000 0.00000 0.00018 0.00018 1.73816 A39 2.19888 0.00000 0.00000 -0.00010 -0.00010 2.19878 A40 2.10163 0.00000 0.00000 -0.00007 -0.00007 2.10155 A41 1.86726 0.00000 0.00000 0.00001 0.00001 1.86726 A42 1.87514 0.00000 0.00000 0.00002 0.00002 1.87516 A43 1.56421 0.00000 0.00000 0.00001 0.00001 1.56423 A44 1.73861 0.00000 0.00000 -0.00046 -0.00046 1.73816 A45 2.31596 0.00000 0.00000 0.00012 0.00012 2.31608 A46 1.56490 0.00000 0.00000 -0.00063 -0.00063 1.56427 A47 2.19867 0.00000 0.00000 0.00011 0.00011 2.19878 A48 1.86726 -0.00001 0.00000 0.00000 0.00000 1.86726 A49 2.10146 0.00000 0.00000 0.00009 0.00009 2.10155 A50 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A51 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A52 2.02630 0.00000 0.00000 0.00002 0.00002 2.02631 A53 1.06628 0.00000 0.00000 0.00044 0.00044 1.06671 A54 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 A55 1.39805 0.00001 0.00000 0.00035 0.00035 1.39840 A56 2.21462 -0.00001 0.00000 -0.00052 -0.00052 2.21409 A57 1.90327 0.00001 0.00000 0.00002 0.00002 1.90330 A58 2.35353 0.00000 0.00000 0.00005 0.00005 2.35357 A59 2.02638 -0.00001 0.00000 -0.00007 -0.00007 2.02631 D1 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D2 2.97294 0.00000 0.00000 0.00018 0.00018 2.97312 D3 -2.97314 0.00000 0.00000 0.00002 0.00002 -2.97312 D4 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D5 2.71146 -0.00001 0.00000 -0.00041 -0.00041 2.71104 D6 -0.02361 0.00000 0.00000 0.00019 0.00019 -0.02342 D7 -1.77595 0.00000 0.00000 -0.00009 -0.00009 -1.77605 D8 -0.59935 -0.00001 0.00000 -0.00033 -0.00033 -0.59968 D9 2.94877 0.00001 0.00000 0.00027 0.00027 2.94904 D10 1.19642 0.00000 0.00000 -0.00001 -0.00001 1.19642 D11 -2.94972 0.00000 0.00000 0.00068 0.00068 -2.94904 D12 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D13 -1.19628 0.00000 0.00000 -0.00014 -0.00014 -1.19642 D14 0.02267 0.00001 0.00000 0.00075 0.00075 0.02342 D15 -2.71111 0.00000 0.00000 0.00007 0.00007 -2.71104 D16 1.77611 0.00000 0.00000 -0.00007 -0.00007 1.77605 D17 1.70575 -0.00001 0.00000 -0.00065 -0.00065 1.70510 D18 1.33427 0.00000 0.00000 -0.00078 -0.00078 1.33349 D19 -1.82872 0.00000 0.00000 0.00000 0.00000 -1.82871 D20 -2.20020 0.00000 0.00000 -0.00013 -0.00013 -2.20033 D21 -2.73742 0.00000 0.00000 0.00013 0.00013 -2.73730 D22 1.53274 -0.00001 0.00000 0.00001 0.00001 1.53274 D23 -0.57405 0.00000 0.00000 0.00021 0.00021 -0.57385 D24 0.79376 0.00000 0.00000 -0.00052 -0.00052 0.79324 D25 -1.21926 -0.00001 0.00000 -0.00064 -0.00064 -1.21990 D26 2.95713 0.00000 0.00000 -0.00044 -0.00044 2.95669 D27 -1.01162 0.00000 0.00000 -0.00002 -0.00002 -1.01165 D28 -3.02465 -0.00001 0.00000 -0.00015 -0.00015 -3.02479 D29 1.15175 