Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3688. 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 01-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_tak e3.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- TS_HF_QST2_exo_take3 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.25486 0.84824 -0.4751 C 0.15168 0.16508 0.65213 C 0.25486 -1.30702 0.65213 C 0.15168 -1.99019 -0.4751 C 2.27709 -1.48345 -0.73171 C 2.76615 -1.84296 -2.10133 O 2.94183 -0.63968 -2.77573 C 2.60664 0.42783 -1.95011 C 2.18517 -0.17379 -0.64447 C 0.51815 0.13386 -1.78945 C -0.1116 -1.2758 -1.78945 H 0.20324 1.92022 -0.48137 H 0.00249 0.66224 1.5911 H 0.40406 -1.80418 1.5911 H 0.2033 -3.06217 -0.48137 H 2.05864 -2.22222 0.00343 O 2.98388 -2.90266 -2.58745 O 2.67036 1.56231 -2.29007 H 1.87293 0.42386 0.1797 H 1.59424 0.04863 -1.92902 H 0.12675 0.71076 -2.61868 H 0.27979 -1.85271 -2.61868 H -1.1877 -1.19058 -1.92902 Add virtual bond connecting atoms H20 and C8 Dist= 2.04D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.0994 1.29358 -0.03998 C 2.33552 0.65899 -0.64724 C 2.33528 -0.66046 -0.64668 C 1.09885 -1.29395 -0.03901 C -0.11573 -0.76791 -0.85118 C -1.42652 -1.15281 -0.19383 O -2.11116 0.00051 0.14879 C -1.42595 1.15308 -0.19394 C -0.11554 0.76742 -0.85154 C 0.9796 0.77964 1.41995 C 0.97917 -0.77901 1.42039 H 1.12061 2.37276 -0.0701 H 3.1354 1.26145 -1.02782 H 3.1349 -1.26366 -1.02667 H 1.11973 -2.37313 -0.06815 H -0.09206 -1.18322 -1.84881 O -1.8573 -2.23561 0.04393 O -1.85554 2.23641 0.04399 H -0.09197 1.1822 -1.84939 H 0.08067 1.17117 1.88036 H 1.82048 1.15518 1.98679 H 0.07997 -1.1699 1.88086 H 1.81975 -1.15478 1.98759 Iteration 1 RMS(Cart)= 0.08491611 RMS(Int)= 0.77057304 Iteration 2 RMS(Cart)= 0.05375309 RMS(Int)= 0.76661480 Iteration 3 RMS(Cart)= 0.03665078 RMS(Int)= 0.76882976 Iteration 4 RMS(Cart)= 0.02362454 RMS(Int)= 0.77114653 Iteration 5 RMS(Cart)= 0.02398541 RMS(Int)= 0.77239793 Iteration 6 RMS(Cart)= 0.02228339 RMS(Int)= 0.77275071 Iteration 7 RMS(Cart)= 0.01785401 RMS(Int)= 0.77282895 Iteration 8 RMS(Cart)= 0.02404390 RMS(Int)= 0.76960610 Iteration 9 RMS(Cart)= 0.01580259 RMS(Int)= 0.76851448 Iteration 10 RMS(Cart)= 0.00889369 RMS(Int)= 0.76808450 Iteration 11 RMS(Cart)= 0.00154697 RMS(Int)= 0.76784303 Iteration 12 RMS(Cart)= 0.00057519 RMS(Int)= 0.76771757 Iteration 13 RMS(Cart)= 0.00026545 RMS(Int)= 0.76764823 Iteration 14 RMS(Cart)= 0.00013769 RMS(Int)= 0.76760978 Iteration 15 RMS(Cart)= 0.00007356 RMS(Int)= 0.76758849 Iteration 16 RMS(Cart)= 0.00003997 RMS(Int)= 0.76757673 Iteration 17 RMS(Cart)= 0.00002193 RMS(Int)= 0.76757022 Iteration 18 RMS(Cart)= 0.00001211 RMS(Int)= 0.76756662 Iteration 19 RMS(Cart)= 0.00000672 RMS(Int)= 0.76756462 Iteration 20 RMS(Cart)= 0.00000373 RMS(Int)= 0.76756350 Iteration 21 RMS(Cart)= 0.00000208 RMS(Int)= 0.76756288 Iteration 22 RMS(Cart)= 0.00000116 RMS(Int)= 0.76756254 Iteration 23 RMS(Cart)= 0.00000065 RMS(Int)= 0.76756235 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.76756224 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.76756218 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.76756215 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.76756213 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.76756212 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.76756211 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.76756211 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.76756211 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.76756211 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4984 2.6693 0.1836 0.1708 0.9307 2 4.1399 3.4819 -0.6026 -0.6580 1.0919 3 2.8704 2.8702 0.0316 -0.0002 -0.0050 4 2.0281 2.0343 0.0062 0.0062 5 2.7887 2.6424 -0.1477 -0.1463 0.9908 6 2.0275 2.0259 -0.0015 -0.0015 7 2.4984 2.6868 0.1835 0.1884 1.0263 8 2.0275 2.0259 -0.0015 -0.0015 9 4.1574 3.6633 -0.6114 -0.4941 0.8082 10 2.8704 2.9094 0.0314 0.0390 1.2414 11 2.0281 2.0343 0.0062 0.0062 12 2.8310 2.8415 0.0170 0.0106 0.6222 13 2.4865 2.6602 0.2074 0.1738 0.8377 14 2.0123 2.0274 0.0151 0.0151 1.0000 15 2.6277 2.6362 -0.0059 0.0085 16 2.2413 2.2444 0.0031 0.0031 17 2.6277 2.6381 -0.0062 0.0103 18 2.8310 2.9847 0.0170 0.1538 9.0665 19 2.2413 2.2445 0.0032 0.0032 20 2.0433 3.3697 1.4008 1.3264 0.9469 21 2.0123 2.0274 0.0151 0.0151 1.0000 22 2.9176 2.9190 0.0139 0.0014 0.0996 23 2.0569 1.9245 -0.0049 -0.1324 24 2.0472 2.0454 -0.0018 -0.0018 25 2.0472 2.0471 -0.0001 -0.0001 26 2.0569 2.0502 -0.0066 -0.0066 27 1.4642 1.6475 0.1987 0.1833 0.9225 28 2.1040 2.0807 -0.1137 -0.0232 0.2044 29 2.1145 2.1185 -0.0710 0.0040 -0.0558 30 1.1163 1.4883 0.3896 0.3721 0.9551 31 2.1036 1.9707 -0.0932 -0.1329 1.4253 32 2.0635 1.9909 -0.0630 -0.0726 1.1534 33 2.1060 2.0588 -0.0519 -0.0472 0.9096 34 2.1148 2.1126 -0.0012 -0.0023 35 2.0623 2.1041 0.0530 0.0418 0.7872 36 2.1060 2.0983 -0.0519 -0.0077 0.1482 37 2.0623 2.0977 0.0531 0.0354 0.6657 38 2.1148 2.0866 -0.0012 -0.0283 39 1.4757 1.6119 0.1929 0.1362 0.7060 40 2.1040 2.0480 -0.1137 -0.0560 0.4926 41 2.1145 2.0932 -0.0710 -0.0213 0.3002 42 1.5290 1.7254 0.1833 0.1964 1.0715 43 1.7547 1.8491 0.0813 0.0943 1.1607 44 2.0635 2.0148 -0.0631 -0.0487 0.7720 45 1.9463 1.9977 -0.0018 0.0514 46 1.7254 1.8183 0.0955 0.0929 0.9728 47 1.1169 1.4516 0.3980 0.3348 0.8411 48 1.8989 1.8656 -0.0356 -0.0333 0.9358 49 2.1313 2.0842 -0.1166 -0.0471 0.4041 50 2.2529 2.1802 -0.1440 -0.0727 0.5052 51 1.8515 1.8805 0.0243 0.0290 1.1919 52 2.2771 2.2647 -0.0118 -0.0125 1.0613 53 2.1546 2.1370 -0.0127 -0.0176 1.3900 54 1.9240 1.9854 0.0225 0.0614 2.7340 55 1.8515 1.8052 0.0244 -0.0462 -1.8950 56 2.1546 2.2512 -0.0125 0.0966 -7.7276 57 1.5388 1.4870 0.0643 -0.0518 -0.8063 58 2.2772 2.2066 -0.0120 -0.0706 5.8874 59 1.1360 1.3536 0.1395 0.2176 1.5599 60 1.9729 1.9724 -0.1791 -0.0004 0.0025 61 2.1306 2.0756 -0.1071 -0.0550 0.5139 62 1.6991 1.7852 0.1218 0.0862 0.7073 63 0.9520 1.3730 0.4804 0.4209 0.8763 64 1.8989 1.8869 -0.0356 -0.0120 0.3374 65 2.2529 2.1644 -0.1440 -0.0885 0.6149 66 2.1313 2.0900 -0.1165 -0.0413 0.3547 67 1.9377 2.0320 -0.0146 0.0943 -6.4722 68 1.8956 1.9515 0.0132 0.0559 4.2255 69 1.9276 1.8127 -0.0166 -0.1149 6.9240 70 1.9090 1.7619 0.0156 -0.1471 -9.4031 71 1.9165 1.9515 0.0045 0.0350 72 1.8762 1.9603 -0.0020 0.0841 73 1.9377 1.8994 -0.0145 -0.0383 2.6345 74 1.9276 1.9168 -0.0028 -0.0108 75 1.8956 1.9421 -0.0006 0.0464 76 1.9165 1.9051 0.0119 -0.0114 -0.9513 77 1.9090 1.8941 0.0083 -0.0149 78 1.8762 1.9058 -0.0020 0.0296 79 2.6922 2.2244 -0.4898 -0.4678 0.9550 80 -0.9852 -0.9459 -0.0153 0.0393 -2.5734 81 2.1440 2.0628 -0.0029 -0.0812 82 -0.0280 0.5732 0.5213 0.6012 1.1533 83 3.1012 -2.7013 -2.6079 -5.8025 2.2250 84 -3.1172 -3.0451 -0.0035 0.0721 85 0.0120 -0.0364 0.0089 -0.0485 86 1.0817 1.0163 -0.0598 -0.0654 1.0939 87 3.1354 3.0921 -0.0788 -0.0433 0.5491 88 -0.9751 -1.1261 -0.1148 -0.1510 1.3151 89 -1.1594 -1.0607 0.0519 0.0986 1.9011 90 0.8943 1.0151 0.0329 0.1208 3.6698 91 3.0670 3.0801 -0.0031 0.0131 92 -3.0592 -3.0533 3.0824 0.0059 0.0019 93 -1.0055 -0.9774 -0.0782 0.0281 -0.3589 94 1.1672 1.0875 -0.1142 -0.0797 0.6978 95 0.5486 -0.2072 -0.7530 -0.7558 1.0036 96 -1.5510 -2.2196 -0.7717 -0.6686 0.8664 97 2.6787 1.9459 -0.7674 -0.7328 0.9549 98 1.6794 1.4055 -0.3145 -0.2740 0.8712 99 -0.4201 -0.6069 -0.3331 -0.1868 0.5607 100 -2.4736 -2.7246 -0.3288 -0.2510 0.7633 101 -2.6439 -2.9053 -0.2397 -0.2614 1.0904 102 1.5397 1.3655 -0.2584 -0.1742 0.6742 103 -0.5138 -0.7522 -0.2541 -0.2384 0.9383 104 -0.2658 -0.2077 0.1330 0.0582 0.4374 105 2.8878 2.8946 -3.0082 0.0068 -0.0022 106 2.8878 3.0662 0.1205 0.1784 1.4800 107 -0.2418 -0.1148 0.1209 0.1270 1.0500 108 1.4375 1.2502 -0.2109 -0.1874 0.8884 109 -0.0280 -0.5166 -0.4934 -0.4886 0.9903 110 -3.1172 -3.1144 3.1207 0.0028 0.0009 111 -1.7164 -1.8523 -0.2109 -0.1359 0.6441 112 3.1012 2.6641 -0.4934 -0.4371 0.8859 113 0.0120 0.0664 -0.0209 0.0543 -2.6001 114 -2.9720 -2.9865 -0.0031 -0.0145 115 -0.9765 -0.9554 0.0070 0.0211 116 1.2809 1.2150 -0.0383 -0.0659 1.7221 117 -0.8602 -0.9246 -0.0501 -0.0644 1.2844 118 1.1353 1.1065 -0.0400 -0.0288 0.7197 119 -2.8905 -3.0063 -0.0852 -0.1158 1.3583 120 1.2042 1.1660 -0.0214 -0.0382 1.7872 121 -3.0834 -3.0861 -0.0113 -0.0026 0.2340 122 -0.8261 -0.9157 -0.0565 -0.0896 1.5861 123 0.5486 0.8087 0.2044 0.2601 1.2726 124 2.6787 2.8933 0.2078 0.2146 1.0324 125 -1.5510 -1.2776 0.2034 0.2734 1.3439 126 -0.8867 -0.8898 -0.0819 -0.0030 0.0372 127 1.2434 1.1948 -0.0785 -0.0486 0.6191 128 -2.9863 -2.9761 3.0587 0.0102 0.0033 129 -2.6439 -2.8525 2.8835 -0.2086 -0.0723 130 -0.5138 -0.7679 -0.2547 -0.2541 0.9979 131 1.5397 1.3444 -0.2591 -0.1953 0.7539 132 1.8851 1.9691 0.0925 0.0840 0.9085 133 -1.2567 -1.2223 0.1028 0.0343 0.3338 134 0.0000 -0.0345 0.0002 -0.0345 135 3.1415 3.0572 -3.1311 -0.0842 0.0269 136 -3.1415 -2.6365 0.5188 0.5050 0.9734 137 -0.0001 0.4552 0.5291 0.4553 0.8604 138 -0.0792 -0.0536 0.0397 0.0256 0.6450 139 -2.0321 -2.0761 -0.0275 -0.0440 1.5989 140 1.1095 1.6193 0.5135 0.5098 0.9928 141 1.9530 2.0677 0.0674 0.1147 1.7019 142 0.0001 0.0451 0.0001 0.0451 143 -3.1415 -2.5426 0.5412 0.5989 1.1067 144 -1.1887 -1.6512 -0.4737 -0.4625 0.9764 145 -3.1415 2.6095 2.6006 5.7510 2.2114 146 0.0000 0.0217 0.0001 0.0217 147 -0.0002 0.0078 -0.0004 0.0080 148 3.1416 -3.0884 -0.0099 -6.2299 149 0.0002 0.0189 0.0005 0.0187 150 3.1415 2.9534 -3.1314 -0.1881 0.0601 151 -1.1062 -1.3070 -0.1656 -0.2008 1.2123 152 -2.2265 -2.2448 0.0779 -0.0183 -0.2354 153 -0.0002 -0.0405 -0.0004 -0.0403 154 3.1414 2.5750 -0.5190 -0.5664 1.0913 155 0.9155 1.0967 0.0673 0.1812 2.6943 156 -3.1414 -2.9821 3.1306 0.1593 0.0509 157 0.0002 -0.3666 -0.5296 -0.3668 0.6926 158 1.3992 1.3890 0.1101 -0.0102 -0.0924 159 -1.7424 -2.2787 -0.4086 -0.5363 1.3127 160 -2.7622 2.4415 2.2695 5.2037 2.2929 161 1.6240 0.6105 -0.8686 -1.0135 1.1668 162 -0.5657 -1.5631 -0.9013 -0.9973 1.1066 163 -0.7689 -0.4411 0.3845 0.3278 0.8525 164 -2.9055 -2.5330 0.3899 0.3725 0.9556 165 1.3227 1.6748 0.3799 0.3521 0.9268 166 1.3227 1.6751 0.4017 0.3524 0.8773 167 -0.8139 -0.4168 0.4070 0.3971 0.9757 168 -2.8689 -2.4922 0.3971 0.3767 0.9487 169 -2.9055 -2.5206 0.4117 0.3849 0.9351 170 1.2411 1.6708 0.4170 0.4297 1.0304 171 -0.8139 -0.4047 0.4070 0.4092 1.0054 172 -0.8451 0.0871 0.7276 0.9322 1.2811 173 -2.9624 -2.0850 0.7272 0.8774 1.2065 174 1.2408 2.1170 0.7139 0.8762 1.2273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3221 1.5164 estimate D2E/DX2 ! ! R2 R(1,9) 1.8425 2.1907 1.5529 estimate D2E/DX2 ! ! R3 R(1,10) 1.5188 1.5189 1.5524 estimate D2E/DX2 ! ! R4 R(1,12) 1.0765 1.0732 1.0798 estimate D2E/DX2 ! ! R5 R(2,3) 1.3983 1.4757 1.3194 estimate D2E/DX2 ! ! R6 R(2,13) 1.0721 1.0729 1.0713 estimate D2E/DX2 ! ! R7 R(3,4) 1.4218 1.3221 1.5164 estimate D2E/DX2 ! ! R8 R(3,14) 1.0721 1.0729 1.0713 estimate D2E/DX2 ! ! R9 R(4,5) 1.9385 2.2 1.5529 estimate D2E/DX2 ! ! R10 R(4,11) 1.5396 1.5189 1.5522 estimate D2E/DX2 ! ! R11 R(4,15) 1.0765 1.0732 1.0798 estimate D2E/DX2 ! ! R12 R(5,6) 1.5037 1.4981 1.5161 estimate D2E/DX2 ! ! R13 R(5,9) 1.4077 1.3158 1.5353 estimate D2E/DX2 ! ! R14 R(5,16) 1.0729 1.0649 1.0809 estimate D2E/DX2 ! ! R15 R(6,7) 1.395 1.3905 1.3843 estimate D2E/DX2 ! ! R16 R(6,17) 1.1877 1.186 1.1894 estimate D2E/DX2 ! ! R17 R(7,8) 1.396 1.3905 1.384 estimate D2E/DX2 ! ! R18 R(8,9) 1.5795 1.4981 1.516 estimate D2E/DX2 ! ! R19 R(8,18) 1.1877 1.186 1.1894 estimate D2E/DX2 ! ! R20 R(8,20) 1.7832 1.0813 2.5638 estimate D2E/DX2 ! ! R21 R(9,19) 1.0729 1.0649 1.0809 estimate D2E/DX2 ! ! R22 R(10,11) 1.5447 1.5439 1.5586 estimate D2E/DX2 ! ! R23 R(10,20) 1.0184 1.0885 1.0832 estimate D2E/DX2 ! ! R24 R(10,21) 1.0824 1.0833 1.0814 estimate D2E/DX2 ! ! R25 R(11,22) 1.0833 1.0833 1.0832 estimate D2E/DX2 ! ! R26 R(11,23) 1.0849 1.0885 1.0814 estimate D2E/DX2 ! ! A1 A(2,1,9) 94.3939 83.8934 106.6592 estimate D2E/DX2 ! ! A2 A(2,1,10) 119.2165 120.5481 107.5159 estimate D2E/DX2 ! ! A3 A(2,1,12) 121.3805 121.1534 113.0205 estimate D2E/DX2 ! ! A4 A(9,1,10) 85.2749 63.9573 108.5985 estimate D2E/DX2 ! ! A5 A(9,1,12) 112.9111 120.5246 109.8413 estimate D2E/DX2 ! ! A6 A(10,1,12) 114.0704 118.2326 111.0157 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.9597 120.6635 114.7186 estimate D2E/DX2 ! ! A8 A(1,2,13) 121.0404 121.1706 121.0363 estimate D2E/DX2 ! ! A9 A(3,2,13) 120.5548 118.1623 124.2409 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.2226 120.6635 114.7146 estimate D2E/DX2 ! ! A11 A(2,3,14) 120.188 118.1623 124.2481 estimate D2E/DX2 ! ! A12 A(4,3,14) 119.5513 121.1706 121.0331 estimate D2E/DX2 ! ! A13 A(3,4,5) 92.3542 84.5504 106.6565 estimate D2E/DX2 ! ! A14 A(3,4,11) 117.3395 120.5481 107.5212 estimate D2E/DX2 ! ! A15 A(3,4,15) 119.9317 121.1534 113.0144 estimate D2E/DX2 ! ! A16 A(5,4,11) 98.8558 87.6043 108.6051 estimate D2E/DX2 ! ! A17 A(5,4,15) 105.9433 100.5393 109.8506 estimate D2E/DX2 ! ! A18 A(11,4,15) 115.4423 118.2326 111.0039 estimate D2E/DX2 ! ! A19 A(4,5,6) 114.46 111.5153 111.3125 estimate D2E/DX2 ! ! A20 A(4,5,9) 104.1825 98.8608 109.8018 estimate D2E/DX2 ! ! A21 A(4,5,16) 83.1707 63.9909 109.5986 estimate D2E/DX2 ! ! A22 A(6,5,9) 106.8915 108.8009 104.7202 estimate D2E/DX2 ! ! A23 A(6,5,16) 119.4178 122.1165 108.7587 estimate D2E/DX2 ! ! A24 A(9,5,16) 124.9149 129.0826 112.5827 estimate D2E/DX2 ! ! A25 A(5,6,7) 107.7425 106.0806 108.8693 estimate D2E/DX2 ! ! A26 A(5,6,17) 129.7554 130.471 129.1224 estimate D2E/DX2 ! ! A27 A(7,6,17) 122.4403 123.4484 121.9979 estimate D2E/DX2 ! ! A28 A(6,7,8) 113.7547 110.2367 112.8102 estimate D2E/DX2 ! ! A29 A(7,8,9) 103.4322 106.0806 108.8758 estimate D2E/DX2 ! ! A30 A(7,8,18) 128.9818 123.448 122.0158 estimate D2E/DX2 ! ! A31 A(7,8,20) 85.1988 88.1688 95.5358 estimate D2E/DX2 ! ! A32 A(9,8,18) 126.4273 130.4714 129.0976 estimate D2E/DX2 ! ! A33 A(9,8,20) 77.5534 65.0871 81.071 estimate D2E/DX2 ! ! A34 A(18,8,20) 113.0122 113.0378 92.5199 estimate D2E/DX2 ! ! A35 A(1,9,5) 118.9223 122.0756 109.8038 estimate D2E/DX2 ! ! A36 A(1,9,8) 102.2858 97.3495 111.3072 estimate D2E/DX2 ! ! A37 A(1,9,19) 78.6652 54.5469 109.5957 estimate D2E/DX2 ! ! A38 A(5,9,8) 108.1135 108.8012 104.7246 estimate D2E/DX2 ! ! A39 A(5,9,19) 124.0089 129.0823 112.5792 estimate D2E/DX2 ! ! A40 A(8,9,19) 119.7487 122.1164 108.7641 estimate D2E/DX2 ! ! A41 A(1,10,11) 116.4255 111.0213 109.3514 estimate D2E/DX2 ! ! A42 A(1,10,20) 111.8128 108.6118 110.1269 estimate D2E/DX2 ! ! A43 A(1,10,21) 103.8589 110.4423 108.5407 estimate D2E/DX2 ! ! A44 A(11,10,20) 100.9498 109.3757 111.1679 estimate D2E/DX2 ! ! A45 A(11,10,21) 111.8127 109.8067 110.3252 estimate D2E/DX2 ! ! A46 A(20,10,21) 112.3172 107.5011 107.276 estimate D2E/DX2 ! ! A47 A(4,11,10) 108.8295 111.0213 109.3573 estimate D2E/DX2 ! ! A48 A(4,11,22) 109.8257 110.4423 110.1186 estimate D2E/DX2 ! ! A49 A(4,11,23) 111.2716 108.6118 108.5375 estimate D2E/DX2 ! ! A50 A(10,11,22) 109.1562 109.8067 111.1744 estimate D2E/DX2 ! ! A51 A(10,11,23) 108.5244 109.3757 110.3288 estimate D2E/DX2 ! ! A52 A(22,11,23) 109.1958 107.5011 107.271 estimate D2E/DX2 ! ! A53 A(8,20,10) 127.4477 154.2502 98.1197 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -54.1936 -56.4462 -58.1968 estimate D2E/DX2 ! ! D2 D(9,1,2,13) 118.1923 122.8445 122.5152 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 32.8436 -1.6053 58.1328 estimate D2E/DX2 ! ! D4 D(10,1,2,13) -154.7705 177.6855 -121.1552 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -174.4727 -178.6013 -178.9997 estimate D2E/DX2 ! ! D6 D(12,1,2,13) -2.0868 0.6894 1.7123 estimate D2E/DX2 ! ! D7 D(2,1,9,5) 58.2284 61.9773 55.1233 estimate D2E/DX2 ! ! D8 D(2,1,9,8) 177.166 179.6442 170.6175 estimate D2E/DX2 ! ! D9 D(2,1,9,19) -64.5218 -55.8692 -69.0279 estimate D2E/DX2 ! ! D10 D(10,1,9,5) -60.7755 -66.4269 -60.4816 estimate D2E/DX2 ! ! D11 D(10,1,9,8) 58.1622 51.24 55.0126 estimate D2E/DX2 ! ! D12 D(10,1,9,19) 176.4744 175.7266 175.3672 estimate D2E/DX2 ! ! D13 D(12,1,9,5) -174.9405 -175.2772 177.9385 estimate D2E/DX2 ! ! D14 D(12,1,9,8) -56.0029 -57.6102 -66.5674 estimate D2E/DX2 ! ! D15 D(12,1,9,19) 62.3093 66.8763 53.7872 estimate D2E/DX2 ! ! D16 D(2,1,10,11) -11.8713 31.4307 -54.8604 estimate D2E/DX2 ! ! D17 D(2,1,10,20) -127.172 -88.8638 -177.2942 estimate D2E/DX2 ! ! D18 D(2,1,10,21) 111.494 153.4797 65.5432 estimate D2E/DX2 ! ! D19 D(9,1,10,11) 80.5274 96.2246 60.188 estimate D2E/DX2 ! ! D20 D(9,1,10,20) -34.7733 -24.0699 -62.2458 estimate D2E/DX2 ! ! D21 D(9,1,10,21) -156.1073 -141.7264 -179.4084 estimate D2E/DX2 ! ! D22 D(12,1,10,11) -166.4616 -151.4871 -178.9538 estimate D2E/DX2 ! ! D23 D(12,1,10,20) 78.2378 88.2184 58.6124 estimate D2E/DX2 ! ! D24 D(12,1,10,21) -43.0962 -29.4382 -58.5502 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -11.8975 -15.2295 0.0062 estimate D2E/DX2 ! ! D26 D(1,2,3,14) 165.8461 165.4588 -179.2586 estimate D2E/DX2 ! ! D27 D(13,2,3,4) 175.678 165.4588 179.2681 estimate D2E/DX2 ! ! D28 D(13,2,3,14) -6.5784 -13.8528 0.0033 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 71.6287 82.364 58.1951 estimate D2E/DX2 ! ! D30 D(2,3,4,11) -29.599 -1.6053 -58.1435 estimate D2E/DX2 ! ! D31 D(2,3,4,15) -178.4396 -178.6013 179.0041 estimate D2E/DX2 ! ! D32 D(14,3,4,5) -106.1293 -98.3453 -122.5141 estimate D2E/DX2 ! ! D33 D(14,3,4,11) 152.643 177.6855 121.1473 estimate D2E/DX2 ! ! D34 D(14,3,4,15) 3.8025 0.6894 -1.7051 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -171.1114 -170.2824 -170.6411 estimate D2E/DX2 ! ! D36 D(3,4,5,9) -54.7392 -55.9481 -55.1504 estimate D2E/DX2 ! ! D37 D(3,4,5,16) 69.6149 73.3896 69.0058 estimate D2E/DX2 ! ! D38 D(11,4,5,6) -52.9731 -49.2845 -55.0281 estimate D2E/DX2 ! ! D39 D(11,4,5,9) 63.3991 65.0499 60.4626 estimate D2E/DX2 ! ! D40 D(11,4,5,16) -172.2468 -165.6125 -175.3813 estimate D2E/DX2 ! ! D41 D(15,4,5,6) 66.808 68.9972 66.5474 estimate D2E/DX2 ! ! D42 D(15,4,5,9) -176.8198 -176.6685 -177.9619 estimate D2E/DX2 ! ! D43 D(15,4,5,16) -52.4657 -47.3308 -53.8058 estimate D2E/DX2 ! ! D44 D(3,4,11,10) 46.3351 31.4307 54.8552 estimate D2E/DX2 ! ! D45 D(3,4,11,22) 165.7734 153.4797 177.2957 estimate D2E/DX2 ! ! D46 D(3,4,11,23) -73.2008 -88.8638 -65.5544 estimate D2E/DX2 ! ! D47 D(5,4,11,10) -50.9816 -50.807 -60.1962 estimate D2E/DX2 ! ! D48 D(5,4,11,22) 68.4566 71.242 62.2443 estimate D2E/DX2 ! ! D49 D(5,4,11,23) -170.5175 -171.1015 179.3942 estimate D2E/DX2 ! ! D50 D(15,4,11,10) -163.4379 -151.4871 178.937 estimate D2E/DX2 ! ! D51 D(15,4,11,22) -43.9997 -29.4382 -58.6226 estimate D2E/DX2 ! ! D52 D(15,4,11,23) 77.0262 88.2184 58.5273 estimate D2E/DX2 ! ! D53 D(4,5,6,7) 112.822 108.008 118.6057 estimate D2E/DX2 ! ! D54 D(4,5,6,17) -70.0344 -72.0013 -60.2176 estimate D2E/DX2 ! ! D55 D(9,5,6,7) -1.977 0.0021 0.02 estimate D2E/DX2 ! ! D56 D(9,5,6,17) 175.1667 179.9929 -178.8033 estimate D2E/DX2 ! ! D57 D(16,5,6,7) -151.063 -179.9954 -120.5472 estimate D2E/DX2 ! ! D58 D(16,5,6,17) 26.0807 -0.0046 60.6296 estimate D2E/DX2 ! ! D59 D(4,5,9,1) -3.0692 -4.5382 0.0167 estimate D2E/DX2 ! ! D60 D(4,5,9,8) -118.9517 -116.429 -119.5844 estimate D2E/DX2 ! ! D61 D(4,5,9,19) 92.7813 63.5693 122.4145 estimate D2E/DX2 ! ! D62 D(6,5,9,1) 118.4692 111.8963 119.6205 estimate D2E/DX2 ! ! D63 D(6,5,9,8) 2.5867 0.0054 0.0194 estimate D2E/DX2 ! ! D64 D(6,5,9,19) -145.6802 -179.9962 -117.9816 estimate D2E/DX2 ! ! D65 D(16,5,9,1) -94.606 -68.1064 -122.3858 estimate D2E/DX2 ! ! D66 D(16,5,9,8) 149.5115 -179.9973 118.0131 estimate D2E/DX2 ! ! D67 D(16,5,9,19) 1.2445 0.0011 0.0121 estimate D2E/DX2 ! ! D68 D(5,6,7,8) 0.4484 -0.0095 -0.0573 estimate D2E/DX2 ! ! D69 D(17,6,7,8) -176.9498 179.999 178.8663 estimate D2E/DX2 ! ! D70 D(6,7,8,9) 1.0816 0.0126 0.0705 estimate D2E/DX2 ! ! D71 D(6,7,8,18) 169.2183 179.9933 -178.8345 estimate D2E/DX2 ! ! D72 D(6,7,8,20) -74.8883 -63.3826 -82.3638 estimate D2E/DX2 ! ! D73 D(7,8,9,1) -128.6173 -127.5666 -118.6411 estimate D2E/DX2 ! ! D74 D(7,8,9,5) -2.318 -0.0112 -0.0531 estimate D2E/DX2 ! ! D75 D(7,8,9,19) 147.5378 179.9903 120.5151 estimate D2E/DX2 ! ! D76 D(18,8,9,1) 62.8384 52.4545 60.1626 estimate D2E/DX2 ! ! D77 D(18,8,9,5) -170.8622 -179.99 178.7506 estimate D2E/DX2 ! ! D78 D(18,8,9,19) -21.0065 0.0115 -60.6812 estimate D2E/DX2 ! ! D79 D(20,8,9,5) 79.5858 80.1687 92.7832 estimate D2E/DX2 ! ! D80 D(20,8,9,19) -130.5585 -99.8298 -146.6486 estimate D2E/DX2 ! ! D81 D(7,8,20,10) 139.8872 -158.2641 101.7991 estimate D2E/DX2 ! ! D82 D(9,8,20,10) 34.9796 93.048 -6.4889 estimate D2E/DX2 ! ! D83 D(18,8,20,10) -89.5565 -32.4146 -135.6929 estimate D2E/DX2 ! ! D84 D(1,10,11,4) -25.2742 -44.0555 0.0075 estimate D2E/DX2 ! ! D85 D(1,10,11,22) -145.1287 -166.4738 -121.7993 estimate D2E/DX2 ! ! D86 D(1,10,11,23) 95.9579 75.7848 119.3162 estimate D2E/DX2 ! ! D87 D(20,10,11,4) 95.9757 75.7848 121.8165 estimate D2E/DX2 ! ! D88 D(20,10,11,22) -23.8788 -46.6335 0.0096 estimate D2E/DX2 ! ! D89 D(20,10,11,23) -142.7922 -164.3749 -118.8749 estimate D2E/DX2 ! ! D90 D(21,10,11,4) -144.418 -166.4738 -119.2992 estimate D2E/DX2 ! ! D91 D(21,10,11,22) 95.7274 71.1079 118.894 estimate D2E/DX2 ! ! D92 D(21,10,11,23) -23.186 -46.6335 0.0095 estimate D2E/DX2 ! ! D93 D(1,10,20,8) 4.989 -48.4214 34.9578 estimate D2E/DX2 ! ! D94 D(11,10,20,8) -119.4602 -169.7314 -86.3985 estimate D2E/DX2 ! ! D95 D(21,10,20,8) 121.2961 71.0911 152.9037 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525211 0.779346 -0.518369 2 6 0 0.126835 0.110002 0.659983 3 6 0 0.147321 -1.288152 0.658595 4 6 0 0.311682 -2.000284 -0.560972 5 6 0 2.175144 -1.485388 -0.703325 6 6 0 2.820652 -1.839941 -2.014305 7 8 0 3.111896 -0.649390 -2.680483 8 6 0 2.747755 0.495986 -1.970303 9 6 0 2.151534 -0.079978 -0.625884 10 6 0 0.240179 0.140299 -1.866433 11 6 0 -0.216769 -1.335080 -1.844937 12 1 0 0.614832 1.851637 -0.550940 13 1 0 -0.065473 0.651347 1.565139 14 1 0 0.075433 -1.829266 1.581307 15 1 0 0.301585 -3.076741 -0.559973 16 1 0 2.288691 -2.144779 0.135343 17 8 0 3.112998 -2.903895 -2.453803 18 8 0 3.019730 1.630681 -2.192154 19 1 0 2.265000 0.472720 0.286641 20 1 0 1.079755 0.074458 -2.439099 21 1 0 -0.508033 0.786684 -2.306757 22 1 0 0.183233 -1.843794 -2.713678 23 1 0 -1.300696 -1.360825 -1.884121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412529 0.000000 3 C 2.408857 1.398304 0.000000 4 C 2.788144 2.445036 1.421791 0.000000 5 C 2.808114 2.932481 2.450672 1.938523 0.000000 6 C 3.790453 4.267404 3.820414 2.903931 1.503681 7 O 3.661552 4.543785 4.510672 3.762770 2.342125 8 C 2.669852 3.733177 4.105668 3.761918 2.420529 9 C 1.842532 2.406024 2.669539 2.660233 1.407740 10 C 1.518848 2.529139 2.902561 2.508274 2.782044 11 C 2.604057 2.912206 2.530303 1.539585 2.654640 12 H 1.076522 2.176641 3.397030 3.863844 3.686940 13 H 2.169400 1.072075 2.151455 3.419611 3.838220 14 H 3.378726 2.147612 1.072086 2.162040 3.121951 15 H 3.862790 3.416747 2.169736 1.076505 2.462352 16 H 3.476738 3.167476 2.364967 2.101023 1.072871 17 O 4.899878 5.262737 4.592699 3.499527 2.440472 18 O 3.122331 4.337740 4.989698 4.814372 3.555253 19 H 1.941372 2.200613 2.779134 3.263380 2.195973 20 H 2.119808 3.242472 3.510248 2.902042 2.577965 21 H 2.065425 3.108457 3.678008 3.389231 3.864291 22 H 3.437614 3.898985 3.417931 2.162205 2.852662 23 H 3.127226 3.267054 2.927019 2.181604 3.673045 6 7 8 9 10 6 C 0.000000 7 O 1.395001 0.000000 8 C 2.337479 1.396009 0.000000 9 C 2.339423 2.338355 1.579455 0.000000 10 C 3.256080 3.087563 2.534806 2.289271 0.000000 11 C 3.083747 3.499759 3.486678 2.944525 1.544670 12 H 4.542557 4.126187 2.898576 2.469454 2.190790 13 H 5.229594 5.460119 4.520812 3.201646 3.482855 14 H 4.523799 5.364240 5.016177 3.498842 3.974071 15 H 3.160768 4.276265 4.553807 3.522392 3.472745 16 H 2.235373 3.292830 3.408537 2.204922 3.664026 17 O 1.187696 2.265872 3.453457 3.498601 4.226725 18 O 3.480874 2.333600 1.187738 2.476554 3.170683 19 H 3.309305 3.283320 2.308114 1.072871 2.974245 20 H 2.622231 2.170672 1.783165 2.111944 1.018415 21 H 4.250274 3.912271 3.286010 3.263393 1.082368 22 H 2.728574 3.163031 3.550204 3.368106 2.158168 23 H 4.151146 4.539967 4.454788 3.891224 2.151275 11 12 13 14 15 11 C 0.000000 12 H 3.538523 0.000000 13 H 3.949354 2.526124 0.000000 14 H 3.474010 4.287945 2.484664 0.000000 15 H 2.225579 4.938331 4.306910 2.488457 0.000000 16 H 3.294609 4.386813 3.924886 2.662494 2.302306 17 O 3.730850 5.698842 6.236531 5.163694 3.394188 18 O 4.403546 2.919921 4.959317 5.905855 5.675575 19 H 3.737772 2.307815 2.664127 3.430671 4.143722 20 H 2.005193 2.634323 4.204553 4.560316 3.750562 21 H 2.190889 2.340479 3.899455 4.722358 4.316571 22 H 1.083283 4.303477 4.959421 4.296362 2.484474 23 H 1.084941 3.970709 4.179953 3.757972 2.695374 16 17 18 19 20 16 H 0.000000 17 O 2.821243 0.000000 18 O 4.495081 4.543077 0.000000 19 H 2.621975 4.430650 2.838118 0.000000 20 H 3.607532 3.606228 2.499262 2.998845 0.000000 21 H 4.730644 5.172413 3.629128 3.809724 1.745237 22 H 3.555343 3.126479 4.515493 4.324570 2.135143 23 H 4.192436 4.710233 5.264036 4.559417 2.834535 21 22 23 21 H 0.000000 22 H 2.750063 0.000000 23 H 2.327817 1.767334 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353887 1.333119 0.084735 2 6 0 2.340069 0.618532 -0.630840 3 6 0 2.225670 -0.773729 -0.692296 4 6 0 1.302963 -1.453822 0.148878 5 6 0 -0.219574 -0.794940 -0.853932 6 6 0 -1.553069 -1.080197 -0.220312 7 8 0 -2.106184 0.138524 0.173151 8 6 0 -1.305995 1.242319 -0.127141 9 6 0 -0.055849 0.603243 -0.850600 10 6 0 0.712852 0.693076 1.303882 11 6 0 0.984066 -0.813278 1.512083 12 1 0 1.337939 2.409479 0.094425 13 1 0 3.081324 1.130642 -1.211900 14 1 0 2.807136 -1.331724 -1.399338 15 1 0 1.236576 -2.527765 0.115668 16 1 0 0.155987 -1.455378 -1.611447 17 8 0 -2.125911 -2.112166 -0.087970 18 8 0 -1.576971 2.397609 -0.076159 19 1 0 0.449208 1.150124 -1.623187 20 1 0 -0.303805 0.700189 1.244496 21 1 0 1.080385 1.286038 2.131429 22 1 0 0.103257 -1.277369 1.939046 23 1 0 1.814403 -0.921898 2.201895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2481804 0.9283613 0.6765776 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.0569101446 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.14D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.533101349 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53636 -20.48754 -20.48041 -11.36909 -11.36236 Alpha occ. eigenvalues -- -11.23679 -11.22205 -11.22053 -11.21893 -11.20399 Alpha occ. eigenvalues -- -11.19716 -11.19466 -11.18726 -1.50993 -1.45208 Alpha occ. eigenvalues -- -1.40248 -1.20460 -1.08630 -1.06488 -1.05435 Alpha occ. eigenvalues -- -0.93360 -0.87934 -0.86623 -0.84247 -0.79394 Alpha occ. eigenvalues -- -0.73554 -0.73189 -0.69746 -0.69281 -0.66773 Alpha occ. eigenvalues -- -0.63795 -0.63244 -0.62476 -0.61932 -0.60348 Alpha occ. eigenvalues -- -0.59069 -0.58737 -0.57132 -0.52519 -0.51153 Alpha occ. eigenvalues -- -0.50095 -0.48256 -0.47188 -0.46461 -0.43817 Alpha occ. eigenvalues -- -0.34625 -0.33461 Alpha virt. eigenvalues -- 0.08919 0.11444 0.16447 0.23245 0.24333 Alpha virt. eigenvalues -- 0.26772 0.28159 0.29627 0.30999 0.32421 Alpha virt. eigenvalues -- 0.33334 0.34349 0.35605 0.37008 0.37492 Alpha virt. eigenvalues -- 0.38872 0.40176 0.40650 0.42550 0.44512 Alpha virt. eigenvalues -- 0.47260 0.48316 0.55426 0.57435 0.62249 Alpha virt. eigenvalues -- 0.64721 0.65807 0.68587 0.85907 0.86946 Alpha virt. eigenvalues -- 0.89869 0.91969 0.93678 0.95637 0.98024 Alpha virt. eigenvalues -- 0.98977 1.00224 1.01053 1.03449 1.04543 Alpha virt. eigenvalues -- 1.07220 1.07513 1.08569 1.09239 1.12004 Alpha virt. eigenvalues -- 1.12175 1.17556 1.20983 1.21706 1.23374 Alpha virt. eigenvalues -- 1.24215 1.26266 1.29073 1.29806 1.31857 Alpha virt. eigenvalues -- 1.32067 1.34006 1.37727 1.39858 1.39886 Alpha virt. eigenvalues -- 1.40949 1.43153 1.44459 1.53403 1.58835 Alpha virt. eigenvalues -- 1.63684 1.66934 1.74164 1.77236 1.79908 Alpha virt. eigenvalues -- 1.85772 1.89781 1.90673 1.93729 1.95993 Alpha virt. eigenvalues -- 1.99414 2.01757 2.07693 2.08641 2.14728 Alpha virt. eigenvalues -- 2.22409 2.33344 2.43365 2.49244 2.52822 Alpha virt. eigenvalues -- 2.95523 3.11275 3.53810 3.80132 3.89367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.752552 0.275691 -0.095727 -0.042029 -0.029180 0.001248 2 C 0.275691 5.319738 0.531116 -0.088042 -0.014661 0.000289 3 C -0.095727 0.531116 5.359446 0.316578 -0.103220 0.001853 4 C -0.042029 -0.088042 0.316578 5.553502 0.153044 -0.002361 5 C -0.029180 -0.014661 -0.103220 0.153044 6.161935 0.149229 6 C 0.001248 0.000289 0.001853 -0.002361 0.149229 4.347812 7 O 0.001169 -0.000052 -0.000064 0.000001 -0.101945 0.180449 8 C -0.029851 0.003623 0.000941 0.002502 -0.079124 -0.058057 9 C 0.185704 -0.112878 -0.053121 -0.042995 0.053457 -0.084808 10 C 0.210326 -0.079968 0.014459 -0.074967 -0.015628 0.006774 11 C -0.049895 0.005175 -0.092215 0.253685 -0.066035 -0.007726 12 H 0.406709 -0.028695 0.002348 -0.000179 0.000910 -0.000028 13 H -0.036775 0.403072 -0.029084 0.002017 0.000101 0.000002 14 H 0.002404 -0.030690 0.403469 -0.037304 0.001740 -0.000034 15 H -0.000120 0.002339 -0.034337 0.402829 -0.017874 0.000273 16 H 0.002190 0.000519 -0.015124 -0.035117 0.398350 -0.021378 17 O -0.000005 0.000001 -0.000005 -0.000526 -0.081139 0.575583 18 O 0.001701 0.000000 -0.000001 -0.000009 0.003304 -0.001182 19 H -0.070164 -0.021612 0.001324 0.003935 -0.022298 0.001794 20 H -0.068666 0.005793 -0.000531 0.006018 0.011826 -0.005721 21 H -0.060865 0.001771 -0.000387 0.003311 0.000303 -0.000028 22 H 0.003957 -0.000564 0.004181 -0.047699 -0.004549 0.001989 23 H 0.002061 0.002125 -0.000864 -0.043836 0.003343 -0.000018 7 8 9 10 11 12 1 C 0.001169 -0.029851 0.185704 0.210326 -0.049895 0.406709 2 C -0.000052 0.003623 -0.112878 -0.079968 0.005175 -0.028695 3 C -0.000064 0.000941 -0.053121 0.014459 -0.092215 0.002348 4 C 0.000001 0.002502 -0.042995 -0.074967 0.253685 -0.000179 5 C -0.101945 -0.079124 0.053457 -0.015628 -0.066035 0.000910 6 C 0.180449 -0.058057 -0.084808 0.006774 -0.007726 -0.000028 7 O 8.666270 0.128825 -0.096159 -0.010152 0.000506 0.000030 8 C 0.128825 4.468693 0.197018 -0.015367 0.004353 0.001233 9 C -0.096159 0.197018 6.297324 -0.193365 0.008142 -0.016108 10 C -0.010152 -0.015367 -0.193365 5.655839 0.230606 -0.030471 11 C 0.000506 0.004353 0.008142 0.230606 5.444272 0.001756 12 H 0.000030 0.001233 -0.016108 -0.030471 0.001756 0.391728 13 H 0.000000 -0.000030 0.000798 0.001466 0.000078 -0.001085 14 H 0.000000 0.000000 0.000403 0.000039 0.001348 -0.000028 15 H 0.000007 -0.000022 0.001257 0.002443 -0.027673 0.000002 16 H 0.001053 0.001126 -0.023603 -0.000164 0.001712 -0.000009 17 O -0.044642 -0.000514 0.002872 0.000097 -0.000433 0.000000 18 O -0.034448 0.562294 -0.076548 -0.001523 0.000058 0.002431 19 H 0.000792 -0.012635 0.395772 0.006031 -0.000299 -0.000751 20 H 0.022297 -0.055208 -0.062674 0.379582 -0.079529 -0.000446 21 H 0.000061 -0.000257 0.008006 0.403398 -0.029732 -0.003180 22 H -0.000243 -0.000124 0.001336 -0.044634 0.397875 -0.000018 23 H -0.000003 0.000000 -0.000286 -0.045612 0.389141 -0.000033 13 14 15 16 17 18 1 C -0.036775 0.002404 -0.000120 0.002190 -0.000005 0.001701 2 C 0.403072 -0.030690 0.002339 0.000519 0.000001 0.000000 3 C -0.029084 0.403469 -0.034337 -0.015124 -0.000005 -0.000001 4 C 0.002017 -0.037304 0.402829 -0.035117 -0.000526 -0.000009 5 C 0.000101 0.001740 -0.017874 0.398350 -0.081139 0.003304 6 C 0.000002 -0.000034 0.000273 -0.021378 0.575583 -0.001182 7 O 0.000000 0.000000 0.000007 0.001053 -0.044642 -0.034448 8 C -0.000030 0.000000 -0.000022 0.001126 -0.000514 0.562294 9 C 0.000798 0.000403 0.001257 -0.023603 0.002872 -0.076548 10 C 0.001466 0.000039 0.002443 -0.000164 0.000097 -0.001523 11 C 0.000078 0.001348 -0.027673 0.001712 -0.000433 0.000058 12 H -0.001085 -0.000028 0.000002 -0.000009 0.000000 0.002431 13 H 0.410361 -0.001414 -0.000020 -0.000004 0.000000 0.000000 14 H -0.001414 0.417295 -0.001559 0.000367 0.000000 0.000000 15 H -0.000020 -0.001559 0.411696 -0.000127 0.000439 0.000000 16 H -0.000004 0.000367 -0.000127 0.376653 -0.001036 0.000001 17 O 0.000000 0.000000 0.000439 -0.001036 8.118092 -0.000001 18 O 0.000000 0.000000 0.000000 0.000001 -0.000001 8.115059 19 H 0.000244 0.000033 -0.000039 -0.001929 -0.000005 -0.001449 20 H -0.000029 -0.000001 -0.000161 -0.000113 -0.000411 -0.008181 21 H -0.000022 0.000001 -0.000018 0.000006 0.000000 -0.000069 22 H 0.000000 -0.000014 -0.001543 0.000033 0.000739 0.000003 23 H -0.000020 0.000017 -0.000880 -0.000049 -0.000003 0.000000 19 20 21 22 23 1 C -0.070164 -0.068666 -0.060865 0.003957 0.002061 2 C -0.021612 0.005793 0.001771 -0.000564 0.002125 3 C 0.001324 -0.000531 -0.000387 0.004181 -0.000864 4 C 0.003935 0.006018 0.003311 -0.047699 -0.043836 5 C -0.022298 0.011826 0.000303 -0.004549 0.003343 6 C 0.001794 -0.005721 -0.000028 0.001989 -0.000018 7 O 0.000792 0.022297 0.000061 -0.000243 -0.000003 8 C -0.012635 -0.055208 -0.000257 -0.000124 0.000000 9 C 0.395772 -0.062674 0.008006 0.001336 -0.000286 10 C 0.006031 0.379582 0.403398 -0.044634 -0.045612 11 C -0.000299 -0.079529 -0.029732 0.397875 0.389141 12 H -0.000751 -0.000446 -0.003180 -0.000018 -0.000033 13 H 0.000244 -0.000029 -0.000022 0.000000 -0.000020 14 H 0.000033 -0.000001 0.000001 -0.000014 0.000017 15 H -0.000039 -0.000161 -0.000018 -0.001543 -0.000880 16 H -0.001929 -0.000113 0.000006 0.000033 -0.000049 17 O -0.000005 -0.000411 0.000000 0.000739 -0.000003 18 O -0.001449 -0.008181 -0.000069 0.000003 0.000000 19 H 0.398178 0.002374 -0.000231 -0.000008 0.000019 20 H 0.002374 0.605150 -0.023114 -0.005587 0.004479 21 H -0.000231 -0.023114 0.469892 0.000440 -0.004027 22 H -0.000008 -0.005587 0.000440 0.474642 -0.021507 23 H 0.000019 0.004479 -0.004027 -0.021507 0.478262 Mulliken charges: 1 1 C -0.362434 2 C -0.174091 3 C -0.211034 4 C -0.282356 5 C -0.401888 6 C 0.914047 7 O -0.713751 8 C 0.880582 9 C -0.389546 10 C -0.399208 11 C -0.385170 12 H 0.273885 13 H 0.250343 14 H 0.243927 15 H 0.263089 16 H 0.316643 17 O -0.569104 18 O -0.561440 19 H 0.320924 20 H 0.272852 21 H 0.234743 22 H 0.241293 23 H 0.237694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.088549 2 C 0.076252 3 C 0.032893 4 C -0.019268 5 C -0.085245 6 C 0.914047 7 O -0.713751 8 C 0.880582 9 C -0.068622 10 C 0.108387 11 C 0.093817 17 O -0.569104 18 O -0.561440 Electronic spatial extent (au): = 1825.1523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8281 Y= -0.4315 Z= -0.8215 Tot= 5.9016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2816 YY= -83.8209 ZZ= -72.8184 XY= -0.0971 XZ= -0.8959 YZ= 0.3719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9747 YY= -2.5139 ZZ= 8.4886 XY= -0.0971 XZ= -0.8959 YZ= 0.3719 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2504 YYY= -6.7177 ZZZ= 2.8467 XYY= 33.7270 XXY= 9.6735 XXZ= -11.8394 XZZ= -3.4667 YZZ= -1.1011 YYZ= -1.4951 XYZ= 0.3296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1244.4078 YYYY= -863.9962 ZZZZ= -369.0902 XXXY= -7.0552 XXXZ= -18.1376 YYYX= 5.4637 YYYZ= 4.2332 ZZZX= -3.3198 ZZZY= 2.0907 XXYY= -371.6323 XXZZ= -237.1406 YYZZ= -182.8458 XXYZ= -1.5232 YYXZ= -7.8849 ZZXY= 1.5247 N-N= 8.350569101446D+02 E-N=-3.086785971846D+03 KE= 6.045576662938D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037872581 -0.055172273 -0.030643736 2 6 -0.032923284 -0.063442067 0.014210948 3 6 -0.041734462 0.052097073 0.019896929 4 6 0.044266247 0.021030924 -0.032470194 5 6 -0.050648435 -0.043744697 -0.002841762 6 6 -0.001595613 0.002432182 0.022430873 7 8 -0.004453672 0.016522926 -0.022262882 8 6 0.038172890 -0.028118475 0.081424605 9 6 0.016008107 0.099237340 0.019315042 10 6 -0.088872553 0.005114413 -0.007719489 11 6 -0.015974017 0.006525366 0.018274097 12 1 0.007861505 -0.003899954 0.003789472 13 1 0.005280066 -0.000997017 0.001727329 14 1 -0.003194781 0.000665885 0.000771060 15 1 0.000078755 0.001955631 0.003909242 16 1 0.032743531 0.008269691 -0.005529727 17 8 -0.000876878 -0.000026057 -0.006231466 18 8 -0.003288571 -0.006136055 -0.022043747 19 1 0.055099115 -0.011794243 -0.006820726 20 1 0.012783088 0.016954596 -0.036031520 21 1 -0.002949604 -0.010002650 -0.017417877 22 1 -0.003818850 -0.000461948 0.001161353 23 1 0.000164836 -0.007010593 0.003102176 ------------------------------------------------------------------- Cartesian Forces: Max 0.099237340 RMS 0.029525329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057307454 RMS 0.011489104 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00928 0.01151 0.01313 0.01815 0.01972 Eigenvalues --- 0.02019 0.02245 0.02320 0.02929 0.03084 Eigenvalues --- 0.03261 0.03405 0.03716 0.03783 0.03830 Eigenvalues --- 0.04154 0.04371 0.05002 0.05243 0.06121 Eigenvalues --- 0.06406 0.06563 0.06870 0.07228 0.07572 Eigenvalues --- 0.08043 0.08648 0.09128 0.09196 0.10117 Eigenvalues --- 0.11726 0.12082 0.14418 0.14840 0.15832 Eigenvalues --- 0.15986 0.16443 0.18366 0.20067 0.22417 Eigenvalues --- 0.24068 0.24963 0.25574 0.27766 0.30387 Eigenvalues --- 0.31024 0.35404 0.35601 0.35710 0.36418 Eigenvalues --- 0.36420 0.36869 0.36870 0.36968 0.36969 Eigenvalues --- 0.37970 0.39757 0.40500 0.43283 0.44161 Eigenvalues --- 0.44725 1.11234 1.112561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D58 D54 D56 D69 D86 1 0.50325 0.49077 0.48136 -0.42625 -0.07899 D85 D46 D45 D49 D48 1 -0.07798 0.07673 0.07525 0.07199 0.07052 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04453 0.04453 0.06602 0.03783 2 R2 -0.14917 -0.14917 0.00714 0.01151 3 R3 0.01462 0.01462 0.00499 0.01313 4 R4 0.00157 0.00157 0.00524 0.01815 5 R5 -0.04183 -0.04183 0.00451 0.01972 6 R6 -0.00039 -0.00039 0.00322 0.02019 7 R7 0.04462 0.04462 -0.01009 0.02245 8 R8 -0.00039 -0.00039 0.00539 0.02320 9 R9 -0.15726 -0.15726 -0.01216 0.02929 10 R10 0.00770 0.00770 -0.00499 0.03084 11 R11 0.00156 0.00156 -0.00918 0.03261 12 R12 0.00235 0.00235 -0.00218 0.03405 13 R13 0.06053 0.06053 -0.00321 0.03716 14 R14 0.00384 0.00384 0.00348 0.00928 15 R15 -0.00504 -0.00504 -0.00637 0.03830 16 R16 0.00080 0.00080 -0.00731 0.04154 17 R17 -0.00215 -0.00215 -0.01140 0.04371 18 R18 0.00267 0.00267 0.00711 0.05002 19 R19 0.00082 0.00082 -0.01049 0.05243 20 R20 0.35292 0.35292 -0.00930 0.06121 21 R21 0.00384 0.00384 -0.00249 0.06406 22 R22 0.00313 0.00313 0.00525 0.06563 23 R23 0.00320 0.00320 0.00158 0.06870 24 R24 -0.00047 -0.00047 -0.00343 0.07228 25 R25 -0.00003 -0.00003 -0.00312 0.07572 26 R26 -0.00168 -0.00168 0.00445 0.08043 27 A1 0.04555 0.04555 -0.01795 0.08648 28 A2 -0.02728 -0.02728 0.01330 0.09128 29 A3 -0.01760 -0.01760 0.01942 0.09196 30 A4 0.09937 0.09937 0.00104 0.10117 31 A5 -0.02040 -0.02040 -0.00230 0.11726 32 A6 -0.01151 -0.01151 0.01238 0.12082 33 A7 -0.01157 -0.01157 0.01629 0.14418 34 A8 -0.00092 -0.00092 0.01734 0.14840 35 A9 0.01304 0.01304 -0.00090 0.15832 36 A10 -0.01291 -0.01291 0.00117 0.15986 37 A11 0.01340 0.01340 0.00609 0.16443 38 A12 -0.00045 -0.00045 0.01064 0.18366 39 A13 0.04385 0.04385 -0.00562 0.20067 40 A14 -0.02564 -0.02564 -0.01383 0.22417 41 A15 -0.01793 -0.01793 -0.00412 0.24068 42 A16 0.04903 0.04903 0.00400 0.24963 43 A17 0.02061 0.02061 -0.00244 0.25574 44 A18 -0.01645 -0.01645 -0.00852 0.27766 45 A19 -0.00102 -0.00102 0.00223 0.30387 46 A20 0.02778 0.02778 -0.01181 0.31024 47 A21 0.09570 0.09570 -0.00001 0.35404 48 A22 -0.01011 -0.01011 -0.00106 0.35601 49 A23 -0.03124 -0.03124 0.00159 0.35710 50 A24 -0.03479 -0.03479 -0.00175 0.36418 51 A25 0.00648 0.00648 -0.00095 0.36420 52 A26 -0.00305 -0.00305 -0.00437 0.36869 53 A27 -0.00340 -0.00340 -0.00016 0.36870 54 A28 0.00850 0.00850 0.00028 0.36968 55 A29 0.00515 0.00515 0.00001 0.36969 56 A30 -0.00633 -0.00633 -0.00225 0.37970 57 A31 0.02712 0.02712 0.01224 0.39757 58 A32 0.00157 0.00157 0.01092 0.40500 59 A33 0.03984 0.03984 0.01942 0.43283 60 A34 -0.05438 -0.05438 -0.02299 0.44161 61 A35 -0.03269 -0.03269 -0.01055 0.44725 62 A36 0.03593 0.03593 -0.00127 1.11234 63 A37 0.12424 0.12424 0.00103 1.11256 64 A38 -0.00994 -0.00994 0.000001000.00000 65 A39 -0.03877 -0.03877 0.000001000.00000 66 A40 -0.02610 -0.02610 0.000001000.00000 67 A41 -0.00456 -0.00456 0.000001000.00000 68 A42 0.00570 0.00570 0.000001000.00000 69 A43 -0.00330 -0.00330 0.000001000.00000 70 A44 0.00722 0.00722 0.000001000.00000 71 A45 0.00158 0.00158 0.000001000.00000 72 A46 -0.00685 -0.00685 0.000001000.00000 73 A47 -0.00243 -0.00243 0.000001000.00000 74 A48 0.00150 0.00150 0.000001000.00000 75 A49 -0.00309 -0.00309 0.000001000.00000 76 A50 -0.00018 -0.00018 0.000001000.00000 77 A51 0.00445 0.00445 0.000001000.00000 78 A52 -0.00017 -0.00017 0.000001000.00000 79 A53 -0.11601 -0.11601 0.000001000.00000 80 D1 -0.00629 -0.00629 0.000001000.00000 81 D2 -0.00065 -0.00065 0.000001000.00000 82 D3 0.13168 0.13168 0.000001000.00000 83 D4 0.13732 0.13732 0.000001000.00000 84 D5 -0.00710 -0.00710 0.000001000.00000 85 D6 -0.00147 -0.00147 0.000001000.00000 86 D7 -0.01232 -0.01232 0.000001000.00000 87 D8 -0.01606 -0.01606 0.000001000.00000 88 D9 -0.02957 -0.02957 0.000001000.00000 89 D10 0.01326 0.01326 0.000001000.00000 90 D11 0.00953 0.00953 0.000001000.00000 91 D12 -0.00399 -0.00399 0.000001000.00000 92 D13 -0.01451 -0.01451 0.000001000.00000 93 D14 -0.01825 -0.01825 0.000001000.00000 94 D15 -0.03176 -0.03176 0.000001000.00000 95 D16 -0.19343 -0.19343 0.000001000.00000 96 D17 -0.20398 -0.20398 0.000001000.00000 97 D18 -0.19674 -0.19674 0.000001000.00000 98 D19 -0.08427 -0.08427 0.000001000.00000 99 D20 -0.09482 -0.09482 0.000001000.00000 100 D21 -0.08759 -0.08759 0.000001000.00000 101 D22 -0.06312 -0.06312 0.000001000.00000 102 D23 -0.07367 -0.07367 0.000001000.00000 103 D24 -0.06644 -0.06644 0.000001000.00000 104 D25 0.03390 0.03390 0.000001000.00000 105 D26 0.03506 0.03506 0.000001000.00000 106 D27 0.02939 0.02939 0.000001000.00000 107 D28 0.03054 0.03054 0.000001000.00000 108 D29 -0.04991 -0.04991 0.000001000.00000 109 D30 -0.12532 -0.12532 0.000001000.00000 110 D31 -0.00259 -0.00259 0.000001000.00000 111 D32 -0.05138 -0.05138 0.000001000.00000 112 D33 -0.12679 -0.12679 0.000001000.00000 113 D34 -0.00405 -0.00405 0.000001000.00000 114 D35 -0.00381 -0.00381 0.000001000.00000 115 D36 0.00102 0.00102 0.000001000.00000 116 D37 -0.01265 -0.01265 0.000001000.00000 117 D38 -0.01489 -0.01489 0.000001000.00000 118 D39 -0.01006 -0.01006 0.000001000.00000 119 D40 -0.02373 -0.02373 0.000001000.00000 120 D41 -0.00532 -0.00532 0.000001000.00000 121 D42 -0.00050 -0.00050 0.000001000.00000 122 D43 -0.01417 -0.01417 0.000001000.00000 123 D44 0.05471 0.05471 0.000001000.00000 124 D45 0.05390 0.05390 0.000001000.00000 125 D46 0.05266 0.05266 0.000001000.00000 126 D47 -0.01643 -0.01643 0.000001000.00000 127 D48 -0.01724 -0.01724 0.000001000.00000 128 D49 -0.01848 -0.01848 0.000001000.00000 129 D50 -0.06285 -0.06285 0.000001000.00000 130 D51 -0.06366 -0.06366 0.000001000.00000 131 D52 -0.06490 -0.06490 0.000001000.00000 132 D53 0.02835 0.02835 0.000001000.00000 133 D54 0.02914 0.02914 0.000001000.00000 134 D55 0.00133 0.00133 0.000001000.00000 135 D56 0.00212 0.00212 0.000001000.00000 136 D57 0.13207 0.13207 0.000001000.00000 137 D58 0.13286 0.13286 0.000001000.00000 138 D59 0.00843 0.00843 0.000001000.00000 139 D60 -0.01014 -0.01014 0.000001000.00000 140 D61 0.12897 0.12897 0.000001000.00000 141 D62 0.01658 0.01658 0.000001000.00000 142 D63 -0.00200 -0.00200 0.000001000.00000 143 D64 0.13711 0.13711 0.000001000.00000 144 D65 -0.12127 -0.12127 0.000001000.00000 145 D66 -0.13984 -0.13984 0.000001000.00000 146 D67 -0.00074 -0.00074 0.000001000.00000 147 D68 0.00007 0.00007 0.000001000.00000 148 D69 -0.00063 -0.00063 0.000001000.00000 149 D70 -0.00054 -0.00054 0.000001000.00000 150 D71 0.00202 0.00202 0.000001000.00000 151 D72 -0.04841 -0.04841 0.000001000.00000 152 D73 0.02474 0.02474 0.000001000.00000 153 D74 0.00176 0.00176 0.000001000.00000 154 D75 -0.13539 -0.13539 0.000001000.00000 155 D76 0.02354 0.02354 0.000001000.00000 156 D77 0.00057 0.00057 0.000001000.00000 157 D78 -0.13659 -0.13659 0.000001000.00000 158 D79 0.04004 0.04004 0.000001000.00000 159 D80 -0.09711 -0.09711 0.000001000.00000 160 D81 -0.21370 -0.21370 0.000001000.00000 161 D82 -0.20643 -0.20643 0.000001000.00000 162 D83 -0.22130 -0.22130 0.000001000.00000 163 D84 0.09879 0.09879 0.000001000.00000 164 D85 0.09854 0.09854 0.000001000.00000 165 D86 0.09626 0.09626 0.000001000.00000 166 D87 0.10847 0.10847 0.000001000.00000 167 D88 0.10821 0.10821 0.000001000.00000 168 D89 0.10594 0.10594 0.000001000.00000 169 D90 0.10530 0.10530 0.000001000.00000 170 D91 0.10505 0.10505 0.000001000.00000 171 D92 0.10277 0.10277 0.000001000.00000 172 D93 0.18144 0.18144 0.000001000.00000 173 D94 0.17950 0.17950 0.000001000.00000 174 D95 0.17656 0.17656 0.000001000.00000 RFO step: Lambda0=8.759051027D-02 Lambda=-3.28786989D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.03427414 RMS(Int)= 0.00294807 Iteration 2 RMS(Cart)= 0.00211402 RMS(Int)= 0.00152926 Iteration 3 RMS(Cart)= 0.00001841 RMS(Int)= 0.00152918 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00152918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66929 0.03028 0.00000 -0.01320 -0.01345 2.65584 R2 3.48188 0.01503 0.00000 0.12689 0.12837 3.61025 R3 2.87021 0.01087 0.00000 0.00471 0.00533 2.87553 R4 2.03433 -0.00334 0.00000 -0.00295 -0.00295 2.03139 R5 2.64241 -0.05731 0.00000 -0.00385 -0.00466 2.63775 R6 2.02593 0.00001 0.00000 0.00025 0.00025 2.02618 R7 2.68680 0.01661 0.00000 -0.02391 -0.02427 2.66253 R8 2.02595 0.00054 0.00000 0.00056 0.00056 2.02651 R9 3.66328 0.01185 0.00000 0.12706 0.12418 3.78746 R10 2.90939 -0.00221 0.00000 -0.00625 -0.00531 2.90408 R11 2.03430 -0.00195 0.00000 -0.00213 -0.00213 2.03217 R12 2.84154 -0.00659 0.00000 -0.00530 -0.00675 2.83479 R13 2.66024 0.01857 0.00000 -0.02354 -0.02165 2.63859 R14 2.02743 -0.00594 0.00000 -0.00586 -0.00586 2.02157 R15 2.63617 0.01240 0.00000 0.00533 0.00255 2.63872 R16 2.24442 0.00211 0.00000 -0.00007 -0.00007 2.24435 R17 2.63808 -0.00356 0.00000 -0.00316 -0.00366 2.63441 R18 2.98474 -0.02686 0.00000 -0.02744 -0.02963 2.95511 R19 2.24450 -0.00250 0.00000 -0.00101 -0.00101 2.24349 R20 3.36969 0.03480 0.00000 -0.17338 -0.17091 3.19879 R21 2.02743 -0.00605 0.00000 -0.00592 -0.00592 2.02151 R22 2.91900 -0.01164 0.00000 -0.00719 -0.00563 2.91338 R23 1.92453 0.03564 0.00000 0.01816 0.02156 1.94608 R24 2.04538 0.00315 0.00000 0.00216 0.00216 2.04754 R25 2.04711 -0.00212 0.00000 -0.00124 -0.00124 2.04587 R26 2.05024 -0.00011 0.00000 0.00101 0.00101 2.05125 A1 1.64748 0.01145 0.00000 -0.00675 -0.00746 1.64003 A2 2.08072 -0.00138 0.00000 0.01846 0.01878 2.09950 A3 2.11849 0.00172 0.00000 0.00425 0.00349 2.12198 A4 1.48833 0.02161 0.00000 -0.02831 -0.02890 1.45943 A5 1.97067 -0.01849 0.00000 -0.01393 -0.01187 1.95880 A6 1.99090 -0.00677 0.00000 0.00046 -0.00071 1.99020 A7 2.05879 0.00262 0.00000 0.00770 0.00787 2.06666 A8 2.11255 -0.00041 0.00000 0.00105 0.00089 2.11345 A9 2.10408 -0.00251 0.00000 -0.01094 -0.01097 2.09311 A10 2.09828 -0.00447 0.00000 -0.00488 -0.00545 2.09283 A11 2.09768 0.00084 0.00000 -0.00416 -0.00397 2.09370 A12 2.08656 0.00345 0.00000 0.00819 0.00832 2.09489 A13 1.61189 0.01062 0.00000 -0.00519 -0.00527 1.60662 A14 2.04796 -0.00055 0.00000 0.00953 0.00945 2.05741 A15 2.09320 -0.00276 0.00000 0.00430 0.00366 2.09686 A16 1.72536 0.00990 0.00000 -0.01056 -0.01080 1.71456 A17 1.84906 -0.00587 0.00000 -0.02241 -0.02237 1.82669 A18 2.01485 -0.00415 0.00000 0.00657 0.00661 2.02146 A19 1.99770 -0.00190 0.00000 -0.01067 -0.01218 1.98552 A20 1.81833 0.00635 0.00000 -0.00581 -0.00533 1.81300 A21 1.45160 0.00909 0.00000 -0.04144 -0.04067 1.41093 A22 1.86561 -0.00604 0.00000 0.00311 0.00398 1.86959 A23 2.08423 -0.00050 0.00000 0.01312 0.01142 2.09565 A24 2.18018 -0.00127 0.00000 0.01974 0.01863 2.19880 A25 1.88046 0.00163 0.00000 -0.00094 -0.00159 1.87887 A26 2.26466 0.00468 0.00000 0.00496 0.00528 2.26994 A27 2.13699 -0.00629 0.00000 -0.00377 -0.00346 2.13353 A28 1.98539 -0.00706 0.00000 -0.01560 -0.01491 1.97048 A29 1.80523 0.00929 0.00000 0.01163 0.01238 1.81761 A30 2.25116 -0.01396 0.00000 -0.01452 -0.01666 2.23449 A31 1.48700 -0.01403 0.00000 -0.04924 -0.04536 1.44164 A32 2.20657 0.00662 0.00000 0.00961 0.01045 2.21703 A33 1.35356 0.01363 0.00000 -0.01254 -0.01352 1.34004 A34 1.97243 -0.00321 0.00000 0.02919 0.02705 1.99948 A35 2.07559 -0.02810 0.00000 -0.02030 -0.02106 2.05452 A36 1.78522 0.00737 0.00000 -0.02136 -0.02079 1.76444 A37 1.37297 0.02794 0.00000 -0.02349 -0.02199 1.35098 A38 1.88694 0.00207 0.00000 0.00162 -0.00017 1.88676 A39 2.16436 -0.00326 0.00000 0.02816 0.02696 2.19133 A40 2.09001 -0.00329 0.00000 0.00837 0.00844 2.09845 A41 2.03201 -0.01356 0.00000 -0.02046 -0.02377 2.00824 A42 1.95150 -0.01599 0.00000 -0.02867 -0.03069 1.92081 A43 1.81268 0.01808 0.00000 0.03988 0.04203 1.85471 A44 1.76191 0.00987 0.00000 0.00276 0.00867 1.77058 A45 1.95150 -0.00101 0.00000 0.00253 0.00227 1.95377 A46 1.96031 0.00123 0.00000 0.00111 -0.00224 1.95806 A47 1.89943 0.00218 0.00000 0.00192 0.00232 1.90176 A48 1.91682 -0.00243 0.00000 -0.00243 -0.00189 1.91493 A49 1.94206 -0.00288 0.00000 -0.00488 -0.00571 1.93635 A50 1.90514 -0.00379 0.00000 -0.00537 -0.00549 1.89965 A51 1.89411 0.00770 0.00000 0.01384 0.01374 1.90785 A52 1.90583 -0.00071 0.00000 -0.00294 -0.00288 1.90294 A53 2.22438 -0.00406 0.00000 0.08324 0.07962 2.30400 D1 -0.94586 -0.01302 0.00000 -0.01523 -0.01531 -0.96116 D2 2.06285 -0.01586 0.00000 -0.03467 -0.03380 2.02905 D3 0.57323 0.01807 0.00000 -0.05057 -0.05222 0.52100 D4 -2.70126 0.01523 0.00000 -0.07001 -0.07072 -2.77197 D5 -3.04512 0.00078 0.00000 0.00540 0.00359 -3.04153 D6 -0.03642 -0.00206 0.00000 -0.01404 -0.01490 -0.05133 D7 1.01628 -0.00141 0.00000 0.01793 0.01794 1.03422 D8 3.09213 -0.00882 0.00000 -0.00732 -0.00832 3.08381 D9 -1.12612 -0.00913 0.00000 0.00037 0.00040 -1.12571 D10 -1.06073 -0.00033 0.00000 0.00023 -0.00063 -1.06136 D11 1.01512 -0.00774 0.00000 -0.02503 -0.02688 0.98824 D12 3.08006 -0.00805 0.00000 -0.01733 -0.01816 3.06190 D13 -3.05329 -0.00034 0.00000 0.01317 0.01294 -3.04034 D14 -0.97743 -0.00775 0.00000 -0.01209 -0.01331 -0.99075 D15 1.08750 -0.00806 0.00000 -0.00439 -0.00459 1.08291 D16 -0.20719 -0.01765 0.00000 0.09647 0.09697 -0.11022 D17 -2.21957 -0.00954 0.00000 0.12792 0.12272 -2.09685 D18 1.94594 -0.01369 0.00000 0.11717 0.11651 2.06245 D19 1.40547 0.00759 0.00000 0.07188 0.07039 1.47586 D20 -0.60691 0.01571 0.00000 0.10332 0.09614 -0.51076 D21 -2.72459 0.01155 0.00000 0.09258 0.08993 -2.63465 D22 -2.90530 -0.00369 0.00000 0.04386 0.04452 -2.86078 D23 1.36551 0.00443 0.00000 0.07530 0.07027 1.43578 D24 -0.75217 0.00028 0.00000 0.06456 0.06406 -0.68811 D25 -0.20765 0.00347 0.00000 -0.01364 -0.01319 -0.22084 D26 2.89456 -0.00192 0.00000 -0.03848 -0.03754 2.85702 D27 3.06616 0.00613 0.00000 0.00476 0.00416 3.07032 D28 -0.11481 0.00074 0.00000 -0.02008 -0.02019 -0.13501 D29 1.25016 -0.00166 0.00000 0.02016 0.02066 1.27082 D30 -0.51660 -0.01850 0.00000 0.03355 0.03447 -0.48213 D31 -3.11436 -0.00263 0.00000 -0.00847 -0.00815 -3.12251 D32 -1.85231 0.00375 0.00000 0.04512 0.04531 -1.80699 D33 2.66412 -0.01309 0.00000 0.05851 0.05913 2.72325 D34 0.06637 0.00279 0.00000 0.01649 0.01650 0.08287 D35 -2.98646 0.00462 0.00000 0.01161 0.01065 -2.97581 D36 -0.95538 0.00037 0.00000 0.00627 0.00604 -0.94934 D37 1.21501 0.00127 0.00000 0.01719 0.01683 1.23184 D38 -0.92455 0.00746 0.00000 0.01893 0.01792 -0.90663 D39 1.10652 0.00320 0.00000 0.01359 0.01332 1.11984 D40 -3.00627 0.00411 0.00000 0.02451 0.02410 -2.98217 D41 1.16602 0.00504 0.00000 0.01402 0.01344 1.17946 D42 -3.08609 0.00079 0.00000 0.00868 0.00883 -3.07726 D43 -0.91570 0.00169 0.00000 0.01960 0.01962 -0.89608 D44 0.80870 0.01808 0.00000 0.01690 0.01636 0.82506 D45 2.89329 0.01333 0.00000 0.01008 0.00996 2.90325 D46 -1.27759 0.00893 0.00000 0.00155 0.00139 -1.27621 D47 -0.88980 0.00065 0.00000 0.02645 0.02626 -0.86353 D48 1.19479 -0.00409 0.00000 0.01962 0.01986 1.21466 D49 -2.97609 -0.00850 0.00000 0.01110 0.01129 -2.96480 D50 -2.85253 0.00328 0.00000 0.05629 0.05619 -2.79634 D51 -0.76794 -0.00147 0.00000 0.04947 0.04979 -0.71815 D52 1.34436 -0.00587 0.00000 0.04094 0.04122 1.38558 D53 1.96911 0.00002 0.00000 -0.02390 -0.02365 1.94547 D54 -1.22233 0.00030 0.00000 -0.01841 -0.01798 -1.24031 D55 -0.03450 -0.00286 0.00000 -0.01296 -0.01307 -0.04758 D56 3.05723 -0.00258 0.00000 -0.00747 -0.00741 3.04983 D57 -2.63655 0.01004 0.00000 -0.07587 -0.07641 -2.71296 D58 0.45519 0.01031 0.00000 -0.07038 -0.07075 0.38445 D59 -0.05357 -0.00222 0.00000 -0.02001 -0.01948 -0.07305 D60 -2.07610 0.00431 0.00000 0.01944 0.02025 -2.05585 D61 1.61934 0.01305 0.00000 -0.04926 -0.04881 1.57053 D62 2.06768 -0.00407 0.00000 -0.03377 -0.03429 2.03339 D63 0.04515 0.00246 0.00000 0.00568 0.00544 0.05059 D64 -2.54260 0.01120 0.00000 -0.06302 -0.06362 -2.60622 D65 -1.65119 -0.01770 0.00000 0.03049 0.03060 -1.62059 D66 2.60947 -0.01118 0.00000 0.06995 0.07034 2.67980 D67 0.02172 -0.00243 0.00000 0.00125 0.00128 0.02300 D68 0.00783 0.00262 0.00000 0.01624 0.01652 0.02434 D69 -3.08836 0.00201 0.00000 0.01094 0.01109 -3.07727 D70 0.01888 -0.00081 0.00000 -0.01228 -0.01276 0.00612 D71 2.95342 0.01061 0.00000 0.02369 0.02317 2.97658 D72 -1.30705 -0.00986 0.00000 0.01561 0.01635 -1.29070 D73 -2.24480 0.02646 0.00000 0.03824 0.03966 -2.20514 D74 -0.04046 -0.00118 0.00000 0.00324 0.00380 -0.03665 D75 2.57502 -0.00957 0.00000 0.07601 0.07563 2.65065 D76 1.09674 0.01873 0.00000 0.00736 0.00855 1.10528 D77 -2.98211 -0.00891 0.00000 -0.02764 -0.02731 -3.00942 D78 -0.36663 -0.01731 0.00000 0.04513 0.04452 -0.32211 D79 1.38903 -0.01471 0.00000 -0.05535 -0.05179 1.33724 D80 -2.27868 -0.02311 0.00000 0.01742 0.02004 -2.25864 D81 2.44149 0.00189 0.00000 0.17701 0.18126 2.62275 D82 0.61051 -0.00926 0.00000 0.15081 0.15391 0.76441 D83 -1.56306 -0.02133 0.00000 0.14421 0.14682 -1.41623 D84 -0.44112 0.00649 0.00000 -0.07070 -0.06986 -0.51098 D85 -2.53297 0.01039 0.00000 -0.06571 -0.06570 -2.59867 D86 1.67478 0.00893 0.00000 -0.06713 -0.06704 1.60775 D87 1.67509 -0.01353 0.00000 -0.11498 -0.11355 1.56155 D88 -0.41676 -0.00963 0.00000 -0.11000 -0.10939 -0.52615 D89 -2.49219 -0.01108 0.00000 -0.11142 -0.11072 -2.60292 D90 -2.52057 -0.00691 0.00000 -0.11098 -0.11015 -2.63072 D91 1.67076 -0.00301 0.00000 -0.10599 -0.10599 1.56477 D92 -0.40467 -0.00447 0.00000 -0.10741 -0.10732 -0.51199 D93 0.08708 -0.00180 0.00000 -0.15580 -0.15824 -0.07117 D94 -2.08497 0.01640 0.00000 -0.11853 -0.12036 -2.20533 D95 2.11702 0.01131 0.00000 -0.12360 -0.12704 1.98998 Item Value Threshold Converged? Maximum Force 0.057307 0.000450 NO RMS Force 0.011489 0.000300 NO Maximum Displacement 0.202309 0.001800 NO RMS Displacement 0.034839 0.001200 NO Predicted change in Energy= 1.653777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486004 0.776510 -0.514560 2 6 0 0.106322 0.103750 0.659497 3 6 0 0.136852 -1.291744 0.664714 4 6 0 0.278853 -1.995911 -0.547359 5 6 0 2.208199 -1.476931 -0.706270 6 6 0 2.820427 -1.824238 -2.030988 7 8 0 3.083690 -0.628473 -2.702284 8 6 0 2.741603 0.498797 -1.956848 9 6 0 2.188849 -0.083769 -0.615030 10 6 0 0.268569 0.129381 -1.874493 11 6 0 -0.235596 -1.326916 -1.831673 12 1 0 0.568947 1.847754 -0.547779 13 1 0 -0.067284 0.638411 1.572532 14 1 0 0.111273 -1.824504 1.595044 15 1 0 0.285181 -3.071267 -0.549574 16 1 0 2.282481 -2.159554 0.114045 17 8 0 3.107186 -2.882955 -2.486424 18 8 0 2.987748 1.635502 -2.195107 19 1 0 2.266089 0.481448 0.289901 20 1 0 1.169343 0.019581 -2.361406 21 1 0 -0.411755 0.777677 -2.413815 22 1 0 0.146084 -1.854625 -2.696498 23 1 0 -1.320572 -1.332279 -1.864160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405409 0.000000 3 C 2.406299 1.395838 0.000000 4 C 2.780343 2.427930 1.408948 0.000000 5 C 2.842658 2.963404 2.490857 2.004238 0.000000 6 C 3.809590 4.280445 3.840824 2.947919 1.500108 7 O 3.675334 4.549994 4.523324 3.792189 2.338897 8 C 2.691662 3.734439 4.106502 3.778276 2.398326 9 C 1.910460 2.448775 2.703265 2.703508 1.396281 10 C 1.521668 2.539309 2.912820 2.505645 2.776175 11 C 2.584549 2.893034 2.524263 1.536774 2.694656 12 H 1.074963 2.170964 3.393125 3.854597 3.710229 13 H 2.163597 1.072209 2.142733 3.399029 3.852977 14 H 3.369886 2.143230 1.072381 2.155772 3.132723 15 H 3.853173 3.402143 2.159444 1.075377 2.502890 16 H 3.498993 3.186806 2.379087 2.116309 1.069770 17 O 4.914319 5.274696 4.613514 3.542075 2.440089 18 O 3.133820 4.335625 4.987480 4.820825 3.537170 19 H 1.975582 2.223477 2.796131 3.284421 2.197944 20 H 2.109676 3.203584 3.455866 2.854110 2.461350 21 H 2.100747 3.188703 3.749775 3.413705 3.855272 22 H 3.435007 3.885810 3.408030 2.157866 2.890671 23 H 3.087415 3.235283 2.919064 2.175438 3.716700 6 7 8 9 10 6 C 0.000000 7 O 1.396352 0.000000 8 C 2.325554 1.394071 0.000000 9 C 2.330893 2.335395 1.563776 