0.00000 0.00000 0.00005 0.00005 1.15180 D30 1.03550 0.00001 0.00000 0.00065 0.00065 1.03615 D31 -1.19599 0.00000 0.00000 0.00052 0.00052 -1.19547 D32 2.97863 0.00000 0.00000 0.00047 0.00047 2.97911 D33 -3.13160 0.00000 0.00000 0.00061 0.00061 -3.13099 D34 0.92010 0.00000 0.00000 0.00048 0.00048 0.92058 D35 -1.18847 0.00000 0.00000 0.00043 0.00043 -1.18804 D36 -1.07223 0.00001 0.00000 0.00061 0.00061 -1.07162 D37 2.97946 0.00000 0.00000 0.00049 0.00049 2.97995 D38 0.87090 0.00000 0.00000 0.00043 0.00043 0.87133 D39 0.01297 0.00000 0.00000 0.00079 0.00079 0.01377 D40 1.98663 0.00000 0.00000 0.00021 0.00021 1.98684 D41 1.43539 -0.00001 0.00000 -0.00015 -0.00015 1.43524 D42 -2.82344 -0.00001 0.00000 -0.00008 -0.00008 -2.82351 D43 -0.76289 -0.00001 0.00000 -0.00015 -0.00015 -0.76304 D44 2.08893 0.00000 0.00000 -0.00054 -0.00054 2.08838 D45 -2.16493 -0.00001 0.00000 -0.00061 -0.00061 -2.16554 D46 0.00045 -0.00001 0.00000 -0.00045 -0.00045 0.00000 D47 -2.02877 -0.00001 0.00000 -0.00050 -0.00050 -2.02927 D48 0.00057 -0.00001 0.00000 -0.00056 -0.00056 0.00000 D49 2.16595 -0.00001 0.00000 -0.00041 -0.00041 2.16554 D50 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D51 2.02976 0.00000 0.00000 -0.00050 -0.00050 2.02927 D52 -2.08804 0.00000 0.00000 -0.00034 -0.00034 -2.08838 D53 -0.54485 0.00000 0.00000 0.00047 0.00047 -0.54438 D54 1.88664 0.00000 0.00000 -0.00014 -0.00014 1.88650 D55 -2.52970 0.00000 0.00000 0.00052 0.00052 -2.52918 D56 -0.71120 0.00000 0.00000 0.00031 0.00031 -0.71089 D57 1.72925 0.00000 0.00000 0.00038 0.00038 1.72963 D58 0.57333 0.00001 0.00000 0.00052 0.00052 0.57385 D59 -2.95666 0.00000 0.00000 -0.00002 -0.00002 -2.95669 D60 -1.15207 0.00001 0.00000 0.00026 0.00026 -1.15180 D61 -1.53334 0.00000 0.00000 0.00060 0.00060 -1.53274 D62 1.21985 -0.00001 0.00000 0.00006 0.00006 1.21990 D63 3.02445 0.00000 0.00000 0.00035 0.00035 3.02479 D64 2.73662 0.00001 0.00000 0.00067 0.00067 2.73730 D65 -0.79337 0.00000 0.00000 0.00013 0.00013 -0.79324 D66 1.01123 0.00001 0.00000 0.00042 0.00042 1.01165 D67 1.19497 0.00000 0.00000 0.00050 0.00050 1.19547 D68 -1.03670 0.00000 0.00000 0.00054 0.00054 -1.03615 D69 -2.97959 0.00000 0.00000 0.00048 0.00048 -2.97911 D70 -2.98036 0.00000 0.00000 0.00041 0.00041 -2.97995 D71 1.07116 0.00000 0.00000 0.00046 0.00046 1.07162 D72 -0.87173 0.00000 0.00000 0.00039 0.00039 -0.87134 D73 -0.92099 0.00000 0.00000 0.00041 0.00041 -0.92058 D74 3.13053 0.00000 0.00000 0.00045 0.00045 3.13099 D75 1.18764 0.00000 0.00000 0.00039 0.00039 1.18803 D76 0.00066 0.00000 0.00000 -0.00066 -0.00066 0.00000 D77 1.79273 0.00000 0.00000 -0.00057 -0.00057 1.79216 D78 -1.85291 0.00000 0.00000 -0.00015 -0.00015 -1.85306 D79 -1.79132 0.00000 