0.000000 10 C 3.217622 3.030591 2.501829 2.306329 0.000000 11 C 3.102632 3.501920 3.494654 2.983885 1.541692 12 H 4.555502 4.134915 2.919862 2.521782 2.191622 13 H 5.233437 5.459641 4.512855 3.224454 3.500556 14 H 4.526326 5.360297 4.993226 3.497271 3.984984 15 H 3.190163 4.293373 4.556291 3.543075 3.464077 16 H 2.236736 3.304218 3.400915 2.202090 3.639966 17 O 1.187660 2.264915 3.442434 3.490116 4.184062 18 O 3.467669 2.322071 1.187204 2.467950 3.124921 19 H 3.318133 3.294475 2.296584 1.069737 2.966250 20 H 2.496982 2.049608 1.692725 2.024822 1.029822 21 H 4.166955 3.778704 3.198478 3.277325 1.083511 22 H 2.756072 3.183239 3.580838 3.411939 2.151040 23 H 4.173455 4.538206 4.456759 3.928758 2.159150 11 12 13 14 15 11 C 0.000000 12 H 3.517698 0.000000 13 H 3.934393 2.522502 0.000000 14 H 3.479986 4.276287 2.469482 0.000000 15 H 2.226600 4.927199 4.288272 2.486775 0.000000 16 H 3.289349 4.408257 3.934106 2.649484 2.293648 17 O 3.744883 5.707943 6.241187 5.172447 3.427910 18 O 4.392943 2.934168 4.952021 5.883111 5.671448 19 H 3.745622 2.334264 2.667285 3.415267 4.153372 20 H 2.016810 2.644227 4.169899 4.491509 3.690232 21 H 2.190714 2.364092 4.003625 4.807895 4.333068 22 H 1.082626 4.301560 4.948269 4.291789 2.471608 23 H 1.085476 3.926290 4.155142 3.776051 2.707518 16 17 18 19 20 16 H 0.000000 17 O 2.822391 0.000000 18 O 4.498004 4.529414 0.000000 19 H 2.646902 4.442369 2.833354 0.000000 20 H 3.480742 3.492217 2.438330 2.906132 0.000000 21 H 4.719779 5.078232 3.512879 3.816894 1.754231 22 H 3.543491 3.141611 4.528514 4.343989 2.161480 23 H 4.192812 4.732531 5.242030 4.560014 2.876535 21 22 23 21 H 0.000000 22 H 2.705570 0.000000 23 H 2.362199 1.765421 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371716 1.334584 0.109458 2 6 0 2.350109 0.627284 -0.610020 3 6 0 2.243697 -0.762426 -0.685822 4 6 0 1.344545 -1.445219 0.157064 5 6 0 -0.239427 -0.787999 -0.880272 6 6 0 -1.555885 -1.080268 -0.223127 7 8 0 -2.101890 0.136444 0.190744 8 6 0 -1.305855 1.230490 -0.145152 9 6 0 -0.082730 0.599442 -0.887542 10 6 0 0.668120 0.684044 1.291500 11 6 0 1.001826 -0.804946 1.511416 12 1 0 1.351754 2.409242 0.125506 13 1 0 3.080124 1.141054 -1.203949 14 1 0 2.802378 -1.302814 -1.424644 15 1 0 1.272249 -2.517302 0.114114 16 1 0 0.163930 -1.469849 -1.599155 17 8 0 -2.126116 -2.112148 -0.079606 18 8 0 -1.576124 2.383726 -0.064812 19 1 0 0.446789 1.161741 -1.627654 20 1 0 -0.346414 0.642889 1.119567 21 1 0 0.912093 1.286024 2.158733 22 1 0 0.138103 -1.297233 1.940034 23 1 0 1.835334 -0.887855 2.201814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2537906 0.9224202 0.6760652 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.8836354252 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000650 0.000975 -0.002184 Ang= -0.28 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.523121310 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025492446 -0.044818257 -0.021668673 2 6 -0.028135610 -0.047617268 0.007963257 3 6 -0.037421753 0.038542937 0.013912224 4 6 0.030177654 0.018180778 -0.024810305 5 6 -0.038432000 -0.033685836 -0.002808344 6 6 -0.001958628 0.001148977 0.020261477 7 8 -0.002631569 0.013444165 -0.017832696 8 6 0.042557657 -0.020393670 0.070871386 9 6 0.020312217 0.081525790 0.022758640 10 6 -0.072766739 -0.000463057 -0.015788482 11 6 -0.011914666 0.006032782 0.013382857 12 1 0.007715719 -0.002447271 0.004646992 13 1 0.005480703 0.000378301 0.000980547 14 1 -0.003153774 -0.000041697 0.000225318 15 1 0.000506404 0.001270056 0.003216786 16 1 0.030907066 0.006587464 -0.004913423 17 8 -0.000740657 -0.001138041 -0.005557860 18 8 -0.001870188 -0.003205833 -0.018412715 19 1 0.050241716 -0.010416307 -0.005797772 20 1 -0.009188595 0.012090186 -0.033206894 21 1 -0.001369822 -0.008678577 -0.011307212 22 1 -0.003822620 -0.000609372 0.000317206 23 1 0.000015037 -0.005686252 0.003567687 ------------------------------------------------------------------- Cartesian Forces: Max 0.081525790 RMS 0.024456457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043806889 RMS 0.010061694 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 --- -0.00342 0.00936 0.01176 0.01357 0.01818 Eigenvalues --- 0.01966 0.02018 0.02291 0.02377 0.02948 Eigenvalues --- 0.03067 0.03221 0.03316 0.03632 0.03868 Eigenvalues --- 0.04104 0.04503 0.05022 0.05277 0.06229 Eigenvalues --- 0.06542 0.06598 0.07046 0.07351 0.07594 Eigenvalues --- 0.08094 0.08565 0.08969 0.09107 0.10082 Eigenvalues --- 0.11699 0.12271 0.14360 0.14814 0.15783 Eigenvalues --- 0.15965 0.16469 0.18166 0.19990 0.22335 Eigenvalues --- 0.24070 0.24972 0.25514 0.27743 0.30388 Eigenvalues --- 0.31117 0.35404 0.35601 0.35710 0.36418 Eigenvalues --- 0.36420 0.36850 0.36870 0.36968 0.36969 Eigenvalues --- 0.38022 0.39239 0.40286 0.43164 0.44106 Eigenvalues --- 0.44674 1.11232 1.112561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 D83 D81 D82 D16 1 0.35036 -0.22947 -0.22864 -0.21621 -0.19405 D18 D17 D93 D94 D95 1 -0.19374 -0.19321 0.19280 0.18945 0.18856 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04565 0.04565 0.06162 -0.00342 2 R2 -0.15244 -0.15244 0.00117 0.00936 3 R3 0.01420 0.01420 0.00285 0.01176 4 R4 0.00142 0.00142 -0.00269 0.01357 5 R5 -0.04256 -0.04256 0.00107 0.01818 6 R6 -0.00039 -0.00039 -0.00079 0.01966 7 R7 0.04515 0.04515 0.00260 0.02018 8 R8 -0.00036 -0.00036 0.00046 0.02291 9 R9 -0.14586 -0.14586 -0.00551 0.02377 10 R10 0.00718 0.00718 -0.00563 0.02948 11 R11 0.00147 0.00147 0.00584 0.03067 12 R12 0.00234 0.00234 -0.01155 0.03221 13 R13 0.05674 0.05674 -0.00607 0.03316 14 R14 0.00356 0.00356 -0.00508 0.03632 15 R15 -0.00223 -0.00223 -0.00836 0.03868 16 R16 0.00082 0.00082 -0.00553 0.04104 17 R17 -0.00088 -0.00088 -0.01078 0.04503 18 R18 0.00980 0.00980 0.00722 0.05022 19 R19 0.00077 0.00077 -0.01310 0.05277 20 R20 0.35036 0.35036 0.01251 0.06229 21 R21 0.00356 0.00356 0.00076 0.06542 22 R22 0.00164 0.00164 0.00419 0.06598 23 R23 -0.00426 -0.00426 0.00347 0.07046 24 R24 -0.00032 -0.00032 0.00067 0.07351 25 R25 -0.00012 -0.00012 -0.00388 0.07594 26 R26 -0.00168 -0.00168 0.01279 0.08094 27 A1 0.04638 0.04638 0.02369 0.08565 28 A2 -0.02483 -0.02483 -0.01212 0.08969 29 A3 -0.01215 -0.01215 0.00663 0.09107 30 A4 0.10229 0.10229 -0.00223 0.10082 31 A5 -0.02679 -0.02679 -0.00288 0.11699 32 A6 -0.01219 -0.01219 0.00668 0.12271 33 A7 -0.01122 -0.01122 0.01648 0.14360 34 A8 -0.00129 -0.00129 0.00675 0.14814 35 A9 0.01162 0.01162 -0.00078 0.15783 36 A10 -0.01160 -0.01160 0.00042 0.15965 37 A11 0.01278 0.01278 0.00566 0.16469 38 A12 -0.00144 -0.00144 0.00802 0.18166 39 A13 0.04172 0.04172 -0.00561 0.19990 40 A14 -0.02486 -0.02486 -0.01067 0.22335 41 A15 -0.01479 -0.01479 -0.00358 0.24070 42 A16 0.05191 0.05191 0.00307 0.24972 43 A17 0.02092 0.02092 -0.00119 0.25514 44 A18 -0.01624 -0.01624 0.00794 0.27743 45 A19 0.00327 0.00327 0.00154 0.30388 46 A20 0.02753 0.02753 -0.01066 0.31117 47 A21 0.09247 0.09247 -0.00004 0.35404 48 A22 -0.01070 -0.01070 -0.00068 0.35601 49 A23 -0.02628 -0.02628 0.00077 0.35710 50 A24 -0.03117 -0.03117 -0.00104 0.36418 51 A25 0.00703 0.00703 -0.00066 0.36420 52 A26 -0.00293 -0.00293 -0.00400 0.36850 53 A27 -0.00423 -0.00423 -0.00029 0.36870 54 A28 0.00963 0.00963 0.00015 0.36968 55 A29 0.00116 0.00116 0.00001 0.36969 56 A30 0.00076 0.00076 -0.00065 0.38022 57 A31 0.01342 0.01342 0.00925 0.39239 58 A32 -0.00390 -0.00390 -0.00538 0.40286 59 A33 0.04802 0.04802 0.01780 0.43164 60 A34 -0.04102 -0.04102 -0.01540 0.44106 61 A35 -0.03117 -0.03117 -0.00828 0.44674 62 A36 0.03150 0.03150 0.00014 1.11232 63 A37 0.12364 0.12364 0.00143 1.11256 64 A38 -0.00724 -0.00724 0.000001000.00000 65 A39 -0.03318 -0.03318 0.000001000.00000 66 A40 -0.02419 -0.02419 0.000001000.00000 67 A41 0.00217 0.00217 0.000001000.00000 68 A42 0.01043 0.01043 0.000001000.00000 69 A43 -0.00887 -0.00887 0.000001000.00000 70 A44 -0.00729 -0.00729 0.000001000.00000 71 A45 0.00437 0.00437 0.000001000.00000 72 A46 0.00001 0.00001 0.000001000.00000 73 A47 -0.00419 -0.00419 0.000001000.00000 74 A48 0.00061 0.00061 0.000001000.00000 75 A49 0.00000 0.00000 0.000001000.00000 76 A50 -0.00219 -0.00219 0.000001000.00000 77 A51 0.00385 0.00385 0.000001000.00000 78 A52 0.00189 0.00189 0.000001000.00000 79 A53 -0.11284 -0.11284 0.000001000.00000 80 D1 -0.00453 -0.00453 0.000001000.00000 81 D2 -0.01025 -0.01025 0.000001000.00000 82 D3 0.14043 0.14043 0.000001000.00000 83 D4 0.13471 0.13471 0.000001000.00000 84 D5 -0.00042 -0.00042 0.000001000.00000 85 D6 -0.00614 -0.00614 0.000001000.00000 86 D7 -0.01121 -0.01121 0.000001000.00000 87 D8 -0.01367 -0.01367 0.000001000.00000 88 D9 -0.03073 -0.03073 0.000001000.00000 89 D10 0.01634 0.01634 0.000001000.00000 90 D11 0.01388 0.01388 0.000001000.00000 91 D12 -0.00318 -0.00318 0.000001000.00000 92 D13 -0.00960 -0.00960 0.000001000.00000 93 D14 -0.01206 -0.01206 0.000001000.00000 94 D15 -0.02913 -0.02913 0.000001000.00000 95 D16 -0.19405 -0.19405 0.000001000.00000 96 D17 -0.19321 -0.19321 0.000001000.00000 97 D18 -0.19374 -0.19374 0.000001000.00000 98 D19 -0.07799 -0.07799 0.000001000.00000 99 D20 -0.07714 -0.07714 0.000001000.00000 100 D21 -0.07767 -0.07767 0.000001000.00000 101 D22 -0.06352 -0.06352 0.000001000.00000 102 D23 -0.06268 -0.06268 0.000001000.00000 103 D24 -0.06320 -0.06320 0.000001000.00000 104 D25 0.02861 0.02861 0.000001000.00000 105 D26 0.02399 0.02399 0.000001000.00000 106 D27 0.03539 0.03539 0.000001000.00000 107 D28 0.03076 0.03076 0.000001000.00000 108 D29 -0.04909 -0.04909 0.000001000.00000 109 D30 -0.12762 -0.12762 0.000001000.00000 110 D31 -0.00182 -0.00182 0.000001000.00000 111 D32 -0.04499 -0.04499 0.000001000.00000 112 D33 -0.12351 -0.12351 0.000001000.00000 113 D34 0.00229 0.00229 0.000001000.00000 114 D35 -0.00297 -0.00297 0.000001000.00000 115 D36 0.00264 0.00264 0.000001000.00000 116 D37 -0.01269 -0.01269 0.000001000.00000 117 D38 -0.01437 -0.01437 0.000001000.00000 118 D39 -0.00875 -0.00875 0.000001000.00000 119 D40 -0.02408 -0.02408 0.000001000.00000 120 D41 -0.00547 -0.00547 0.000001000.00000 121 D42 0.00014 0.00014 0.000001000.00000 122 D43 -0.01519 -0.01519 0.000001000.00000 123 D44 0.06199 0.06199 0.000001000.00000 124 D45 0.05717 0.05717 0.000001000.00000 125 D46 0.05993 0.05993 0.000001000.00000 126 D47 -0.00937 -0.00937 0.000001000.00000 127 D48 -0.01418 -0.01418 0.000001000.00000 128 D49 -0.01143 -0.01143 0.000001000.00000 129 D50 -0.05787 -0.05787 0.000001000.00000 130 D51 -0.06269 -0.06269 0.000001000.00000 131 D52 -0.05993 -0.05993 0.000001000.00000 132 D53 0.02697 0.02697 0.000001000.00000 133 D54 0.02325 0.02325 0.000001000.00000 134 D55 -0.00164 -0.00164 0.000001000.00000 135 D56 -0.00535 -0.00535 0.000001000.00000 136 D57 0.13196 0.13196 0.000001000.00000 137 D58 0.12825 0.12825 0.000001000.00000 138 D59 0.00576 0.00576 0.000001000.00000 139 D60 -0.01086 -0.01086 0.000001000.00000 140 D61 0.13102 0.13102 0.000001000.00000 141 D62 0.01838 0.01838 0.000001000.00000 142 D63 0.00175 0.00175 0.000001000.00000 143 D64 0.14363 0.14363 0.000001000.00000 144 D65 -0.12314 -0.12314 0.000001000.00000 145 D66 -0.13976 -0.13976 0.000001000.00000 146 D67 0.00212 0.00212 0.000001000.00000 147 D68 0.00109 0.00109 0.000001000.00000 148 D69 0.00444 0.00444 0.000001000.00000 149 D70 0.00068 0.00068 0.000001000.00000 150 D71 -0.01163 -0.01163 0.000001000.00000 151 D72 -0.05358 -0.05358 0.000001000.00000 152 D73 0.02096 0.02096 0.000001000.00000 153 D74 -0.00149 -0.00149 0.000001000.00000 154 D75 -0.13773 -0.13773 0.000001000.00000 155 D76 0.03251 0.03251 0.000001000.00000 156 D77 0.01006 0.01006 0.000001000.00000 157 D78 -0.12619 -0.12619 0.000001000.00000 158 D79 0.02714 0.02714 0.000001000.00000 159 D80 -0.10910 -0.10910 0.000001000.00000 160 D81 -0.22864 -0.22864 0.000001000.00000 161 D82 -0.21621 -0.21621 0.000001000.00000 162 D83 -0.22947 -0.22947 0.000001000.00000 163 D84 0.09266 0.09266 0.000001000.00000 164 D85 0.09568 0.09568 0.000001000.00000 165 D86 0.09243 0.09243 0.000001000.00000 166 D87 0.10161 0.10161 0.000001000.00000 167 D88 0.10463 0.10463 0.000001000.00000 168 D89 0.10138 0.10138 0.000001000.00000 169 D90 0.09942 0.09942 0.000001000.00000 170 D91 0.10244 0.10244 0.000001000.00000 171 D92 0.09919 0.09919 0.000001000.00000 172 D93 0.19280 0.19280 0.000001000.00000 173 D94 0.18945 0.18945 0.000001000.00000 174 D95 0.18856 0.18856 0.000001000.00000 RFO step: Lambda0=5.992977293D-02 Lambda=-2.74308078D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.03160914 RMS(Int)= 0.00270524 Iteration 2 RMS(Cart)= 0.00181278 RMS(Int)= 0.00144188 Iteration 3 RMS(Cart)= 0.00001493 RMS(Int)= 0.00144182 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00144182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65584 0.01981 0.00000 -0.02020 -0.02054 2.63530 R2 3.61025 0.02193 0.00000 0.16505 0.16607 3.77631 R3 2.87553 0.01086 0.00000 0.00912 0.00977 2.88531 R4 2.03139 -0.00199 0.00000 -0.00213 -0.00213 2.02926 R5 2.63775 -0.04381 0.00000 0.00020 -0.00082 2.63693 R6 2.02618 0.00014 0.00000 0.00042 0.00042 2.02660 R7 2.66253 0.01085 0.00000 -0.02885 -0.02934 2.63318 R8 2.02651 0.00029 0.00000 0.00040 0.00040 2.02690 R9 3.78746 0.01886 0.00000 0.15844 0.15572 3.94318 R10 2.90408 -0.00050 0.00000 -0.00556 -0.00496 2.89912 R11 2.03217 -0.00127 0.00000 -0.00182 -0.00182 2.03035 R12 2.83479 -0.00656 0.00000 -0.00741 -0.00869 2.82610 R13 2.63859 0.01597 0.00000 -0.02241 -0.02005 2.61854 R14 2.02157 -0.00583 0.00000 -0.00715 -0.00715 2.01443 R15 2.63872 0.01138 0.00000 0.00459 0.00211 2.64083 R16 2.24435 0.00297 0.00000 0.00040 0.00040 2.24475 R17 2.63441 -0.00144 0.00000 -0.00274 -0.00317 2.63124 R18 2.95511 -0.02071 0.00000 -0.02908 -0.03112 2.92399 R19 2.24349 0.00024 0.00000 -0.00013 -0.00013 2.24336 R20 3.19879 0.04330 0.00000 -0.10857 -0.10571 3.09308 R21 2.02151 -0.00678 0.00000 -0.00821 -0.00821 2.01329 R22 2.91338 -0.01130 0.00000 -0.00921 -0.00802 2.90536 R23 1.94608 0.02270 0.00000 0.01636 0.01990 1.96598 R24 2.04754 0.00130 0.00000 0.00064 0.00064 2.04818 R25 2.04587 -0.00130 0.00000 -0.00072 -0.00072 2.04515 R26 2.05125 -0.00009 0.00000 0.00108 0.00108 2.05233 A1 1.64003 0.00989 0.00000 -0.00388 -0.00481 1.63522 A2 2.09950 -0.00087 0.00000 0.01529 0.01575 2.11525 A3 2.12198 0.00101 0.00000 -0.00254 -0.00331 2.11867 A4 1.45943 0.01958 0.00000 -0.01924 -0.01967 1.43976 A5 1.95880 -0.01670 0.00000 -0.01616 -0.01411 1.94469 A6 1.99020 -0.00518 0.00000 0.00414 0.00331 1.99350 A7 2.06666 0.00204 0.00000 0.00769 0.00788 2.07454 A8 2.11345 -0.00164 0.00000 -0.00184 -0.00195 2.11150 A9 2.09311 -0.00068 0.00000 -0.00724 -0.00725 2.08587 A10 2.09283 -0.00361 0.00000 -0.00568 -0.00625 2.08658 A11 2.09370 0.00125 0.00000 -0.00292 -0.00273 2.09097 A12 2.09489 0.00208 0.00000 0.00717 0.00728 2.10217 A13 1.60662 0.00833 0.00000 -0.00148 -0.00186 1.60476 A14 2.05741 -0.00025 0.00000 0.00936 0.00953 2.06694 A15 2.09686 -0.00201 0.00000 0.00208 0.00148 2.09834 A16 1.71456 0.00972 0.00000 -0.00833 -0.00847 1.70608 A17 1.82669 -0.00523 0.00000 -0.02419 -0.02393 1.80276 A18 2.02146 -0.00377 0.00000 0.00537 0.00527 2.02673 A19 1.98552 -0.00367 0.00000 -0.01912 -0.02052 1.96501 A20 1.81300 0.00551 0.00000 -0.00361 -0.00278 1.81021 A21 1.41093 0.00943 0.00000 -0.03266 -0.03234 1.37859 A22 1.86959 -0.00400 0.00000 0.00506 0.00570 1.87528 A23 2.09565 -0.00109 0.00000 0.00715 0.00550 2.10115 A24 2.19880 -0.00089 0.00000 0.01790 0.01707 2.21588 A25 1.87887 0.00096 0.00000 -0.00175 -0.00223 1.87664 A26 2.26994 0.00391 0.00000 0.00513 0.00536 2.27530 A27 2.13353 -0.00484 0.00000 -0.00303 -0.00281 2.13072 A28 1.97048 -0.00552 0.00000 -0.01603 -0.01535 1.95514 A29 1.81761 0.00709 0.00000 0.01301 0.01376 1.83138 A30 2.23449 -0.01150 0.00000 -0.02041 -0.02248 2.21201 A31 1.44164 -0.01104 0.00000 -0.03512 -0.03156 1.41009 A32 2.21703 0.00559 0.00000 0.01311 0.01378 2.23081 A33 1.34004 0.01135 0.00000 -0.01473 -0.01391 1.32614 A34 1.99948 -0.00295 0.00000 0.01932 0.01636 2.01584 A35 2.05452 -0.02500 0.00000 -0.03061 -0.03125 2.02328 A36 1.76444 0.00481 0.00000 -0.02124 -0.02113 1.74331 A37 1.35098 0.02581 0.00000 -0.01004 -0.00857 1.34241 A38 1.88676 0.00130 0.00000 -0.00073 -0.00239 1.88437 A39 2.19133 -0.00299 0.00000 0.02444 0.02343 2.21476 A40 2.09845 -0.00146 0.00000 0.00808 0.00808 2.10653 A41 2.00824 -0.01005 0.00000 -0.02162 -0.02446 1.98378 A42 1.92081 -0.01388 0.00000 -0.03810 -0.03893 1.88189 A43 1.85471 0.01352 0.00000 0.03911 0.04081 1.89552 A44 1.77058 0.00657 0.00000 0.01073 0.01549 1.78607 A45 1.95377 0.00032 0.00000 0.00422 0.00414 1.95791 A46 1.95806 0.00232 0.00000 0.00176 -0.00157 1.95649 A47 1.90176 0.00101 0.00000 0.00205 0.00256 1.90431 A48 1.91493 -0.00084 0.00000 0.00210 0.00273 1.91766 A49 1.93635 -0.00337 0.00000 -0.01149 -0.01244 1.92391 A50 1.89965 -0.00311 0.00000 -0.00205 -0.00247 1.89718 A51 1.90785 0.00705 0.00000 0.01410 0.01425 1.92210 A52 1.90294 -0.00073 0.00000 -0.00450 -0.00445 1.89849 A53 2.30400 -0.00173 0.00000 0.08190 0.07798 2.38198 D1 -0.96116 -0.01252 0.00000 -0.02623 -0.02625 -0.98741 D2 2.02905 -0.01475 0.00000 -0.03735 -0.03652 1.99253 D3 0.52100 0.01588 0.00000 -0.05049 -0.05187 0.46913 D4 -2.77197 0.01364 0.00000 -0.06161 -0.06214 -2.83411 D5 -3.04153 0.00054 0.00000 -0.00211 -0.00384 -3.04537 D6 -0.05133 -0.00169 0.00000 -0.01323 -0.01410 -0.06543 D7 1.03422 -0.00063 0.00000 0.01926 0.01932 1.05354 D8 3.08381 -0.00804 0.00000 -0.01149 -0.01183 3.07198 D9 -1.12571 -0.00764 0.00000 -0.00106 -0.00091 -1.12663 D10 -1.06136 0.00082 0.00000 0.00382 0.00307 -1.05828 D11 0.98824 -0.00659 0.00000 -0.02693 -0.02808 0.96016 D12 3.06190 -0.00619 0.00000 -0.01650 -0.01716 3.04474 D13 -3.04034 -0.00043 0.00000 0.00787 0.00761 -3.03273 D14 -0.99075 -0.00784 0.00000 -0.02287 -0.02354 -1.01429 D15 1.08291 -0.00744 0.00000 -0.01245 -0.01262 1.07029 D16 -0.11022 -0.01657 0.00000 0.08115 0.08165 -0.02857 D17 -2.09685 -0.00942 0.00000 0.10634 0.10132 -1.99552 D18 2.06245 -0.01257 0.00000 0.10203 0.10146 2.16392 D19 1.47586 0.00642 0.00000 0.06386 0.06248 1.53834 D20 -0.51076 0.01357 0.00000 0.08905 0.08215 -0.42861 D21 -2.63465 0.01042 0.00000 0.08475 0.08229 -2.55236 D22 -2.86078 -0.00366 0.00000 0.03800 0.03862 -2.82216 D23 1.43578 0.00349 0.00000 0.06319 0.05829 1.49407 D24 -0.68811 0.00034 0.00000 0.05889 0.05843 -0.62968 D25 -0.22084 0.00355 0.00000 -0.00285 -0.00249 -0.22333 D26 2.85702 -0.00137 0.00000 -0.02849 -0.02772 2.82930 D27 3.07032 0.00585 0.00000 0.00767 0.00717 3.07750 D28 -0.13501 0.00092 0.00000 -0.01796 -0.01805 -0.15306 D29 1.27082 -0.00125 0.00000 0.01449 0.01486 1.28568 D30 -0.48213 -0.01682 0.00000 0.02353 0.02431 -0.45782 D31 -3.12251 -0.00268 0.00000 -0.01447 -0.01415 -3.13665 D32 -1.80699 0.00372 0.00000 0.04052 0.04063 -1.76636 D33 2.72325 -0.01186 0.00000 0.04956 0.05007 2.77333 D34 0.08287 0.00228 0.00000 0.01156 0.01162 0.09449 D35 -2.97581 0.00374 0.00000 0.01277 0.01185 -2.96396 D36 -0.94934 0.00051 0.00000 0.00723 0.00708 -0.94225 D37 1.23184 0.00124 0.00000 0.01960 0.01915 1.25099 D38 -0.90663 0.00618 0.00000 0.02102 0.02021 -0.88642 D39 1.11984 0.00295 0.00000 0.01549 0.01544 1.13528 D40 -2.98217 0.00368 0.00000 0.02785 0.02751 -2.95466 D41 1.17946 0.00417 0.00000 0.01603 0.01556 1.19502 D42 -3.07726 0.00094 0.00000 0.01050 0.01080 -3.06646 D43 -0.89608 0.00168 0.00000 0.02286 0.02286 -0.87322 D44 0.82506 0.01558 0.00000 0.01354 0.01331 0.83837 D45 2.90325 0.01192 0.00000 0.01353 0.01348 2.91672 D46 -1.27621 0.00829 0.00000 0.00191 0.00181 -1.27440 D47 -0.86353 0.00071 0.00000 0.01787 0.01822 -0.84531 D48 1.21466 -0.00296 0.00000 0.01785 0.01839 1.23304 D49 -2.96480 -0.00658 0.00000 0.00624 0.00672 -2.95808 D50 -2.79634 0.00250 0.00000 0.04891 0.04906 -2.74728 D51 -0.71815 -0.00117 0.00000 0.04889 0.04922 -0.66893 D52 1.38558 -0.00479 0.00000 0.03727 0.03756 1.42314 D53 1.94547 -0.00057 0.00000 -0.02292 -0.02206 1.92341 D54 -1.24031 -0.00014 0.00000 -0.01359 -0.01299 -1.25330 D55 -0.04758 -0.00282 0.00000 -0.01143 -0.01127 -0.05885 D56 3.04983 -0.00238 0.00000 -0.00210 -0.00220 3.04763 D57 -2.71296 0.00847 0.00000 -0.07186 -0.07194 -2.78490 D58 0.38445 0.00890 0.00000 -0.06254 -0.06287 0.32158 D59 -0.07305 -0.00128 0.00000 -0.01811 -0.01762 -0.09067 D60 -2.05585 0.00634 0.00000 0.02740 0.02795 -2.02790 D61 1.57053 0.01319 0.00000 -0.04070 -0.04024 1.53030 D62 2.03339 -0.00459 0.00000 -0.03949 -0.03988 1.99351 D63 0.05059 0.00302 0.00000 0.00602 0.00569 0.05628 D64 -2.60622 0.00987 0.00000 -0.06208 -0.06249 -2.66871 D65 -1.62059 -0.01689 0.00000 0.02143 0.02157 -1.59902 D66 2.67980 -0.00928 0.00000 0.06694 0.06714 2.74694 D67 0.02300 -0.00243 0.00000 -0.00117 -0.00105 0.02195 D68 0.02434 0.00181 0.00000 0.01276 0.01269 0.03703 D69 -3.07727 0.00116 0.00000 0.00407 0.00428 -3.07298 D70 0.00612 0.00022 0.00000 -0.00893 -0.00912 -0.00300 D71 2.97658 0.00835 0.00000 0.02772 0.02677 3.00335 D72 -1.29070 -0.00697 0.00000 0.01971 0.01865 -1.27205 D73 -2.20514 0.02351 0.00000 0.04800 0.04898 -2.15616 D74 -0.03665 -0.00205 0.00000 0.00129 0.00170 -0.03495 D75 2.65065 -0.00903 0.00000 0.07066 0.07015 2.72080 D76 1.10528 0.01774 0.00000 0.01626 0.01735 1.12264 D77 -3.00942 -0.00782 0.00000 -0.03045 -0.02992 -3.03934 D78 -0.32211 -0.01480 0.00000 0.03892 0.03852 -0.28359 D79 1.33724 -0.01248 0.00000 -0.04458 -0.04095 1.29630 D80 -2.25864 -0.01946 0.00000 0.02480 0.02750 -2.23114 D81 2.62275 0.00086 0.00000 0.17761 0.18141 2.80416 D82 0.76441 -0.00737 0.00000 0.15101 0.15429 0.91871 D83 -1.41623 -0.01788 0.00000 0.14175 0.14410 -1.27213 D84 -0.51098 0.00658 0.00000 -0.05464 -0.05395 -0.56493 D85 -2.59867 0.00883 0.00000 -0.05717 -0.05731 -2.65598 D86 1.60775 0.00743 0.00000 -0.05876 -0.05880 1.54894 D87 1.56155 -0.01084 0.00000 -0.10423 -0.10241 1.45914 D88 -0.52615 -0.00859 0.00000 -0.10677 -0.10576 -0.63192 D89 -2.60292 -0.00999 0.00000 -0.10835 -0.10726 -2.71018 D90 -2.63072 -0.00416 0.00000 -0.09398 -0.09315 -2.72386 D91 1.56477 -0.00191 0.00000 -0.09651 -0.09650 1.46827 D92 -0.51199 -0.00331 0.00000 -0.09810 -0.09800 -0.60999 D93 -0.07117 0.00013 0.00000 -0.15092 -0.15295 -0.22411 D94 -2.20533 0.01468 0.00000 -0.11386 -0.11531 -2.32065 D95 1.98998 0.00940 0.00000 -0.12591 -0.12862 1.86136 Item Value Threshold Converged? Maximum Force 0.043807 0.000450 NO RMS Force 0.010062 0.000300 NO Maximum Displacement 0.168085 0.001800 NO RMS Displacement 0.032286 0.001200 NO Predicted change in Energy= 2.189176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441927 0.771786 -0.511534 2 6 0 0.081480 0.099006 0.655597 3 6 0 0.116091 -1.295923 0.667010 4 6 0 0.242900 -1.990101 -0.534514 5 6 0 2.255295 -1.466101 -0.707033 6 6 0 2.825555 -1.809732 -2.046160 7 8 0 3.063404 -0.610235 -2.722585 8 6 0 2.749869 0.499907 -1.942815 9 6 0 2.245266 -0.084462 -0.601902 10 6 0 0.283846 0.117919 -1.882192 11 6 0 -0.256386 -1.320199 -1.821196 12 1 0 0.514405 1.842793 -0.540095 13 1 0 -0.075476 0.631076 1.573408 14 1 0 0.127700 -1.821274 1.602063 15 1 0 0.266128 -3.064257 -0.538729 16 1 0 2.295879 -2.169485 0.092928 17 8 0 3.095693 -2.865223 -2.519445 18 8 0 2.971322 1.636579 -2.204018 19 1 0 2.295265 0.489188 0.294469 20 1 0 1.234779 -0.018646 -2.281450 21 1 0 -0.330602 0.759852 -2.502762 22 1 0 0.106327 -1.863996 -2.683739 23 1 0 -1.342172 -1.312825 -1.843838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394543 0.000000 3 C 2.402198 1.395405 0.000000 4 C 2.769144 2.409728 1.393421 0.000000 5 C 2.886982 3.005294 2.548166 2.086642 0.000000 6 C 3.834188 4.297990 3.868654 2.997952 1.495507 7 O 3.697414 4.561470 4.543806 3.827131 2.334095 8 C 2.729300 3.746033 4.119827 3.803728 2.374226 9 C 1.998339 2.509369 2.758833 2.765044 1.385669 10 C 1.526838 2.545914 2.919849 2.502331 2.788679 11 C 2.565006 2.874508 2.516048 1.534147 2.751580 12 H 1.073836 2.158216 3.386339 3.842502 3.742638 13 H 2.152786 1.072433 2.138126 3.378649 3.876991 14 H 3.360058 2.141356 1.072591 2.146330 3.159863 15 H 3.840165 3.386257 2.145535 1.074415 2.557189 16 H 3.528964 3.219660 2.417468 2.154202 1.065989 17 O 4.929707 5.287062 4.636186 3.583883 2.438985 18 O 3.163892 4.346575 4.999471 4.835736 3.518563 19 H 2.040677 2.276730 2.841515 3.323596 2.197216 20 H 2.094278 3.157560 3.402399 2.814649 2.369677 21 H 2.135868 3.252961 3.804366 3.430036 3.855694 22 H 3.431974 3.873649 3.398576 2.157249 2.946821 23 H 3.050188 3.204251 2.903649 2.164598 3.775923 6 7 8 9 10 6 C 0.000000 7 O 1.397468 0.000000 8 C 2.313189 1.392395 0.000000 9 C 2.323612 2.333042 1.547307 0.000000 10 C 3.194215 2.993728 2.496169 2.351014 0.000000 11 C 3.128676 3.512486 3.516411 3.044994 1.537451 12 H 4.577181 4.156682 2.961125 2.591141 2.197628 13 H 5.241641 5.463422 4.512605 3.260339 3.511924 14 H 4.537409 5.365403 4.982951 3.515403 3.990599 15 H 3.224414 4.314649 4.565489 3.577730 3.454192 16 H 2.232863 3.308696 3.387626 2.198334 3.630646 17 O 1.187870 2.264350 3.431647 3.483221 4.148700 18 O 3.453003 2.307719 1.187136 2.460877 3.103615 19 H 3.323370 3.301724 2.283028 1.065390 2.986887 20 H 2.407056 1.971915 1.636786 1.961198 1.040351 21 H 4.095433 3.666706 3.141721 3.310775 1.083850 22 H 2.793502 3.212122 3.622888 3.475032 2.145222 23 H 4.202118 4.546969 4.476672 3.990112 2.166203 11 12 13 14 15 11 C 0.000000 12 H 3.498550 0.000000 13 H 3.919636 2.506614 0.000000 14 H 3.480991 4.261896 2.460918 0.000000 15 H 2.226989 4.913326 4.270047 2.479347 0.000000 16 H 3.301396 4.435396 3.957055 2.664533 2.306403 17 O 3.756472 5.722437 6.247549 5.185136 3.459665 18 O 4.393995 2.974492 4.956104 5.876154 5.673546 19 H 3.776353 2.387510 2.697449 3.427299 4.175954 20 H 2.032104 2.648813 4.122965 4.422303 3.640207 21 H 2.190126 2.395591 4.086176 4.870506 4.340197 22 H 1.082246 4.301397 4.937787 4.286068 2.463175 23 H 1.086047 3.886457 4.130478 3.780645 2.712462 16 17 18 19 20 16 H 0.000000 17 O 2.819264 0.000000 18 O 4.496477 4.514553 0.000000 19 H 2.666301 4.450941 2.831253 0.000000 20 H 3.374865 3.409200 2.400281 2.831587 0.000000 21 H 4.713493 4.988080 3.429373 3.846158 1.762230 22 H 3.549274 3.156858 4.548885 4.381626 2.200126 23 H 4.209554 4.749845 5.237838 4.588089 2.916690 21 22 23 21 H 0.000000 22 H 2.666127 0.000000 23 H 2.398634 1.762774 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391451 1.338416 0.135412 2 6 0 2.358270 0.646887 -0.593833 3 6 0 2.267938 -0.742669 -0.683985 4 6 0 1.395346 -1.430644 0.156788 5 6 0 -0.269312 -0.775424 -0.917305 6 6 0 -1.558072 -1.084756 -0.224520 7 8 0 -2.100532 0.125748 0.215180 8 6 0 -1.318962 1.215150 -0.160470 9 6 0 -0.127441 0.602853 -0.934763 10 6 0 0.641412 0.671332 1.285922 11 6 0 1.032127 -0.799129 1.506924 12 1 0 1.370631 2.411778 0.159576 13 1 0 3.072240 1.170246 -1.199189 14 1 0 2.806603 -1.263233 -1.451647 15 1 0 1.320498 -2.500928 0.099728 16 1 0 0.154629 -1.472133 -1.603747 17 8 0 -2.114507 -2.121551 -0.061825 18 8 0 -1.596683 2.363158 -0.041135 19 1 0 0.412445 1.181302 -1.648187 20 1 0 -0.359619 0.596638 1.012634 21 1 0 0.776544 1.269378 2.179685 22 1 0 0.189446 -1.320431 1.942112 23 1 0 1.873802 -0.863545 2.190249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567678 0.9110058 0.6733108 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.3601365034 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001988 -0.001281 -0.004261 Ang= -0.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.521194115 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007856564 -0.031499047 -0.011020933 2 6 -0.021306237 -0.026312063 -0.000297883 3 6 -0.030058751 0.019994338 0.005087766 4 6 0.010658985 0.013576259 -0.013321306 5 6 -0.020201621 -0.016307163 -0.001513936 6 6 -0.002838724 0.000214273 0.016177202 7 8 -0.000263566 0.009635256 -0.013068443 8 6 0.044278108 -0.011721838 0.056959857 9 6 0.027248093 0.051981786 0.022044222 10 6 -0.051822088 -0.005312342 -0.015515837 11 6 -0.006277835 0.004653542 0.008763628 12 1 0.007336383 -0.001114187 0.004752178 13 1 0.005254175 0.001292886 0.000431429 14 1 -0.002467484 -0.000554762 -0.000115166 15 1 0.001419127 0.000608743 0.002404533 16 1 0.025739159 0.004558764 -0.003912648 17 8 -0.000400396 -0.001873011 -0.004458976 18 8 -0.000783544 -0.000894132 -0.013737789 19 1 0.040662385 -0.007785076 -0.004430437 20 1 -0.029918268 0.008092793 -0.033165373 21 1 -0.000783221 -0.006335687 -0.005433464 22 1 -0.003413807 -0.000806248 -0.000166749 23 1 0.000082564 -0.004093083 0.003538126 ------------------------------------------------------------------- Cartesian Forces: Max 0.056959857 RMS 0.018114552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049330912 RMS 0.008387118 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 --- -0.00807 0.00932 0.01139 0.01334 0.01793 Eigenvalues --- 0.01945 0.02014 0.02285 0.02350 0.02901 Eigenvalues --- 0.03035 0.03205 0.03297 0.03561 0.03857 Eigenvalues --- 0.04042 0.04627 0.05005 0.05264 0.06275 Eigenvalues --- 0.06593 0.06738 0.07197 0.07436 0.07621 Eigenvalues --- 0.08035 0.08395 0.09052 0.09289 0.10047 Eigenvalues --- 0.11917 0.12462 0.14370 0.14937 0.15754 Eigenvalues --- 0.15933 0.16581 0.17928 0.19937 0.22210 Eigenvalues --- 0.24088 0.24983 0.25489 0.27741 0.30417 Eigenvalues --- 0.31386 0.35404 0.35601 0.35710 0.36418 Eigenvalues --- 0.36420 0.36850 0.36870 0.36968 0.36969 Eigenvalues --- 0.38089 0.38790 0.40198 0.43241 0.44167 Eigenvalues --- 0.44623 1.11232 1.112561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 D83 D81 D82 D16 1 0.35845 -0.23436 -0.23369 -0.22141 -0.19765 D94 D93 D95 D18 D17 1 0.19680 0.19636 0.19552 -0.19054 -0.18165 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04738 0.04738 0.05579 -0.00807 2 R2 -0.14207 -0.14207 0.00022 0.00932 3 R3 0.01518 0.01518 0.00305 0.01139 4 R4 0.00107 0.00107 -0.00218 0.01334 5 R5 -0.04625 -0.04625 -0.00078 0.01793 6 R6 -0.00035 -0.00035 0.00070 0.01945 7 R7 0.04475 0.04475 0.00225 0.02014 8 R8 -0.00031 -0.00031 0.00097 0.02285 9 R9 -0.12227 -0.12227 -0.00254 0.02350 10 R10 0.00695 0.00695 0.00247 0.02901 11 R11 0.00123 0.00123 0.00280 0.03035 12 R12 0.00148 0.00148 0.00460 0.03205 13 R13 0.05360 0.05360 -0.00987 0.03297 14 R14 0.00252 0.00252 -0.00653 0.03561 15 R15 0.00083 0.00083 -0.00958 0.03857 16 R16 0.00097 0.00097 -0.00547 0.04042 17 R17 -0.00030 -0.00030 -0.00743 0.04627 18 R18 0.01334 0.01334 0.00821 0.05005 19 R19 0.00078 0.00078 -0.01350 0.05264 20 R20 0.35845 0.35845 0.01549 0.06275 21 R21 0.00235 0.00235 0.00146 0.06593 22 R22 -0.00072 -0.00072 -0.00138 0.06738 23 R23 -0.01043 -0.01043 0.00472 0.07197 24 R24 -0.00012 -0.00012 0.00616 0.07436 25 R25 -0.00032 -0.00032 -0.00354 0.07621 26 R26 -0.00165 -0.00165 0.01848 0.08035 27 A1 0.05058 0.05058 0.01516 0.08395 28 A2 -0.02210 -0.02210 0.00249 0.09052 29 A3 -0.00851 -0.00851 -0.01026 0.09289 30 A4 0.10956 0.10956 -0.00258 0.10047 31 A5 -0.03744 -0.03744 -0.00267 0.11917 32 A6 -0.01371 -0.01371 0.00185 0.12462 33 A7 -0.01071 -0.01071 0.01157 0.14370 34 A8 -0.00207 -0.00207 0.00536 0.14937 35 A9 0.01002 0.01002 -0.00117 0.15754 36 A10 -0.01221 -0.01221 0.00023 0.15933 37 A11 0.01261 0.01261 0.00494 0.16581 38 A12 -0.00152 -0.00152 0.00481 0.17928 39 A13 0.04313 0.04313 -0.00385 0.19937 40 A14 -0.02502 -0.02502 -0.00729 0.22210 41 A15 -0.01258 -0.01258 -0.00274 0.24088 42 A16 0.05693 0.05693 0.00212 0.24983 43 A17 0.01916 0.01916 -0.00043 0.25489 44 A18 -0.01613 -0.01613 0.00601 0.27741 45 A19 0.00437 0.00437 -0.00051 0.30417 46 A20 0.02832 0.02832 0.00668 0.31386 47 A21 0.09259 0.09259 -0.00007 0.35404 48 A22 -0.01077 -0.01077 -0.00033 0.35601 49 A23 -0.02217 -0.02217 0.00002 0.35710 50 A24 -0.02802 -0.02802 -0.00040 0.36418 51 A25 0.00767 0.00767 -0.00036 0.36420 52 A26 -0.00219 -0.00219 -0.00358 0.36850 53 A27 -0.00566 -0.00566 -0.00013 0.36870 54 A28 0.00870 0.00870 0.00007 0.36968 55 A29 -0.00008 -0.00008 0.00007 0.36969 56 A30 0.00512 0.00512 -0.00048 0.38089 57 A31 -0.00504 -0.00504 0.00431 0.38790 58 A32 -0.00765 -0.00765 -0.00464 0.40198 59 A33 0.05474 0.05474 0.01012 0.43241 60 A34 -0.02655 -0.02655 -0.00844 0.44167 61 A35 -0.03597 -0.03597 -0.00566 0.44623 62 A36 0.02620 0.02620 0.00104 1.11232 63 A37 0.13043 0.13043 0.00157 1.11256 64 A38 -0.00599 -0.00599 0.000001000.00000 65 A39 -0.02578 -0.02578 0.000001000.00000 66 A40 -0.02318 -0.02318 0.000001000.00000 67 A41 0.00499 0.00499 0.000001000.00000 68 A42 0.00812 0.00812 0.000001000.00000 69 A43 -0.00861 -0.00861 0.000001000.00000 70 A44 -0.01944 -0.01944 0.000001000.00000 71 A45 0.00777 0.00777 0.000001000.00000 72 A46 0.00754 0.00754 0.000001000.00000 73 A47 -0.00616 -0.00616 0.000001000.00000 74 A48 -0.00010 -0.00010 0.000001000.00000 75 A49 0.00162 0.00162 0.000001000.00000 76 A50 -0.00404 -0.00404 0.000001000.00000 77 A51 0.00540 0.00540 0.000001000.00000 78 A52 0.00325 0.00325 0.000001000.00000 79 A53 -0.10741 -0.10741 0.000001000.00000 80 D1 -0.00676 -0.00676 0.000001000.00000 81 D2 -0.02541 -0.02541 0.000001000.00000 82 D3 0.15187 0.15187 0.000001000.00000 83 D4 0.13323 0.13323 0.000001000.00000 84 D5 0.00625 0.00625 0.000001000.00000 85 D6 -0.01239 -0.01239 0.000001000.00000 86 D7 -0.00848 -0.00848 0.000001000.00000 87 D8 -0.01464 -0.01464 0.000001000.00000 88 D9 -0.03392 -0.03392 0.000001000.00000 89 D10 0.02006 0.02006 0.000001000.00000 90 D11 0.01390 0.01390 0.000001000.00000 91 D12 -0.00538 -0.00538 0.000001000.00000 92 D13 -0.00487 -0.00487 0.000001000.00000 93 D14 -0.01104 -0.01104 0.000001000.00000 94 D15 -0.03032 -0.03032 0.000001000.00000 95 D16 -0.19765 -0.19765 0.000001000.00000 96 D17 -0.18165 -0.18165 0.000001000.00000 97 D18 -0.19054 -0.19054 0.000001000.00000 98 D19 -0.06877 -0.06877 0.000001000.00000 99 D20 -0.05277 -0.05277 0.000001000.00000 100 D21 -0.06165 -0.06165 0.000001000.00000 101 D22 -0.06298 -0.06298 0.000001000.00000 102 D23 -0.04697 -0.04697 0.000001000.00000 103 D24 -0.05586 -0.05586 0.000001000.00000 104 D25 0.02555 0.02555 0.000001000.00000 105 D26 0.01125 0.01125 0.000001000.00000 106 D27 0.04502 0.04502 0.000001000.00000 107 D28 0.03071 0.03071 0.000001000.00000 108 D29 -0.05029 -0.05029 0.000001000.00000 109 D30 -0.13617 -0.13617 0.000001000.00000 110 D31 -0.00372 -0.00372 0.000001000.00000 111 D32 -0.03661 -0.03661 0.000001000.00000 112 D33 -0.12249 -0.12249 0.000001000.00000 113 D34 0.00995 0.00995 0.000001000.00000 114 D35 -0.00051 -0.00051 0.000001000.00000 115 D36 0.00527 0.00527 0.000001000.00000 116 D37 -0.01056 -0.01056 0.000001000.00000 117 D38 -0.01188 -0.01188 0.000001000.00000 118 D39 -0.00610 -0.00610 0.000001000.00000 119 D40 -0.02193 -0.02193 0.000001000.00000 120 D41 -0.00381 -0.00381 0.000001000.00000 121 D42 0.00196 0.00196 0.000001000.00000 122 D43 -0.01387 -0.01387 0.000001000.00000 123 D44 0.07524 0.07524 0.000001000.00000 124 D45 0.06651 0.06651 0.000001000.00000 125 D46 0.07148 0.07148 0.000001000.00000 126 D47 -0.00147 -0.00147 0.000001000.00000 127 D48 -0.01020 -0.01020 0.000001000.00000 128 D49 -0.00523 -0.00523 0.000001000.00000 129 D50 -0.05079 -0.05079 0.000001000.00000 130 D51 -0.05951 -0.05951 0.000001000.00000 131 D52 -0.05454 -0.05454 0.000001000.00000 132 D53 0.02320 0.02320 0.000001000.00000 133 D54 0.01719 0.01719 0.000001000.00000 134 D55 -0.00681 -0.00681 0.000001000.00000 135 D56 -0.01282 -0.01282 0.000001000.00000 136 D57 0.13061 0.13061 0.000001000.00000 137 D58 0.12460 0.12460 0.000001000.00000 138 D59 0.00169 0.00169 0.000001000.00000 139 D60 -0.00755 -0.00755 0.000001000.00000 140 D61 0.13711 0.13711 0.000001000.00000 141 D62 0.01588 0.01588 0.000001000.00000 142 D63 0.00664 0.00664 0.000001000.00000 143 D64 0.15130 0.15130 0.000001000.00000 144 D65 -0.13100 -0.13100 0.000001000.00000 145 D66 -0.14025 -0.14025 0.000001000.00000 146 D67 0.00441 0.00441 0.000001000.00000 147 D68 0.00454 0.00454 0.000001000.00000 148 D69 0.00989 0.00989 0.000001000.00000 149 D70 0.00027 0.00027 0.000001000.00000 150 D71 -0.02005 -0.02005 0.000001000.00000 151 D72 -0.05640 -0.05640 0.000001000.00000 152 D73 0.02567 0.02567 0.000001000.00000 153 D74 -0.00448 -0.00448 0.000001000.00000 154 D75 -0.13955 -0.13955 0.000001000.00000 155 D76 0.04494 0.04494 0.000001000.00000 156 D77 0.01480 0.01480 0.000001000.00000 157 D78 -0.12027 -0.12027 0.000001000.00000 158 D79 0.00844 0.00844 0.000001000.00000 159 D80 -0.12663 -0.12663 0.000001000.00000 160 D81 -0.23369 -0.23369 0.000001000.00000 161 D82 -0.22141 -0.22141 0.000001000.00000 162 D83 -0.23436 -0.23436 0.000001000.00000 163 D84 0.08608 0.08608 0.000001000.00000 164 D85 0.09223 0.09223 0.000001000.00000 165 D86 0.08754 0.08754 0.000001000.00000 166 D87 0.08643 0.08643 0.000001000.00000 167 D88 0.09258 0.09258 0.000001000.00000 168 D89 0.08788 0.08788 0.000001000.00000 169 D90 0.08754 0.08754 0.000001000.00000 170 D91 0.09368 0.09368 0.000001000.00000 171 D92 0.08899 0.08899 0.000001000.00000 172 D93 0.19636 0.19636 0.000001000.00000 173 D94 0.19680 0.19680 0.000001000.00000 174 D95 0.19552 0.19552 0.000001000.00000 RFO step: Lambda0=5.190746463D-02 Lambda=-2.25559033D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.02779347 RMS(Int)= 0.00225316 Iteration 2 RMS(Cart)= 0.00139836 RMS(Int)= 0.00117309 Iteration 3 RMS(Cart)= 0.00001038 RMS(Int)= 0.00117305 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00117305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63530 0.00700 0.00000 -0.03094 -0.03116 2.60414 R2 3.77631 0.02968 0.00000 0.18337 0.18369 3.96000 R3 2.88531 0.00910 0.00000 0.00567 0.00641 2.89172 R4 2.02926 -0.00074 0.00000 -0.00087 -0.00087 2.02839 R5 2.63693 -0.02612 0.00000 0.01602 0.01532 2.65226 R6 2.02660 0.00024 0.00000 0.00051 0.00051 2.02711 R7 2.63318 0.00224 0.00000 -0.03475 -0.03507 2.59811 R8 2.02690 0.00014 0.00000 0.00028 0.00028 2.02718 R9 3.94318 0.02628 0.00000 0.17208 0.16983 4.11301 R10 2.89912 0.00051 0.00000 -0.00453 -0.00426 2.89486 R11 2.03035 -0.00059 0.00000 -0.00108 -0.00108 2.02927 R12 2.82610 -0.00540 0.00000 -0.00600 -0.00678 