0.00000 -0.00083 -0.00083 -1.79216 D80 -1.79713 -0.00001 0.00000 -0.00119 -0.00119 -1.79831 D81 0.00075 0.00000 0.00000 -0.00075 -0.00075 0.00000 D82 2.63830 0.00000 0.00000 -0.00033 -0.00033 2.63797 D83 1.85354 0.00000 0.00000 -0.00048 -0.00048 1.85306 D84 1.84773 0.00000 0.00000 -0.00083 -0.00083 1.84690 D85 -2.63758 0.00000 0.00000 -0.00039 -0.00039 -2.63797 D86 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D87 1.93920 0.00000 0.00000 0.00004 0.00004 1.93924 D88 -1.20545 0.00000 0.00000 0.00017 0.00017 -1.20527 D89 2.78318 0.00000 0.00000 0.00013 0.00013 2.78331 D90 -2.68195 0.00000 0.00000 0.00037 0.00037 -2.68159 D91 0.45659 0.00001 0.00000 0.00050 0.00050 0.45709 D92 -0.82800 0.00000 0.00000 -0.00021 -0.00021 -0.82821 D93 -0.00995 0.00000 0.00000 0.00002 0.00002 -0.00992 D94 3.12859 0.00000 0.00000 0.00016 0.00016 3.12875 D95 1.20522 0.00000 0.00000 0.00005 0.00005 1.20527 D96 -1.93933 0.00000 0.00000 0.00009 0.00009 -1.93924 D97 0.79817 0.00000 0.00000 0.00003 0.00003 0.79820 D98 -2.34638 0.00000 0.00000 0.00007 0.00007 -2.34632 D99 -3.12864 0.00000 0.00000 -0.00011 -0.00011 -3.12875 D100 0.00999 0.00000 0.00000 -0.00007 -0.00007 0.00992 D101 -0.45738 0.00000 0.00000 0.00029 0.00029 -0.45709 D102 2.68125 0.00000 0.00000 0.00033 0.00033 2.68159 D103 1.60299 0.00001 0.00000 0.00010 0.00010 1.60309 D104 -0.01622 0.00000 0.00000 0.00009 0.00009 -0.01613 D105 -1.54094 0.00001 0.00000 0.00013 0.00013 -1.54081 D106 3.12304 0.00000 0.00000 0.00012 0.00012 3.12316 D107 0.01620 0.00000 0.00000 -0.00007 -0.00007 0.01613 D108 -3.12298 0.00000 0.00000 -0.00017 -0.00017 -3.12316 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001792 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-8.050193D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3967 -DE/DX = 0.0 ! ! R3 R(2,13) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1023 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4898 -DE/DX = 0.0 ! ! R8 R(5,17) 2.1702 -DE/DX = 0.0 ! ! R9 R(6,17) 2.5606 -DE/DX = 0.0 ! ! R10 R(6,18) 2.5042 -DE/DX = 0.0 ! ! R11 R(7,8) 1.124 -DE/DX = 0.0 ! ! R12 R(7,9) 1.1262 -DE/DX = 0.0 ! ! R13 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R14 R(8,21) 2.7585 -DE/DX = 0.0 ! ! R15 R(8,22) 3.3266 -DE/DX = 0.0 ! ! R16 R(10,11) 1.1262 -DE/DX = 0.0 ! ! R17 R(10,12) 1.1241 -DE/DX = 0.0 ! ! R18 R(10,13) 1.4898 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1022 -DE/DX = 0.0 ! ! R20 R(13,16) 2.1704 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R23 R(16,22) 1.4883 -DE/DX = -0.0001 ! ! R24 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R25 R(17,19) 1.4882 -DE/DX = 0.0 ! ! R26 R(19,20) 1.2205 -DE/DX = 0.0 ! ! R27 R(19,21) 1.4097 -DE/DX = 0.0 ! ! R28 R(21,22) 1.4096 -DE/DX = 0.0 ! ! R29 R(22,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3942 -DE/DX = 0.0 ! ! A2 A(1,2,13) 120.7667 -DE/DX = 0.0 ! ! A3 A(3,2,13) 118.1174 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.3938 -DE/DX = 0.0 ! ! A5 A(2,3,5) 118.1177 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.7669 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.4775 -DE/DX = 0.0 ! ! A8 A(3,5,7) 119.6915 -DE/DX = 0.0 ! ! A9 A(3,5,17) 92.7498 -DE/DX = 0.0 ! ! A10 A(6,5,7) 115.8519 -DE/DX = 0.0 ! ! A11 A(6,5,17) 97.5865 -DE/DX = 0.0 ! ! A12 A(7,5,17) 99.7858 -DE/DX = 0.0 ! ! A13 A(5,6,17) 57.1549 -DE/DX = 0.0 ! ! A14 A(5,6,18) 73.0081 -DE/DX = 0.0 ! ! A15 A(5,7,8) 110.2446 -DE/DX = 0.0 ! ! A16 A(5,7,9) 107.314 -DE/DX = 0.0 ! ! A17 A(5,7,10) 113.5211 -DE/DX = 0.0 ! ! A18 A(8,7,9) 106.2806 -DE/DX = 0.0 ! ! A19 A(8,7,10) 110.021 -DE/DX = 0.0 ! ! A20 A(9,7,10) 109.1641 -DE/DX = 0.0 ! ! A21 L(7,8,21,12,-1) 135.3887 -DE/DX = 0.0 ! ! A22 L(7,8,21,12,-2) 232.7214 -DE/DX = 0.0 ! ! A23 A(7,8,22) 88.5851 -DE/DX = 0.0 ! ! A24 A(7,10,11) 109.1588 -DE/DX = 0.0 ! ! A25 A(7,10,12) 110.0218 -DE/DX = 0.0 ! ! A26 A(7,10,13) 113.5163 -DE/DX = 0.0 ! ! A27 A(11,10,12) 106.2893 -DE/DX = 0.0 ! ! A28 A(11,10,13) 107.3182 -DE/DX = 0.0 ! ! A29 A(12,10,13) 110.242 -DE/DX = 0.0 ! ! A30 A(2,13,10) 119.7033 -DE/DX = 0.0 ! ! A31 A(2,13,14) 120.48 -DE/DX = 0.0 ! ! A32 A(2,13,16) 92.7272 -DE/DX = 0.0 ! ! A33 A(10,13,14) 115.8628 -DE/DX = 0.0 ! ! A34 A(10,13,16) 99.7864 -DE/DX = 0.0 ! ! A35 A(14,13,16) 97.5443 -DE/DX = 0.0 ! ! A36 A(13,16,15) 89.6121 -DE/DX = 0.0 ! ! A37 A(13,16,17) 107.4419 -DE/DX = 0.0 ! ! A38 A(13,16,22) 99.5791 -DE/DX = 0.0 ! ! A39 A(15,16,17) 125.9865 -DE/DX = 0.0 ! ! A40 A(15,16,22) 120.4144 -DE/DX = 0.0 ! ! A41 A(17,16,22) 106.9859 -DE/DX = 0.0 ! ! A42 A(5,17,16) 107.4378 -DE/DX = 0.0 ! ! A43 A(5,17,18) 89.6229 -DE/DX = 0.0 ! ! A44 A(5,17,19) 99.6152 -DE/DX = 0.0 ! ! A45 A(6,17,16) 132.6948 -DE/DX = 0.0 ! ! A46 A(6,17,19) 89.662 -DE/DX = 0.0 ! ! A47 A(16,17,18) 125.9744 -DE/DX = 0.0 ! ! A48 A(16,17,19) 106.9864 -DE/DX = 0.0 ! ! A49 A(18,17,19) 120.405 -DE/DX = 0.0 ! ! A50 A(17,19,20) 134.85 -DE/DX = 0.0 ! ! A51 A(17,19,21) 109.0516 -DE/DX = 0.0 ! ! A52 A(20,19,21) 116.0982 -DE/DX = 0.0 ! ! A53 A(8,21,19) 61.0931 -DE/DX = 0.0 ! ! A54 A(19,21,22) 107.918 -DE/DX = 0.0 ! ! A55 A(8,22,16) 80.1025 -DE/DX = 0.0 ! ! A56 A(8,22,23) 126.8882 -DE/DX = 0.0 ! ! A57 A(16,22,21) 109.0494 -DE/DX = 0.0 ! ! A58 A(16,22,23) 134.8471 -DE/DX = 0.0 ! ! A59 A(21,22,23) 116.1032 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -0.0063 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) 170.3369 -DE/DX = 0.0 ! ! D3 D(13,2,3,4) -170.3485 -DE/DX = 0.0 ! ! D4 D(13,2,3,5) -0.0053 -DE/DX = 0.0 ! ! D5 D(1,2,13,10) 155.3551 -DE/DX = 0.0 ! ! D6 D(1,2,13,14) -1.3525 -DE/DX = 0.0 ! ! D7 D(1,2,13,16) -101.7546 -DE/DX = 0.0 ! ! D8 D(3,2,13,10) -34.3403 -DE/DX = 0.0 ! ! D9 D(3,2,13,14) 168.9522 -DE/DX = 0.0 ! ! D10 D(3,2,13,16) 68.55 -DE/DX = 0.0 ! ! D11 D(2,3,5,6) -169.0067 -DE/DX = 0.0 ! ! D12 D(2,3,5,7) 34.3591 -DE/DX = 0.0 ! ! D13 D(2,3,5,17) -68.5419 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 1.2989 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) -155.3352 -DE/DX = 0.0 ! ! D16 D(4,3,5,17) 101.7638 -DE/DX = 0.0 ! ! D17 D(3,5,6,17) 97.7322 -DE/DX = 0.0 ! ! D18 D(3,5,6,18) 76.4479 -DE/DX = 0.0 ! ! D19 D(7,5,6,17) -104.7777 -DE/DX = 0.0 ! ! D20 D(7,5,6,18) -126.0619 -DE/DX = 0.0 ! ! D21 D(3,5,7,8) -156.8429 -DE/DX = 0.0 ! ! D22 D(3,5,7,9) 87.8194 -DE/DX = 0.0 ! ! D23 D(3,5,7,10) -32.8909 -DE/DX = 0.0 ! ! D24 D(6,5,7,8) 45.4791 -DE/DX = 0.0 ! ! D25 D(6,5,7,9) -69.8586 -DE/DX = 0.0 ! ! D26 D(6,5,7,10) 169.4311 -DE/DX = 0.0 ! ! D27 D(17,5,7,8) -57.9617 -DE/DX = 0.0 ! ! D28 D(17,5,7,9) -173.2994 -DE/DX = 0.0 ! ! D29 D(17,5,7,10) 65.9903 -DE/DX = 0.0 ! ! D30 D(3,5,17,16) 59.3298 -DE/DX = 0.0 ! ! D31 D(3,5,17,18) -68.5252 -DE/DX = 0.0 ! ! D32 D(3,5,17,19) 170.6632 -DE/DX = 0.0 ! ! D33 D(6,5,17,16) -179.4273 -DE/DX = 0.0 ! ! D34 D(6,5,17,18) 52.7176 -DE/DX = 0.0 ! ! D35 D(6,5,17,19) -68.094 -DE/DX = 0.0 ! ! D36 D(7,5,17,16) -61.4344 -DE/DX = 0.0 ! ! D37 D(7,5,17,18) 170.7105 -DE/DX = 0.0 ! ! D38 D(7,5,17,19) 49.8989 -DE/DX = 0.0 ! ! D39 D(5,6,17,16) 0.7433 -DE/DX = 0.0 ! ! D40 D(5,6,17,19) 113.8256 -DE/DX = 0.0 ! ! D41 D(5,7,8,22) 82.242 -DE/DX = 0.0 ! ! D42 D(9,7,8,22) -161.771 -DE/DX = 0.0 ! ! D43 D(10,7,8,22) -43.7104 -DE/DX = 0.0 ! ! D44 D(5,7,10,11) 119.6866 -DE/DX = 0.0 ! ! D45 D(5,7,10,12) -124.0411 -DE/DX = 0.0 ! ! D46 D(5,7,10,13) 0.026 -DE/DX = 0.0 ! ! D47 D(8,7,10,11) -116.2399 -DE/DX = 0.0 ! ! D48 D(8,7,10,12) 0.0324 -DE/DX = 0.0 ! ! D49 D(8,7,10,13) 124.0995 -DE/DX = 0.0 ! ! D50 D(9,7,10,11) 0.0245 -DE/DX = 0.0 ! ! D51 D(9,7,10,12) 116.2968 -DE/DX = 0.0 ! ! D52 D(9,7,10,13) -119.6361 -DE/DX = 0.0 ! ! D53 D(5,7,21,19) -31.2173 -DE/DX = 0.0 ! ! D54 D(9,7,21,19) 108.0963 -DE/DX = 0.0 ! ! D55 D(10,7,21,19) -144.9411 -DE/DX = 0.0 ! ! D56 D(7,8,22,16) -40.7485 -DE/DX = 0.0 ! ! D57 D(7,8,22,23) 99.0789 -DE/DX = 0.0 ! ! D58 D(7,10,13,2) 32.8494 -DE/DX = 0.0 ! ! D59 D(7,10,13,14) -169.4044 -DE/DX = 0.0 ! ! D60 D(7,10,13,16) -66.0085 -DE/DX = 0.0 ! ! D61 D(11,10,13,2) -87.8541 -DE/DX = 0.0 ! ! D62 D(11,10,13,14) 69.8921 -DE/DX = 0.0 ! ! D63 D(11,10,13,16) 173.2879 -DE/DX = 0.0 ! ! D64 D(12,10,13,2) 156.7969 -DE/DX = 0.0 ! ! D65 D(12,10,13,14) -45.4569 -DE/DX = 0.0 ! ! D66 D(12,10,13,16) 57.939 -DE/DX = 0.0 ! ! D67 D(2,13,16,15) 68.4665 -DE/DX = 0.0 ! ! D68 D(2,13,16,17) -59.3983 -DE/DX = 0.0 ! ! D69 D(2,13,16,22) -170.7177 -DE/DX = 0.0 ! ! D70 D(10,13,16,15) -170.7621 -DE/DX = 0.0 ! ! D71 D(10,13,16,17) 61.373 -DE/DX = 0.0 ! ! D72 D(10,13,16,22) -49.9464 -DE/DX = 0.0 ! ! D73 D(14,13,16,15) -52.7689 -DE/DX = 0.0 ! ! D74 D(14,13,16,17) 179.3663 -DE/DX = 0.0 ! ! D75 D(14,13,16,22) 68.0469 -DE/DX = 0.0 ! ! D76 D(13,16,17,5) 0.0377 -DE/DX = 0.0 ! ! D77 D(13,16,17,18) 102.7157 -DE/DX = 0.0 ! ! D78 D(13,16,17,19) -106.1636 -DE/DX = 0.0 ! ! D79 D(15,16,17,5) -102.6353 -DE/DX = 0.0 ! ! D80 D(15,16,17,6) -102.9677 -DE/DX = 0.0 ! ! D81 D(15,16,17,18) 0.0427 -DE/DX = 0.0 ! ! D82 D(15,16,17,19) 151.1634 -DE/DX = 0.0 ! ! D83 D(22,16,17,5) 106.1998 -DE/DX = 0.0 ! ! D84 D(22,16,17,6) 105.8673 -DE/DX = 0.0 ! ! D85 D(22,16,17,18) -151.1222 -DE/DX = 0.0 ! ! D86 D(22,16,17,19) -0.0015 -DE/DX = 0.0 ! ! D87 D(13,16,22,21) 111.1081 -DE/DX = 0.0 ! ! D88 D(13,16,22,23) -69.0669 -DE/DX = 0.0 ! ! D89 D(15,16,22,8) 159.4645 -DE/DX = 0.0 ! ! D90 D(15,16,22,21) -153.6645 -DE/DX = 0.0 ! ! D91 D(15,16,22,23) 26.1605 -DE/DX = 0.0 ! ! D92 D(17,16,22,8) -47.441 -DE/DX = 0.0 ! ! D93 D(17,16,22,21) -0.57 -DE/DX = 0.0 ! ! D94 D(17,16,22,23) 179.2549 -DE/DX = 0.0 ! ! D95 D(5,17,19,20) 69.054 -DE/DX = 0.0 ! ! D96 D(5,17,19,21) -111.1155 -DE/DX = 0.0 ! ! D97 D(6,17,19,20) 45.7318 -DE/DX = 0.0 ! ! D98 D(6,17,19,21) -134.4378 -DE/DX = 0.0 ! ! D99 D(16,17,19,20) -179.2579 -DE/DX = 0.0 ! ! D100 D(16,17,19,21) 0.5726 -DE/DX = 0.0 ! ! D101 D(18,17,19,20) -26.2059 -DE/DX = 0.0 ! ! D102 D(18,17,19,21) 153.6246 -DE/DX = 0.0 ! ! D103 D(17,19,21,8) 91.8444 -DE/DX = 0.0 ! ! D104 D(17,19,21,22) -0.9291 -DE/DX = 0.0 ! ! D105 D(20,19,21,8) -88.2894 -DE/DX = 0.0 ! ! D106 D(20,19,21,22) 178.937 -DE/DX = 0.0 ! ! D107 D(19,21,22,16) 0.9281 -DE/DX = 0.0 ! ! D108 D(19,21,22,23) -178.9336 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RAM1|ZDO|C10H10O3|JAS213|10-Feb-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|H,-0.0484452947,1.5728575546,1.1621164481|C,0. 8212733307,0.9466287601,1.4076926138|C,0.6671388125,-0.2030663922,2.18 57277954|H,-0.3253375751,-0.4925561083,2.5599724059|C,1.7529868641,-1. 0705380778,2.2987295441|H,1.6261602676,-2.0695751813,2.7468599412|C,3. 1375785618,-0.5210684115,2.3177255059|H,3.8724309313,-1.3070906694,1.9 929547709|H,3.3873078827,-0.278682733,3.3887703848|C,3.3056608625,0.73 16230704,1.469668311|H,3.6374709816,1.5823576219,2.1287463761|H,4.1251 651789,0.5788011868,0.7156318544|C,2.0521672074,1.1610484444,0.7886843 48|H,2.1648608903,1.949142551,0.0263459137|H,0.976474478,0.0370103782, 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 10 11:58:35 2016.