2.81932 R13 2.61854 0.00832 0.00000 -0.02912 -0.02734 2.59119 R14 2.01443 -0.00496 0.00000 -0.00585 -0.00585 2.00858 R15 2.64083 0.00911 0.00000 0.00229 0.00061 2.64144 R16 2.24475 0.00335 0.00000 0.00046 0.00046 2.24521 R17 2.63124 -0.00005 0.00000 -0.00136 -0.00172 2.62953 R18 2.92399 -0.01378 0.00000 -0.02261 -0.02450 2.89948 R19 2.24336 0.00202 0.00000 0.00038 0.00038 2.24374 R20 3.09308 0.04933 0.00000 -0.06972 -0.06704 3.02604 R21 2.01329 -0.00601 0.00000 -0.00673 -0.00673 2.00657 R22 2.90536 -0.00941 0.00000 -0.00664 -0.00581 2.89955 R23 1.96598 0.01132 0.00000 0.01086 0.01401 1.97999 R24 2.04818 -0.00020 0.00000 -0.00076 -0.00076 2.04742 R25 2.04515 -0.00061 0.00000 -0.00004 -0.00004 2.04511 R26 2.05233 -0.00018 0.00000 0.00091 0.00091 2.05324 A1 1.63522 0.00754 0.00000 -0.01219 -0.01295 1.62227 A2 2.11525 -0.00051 0.00000 0.01246 0.01223 2.12748 A3 2.11867 0.00039 0.00000 -0.00445 -0.00510 2.11357 A4 1.43976 0.01609 0.00000 -0.02521 -0.02527 1.41449 A5 1.94469 -0.01373 0.00000 -0.00695 -0.00539 1.93930 A6 1.99350 -0.00339 0.00000 0.00883 0.00832 2.00182 A7 2.07454 0.00154 0.00000 0.00809 0.00814 2.08268 A8 2.11150 -0.00240 0.00000 -0.00361 -0.00364 2.10785 A9 2.08587 0.00060 0.00000 -0.00464 -0.00456 2.08131 A10 2.08658 -0.00257 0.00000 -0.00171 -0.00226 2.08432 A11 2.09097 0.00136 0.00000 -0.00369 -0.00346 2.08751 A12 2.10217 0.00086 0.00000 0.00387 0.00405 2.10622 A13 1.60476 0.00547 0.00000 -0.00908 -0.00947 1.59529 A14 2.06694 -0.00022 0.00000 0.00931 0.00918 2.07612 A15 2.09834 -0.00122 0.00000 0.00324 0.00261 2.10095 A16 1.70608 0.00833 0.00000 -0.01269 -0.01262 1.69346 A17 1.80276 -0.00412 0.00000 -0.02305 -0.02277 1.77999 A18 2.02673 -0.00279 0.00000 0.00773 0.00741 2.03414 A19 1.96501 -0.00513 0.00000 -0.02026 -0.02112 1.94388 A20 1.81021 0.00475 0.00000 -0.00585 -0.00513 1.80509 A21 1.37859 0.00847 0.00000 -0.03538 -0.03525 1.34334 A22 1.87528 -0.00192 0.00000 0.00709 0.00733 1.88261 A23 2.10115 -0.00144 0.00000 0.00510 0.00345 2.10460 A24 2.21588 -0.00064 0.00000 0.01695 0.01602 2.23189 A25 1.87664 0.00061 0.00000 -0.00287 -0.00309 1.87355 A26 2.27530 0.00280 0.00000 0.00360 0.00370 2.27899 A27 2.13072 -0.00341 0.00000 -0.00057 -0.00048 2.13024 A28 1.95514 -0.00480 0.00000 -0.01384 -0.01350 1.94163 A29 1.83138 0.00480 0.00000 0.00973 0.01040 1.84178 A30 2.21201 -0.00838 0.00000 -0.01807 -0.01948 2.19254 A31 1.41009 -0.00710 0.00000 -0.01187 -0.00920 1.40089 A32 2.23081 0.00411 0.00000 0.01168 0.01204 2.24285 A33 1.32614 0.00935 0.00000 -0.01880 -0.01705 1.30909 A34 2.01584 -0.00337 0.00000 0.00945 0.00660 2.02244 A35 2.02328 -0.01987 0.00000 -0.02149 -0.02201 2.00126 A36 1.74331 0.00159 0.00000 -0.02056 -0.02045 1.72286 A37 1.34241 0.02159 0.00000 -0.02333 -0.02204 1.32036 A38 1.88437 0.00111 0.00000 -0.00031 -0.00134 1.88303 A39 2.21476 -0.00241 0.00000 0.02020 0.01898 2.23374 A40 2.10653 -0.00054 0.00000 0.00899 0.00833 2.11486 A41 1.98378 -0.00662 0.00000 -0.01642 -0.01873 1.96505 A42 1.88189 -0.01006 0.00000 -0.02994 -0.02974 1.85215 A43 1.89552 0.00835 0.00000 0.02636 0.02756 1.92308 A44 1.78607 0.00294 0.00000 0.01202 0.01563 1.80171 A45 1.95791 0.00170 0.00000 0.00569 0.00572 1.96363 A46 1.95649 0.00267 0.00000 -0.00111 -0.00408 1.95240 A47 1.90431 0.00041 0.00000 0.00415 0.00458 1.90889 A48 1.91766 0.00040 0.00000 0.00563 0.00616 1.92382 A49 1.92391 -0.00364 0.00000 -0.01502 -0.01583 1.90808 A50 1.89718 -0.00230 0.00000 0.00229 0.00184 1.89902 A51 1.92210 0.00575 0.00000 0.00785 0.00803 1.93012 A52 1.89849 -0.00060 0.00000 -0.00465 -0.00459 1.89390 A53 2.38198 -0.00072 0.00000 0.07186 0.06817 2.45015 D1 -0.98741 -0.01070 0.00000 -0.02585 -0.02594 -1.01335 D2 1.99253 -0.01253 0.00000 -0.02735 -0.02674 1.96578 D3 0.46913 0.01266 0.00000 -0.06272 -0.06381 0.40533 D4 -2.83411 0.01083 0.00000 -0.06422 -0.06461 -2.89873 D5 -3.04537 0.00066 0.00000 -0.00666 -0.00814 -3.05351 D6 -0.06543 -0.00117 0.00000 -0.00815 -0.00894 -0.07437 D7 1.05354 -0.00006 0.00000 0.01660 0.01680 1.07034 D8 3.07198 -0.00622 0.00000 -0.00575 -0.00582 3.06616 D9 -1.12663 -0.00556 0.00000 0.00535 0.00552 -1.12111 D10 -1.05828 0.00139 0.00000 0.00253 0.00219 -1.05609 D11 0.96016 -0.00478 0.00000 -0.01982 -0.02043 0.93973 D12 3.04474 -0.00411 0.00000 -0.00872 -0.00909 3.03565 D13 -3.03273 -0.00060 0.00000 0.00255 0.00245 -3.03028 D14 -1.01429 -0.00676 0.00000 -0.01980 -0.02017 -1.03446 D15 1.07029 -0.00610 0.00000 -0.00869 -0.00883 1.06145 D16 -0.02857 -0.01420 0.00000 0.08330 0.08371 0.05514 D17 -1.99552 -0.00812 0.00000 0.09568 0.09194 -1.90358 D18 2.16392 -0.01026 0.00000 0.09938 0.09890 2.26281 D19 1.53834 0.00450 0.00000 0.05201 0.05086 1.58920 D20 -0.42861 0.01058 0.00000 0.06439 0.05910 -0.36952 D21 -2.55236 0.00844 0.00000 0.06809 0.06605 -2.48631 D22 -2.82216 -0.00370 0.00000 0.03374 0.03412 -2.78804 D23 1.49407 0.00237 0.00000 0.04612 0.04235 1.53642 D24 -0.62968 0.00023 0.00000 0.04982 0.04931 -0.58037 D25 -0.22333 0.00318 0.00000 0.00042 0.00063 -0.22270 D26 2.82930 -0.00123 0.00000 -0.01892 -0.01838 2.81092 D27 3.07750 0.00527 0.00000 0.00182 0.00136 3.07886 D28 -0.15306 0.00085 0.00000 -0.01752 -0.01765 -0.17071 D29 1.28568 -0.00121 0.00000 0.01617 0.01647 1.30215 D30 -0.45782 -0.01376 0.00000 0.03454 0.03514 -0.42268 D31 -3.13665 -0.00294 0.00000 -0.01588 -0.01559 3.13094 D32 -1.76636 0.00320 0.00000 0.03603 0.03608 -1.73028 D33 2.77333 -0.00934 0.00000 0.05440 0.05475 2.82807 D34 0.09449 0.00148 0.00000 0.00399 0.00402 0.09851 D35 -2.96396 0.00257 0.00000 0.00959 0.00904 -2.95493 D36 -0.94225 0.00064 0.00000 0.00500 0.00498 -0.93728 D37 1.25099 0.00104 0.00000 0.01716 0.01691 1.26789 D38 -0.88642 0.00425 0.00000 0.01601 0.01545 -0.87098 D39 1.13528 0.00233 0.00000 0.01142 0.01139 1.14667 D40 -2.95466 0.00272 0.00000 0.02359 0.02332 -2.93135 D41 1.19502 0.00298 0.00000 0.01321 0.01291 1.20793 D42 -3.06646 0.00105 0.00000 0.00861 0.00885 -3.05760 D43 -0.87322 0.00145 0.00000 0.02078 0.02078 -0.85244 D44 0.83837 0.01175 0.00000 -0.00556 -0.00572 0.83265 D45 2.91672 0.00944 0.00000 0.00312 0.00308 2.91980 D46 -1.27440 0.00667 0.00000 -0.00851 -0.00862 -1.28302 D47 -0.84531 0.00081 0.00000 0.01019 0.01061 -0.83471 D48 1.23304 -0.00150 0.00000 0.01887 0.01941 1.25245 D49 -2.95808 -0.00427 0.00000 0.00724 0.00771 -2.95037 D50 -2.74728 0.00174 0.00000 0.04161 0.04181 -2.70547 D51 -0.66893 -0.00057 0.00000 0.05030 0.05061 -0.61832 D52 1.42314 -0.00334 0.00000 0.03866 0.03891 1.46205 D53 1.92341 -0.00039 0.00000 -0.01722 -0.01631 1.90710 D54 -1.25330 -0.00024 0.00000 -0.01215 -0.01169 -1.26499 D55 -0.05885 -0.00229 0.00000 -0.00374 -0.00342 -0.06227 D56 3.04763 -0.00214 0.00000 0.00132 0.00120 3.04883 D57 -2.78490 0.00643 0.00000 -0.07060 -0.07036 -2.85526 D58 0.32158 0.00657 0.00000 -0.06554 -0.06574 0.25584 D59 -0.09067 -0.00049 0.00000 -0.01176 -0.01164 -0.10231 D60 -2.02790 0.00745 0.00000 0.02528 0.02550 -2.00240 D61 1.53030 0.01211 0.00000 -0.04947 -0.04925 1.48105 D62 1.99351 -0.00486 0.00000 -0.03460 -0.03500 1.95851 D63 0.05628 0.00307 0.00000 0.00244 0.00214 0.05842 D64 -2.66871 0.00773 0.00000 -0.07231 -0.07261 -2.74132 D65 -1.59902 -0.01460 0.00000 0.03404 0.03418 -1.56484 D66 2.74694 -0.00667 0.00000 0.07108 0.07132 2.81826 D67 0.02195 -0.00201 0.00000 -0.00367 -0.00343 0.01852 D68 0.03703 0.00068 0.00000 0.00323 0.00297 0.04000 D69 -3.07298 0.00041 0.00000 -0.00143 -0.00128 -3.07426 D70 -0.00300 0.00123 0.00000 -0.00208 -0.00200 -0.00500 D71 3.00335 0.00581 0.00000 0.02437 0.02363 3.02698 D72 -1.27205 -0.00517 0.00000 0.02432 0.02211 -1.24994 D73 -2.15616 0.01849 0.00000 0.03403 0.03464 -2.12152 D74 -0.03495 -0.00266 0.00000 -0.00032 -0.00014 -0.03509 D75 2.72080 -0.00754 0.00000 0.07229 0.07176 2.79255 D76 1.12264 0.01515 0.00000 0.01031 0.01131 1.13395 D77 -3.03934 -0.00600 0.00000 -0.02403 -0.02347 -3.06281 D78 -0.28359 -0.01088 0.00000 0.04858 0.04842 -0.23517 D79 1.29630 -0.00876 0.00000 -0.02262 -0.01957 1.27672 D80 -2.23114 -0.01365 0.00000 0.04999 0.05232 -2.17882 D81 2.80416 -0.00025 0.00000 0.16555 0.16787 2.97204 D82 0.91871 -0.00523 0.00000 0.14675 0.14928 1.06798 D83 -1.27213 -0.01348 0.00000 0.14115 0.14267 -1.12947 D84 -0.56493 0.00602 0.00000 -0.04511 -0.04472 -0.60964 D85 -2.65598 0.00665 0.00000 -0.05574 -0.05604 -2.71202 D86 1.54894 0.00538 0.00000 -0.05611 -0.05633 1.49261 D87 1.45914 -0.00716 0.00000 -0.08091 -0.07911 1.38003 D88 -0.63192 -0.00652 0.00000 -0.09153 -0.09043 -0.72234 D89 -2.71018 -0.00780 0.00000 -0.09190 -0.09072 -2.80090 D90 -2.72386 -0.00138 0.00000 -0.07221 -0.07154 -2.79540 D91 1.46827 -0.00075 0.00000 -0.08284 -0.08286 1.38542 D92 -0.60999 -0.00202 0.00000 -0.08321 -0.08315 -0.69314 D93 -0.22411 0.00209 0.00000 -0.13597 -0.13793 -0.36204 D94 -2.32065 0.01258 0.00000 -0.11011 -0.11135 -2.43200 D95 1.86136 0.00749 0.00000 -0.12351 -0.12556 1.73580 Item Value Threshold Converged? Maximum Force 0.049331 0.000450 NO RMS Force 0.008387 0.000300 NO Maximum Displacement 0.142419 0.001800 NO RMS Displacement 0.028427 0.001200 NO Predicted change in Energy= 6.346197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392580 0.772280 -0.508913 2 6 0 0.062243 0.101015 0.648374 3 6 0 0.099941 -1.301906 0.664008 4 6 0 0.203820 -1.988024 -0.522876 5 6 0 2.306320 -1.456541 -0.707850 6 6 0 2.837184 -1.799976 -2.059166 7 8 0 3.055290 -0.598284 -2.739010 8 6 0 2.762457 0.497470 -1.932903 9 6 0 2.300567 -0.090176 -0.592930 10 6 0 0.293894 0.109178 -1.884472 11 6 0 -0.273994 -1.314453 -1.813109 12 1 0 0.451321 1.843824 -0.530791 13 1 0 -0.077216 0.631908 1.569997 14 1 0 0.148005 -1.820347 1.601917 15 1 0 0.243775 -3.061112 -0.528048 16 1 0 2.309099 -2.177149 0.073467 17 8 0 3.090656 -2.854223 -2.544894 18 8 0 2.960233 1.634314 -2.212621 19 1 0 2.313365 0.490944 0.295674 20 1 0 1.279598 -0.041694 -2.206085 21 1 0 -0.260392 0.743129 -2.566183 22 1 0 0.069983 -1.870894 -2.675238 23 1 0 -1.360234 -1.293634 -1.826880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378054 0.000000 3 C 2.400755 1.403515 0.000000 4 C 2.766785 2.399157 1.374861 0.000000 5 C 2.944421 3.049788 2.602694 2.176510 0.000000 6 C 3.872450 4.317967 3.893103 3.054530 1.491918 7 O 3.733872 4.574026 4.561765 3.869561 2.328770 8 C 2.778414 3.756504 4.131669 3.835684 2.350951 9 C 2.095544 2.566609 2.809081 2.828972 1.371201 10 C 1.530230 2.543430 2.919507 2.502061 2.808162 11 C 2.549451 2.859283 2.505212 1.531895 2.810659 12 H 1.073376 2.139905 3.383287 3.839841 3.790090 13 H 2.135950 1.072700 2.142857 3.364988 3.902749 14 H 3.352183 2.146679 1.072737 2.132130 3.182091 15 H 3.836327 3.378753 2.129904 1.073844 2.619365 16 H 3.565296 3.250986 2.448503 2.196268 1.062892 17 O 4.957454 5.301102 4.653076 3.629418 2.437915 18 O 3.199775 4.351395 5.007758 4.855345 3.499331 19 H 2.101410 2.311707 2.872146 3.356409 2.190846 20 H 2.080805 3.106486 3.349203 2.789030 2.302316 21 H 2.158606 3.293900 3.840070 3.442352 3.857455 22 H 3.432696 3.864568 3.387507 2.159697 3.007243 23 H 3.012872 3.177321 2.887334 2.151480 3.836976 6 7 8 9 10 6 C 0.000000 7 O 1.397791 0.000000 8 C 2.302126 1.391487 0.000000 9 C 2.315431 2.330974 1.534339 0.000000 10 C 3.184919 2.975911 2.499384 2.394694 0.000000 11 C 3.158434 3.529068 3.538000 3.100976 1.534377 12 H 4.615794 4.197711 3.019924 2.676553 2.205954 13 H 5.251535 5.467495 4.511333 3.294467 3.513449 14 H 4.542645 5.365574 4.970169 3.527657 3.987387 15 H 3.265051 4.342636 4.580489 3.614010 3.448643 16 H 2.229183 3.310534 3.374113 2.190802 3.622411 17 O 1.188115 2.264551 3.422878 3.474818 4.127927 18 O 3.439918 2.295782 1.187338 2.456099 3.089188 19 H 3.326856 3.308500 2.273385 1.061829 2.996171 20 H 2.353554 1.935686 1.601311 1.909712 1.047764 21 H 4.039731 3.580923 3.098227 3.338658 1.083447 22 H 2.835838 3.245868 3.661915 3.533054 2.143859 23 H 4.234224 4.562055 4.496207 4.046283 2.169640 11 12 13 14 15 11 C 0.000000 12 H 3.484987 0.000000 13 H 3.907998 2.482218 0.000000 14 H 3.477989 4.250481 2.462782 0.000000 15 H 2.229414 4.909326 4.259486 2.466864 0.000000 16 H 3.312971 4.470424 3.978052 2.670916 2.325677 17 O 3.771905 5.752769 6.254667 5.188847 3.495026 18 O 4.394889 3.027720 4.953697 5.864639 5.680137 19 H 3.794844 2.445514 2.712683 3.425947 4.192710 20 H 2.046459 2.654776 4.068597 4.352584 3.606331 21 H 2.191106 2.420926 4.141728 4.910320 4.345161 22 H 1.082226 4.306182 4.930285 4.278165 2.461148 23 H 1.086527 3.847755 4.110064 3.782705 2.717313 16 17 18 19 20 16 H 0.000000 17 O 2.815151 0.000000 18 O 4.491928 4.502708 0.000000 19 H 2.677333 4.456809 2.831479 0.000000 20 H 3.288829 3.362297 2.373516 2.758836 0.000000 21 H 4.700857 4.916393 3.360304 3.857207 1.765556 22 H 3.558484 3.179369 4.566622 4.408782 2.242598 23 H 4.225626 4.770891 5.233365 4.602747 2.946161 21 22 23 21 H 0.000000 22 H 2.637073 0.000000 23 H 2.429943 1.760245 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427119 1.339578 0.158123 2 6 0 2.364184 0.657713 -0.587532 3 6 0 2.279224 -0.739695 -0.686959 4 6 0 1.440460 -1.427175 0.158079 5 6 0 -0.309833 -0.762844 -0.952027 6 6 0 -1.570723 -1.082173 -0.221269 7 8 0 -2.102966 0.125593 0.238991 8 6 0 -1.328555 1.206623 -0.170762 9 6 0 -0.172060 0.601187 -0.977090 10 6 0 0.634272 0.660506 1.276989 11 6 0 1.061055 -0.796135 1.501412 12 1 0 1.416754 2.412472 0.188608 13 1 0 3.061875 1.185878 -1.207977 14 1 0 2.790242 -1.246438 -1.482470 15 1 0 1.356222 -2.495467 0.088814 16 1 0 0.131999 -1.475499 -1.605209 17 8 0 -2.116404 -2.121755 -0.039287 18 8 0 -1.603303 2.351571 -0.017861 19 1 0 0.387434 1.189019 -1.661852 20 1 0 -0.348246 0.570880 0.924236 21 1 0 0.685200 1.251954 2.183329 22 1 0 0.236876 -1.336144 1.948998 23 1 0 1.912169 -0.845449 2.174996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575692 0.8985928 0.6692668 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.4206192224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.19D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001162 -0.002744 -0.001300 Ang= -0.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.520798578 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014144569 -0.018092866 -0.001620237 2 6 -0.015737325 -0.007087165 -0.007506527 3 6 -0.023159343 0.002680520 -0.002580517 4 6 -0.010940015 0.008948867 -0.001581630 5 6 0.001567033 0.001056184 0.000432286 6 6 -0.003420478 -0.000252184 0.011581163 7 8 0.001383163 0.006268445 -0.009209184 8 6 0.044349562 -0.004365477 0.044059941 9 6 0.042219681 0.021316018 0.019844258 10 6 -0.034886833 -0.008031883 -0.011432256 11 6 -0.001689977 0.003292582 0.005302007 12 1 0.006979736 -0.000315064 0.004240378 13 1 0.004494502 0.001497166 0.000144655 14 1 -0.001498151 -0.000612506 -0.000089808 15 1 0.002207356 0.000215549 0.001561683 16 1 0.019737616 0.003080649 -0.003248397 17 8 -0.000225971 -0.001988403 -0.003253949 18 8 0.000215358 0.000572958 -0.009495808 19 1 0.031145801 -0.005525609 -0.003748519 20 1 -0.044959141 0.005083687 -0.034355265 21 1 -0.001073562 -0.004173999 -0.001644723 22 1 -0.002717390 -0.000773830 -0.000310323 23 1 0.000152946 -0.002793640 0.002910773 ------------------------------------------------------------------- Cartesian Forces: Max 0.044959141 RMS 0.014658511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054048995 RMS 0.007826745 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 --- 0.00000 0.00925 0.01066 0.01306 0.01743 Eigenvalues --- 0.01925 0.02011 0.02274 0.02315 0.02818 Eigenvalues --- 0.02962 0.03101 0.03221 0.03447 0.03776 Eigenvalues --- 0.03957 0.04656 0.04848 0.05144 0.06055 Eigenvalues --- 0.06608 0.06893 0.07294 0.07436 0.07670 Eigenvalues --- 0.07831 0.08347 0.09023 0.09567 0.10055 Eigenvalues --- 0.12199 0.12616 0.14400 0.15027 0.15746 Eigenvalues --- 0.15904 0.16704 0.17712 0.19926 0.22090 Eigenvalues --- 0.24095 0.24989 0.25507 0.27740 0.30423 Eigenvalues --- 0.31694 0.35404 0.35601 0.35710 0.36418 Eigenvalues --- 0.36420 0.36849 0.36870 0.36968 0.36969 Eigenvalues --- 0.38196 0.38384 0.40136 0.43314 0.44221 Eigenvalues --- 0.44582 1.11232 1.112561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 D83 D81 D82 D16 1 0.38473 -0.23312 -0.22805 -0.21979 -0.20221 D94 D95 D93 D18 D17 1 0.20140 0.19635 0.19397 -0.18546 -0.17011 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04635 0.04635 0.05125 0.00000 2 R2 -0.11031 -0.11031 -0.00111 0.00925 3 R3 0.01669 0.01669 0.00619 0.01066 4 R4 0.00076 0.00076 -0.00230 0.01306 5 R5 -0.05009 -0.05009 0.00418 0.01743 6 R6 -0.00026 -0.00026 0.00111 0.01925 7 R7 0.04151 0.04151 0.00276 0.02011 8 R8 -0.00024 -0.00024 0.00095 0.02274 9 R9 -0.07911 -0.07911 -0.00141 0.02315 10 R10 0.00730 0.00730 0.00576 0.02818 11 R11 0.00096 0.00096 0.00673 0.02962 12 R12 -0.00069 -0.00069 0.00947 0.03101 13 R13 0.05013 0.05013 0.01116 0.03221 14 R14 0.00083 0.00083 -0.00945 0.03447 15 R15 0.00308 0.00308 -0.01248 0.03776 16 R16 0.00127 0.00127 -0.00425 0.03957 17 R17 -0.00004 -0.00004 -0.01075 0.04656 18 R18 0.01506 0.01506 0.01388 0.04848 19 R19 0.00094 0.00094 -0.01102 0.05144 20 R20 0.38473 0.38473 0.01770 0.06055 21 R21 0.00035 0.00035 -0.00031 0.06608 22 R22 -0.00366 -0.00366 -0.00109 0.06893 23 R23 -0.01641 -0.01641 0.00987 0.07294 24 R24 -0.00016 -0.00016 0.00717 0.07436 25 R25 -0.00051 -0.00051 -0.00309 0.07670 26 R26 -0.00160 -0.00160 0.01318 0.07831 27 A1 0.05579 0.05579 -0.00611 0.08347 28 A2 -0.01659 -0.01659 0.00195 0.09023 29 A3 -0.00671 -0.00671 -0.00569 0.09567 30 A4 0.11913 0.11913 0.00201 0.10055 31 A5 -0.05043 -0.05043 -0.00097 0.12199 32 A6 -0.01538 -0.01538 -0.00092 0.12616 33 A7 -0.00970 -0.00970 0.00784 0.14400 34 A8 -0.00359 -0.00359 0.00366 0.15027 35 A9 0.00862 0.00862 -0.00117 0.15746 36 A10 -0.01340 -0.01340 0.00067 0.15904 37 A11 0.01241 0.01241 0.00341 0.16704 38 A12 -0.00165 -0.00165 0.00253 0.17712 39 A13 0.04573 0.04573 -0.00172 0.19926 40 A14 -0.02405 -0.02405 -0.00468 0.22090 41 A15 -0.01057 -0.01057 -0.00202 0.24095 42 A16 0.06308 0.06308 0.00133 0.24989 43 A17 0.01520 0.01520 0.00000 0.25507 44 A18 -0.01523 -0.01523 0.00417 0.27740 45 A19 0.00146 0.00146 -0.00142 0.30423 46 A20 0.03026 0.03026 0.00210 0.31694 47 A21 0.09398 0.09398 -0.00010 0.35404 48 A22 -0.00961 -0.00961 -0.00013 0.35601 49 A23 -0.01877 -0.01877 -0.00034 0.35710 50 A24 -0.02354 -0.02354 -0.00006 0.36418 51 A25 0.00805 0.00805 -0.00012 0.36420 52 A26 -0.00099 -0.00099 -0.00336 0.36849 53 A27 -0.00726 -0.00726 -0.00002 0.36870 54 A28 0.00678 0.00678 0.00006 0.36968 55 A29 0.00023 0.00023 0.00009 0.36969 56 A30 0.00680 0.00680 -0.00091 0.38196 57 A31 -0.02350 -0.02350 0.00130 0.38384 58 A32 -0.00977 -0.00977 -0.00552 0.40136 59 A33 0.06038 0.06038 0.00346 0.43314 60 A34 -0.01228 -0.01228 -0.00206 0.44221 61 A35 -0.04573 -0.04573 -0.00295 0.44582 62 A36 0.01961 0.01961 0.00143 1.11232 63 A37 0.14163 0.14163 0.00141 1.11256 64 A38 -0.00638 -0.00638 0.000001000.00000 65 A39 -0.01701 -0.01701 0.000001000.00000 66 A40 -0.02068 -0.02068 0.000001000.00000 67 A41 0.00531 0.00531 0.000001000.00000 68 A42 -0.00014 -0.00014 0.000001000.00000 69 A43 -0.00504 -0.00504 0.000001000.00000 70 A44 -0.02918 -0.02918 0.000001000.00000 71 A45 0.01257 0.01257 0.000001000.00000 72 A46 0.01516 0.01516 0.000001000.00000 73 A47 -0.00784 -0.00784 0.000001000.00000 74 A48 0.00035 0.00035 0.000001000.00000 75 A49 0.00082 0.00082 0.000001000.00000 76 A50 -0.00528 -0.00528 0.000001000.00000 77 A51 0.00800 0.00800 0.000001000.00000 78 A52 0.00407 0.00407 0.000001000.00000 79 A53 -0.10038 -0.10038 0.000001000.00000 80 D1 -0.01282 -0.01282 0.000001000.00000 81 D2 -0.04527 -0.04527 0.000001000.00000 82 D3 0.16300 0.16300 0.000001000.00000 83 D4 0.13055 0.13055 0.000001000.00000 84 D5 0.01212 0.01212 0.000001000.00000 85 D6 -0.02034 -0.02034 0.000001000.00000 86 D7 -0.00453 -0.00453 0.000001000.00000 87 D8 -0.01790 -0.01790 0.000001000.00000 88 D9 -0.03922 -0.03922 0.000001000.00000 89 D10 0.02527 0.02527 0.000001000.00000 90 D11 0.01190 0.01190 0.000001000.00000 91 D12 -0.00942 -0.00942 0.000001000.00000 92 D13 -0.00057 -0.00057 0.000001000.00000 93 D14 -0.01394 -0.01394 0.000001000.00000 94 D15 -0.03526 -0.03526 0.000001000.00000 95 D16 -0.20221 -0.20221 0.000001000.00000 96 D17 -0.17011 -0.17011 0.000001000.00000 97 D18 -0.18546 -0.18546 0.000001000.00000 98 D19 -0.05786 -0.05786 0.000001000.00000 99 D20 -0.02575 -0.02575 0.000001000.00000 100 D21 -0.04110 -0.04110 0.000001000.00000 101 D22 -0.06179 -0.06179 0.000001000.00000 102 D23 -0.02968 -0.02968 0.000001000.00000 103 D24 -0.04503 -0.04503 0.000001000.00000 104 D25 0.02494 0.02494 0.000001000.00000 105 D26 -0.00281 -0.00281 0.000001000.00000 106 D27 0.05801 0.05801 0.000001000.00000 107 D28 0.03027 0.03027 0.000001000.00000 108 D29 -0.05268 -0.05268 0.000001000.00000 109 D30 -0.14823 -0.14823 0.000001000.00000 110 D31 -0.00874 -0.00874 0.000001000.00000 111 D32 -0.02551 -0.02551 0.000001000.00000 112 D33 -0.12105 -0.12105 0.000001000.00000 113 D34 0.01843 0.01843 0.000001000.00000 114 D35 0.00268 0.00268 0.000001000.00000 115 D36 0.00874 0.00874 0.000001000.00000 116 D37 -0.00715 -0.00715 0.000001000.00000 117 D38 -0.00841 -0.00841 0.000001000.00000 118 D39 -0.00235 -0.00235 0.000001000.00000 119 D40 -0.01824 -0.01824 0.000001000.00000 120 D41 -0.00086 -0.00086 0.000001000.00000 121 D42 0.00519 0.00519 0.000001000.00000 122 D43 -0.01069 -0.01069 0.000001000.00000 123 D44 0.09157 0.09157 0.000001000.00000 124 D45 0.08040 0.08040 0.000001000.00000 125 D46 0.08610 0.08610 0.000001000.00000 126 D47 0.00714 0.00714 0.000001000.00000 127 D48 -0.00404 -0.00404 0.000001000.00000 128 D49 0.00167 0.00167 0.000001000.00000 129 D50 -0.04147 -0.04147 0.000001000.00000 130 D51 -0.05264 -0.05264 0.000001000.00000 131 D52 -0.04694 -0.04694 0.000001000.00000 132 D53 0.01837 0.01837 0.000001000.00000 133 D54 0.01070 0.01070 0.000001000.00000 134 D55 -0.01303 -0.01303 0.000001000.00000 135 D56 -0.02070 -0.02070 0.000001000.00000 136 D57 0.12676 0.12676 0.000001000.00000 137 D58 0.11909 0.11909 0.000001000.00000 138 D59 -0.00288 -0.00288 0.000001000.00000 139 D60 0.00001 0.00001 0.000001000.00000 140 D61 0.14474 0.14474 0.000001000.00000 141 D62 0.00944 0.00944 0.000001000.00000 142 D63 0.01233 0.01233 0.000001000.00000 143 D64 0.15706 0.15706 0.000001000.00000 144 D65 -0.14207 -0.14207 0.000001000.00000 145 D66 -0.13918 -0.13918 0.000001000.00000 146 D67 0.00555 0.00555 0.000001000.00000 147 D68 0.00859 0.00859 0.000001000.00000 148 D69 0.01536 0.01536 0.000001000.00000 149 D70 -0.00039 -0.00039 0.000001000.00000 150 D71 -0.02599 -0.02599 0.000001000.00000 151 D72 -0.05691 -0.05691 0.000001000.00000 152 D73 0.03633 0.03633 0.000001000.00000 153 D74 -0.00777 -0.00777 0.000001000.00000 154 D75 -0.14009 -0.14009 0.000001000.00000 155 D76 0.06148 0.06148 0.000001000.00000 156 D77 0.01738 0.01738 0.000001000.00000 157 D78 -0.11493 -0.11493 0.000001000.00000 158 D79 -0.01195 -0.01195 0.000001000.00000 159 D80 -0.14427 -0.14427 0.000001000.00000 160 D81 -0.22805 -0.22805 0.000001000.00000 161 D82 -0.21979 -0.21979 0.000001000.00000 162 D83 -0.23312 -0.23312 0.000001000.00000 163 D84 0.07972 0.07972 0.000001000.00000 164 D85 0.08724 0.08724 0.000001000.00000 165 D86 0.08074 0.08074 0.000001000.00000 166 D87 0.06558 0.06558 0.000001000.00000 167 D88 0.07309 0.07309 0.000001000.00000 168 D89 0.06659 0.06659 0.000001000.00000 169 D90 0.07218 0.07218 0.000001000.00000 170 D91 0.07969 0.07969 0.000001000.00000 171 D92 0.07319 0.07319 0.000001000.00000 172 D93 0.19397 0.19397 0.000001000.00000 173 D94 0.20140 0.20140 0.000001000.00000 174 D95 0.19635 0.19635 0.000001000.00000 RFO step: Lambda0=5.124618067D-02 Lambda=-2.55812390D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.02491904 RMS(Int)= 0.00185519 Iteration 2 RMS(Cart)= 0.00107466 RMS(Int)= 0.00090965 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00090962 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00090962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60414 -0.00338 0.00000 -0.03626 -0.03632 2.56782 R2 3.96000 0.04225 0.00000 0.19129 0.19114 4.15115 R3 2.89172 0.00719 0.00000 0.00106 0.00195 2.89366 R4 2.02839 -0.00002 0.00000 -0.00017 -0.00017 2.02822 R5 2.65226 -0.01023 0.00000 0.03018 0.02978 2.68204 R6 2.02711 0.00028 0.00000 0.00044 0.00044 2.02755 R7 2.59811 -0.00565 0.00000 -0.03670 -0.03691 2.56120 R8 2.02718 0.00015 0.00000 0.00029 0.00029 2.02747 R9 4.11301 0.03690 0.00000 0.17256 0.17083 4.28384 R10 2.89486 0.00154 0.00000 -0.00302 -0.00291 2.89195 R11 2.02927 -0.00014 0.00000 -0.00054 -0.00054 2.02873 R12 2.81932 -0.00365 0.00000 -0.00271 -0.00309 2.81623 R13 2.59119 -0.00101 0.00000 -0.03569 -0.03455 2.55665 R14 2.00858 -0.00442 0.00000 -0.00417 -0.00417 2.00440 R15 2.64144 0.00674 0.00000 -0.00036 -0.00139 2.64006 R16 2.24521 0.00305 0.00000 0.00007 0.00007 2.24528 R17 2.62953 0.00059 0.00000 -0.00050 -0.00079 2.62874 R18 2.89948 -0.00808 0.00000 -0.01537 -0.01707 2.88241 R19 2.24374 0.00282 0.00000 0.00039 0.00039 2.24413 R20 3.02604 0.05405 0.00000 -0.05552 -0.05330 2.97274 R21 2.00657 -0.00579 0.00000 -0.00516 -0.00516 2.00141 R22 2.89955 -0.00741 0.00000 -0.00236 -0.00177 2.89778 R23 1.97999 0.00440 0.00000 0.00856 0.01118 1.99117 R24 2.04742 -0.00086 0.00000 -0.00100 -0.00100 2.04642 R25 2.04511 -0.00022 0.00000 0.00031 0.00031 2.04543 R26 2.05324 -0.00024 0.00000 0.00079 0.00079 2.05402 A1 1.62227 0.00601 0.00000 -0.01763 -0.01821 1.60406 A2 2.12748 0.00003 0.00000 0.00857 0.00767 2.13515 A3 2.11357 -0.00003 0.00000 -0.00362 -0.00405 2.10952 A4 1.41449 0.01233 0.00000 -0.03488 -0.03461 1.37989 A5 1.93930 -0.01113 0.00000 0.00462 0.00567 1.94497 A6 2.00182 -0.00222 0.00000 0.01038 0.01015 2.01197 A7 2.08268 0.00114 0.00000 0.00776 0.00774 2.09042 A8 2.10785 -0.00238 0.00000 -0.00266 -0.00268 2.10518 A9 2.08131 0.00101 0.00000 -0.00421 -0.00412 2.07719 A10 2.08432 -0.00189 0.00000 0.00145 0.00090 2.08522 A11 2.08751 0.00114 0.00000 -0.00488 -0.00460 2.08291 A12 2.10622 0.00039 0.00000 0.00253 0.00278 2.10901 A13 1.59529 0.00379 0.00000 -0.01374 -0.01410 1.58119 A14 2.07612 -0.00006 0.00000 0.00849 0.00795 2.08408 A15 2.10095 -0.00067 0.00000 0.00417 0.00361 2.10456 A16 1.69346 0.00638 0.00000 -0.01854 -0.01826 1.67520 A17 1.77999 -0.00338 0.00000 -0.01998 -0.01975 1.76024 A18 2.03414 -0.00192 0.00000 0.00834 0.00789 2.04202 A19 1.94388 -0.00625 0.00000 -0.01703 -0.01742 1.92647 A20 1.80509 0.00425 0.00000 -0.00977 -0.00929 1.79580 A21 1.34334 0.00712 0.00000 -0.03843 -0.03833 1.30501 A22 1.88261 -0.00043 0.00000 0.00746 0.00741 1.89002 A23 2.10460 -0.00154 0.00000 0.00421 0.00270 2.10730 A24 2.23189 -0.00037 0.00000 0.01448 0.01335 2.24524 A25 1.87355 0.00046 0.00000 -0.00357 -0.00363 1.86993 A26 2.27899 0.00175 0.00000 0.00165 0.00167 2.28067 A27 2.13024 -0.00221 0.00000 0.00202 0.00203 2.13227 A28 1.94163 -0.00464 0.00000 -0.01081 -0.01075 1.93088 A29 1.84178 0.00274 0.00000 0.00535 0.00590 1.84768 A30 2.19254 -0.00543 0.00000 -0.01285 -0.01366 2.17887 A31 1.40089 -0.00358 0.00000 0.00841 0.01011 1.41099 A32 2.24285 0.00285 0.00000 0.00896 0.00908 2.25192 A33 1.30909 0.00823 0.00000 -0.01932 -0.01737 1.29172 A34 2.02244 -0.00424 0.00000 0.00091 -0.00148 2.02096 A35 2.00126 -0.01585 0.00000 -0.00899 -0.00941 1.99185 A36 1.72286 -0.00119 0.00000 -0.01884 -0.01870 1.70416 A37 1.32036 0.01794 0.00000 -0.03728 -0.03627 1.28409 A38 1.88303 0.00171 0.00000 0.00168 0.00120 1.88423 A39 2.23374 -0.00223 0.00000 0.01471 0.01354 2.24728 A40 2.11486 -0.00027 0.00000 0.00733 0.00613 2.12098 A41 1.96505 -0.00427 0.00000 -0.01160 -0.01348 1.95157 A42 1.85215 -0.00648 0.00000 -0.01581 -0.01492 1.83723 A43 1.92308 0.00444 0.00000 0.01462 0.01545 1.93853 A44 1.80171 0.00039 0.00000 0.01335 0.01587 1.81758 A45 1.96363 0.00254 0.00000 0.00344 0.00358 1.96721 A46 1.95240 0.00258 0.00000 -0.00591 -0.00835 1.94405 A47 1.90889 0.00036 0.00000 0.00625 0.00655 1.91545 A48 1.92382 0.00106 0.00000 0.00625 0.00667 1.93049 A49 1.90808 -0.00353 0.00000 -0.01352 -0.01418 1.89390 A50 1.89902 -0.00167 0.00000 0.00475 0.00432 1.90334 A51 1.93012 0.00423 0.00000 0.00037 0.00055 1.93067 A52 1.89390 -0.00041 0.00000 -0.00402 -0.00395 1.88996 A53 2.45015 0.00075 0.00000 0.06297 0.06015 2.51030 D1 -1.01335 -0.00852 0.00000 -0.01750 -0.01775 -1.03110 D2 1.96578 -0.01008 0.00000 -0.01156 -0.01127 1.95451 D3 0.40533 0.00975 0.00000 -0.06994 -0.07070 0.33463 D4 -2.89873 0.00819 0.00000 -0.06400 -0.06423 -2.96295 D5 -3.05351 0.00088 0.00000 -0.00944 -0.01061 -3.06412 D6 -0.07437 -0.00068 0.00000 -0.00351 -0.00414 -0.07851 D7 1.07034 0.00009 0.00000 0.01147 0.01188 1.08222 D8 3.06616 -0.00457 0.00000 -0.00076 -0.00060 3.06556 D9 -1.12111 -0.00409 0.00000 0.00962 0.00997 -1.11114 D10 -1.05609 0.00144 0.00000 -0.00122 -0.00130 -1.05740 D11 0.93973 -0.00322 0.00000 -0.01345 -0.01378 0.92595 D12 3.03565 -0.00274 0.00000 -0.00306 -0.00322 3.03243 D13 -3.03028 -0.00061 0.00000 -0.00001 0.00001 -3.03028 D14 -1.03446 -0.00527 0.00000 -0.01224 -0.01247 -1.04693 D15 1.06145 -0.00478 0.00000 -0.00186 -0.00191 1.05955 D16 0.05514 -0.01168 0.00000 0.08530 0.08555 0.14069 D17 -1.90358 -0.00640 0.00000 0.08405 0.08151 -1.82207 D18 2.26281 -0.00807 0.00000 0.09253 0.09207 2.35489 D19 1.58920 0.00323 0.00000 0.04082 0.03994 1.62914 D20 -0.36952 0.00850 0.00000 0.03957 0.03589 -0.33363 D21 -2.48631 0.00683 0.00000 0.04805 0.04646 -2.43985 D22 -2.78804 -0.00368 0.00000 0.03077 0.03097 -2.75707 D23 1.53642 0.00160 0.00000 0.02951 0.02693 1.56335 D24 -0.58037 -0.00007 0.00000 0.03799 0.03750 -0.54287 D25 -0.22270 0.00258 0.00000 -0.00214 -0.00205 -0.22476 D26 2.81092 -0.00121 0.00000 -0.01134 -0.01098 2.79994 D27 3.07886 0.00443 0.00000 -0.00811 -0.00854 3.07032 D28 -0.17071 0.00064 0.00000 -0.01731 -0.01746 -0.18817 D29 1.30215 -0.00111 0.00000 0.02056 0.02086 1.32302 D30 -0.42268 -0.01056 0.00000 0.04865 0.04907 -0.37361 D31 3.13094 -0.00287 0.00000 -0.01055 -0.01030 3.12065 D32 -1.73028 0.00268 0.00000 0.03033 0.03039 -1.69989 D33 2.82807 -0.00677 0.00000 0.05842 0.05860 2.88667 D34 0.09851 0.00091 0.00000 -0.00078 -0.00077 0.09774 D35 -2.95493 0.00179 0.00000 0.00702 0.00675 -2.94818 D36 -0.93728 0.00080 0.00000 0.00266 0.00268 -0.93460 D37 1.26789 0.00084 0.00000 0.01388 0.01384 1.28173 D38 -0.87098 0.00294 0.00000 0.01167 0.01125 -0.85973 D39 1.14667 0.00194 0.00000 0.00731 0.00718 1.15385 D40 -2.93135 0.00198 0.00000 0.01853 0.01834 -2.91301 D41 1.20793 0.00202 0.00000 0.00950 0.00935 1.21728 D42 -3.05760 0.00102 0.00000 0.00514 0.00529 -3.05232 D43 -0.85244 0.00106 0.00000 0.01637 0.01644 -0.83600 D44 0.83265 0.00833 0.00000 -0.02366 -0.02378 0.80887 D45 2.91980 0.00715 0.00000 -0.01009 -0.01011 2.90970 D46 -1.28302 0.00511 0.00000 -0.01957 -0.01967 -1.30268 D47 -0.83471 0.00034 0.00000 0.00125 0.00165 -0.83305 D48 1.25245 -0.00085 0.00000 0.01482 0.01532 1.26778 D49 -2.95037 -0.00289 0.00000 0.00534 0.00577 -2.94460 D50 -2.70547 0.00121 0.00000 0.03233 0.03250 -2.67298 D51 -0.61832 0.00002 0.00000 0.04590 0.04617 -0.57215 D52 1.46205 -0.00202 0.00000 0.03642 0.03661 1.49866 D53 1.90710 -0.00021 0.00000 -0.01445 -0.01373 1.89337 D54 -1.26499 -0.00023 0.00000 -0.01079 -0.01053 -1.27552 D55 -0.06227 -0.00181 0.00000 0.00176 0.00212 -0.06015 D56 3.04883 -0.00183 0.00000 0.00542 0.00532 3.05415 D57 -2.85526 0.00432 0.00000 -0.06943 -0.06906 -2.92431 D58 0.25584 0.00429 0.00000 -0.06577 -0.06585 0.18999 D59 -0.10231 0.00000 0.00000 -0.00593 -0.00608 -0.10839 D60 -2.00240 0.00832 0.00000 0.02030 0.02030 -1.98210 D61 1.48105 0.01075 0.00000 -0.05652 -0.05646 1.42458 D62 1.95851 -0.00522 0.00000 -0.02685 -0.02723 1.93128 D63 0.05842 0.00310 0.00000 -0.00062 -0.00085 0.05756 D64 -2.74132 0.00553 0.00000 -0.07745 -0.07762 -2.81893 D65 -1.56484 -0.01224 0.00000 0.04826 0.04837 -1.51646 D66 2.81826 -0.00392 0.00000 0.07449 0.07475 2.89301 D67 0.01852 -0.00149 0.00000 -0.00234 -0.00201 0.01651 D68 0.04000 -0.00033 0.00000 -0.00277 -0.00308 0.03693 D69 -3.07426 -0.00039 0.00000 -0.00605 -0.00596 -3.08021 D70 -0.00500 0.00212 0.00000 0.00184 0.00205 -0.00295 D71 3.02698 0.00386 0.00000 0.01586 0.01546 3.04244 D72 -1.24994 -0.00471 0.00000 0.02111 0.01873 -1.23121 D73 -2.12152 0.01430 0.00000 0.01731 0.01773 -2.10378 D74 -0.03509 -0.00324 0.00000 -0.00069 -0.00067 -0.03576 D75 2.79255 -0.00597 0.00000 0.07170 0.07125 2.86380 D76 1.13395 0.01319 0.00000 0.00461 0.00551 1.13945 D77 -3.06281 -0.00435 0.00000 -0.01339 -0.01290 -3.07571 D78 -0.23517 -0.00708 0.00000 0.05901 0.05903 -0.17614 D79 1.27672 -0.00516 0.00000 -0.00028 0.00200 1.27872 D80 -2.17882 -0.00789 0.00000 0.07211 0.07392 -2.10490 D81 2.97204 -0.00123 0.00000 0.14049 0.14166 3.11370 D82 1.06798 -0.00313 0.00000 0.13235 0.13414 1.20213 D83 -1.12947 -0.00954 0.00000 0.13019 0.13097 -0.99850 D84 -0.60964 0.00520 0.00000 -0.03844 -0.03825 -0.64789 D85 -2.71202 0.00471 0.00000 -0.05271 -0.05310 -2.76512 D86 1.49261 0.00372 0.00000 -0.05095 -0.05128 1.44133 D87 1.38003 -0.00405 0.00000 -0.05460 -0.05290 1.32713 D88 -0.72234 -0.00454 0.00000 -0.06887 -0.06776 -0.79010 D89 -2.80090 -0.00553 0.00000 -0.06711 -0.06593 -2.86683 D90 -2.79540 0.00060 0.00000 -0.05160 -0.05107 -2.84647 D91 1.38542 0.00011 0.00000 -0.06587 -0.06593 1.31949 D92 -0.69314 -0.00088 0.00000 -0.06411 -0.06410 -0.75725 D93 -0.36204 0.00363 0.00000 -0.11351 -0.11530 -0.47735 D94 -2.43200 0.01101 0.00000 -0.09985 -0.10093 -2.53293 D95 1.73580 0.00640 0.00000 -0.10906 -0.11055 1.62525 Item Value Threshold Converged? Maximum Force 0.054049 0.000450 NO RMS Force 0.007827 0.000300 NO Maximum Displacement 0.133275 0.001800 NO RMS Displacement 0.025478 0.001200 NO Predicted change in Energy=-4.648275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339698 0.778896 -0.504604 2 6 0 0.045673 0.109660 0.640863 3 6 0 0.089977 -1.308799 0.659515 4 6 0 0.164798 -1.989096 -0.510317 5 6 0 2.357692 -1.450579 -0.710534 6 6 0 2.854627 -1.795964 -2.072411 7 8 0 3.055344 -0.593456 -2.754654 8 6 0 2.774690 0.490870 -1.929706 9 6 0 2.349750 -0.103013 -0.590569 10 6 0 0.302882 0.105234 -1.879226 11 6 0 -0.285322 -1.308974 -1.805236 12 1 0 0.380794 1.851274 -0.520731 13 1 0 -0.080118 0.638592 1.565843 14 1 0 0.172788 -1.819901 1.599202 15 1 0 0.218581 -3.061289 -0.516169 16 1 0 2.319656 -2.183932 0.054841 17 8 0 3.093186 -2.850398 -2.565318 18 8 0 2.952245 1.628468 -2.220574 19 1 0 2.317685 0.484062 0.290344 20 1 0 1.312141 -0.049070 -2.139671 21 1 0 -0.201292 0.730306 -2.605726 22 1 0 0.044622 -1.874443 -2.667185 23 1 0 -1.371604 -1.272802 -1.816511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358831 0.000000 3 C 2.403332 1.419273 0.000000 4 C 2.773518 2.396702 1.355327 0.000000 5 C 3.014177 3.099363 2.653237 2.266908 0.000000 6 C 3.925912 4.345512 3.917146 3.116507 1.490283 7 O 3.784284 4.591517 4.578392 3.916646 2.323748 8 C 2.836029 3.768379 4.141323 3.869940 2.330127 9 C 2.196693 2.621150 2.850123 2.887519 1.352919 10 C 1.531261 2.533184 2.913765 2.505832 2.829954 11 C 2.538010 2.847013 2.493161 1.530356 2.864253 12 H 1.073286 2.120101 3.385797 3.846454 3.853100 13 H 2.117234 1.072931 2.154691 3.357852 3.935663 14 H 3.347776 2.158188 1.072890 2.116309 3.200794 15 H 3.842112 3.379872 2.114236 1.073557 2.684765 16 H 3.607154 3.282527 2.470416 2.236242 1.060685 17 O 5.000001 5.322487 4.668548 3.679718 2.437349 18 O 3.239094 4.352329 5.011490 4.876640 3.480553 19 H 2.152046 2.329180 2.883283 3.375277 2.178576 20 H 2.074757 3.059494 3.303944 2.781168 2.258282 21 H 2.170194 3.314594 3.860646 3.452522 3.859587 22 H 3.435700 3.857440 3.374751 2.163254 3.059157 23 H 2.976427 3.155718 2.875451 2.140035 3.893898 6 7 8 9 10 6 C 0.000000 7 O 1.397057 0.000000 8 C 2.292675 1.391067 0.000000 9 C 2.305827 2.328446 1.525306 0.000000 10 C 3.187989 2.971630 2.502218 2.427688 0.000000 11 C 3.188702 3.545900 3.552267 3.142191 1.533442 12 H 4.672248 4.256798 3.093000 2.775050 2.213648 13 H 5.270358 5.478664 4.515597 3.332319 3.507087 14 H 4.546820 5.363708 4.956082 3.532982 3.977754 15 H 3.312352 4.375871 4.598871 3.646754 3.448464 16 H 2.227535 3.311211 3.361554 2.178918 3.612239 17 O 1.188150 2.265186 3.416066 3.464167 4.122169 18 O 3.429025 2.287535 1.187544 2.453150 3.075042 19 H 3.327076 3.313186 2.266611 1.059100 2.984958 20 H 2.331399 1.926997 1.573108 1.865277 1.053682 21 H 4.000638 3.518551 3.061177 3.356053 1.082917 22 H 2.873334 3.273076 3.686713 3.572663 2.146322 23 H 4.266170 4.575969 4.507228 4.088987 2.169521 11 12 13 14 15 11 C 0.000000 12 H 3.475750 0.000000 13 H 3.898628 2.456995 0.000000 14 H 3.472911 4.244397 2.471692 0.000000 15 H 2.232985 4.915243 4.255951 2.453148 0.000000 16 H 3.318335 4.513685 4.001085 2.669571 2.347408 17 O 3.790518 5.800269 6.269721 5.189786 3.536501 18 O 4.391232 3.090545 4.950963 5.848703 5.689617 19 H 3.792371 2.505725 2.720338 3.409096 4.198359 20 H 2.061818 2.664523 4.017723 4.291054 3.592367 21 H 2.192376 2.437744 4.174335 4.932029 4.349568 22 H 1.082392 4.312916 4.924371 4.268660 2.462872 23 H 1.086943 3.809173 4.094103 3.788345 2.723649 16 17 18 19 20 16 H 0.000000 17 O 2.812074 0.000000 18 O 4.484649 4.494324 0.000000 19 H 2.678368 4.458119 2.831438 0.000000 20 H 3.223136 3.346749 2.347471 2.683342 0.000000 21 H 4.682583 4.865867 3.301489 3.846180 1.764969 22 H 3.561038 3.202594 4.574289 4.413201 2.284046 23 H 4.237631 4.794149 5.222672 4.597419 2.967228 21 22 23 21 H 0.000000 22 H 2.617054 0.000000 23 H 2.450497 1.758213 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480312 1.336578 0.175804 2 6 0 2.374517 0.654572 -0.586879 3 6 0 2.278935 -0.757590 -0.691758 4 6 0 1.475624 -1.436905 0.162720 5 6 0 -0.358531 -0.753085 -0.980582 6 6 0 -1.596310 -1.070779 -0.213826 7 8 0 -2.108551 0.139227 0.260794 8 6 0 -1.330668 1.206156 -0.176959 9 6 0 -0.211310 0.591454 -1.011068 10 6 0 0.641703 0.655395 1.260925 11 6 0 1.081765 -0.794801 1.494849 12 1 0 1.492160 2.409203 0.211584 13 1 0 3.062105 1.178267 -1.222604 14 1 0 2.757326 -1.257462 -1.511736 15 1 0 1.375172 -2.503069 0.087029 16 1 0 0.098780 -1.483665 -1.598783 17 8 0 -2.137888 -2.109128 -0.013264 18 8 0 -1.590433 2.351716 -0.002384 19 1 0 0.378123 1.179252 -1.665861 20 1 0 -0.324866 0.568075 0.850603 21 1 0 0.632712 1.241659 2.171376 22 1 0 0.268574 -1.340917 1.955339 23 1 0 1.938667 -0.831825 2.162524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577468 0.8857518 0.6638296 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.3062635031 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000476 -0.003247 0.002541 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.524327294 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030181512 -0.006709644 0.001548757 2 6 -0.011868757 0.002808030 -0.009064267 3 6 -0.017748221 -0.005945403 -0.004724410 4 6 -0.026265001 0.004283992 0.004068763 5 6 0.018846860 0.009126203 0.001881987 6 6 -0.003542722 -0.000647494 0.007435014 7 8 0.002162318 0.003552080 -0.006451336 8 6 0.044865106 0.001191824 0.033826645 9 6 0.056381095 0.001814855 0.018072072 10 6 -0.024451221 -0.008575675 -0.007127440 11 6 0.001032354 0.002250337 0.003044853 12 1 0.006426973 0.000158683 0.003420353 13 1 0.003148729 0.001261106 0.000037409 14 1 -0.000932020 -0.000372395 0.000115965 15 1 0.002558276 -0.000025026 0.000773927 16 1 0.014671475 0.002203172 -0.002679392 17 8 -0.000162660 -0.001817744 -0.002245923 18 8 0.001028505 0.001523125 -0.006272325 19 1 0.023062753 -0.003840955 -0.003243121 20 1 -0.055721948 0.002971075 -0.034376370 21 1 -0.001514611 -0.002638002 0.000274275 22 1 -0.001990969 -0.000680067 -0.000253793 23 1 0.000195198 -0.001892078 0.001938355 ------------------------------------------------------------------- Cartesian Forces: Max 0.056381095 RMS 0.014980992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058191614 RMS 0.008023693 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 --- -0.02948 0.00930 0.01102 0.01277 0.01797 Eigenvalues --- 0.01916 0.02023 0.02263 0.02295 0.02767 Eigenvalues --- 0.02913 0.03080 0.03227 0.03469 0.03873 Eigenvalues --- 0.03923 0.04737 0.04927 0.05282 0.06589 Eigenvalues --- 0.06800 0.07002 0.07492 0.07672 0.07741 Eigenvalues --- 0.08330 0.08979 0.09355 0.09804 0.10283 Eigenvalues --- 0.12501 0.12969 0.14521 0.15117 0.15757 Eigenvalues --- 0.15900 0.16787 0.17593 0.19947 0.22008 Eigenvalues --- 0.24084 0.24996 0.25557 0.27741 0.30431 Eigenvalues --- 0.31996 0.35404 0.35601 0.35711 0.36418 Eigenvalues --- 0.36420 0.36856 0.36870 0.36968 0.36969 Eigenvalues --- 0.38114 0.38332 0.40213 0.43357 0.44257 Eigenvalues --- 0.44558 1.11233 1.112601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D83 D82 D81 1 0.40092 0.34793 0.21602 0.20938 0.19272 D80 D95 D16 D93 D64 1 0.18812 -0.16662 0.16152 -0.16076 -0.16035 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04035 -0.06767 0.01376 -0.02948 2 R2 -0.04886 0.40092 0.00057 0.00930 3 R3 0.01720 -0.00947 0.00668 0.01102 4 R4 0.00057 0.00112 -0.00377 0.01277 5 R5 -0.05003 0.08069 -0.00135 0.01797 6 R6 -0.00011 0.00070 0.00085 0.01916 7 R7 0.03413 -0.06098 0.00229 0.02023 8 R8 -0.00013 0.00071 -0.00050 0.02263 9 R9 -0.00983 0.34793 -0.00350 0.02295 10 R10 0.00827 0.00254 0.00339 0.02767 11 R11 0.00074 0.00025 0.00629 0.02913 12 R12 -0.00326 0.00155 -0.00212 0.03080 13 R13 0.04350 -0.07365 -0.01024 0.03227 14 R14 -0.00131 -0.00500 0.01224 0.03469 15 R15 0.00427 -0.00538 -0.01368 0.03873 16 R16 0.00161 -0.00067 -0.01502 0.03923 17 R17 0.00009 0.00359 -0.00305 0.04737 18 R18 0.01642 -0.00348 0.01696 0.04927 19 R19 0.00123 0.00108 -0.02231 0.05282 20 R20 0.42893 -0.03721 0.01306 0.06589 21 R21 -0.00231 -0.00735 0.02709 0.06800 22 R22 -0.00650 0.00317 -0.00322 0.07002 23 R23 -0.02252 0.00073 0.00685 0.07492 24 R24 -0.00043 -0.00204 0.01126 0.07672 25 R25 -0.00061 0.00114 0.00576 0.07741 26 R26 -0.00153 0.00113 -0.01236 0.08330 27 A1 0.06062 -0.04787 0.02168 0.08979 28 A2 -0.00852 0.00925 0.07233 0.09355 29 A3 -0.00642 0.00253 0.00729 0.09804 30 A4 0.12741 -0.07521 0.03484 0.10283 31 A5 -0.06301 0.02639 0.00886 0.12501 32 A6 -0.01688 0.01319 0.02179 0.12969 33 A7 -0.00812 0.00988 -0.01322 0.14521 34 A8 -0.00545 0.00132 0.01030 0.15117 35 A9 0.00729 -0.00757 -0.00260 0.15757 36 A10 -0.01420 0.00914 0.00240 0.15900 37 A11 0.01168 -0.01196 0.00348 0.16787 38 A12 -0.00194 0.00402 -0.00029 0.17593 39 A13 0.04832 -0.04150 0.00297 0.19947 40 A14 -0.02153 0.01520 -0.00441 0.22008 41 A15 -0.00853 0.01308 -0.00249 0.24084 42 A16 0.06840 -0.03912 0.00141 0.24996 43 A17 0.00912 -0.03293 0.00120 0.25557 44 A18 -0.01334 0.01095 0.00629 0.27741 45 A19 -0.00491 -0.02372 -0.00347 0.30431 46 A20 0.03229 -0.03230 -0.00384 0.31996 47 A21 0.09426 -0.07941 -0.00028 0.35404 48 A22 -0.00718 0.01461 -0.00004 0.35601 49 A23 -0.01617 0.00972 -0.00101 0.35711 50 A24 -0.01727 0.01932 0.00033 0.36418 51 A25 0.00815 -0.00877 0.00021 0.36420 52 A26 0.00017 -0.00042 -0.00676 0.36856 53 A27 -0.00853 0.00925 0.00013 0.36870 54 A28 0.00414 -0.00795 0.00017 0.36968 55 A29 0.00111 -0.00540 0.00023 0.36969 56 A30 0.00681 -0.00150 -0.00141 0.38114 57 A31 -0.03796 0.05355 -0.00252 0.38332 58 A32 -0.01094 0.00493 -0.01104 0.40213 59 A33 0.06571 -0.03117 -0.00008 0.43357 60 A34 0.00013 -0.00354 0.00383 0.44257 61 A35 -0.05783 0.00633 -0.00094 0.44558 62 A36 0.01141 -0.03656 0.00307 1.11233 63 A37 0.15304 -0.09891 0.00261 1.11260 64 A38 -0.00753 0.00804 0.000001000.00000 65 A39 -0.00790 0.01650 0.000001000.00000 66 A40 -0.01689 0.01236 0.000001000.00000 67 A41 0.00440 -0.00837 0.000001000.00000 68 A42 -0.01126 0.00441 0.000001000.00000 69 A43 -0.00029 -0.00116 0.000001000.00000 70 A44 -0.03630 0.01414 0.000001000.00000 71 A45 0.01827 0.00455 0.000001000.00000 72 A46 0.02174 -0.01312 0.000001000.00000 73 A47 -0.00860 0.01437 0.000001000.00000 74 A48 0.00200 0.01032 0.000001000.00000 75 A49 -0.00205 -0.01461 0.000001000.00000 76 A50 -0.00544 0.01068 0.000001000.00000 77 A51 0.00995 -0.01799 0.000001000.00000 78 A52 0.00446 -0.00322 0.000001000.00000 79 A53 -0.09148 0.10302 0.000001000.00000 80 D1 -0.02055 -0.01786 0.000001000.00000 81 D2 -0.06664 0.00851 0.000001000.00000 82 D3 0.17036 -0.13870 0.000001000.00000 83 D4 0.12427 -0.11233 0.000001000.00000 84 D5 0.01649 -0.01794 0.000001000.00000 85 D6 -0.02959 0.00843 0.000001000.00000 86 D7 -0.00039 0.01927 0.000001000.00000 87 D8 -0.02258 0.01065 0.000001000.00000 88 D9 -0.04610 0.03504 0.000001000.00000 89 D10 0.03165 -0.00647 0.000001000.00000 90 D11 0.00945 -0.01509 0.000001000.00000 91 D12 -0.01407 0.00930 0.000001000.00000 92 D13 0.00319 0.00639 0.000001000.00000 93 D14 -0.01901 -0.00223 0.000001000.00000 94 D15 -0.04253 0.02216 0.000001000.00000 95 D16 -0.20410 0.16152 0.000001000.00000 96 D17 -0.15745 0.14641 0.000001000.00000 97 D18 -0.17657 0.16013 0.000001000.00000 98 D19 -0.04576 0.05241 0.000001000.00000 99 D20 0.00089 0.03729 0.000001000.00000 100 D21 -0.01824 0.05101 0.000001000.00000 101 D22 -0.05956 0.04846 0.000001000.00000 102 D23 -0.01292 0.03335 0.000001000.00000 103 D24 -0.03204 0.04707 0.000001000.00000 104 D25 0.02549 -0.01868 0.000001000.00000 105 D26 -0.01762 -0.00692 0.000001000.00000 106 D27 0.07195 -0.04539 0.000001000.00000 107 D28 0.02884 -0.03363 0.000001000.00000 108 D29 -0.05448 0.06308 0.000001000.00000 109 D30 -0.15896 0.13049 0.000001000.00000 110 D31 -0.01564 0.00118 0.000001000.00000 111 D32 -0.01162 0.05223 0.000001000.00000 112 D33 -0.11610 0.11964 0.000001000.00000 113 D34 0.02722 -0.00967 0.000001000.00000 114 D35 0.00652 0.00854 0.000001000.00000 115 D36 0.01293 -0.00163 0.000001000.00000 116 D37 -0.00277 0.01742 0.000001000.00000 117 D38 -0.00417 0.01582 0.000001000.00000 118 D39 0.00224 0.00564 0.000001000.00000 119 D40 -0.01347 0.02469 0.000001000.00000 120 D41 0.00295 0.00895 0.000001000.00000 121 D42 0.00936 -0.00123 0.000001000.00000 122 D43 -0.00635 0.01782 0.000001000.00000 123 D44 0.10670 -0.08966 0.000001000.00000 124 D45 0.09565 -0.06052 0.000001000.00000 125 D46 0.10101 -0.06732 0.000001000.00000 126 D47 0.01476 -0.02145 0.000001000.00000 127 D48 0.00371 0.00769 0.000001000.00000 128 D49 0.00906 0.00090 0.000001000.00000 129 D50 -0.03053 0.03548 0.000001000.00000 130 D51 -0.04158 0.06462 0.000001000.00000 131 D52 -0.03623 0.05783 0.000001000.00000 132 D53 0.01264 -0.03137 0.000001000.00000 133 D54 0.00353 -0.02867 0.000001000.00000 134 D55 -0.01916 0.01097 0.000001000.00000 135 D56 -0.02827 0.01367 0.000001000.00000 136 D57 0.11838 -0.13723 0.000001000.00000 137 D58 0.10927 -0.13453 0.000001000.00000 138 D59 -0.00719 -0.00235 0.000001000.00000 139 D60 0.01118 0.03375 0.000001000.00000 140 D61 0.15044 -0.12389 0.000001000.00000 141 D62 -0.00011 -0.03881 0.000001000.00000 142 D63 0.01827 -0.00270 0.000001000.00000 143 D64 0.15752 -0.16035 0.000001000.00000 144 D65 -0.15145 0.12264 0.000001000.00000 145 D66 -0.13308 0.15875 0.000001000.00000 146 D67 0.00618 0.00110 0.000001000.00000 147 D68 0.01197 -0.01612 0.000001000.00000 148 D69 0.01999 -0.01839 0.000001000.00000 149 D70 -0.00047 0.01320 0.000001000.00000 150 D71 -0.03201 -0.00658 0.000001000.00000 151 D72 -0.05715 0.02599 0.000001000.00000 152 D73 0.04957 0.00029 0.000001000.00000 153 D74 -0.01156 -0.00624 0.000001000.00000 154 D75 -0.13719 0.13851 0.000001000.00000 155 D76 0.08152 0.02171 0.000001000.00000 156 D77 0.02040 0.01517 0.000001000.00000 157 D78 -0.10524 0.15993 0.000001000.00000 158 D79 -0.02962 0.04337 0.000001000.00000 159 D80 -0.15526 0.18812 0.000001000.00000 160 D81 -0.21394 0.19272 0.000001000.00000 161 D82 -0.21092 0.20938 0.000001000.00000 162 D83 -0.22434 0.21602 0.000001000.00000 163 D84 0.07312 -0.05555 0.000001000.00000 164 D85 0.07944 -0.08394 0.000001000.00000 165 D86 0.07134 -0.07578 0.000001000.00000 166 D87 0.04224 -0.04645 0.000001000.00000 167 D88 0.04856 -0.07484 0.000001000.00000 168 D89 0.04047 -0.06668 0.000001000.00000 169 D90 0.05537 -0.05086 0.000001000.00000 170 D91 0.06170 -0.07926 0.000001000.00000 171 D92 0.05360 -0.07109 0.000001000.00000 172 D93 0.18696 -0.16076 0.000001000.00000 173 D94 0.20286 -0.15950 0.000001000.00000 174 D95 0.19157 -0.16662 0.000001000.00000 RFO step: Lambda0=5.425922831D-03 Lambda=-7.03697418D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.03683526 RMS(Int)= 0.00246067 Iteration 2 RMS(Cart)= 0.00274112 RMS(Int)= 0.00050673 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00050669 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56782 -0.00655 0.00000 0.00840 0.00866 2.57648 R2 4.15115 0.05249 0.00000 0.06639 0.06670 4.21784 R3 2.89366 0.00546 0.00000 0.01598 0.01671 2.91038 R4 2.02822 0.00035 0.00000 0.00012 0.00012 2.02834 R5 2.68204 -0.00110 0.00000 -0.02119 -0.02138 2.66066 R6 2.02755 0.00028 0.00000 0.00021 0.00021 2.02775 R7 2.56120 -0.00750 0.00000 0.00229 0.00184 2.56304 R8 2.02747 0.00021 0.00000 0.00012 0.00012 2.02759 R9 4.28384 0.04494 0.00000 0.07094 0.07027 4.35411 R10 2.89195 0.00265 0.00000 0.00248 0.00253 2.89449 R11 2.02873 0.00015 0.00000 0.00008 0.00008 2.02881 R12 2.81623 -0.00187 0.00000 -0.00316 -0.00339 2.81284 R13 2.55665 -0.00499 0.00000 0.01291 0.01333 2.56998 R14 2.00440 -0.00398 0.00000 -0.00410 -0.00410 2.00030 R15 2.64006 0.00520 0.00000 0.00516 0.00454 2.64459 R16 2.24528 0.00251 0.00000 0.00134 0.00134 2.24662 R17 2.62874 0.00139 0.00000 -0.00055 -0.00072 2.62802 R18 2.88241 -0.00398 0.00000 -0.00806 -0.00918 2.87324 R19 2.24413 0.00315 0.00000 0.00124 0.00124 2.24537 R20 2.97274 0.05819 0.00000 0.23303 0.23374 3.20648 R21 2.00141 -0.00552 0.00000 -0.00552 -0.00552 1.99589 R22 2.89778 -0.00566 0.00000 -0.00856 -0.00810 2.88968 R23 1.99117 0.00024 0.00000 -0.00104 -0.00025 1.99092 R24 2.04642 -0.00100 0.00000 -0.00078 -0.00078 2.04564 R25 2.04543 -0.00005 0.00000 -0.00037 -0.00037 2.04505 R26 2.05402 -0.00028 0.00000 -0.00062 -0.00062 2.05340 A1 1.60406 0.00478 0.00000 0.03121 0.03094 1.63500 A2 2.13515 0.00050 0.00000 -0.00201 -0.00396 2.13119 A3 2.10952 -0.00017 0.00000 -0.00730 -0.00747 2.10205 A4 1.37989 0.00973 0.00000 0.06181 0.06249 1.44238 A5 1.94497 -0.00915 0.00000 -0.03880 -0.03857 1.90640 A6 2.01197 -0.00168 0.00000 -0.00431 -0.00405 2.00792 A7 2.09042 0.00074 0.00000 -0.00004 0.00008 2.09050 A8 2.10518 -0.00178 0.00000 -0.00525 -0.00537 2.09981 A9 2.07719 0.00088 0.00000 0.00295 0.00283 2.08002 A10 2.08522 -0.00155 0.00000 -0.01051 -0.01128 2.07394 A11 2.08291 0.00077 0.00000 0.00594 0.00618 2.08909 A12 2.10901 0.00047 0.00000 0.00191 0.00213 2.11114 A13 1.58119 0.00293 0.00000 0.02594 0.02586 1.60705 A14 2.08408 -0.00002 0.00000 -0.00818 -0.00961 2.07447 A15 2.10456 -0.00023 0.00000 -0.00532 -0.00549 2.09906 A16 1.67520 0.00511 0.00000 0.03271 0.03311 1.70831 A17 1.76024 -0.00323 0.00000 -0.00387 -0.00382 1.75642 A18 2.04202 -0.00137 0.00000 -0.00538 -0.00555 2.03647 A19 1.92647 -0.00668 0.00000 -0.01447 -0.01467 1.91180 A20 1.79580 0.00360 0.00000 0.02018 0.02023 1.81602 A21 1.30501 0.00600 0.00000 0.04330 0.04360 1.34861 A22 1.89002 0.00021 0.00000 -0.00333 -0.00315 1.88687 A23 2.10730 -0.00146 0.00000 -0.00908 -0.00955 2.09775 A24 2.24524 0.00002 0.00000 -0.00429 -0.00574 2.23951 A25 1.86993 0.00031 0.00000 0.00399 0.00383 1.87376 A26 2.28067 0.00098 0.00000 0.00135 0.00143 2.28210 A27 2.13227 -0.00129 0.00000 -0.00535 -0.00527 2.12700 A28 1.93088 -0.00387 0.00000 -0.00608 -0.00618 1.92470 A29 1.84768 0.00115 0.00000 0.00720 0.00775 1.85543 A30 2.17887 -0.00303 0.00000 -0.01018 -0.01073 2.16815 A31 1.41099 -0.00095 0.00000 -0.01988 -0.01960 1.39140 A32 2.25192 0.00186 0.00000 0.00360 0.00359 2.25551 A33 1.29172 0.00761 0.00000 0.03220 0.03181 1.32353 A34 2.02096 -0.00514 0.00000 -0.01381 -0.01412 2.00684 A35 1.99185 -0.01324 0.00000 -0.04724 -0.04715 1.94470 A36 1.70416 -0.00282 0.00000 0.00068 0.00017 1.70433 A37 1.28409 0.01513 0.00000 0.08341 0.08388 1.36797 A38 1.88423 0.00205 0.00000 -0.00246 -0.00298 1.88126 A39 2.24728 -0.00205 0.00000 -0.00167 -0.00101 2.24627 A40 2.12098 -0.00017 0.00000 -0.00774 -0.00905 2.11193 A41 1.95157 -0.00250 0.00000 -0.00680 -0.00786 1.94371 A42 1.83723 -0.00432 0.00000 -0.02024 -0.01998 1.81724 A43 1.93853 0.00206 0.00000 0.01353 0.01398 1.95251 A44 1.81758 -0.00127 0.00000 -0.01110 -0.01019 1.80739 A45 1.96721 0.00277 0.00000 0.01131 0.01134 1.97856 A46 1.94405 0.00261 0.00000 0.00975 0.00876 1.95281 A47 1.91545 0.00054 0.00000 -0.00111 -0.00101 1.91444 A48 1.93049 0.00112 0.00000 0.00187 0.00216 1.93265 A49 1.89390 -0.00301 0.00000 -0.00883 -0.00918 1.88472 A50 1.90334 -0.00111 0.00000 -0.00450 -0.00461 1.89873 A51 1.93067 0.00277 0.00000 0.01392 0.01398 1.94466 A52 1.88996 -0.00028 0.00000 -0.00120 -0.00118 1.88877 A53 2.51030 0.00246 0.00000 -0.02210 -0.02261 2.48769 D1 -1.03110 -0.00693 0.00000 -0.02325 -0.02348 -1.05458 D2 1.95451 -0.00798 0.00000 -0.04043 -0.04048 1.91403 D3 0.33463 0.00764 0.00000 0.07031 0.07020 0.40483 D4 -2.96295 0.00659 0.00000 0.05314 0.05321 -2.90975 D5 -3.06412 0.00095 0.00000 0.00487 0.00468 -3.05943 D6 -0.07851 -0.00010 0.00000 -0.01230 -0.01231 -0.09082 D7 1.08222 0.00032 0.00000 0.00232 0.00284 1.08507 D8 3.06556 -0.00340 0.00000 -0.01630 -0.01577 3.04979 D9 -1.11114 -0.00312 0.00000 -0.02614 -0.02440 -1.13555 D10 -1.05740 0.00162 0.00000 0.01607 0.01455 -1.04284 D11 0.92595 -0.00210 0.00000 -0.00256 -0.00406 0.92189 D12 3.03243 -0.00182 0.00000 -0.01239 -0.01269 3.01973 D13 -3.03028 -0.00031 0.00000 -0.00227 -0.00256 -3.03284 D14 -1.04693 -0.00404 0.00000 -0.02089 -0.02118 -1.06811 D15 1.05955 -0.00376 0.00000 -0.03073 -0.02981 1.02973 D16 0.14069 -0.00971 0.00000 -0.08572 -0.08555 0.05513 D17 -1.82207 -0.00471 0.00000 -0.05853 -0.05966 -1.88173 D18 2.35489 -0.00635 0.00000 -0.06530 -0.06546 2.28943 D19 1.62914 0.00228 0.00000 -0.00725 -0.00786 1.62128 D20 -0.33363 0.00727 0.00000 0.01994 0.01804 -0.31559 D21 -2.43985 0.00564 0.00000 0.01317 0.01224 -2.42761 D22 -2.75707 -0.00355 0.00000 -0.02323 -0.02284 -2.77991 D23 1.56335 0.00144 0.00000 0.00396 0.00306 1.56641 D24 -0.54287 -0.00020 0.00000 -0.00281 -0.00274 -0.54561 D25 -0.22476 0.00215 0.00000 0.01770 0.01777 -0.20698 D26 2.79994 -0.00080 0.00000 -0.00784 -0.00774 2.79220 D27 3.07032 0.00342 0.00000 0.03533 0.03531 3.10563 D28 -0.18817 0.00047 0.00000 0.00978 0.00979 -0.17837 D29 1.32302 -0.00044 0.00000 -0.02613 -0.02597 1.29705 D30 -0.37361 -0.00799 0.00000 -0.07788 -0.07768 -0.45129 D31 3.12065 -0.00247 0.00000 -0.01564 -0.01558 3.10506 D32 -1.69989 0.00254 0.00000 -0.00045 -0.00038 -1.70027 D33 2.88667 -0.00500 0.00000 -0.05220 -0.05209 2.83458 D34 0.09774 0.00051 0.00000 0.01004 0.01000 0.10774 D35 -2.94818 0.00149 0.00000 0.00694 0.00666 -2.94152 D36 -0.93460 0.00074 0.00000 0.00738 0.00705 -0.92755 D37 1.28173 0.00064 0.00000 0.00306 0.00335 1.28508 D38 -0.85973 0.00221 0.00000 0.00431 0.00406 -0.85567 D39 1.15385 0.00145 0.00000 0.00476 0.00445 1.15830 D40 -2.91301 0.00136 0.00000 0.00043 0.00075 -2.91225 D41 1.21728 0.00146 0.00000 0.00690 0.00674 1.22403 D42 -3.05232 0.00071 0.00000 0.00735 0.00713 -3.04519 D43 -0.83600 0.00061 0.00000 0.00302 0.00343 -0.83256 D44 0.80887 0.00578 0.00000 0.05733 0.05714 0.86601 D45 2.90970 0.00546 0.00000 0.05221 0.05213 2.96183 D46 -1.30268 0.00393 0.00000 0.04645 0.04636 -1.25633 D47 -0.83305 -0.00053 0.00000 0.00977 0.00995 -0.82310 D48 1.26778 -0.00085 0.00000 0.00465 0.00494 1.27271 D49 -2.94460 -0.00238 0.00000 -0.00111 -0.00084 -2.94544 D50 -2.67298 0.00068 0.00000 -0.00268 -0.00271 -2.67568 D51 -0.57215 0.00036 0.00000 -0.00780 -0.00772 -0.57987 D52 1.49866 -0.00117 0.00000 -0.01356 -0.01349 1.48517 D53 1.89337 -0.00042 0.00000 0.00531 0.00533 1.89869 D54 -1.27552 -0.00043 0.00000 0.00495 0.00498 -1.27054 D55 -0.06015 -0.00141 0.00000 -0.00942 -0.00943 -0.06957 D56 3.05415 -0.00142 0.00000 -0.00978 -0.00977 3.04438 D57 -2.92431 0.00263 0.00000 0.04655 0.04653 -2.87779 D58 0.18999 0.00262 0.00000 0.04618 0.04618 0.23617 D59 -0.10839 0.00026 0.00000 -0.00521 -0.00507 -0.11345 D60 -1.98210 0.00881 0.00000 0.01803 0.01814 -1.96396 D61 1.42458 0.00940 0.00000 0.06943 0.06985 1.49443 D62 1.93128 -0.00548 0.00000 -0.01323 -0.01326 1.91802 D63 0.05756 0.00307 0.00000 0.01001 0.00995 0.06752 D64 -2.81893 0.00366 0.00000 0.06141 0.06166 -2.75728 D65 -1.51646 -0.01024 0.00000 -0.07598 -0.07590 -1.59236 D66 2.89301 -0.00169 0.00000 -0.05273 -0.05269 2.84032 D67 0.01651 -0.00110 0.00000 -0.00133 -0.00098 0.01553 D68 0.03693 -0.00104 0.00000 0.00466 0.00473 0.04166 D69 -3.08021 -0.00107 0.00000 0.00488 0.00493 -3.07528 D70 -0.00295 0.00274 0.00000 0.00149 0.00144 -0.00151 D71 3.04244 0.00263 0.00000 0.00823 0.00826 3.05070 D72 -1.23121 -0.00479 0.00000 -0.02402 -0.02355 -1.25477 D73 -2.10378 0.01152 0.00000 0.04512 0.04524 -2.05854 D74 -0.03576 -0.00364 0.00000 -0.00741 -0.00734 -0.04311 D75 2.86380 -0.00455 0.00000 -0.05332 -0.05291 2.81089 D76 1.13945 0.01200 0.00000 0.03901 0.03902 1.17847 D77 -3.07571 -0.00316 0.00000 -0.01352 -0.01357 -3.08928 D78 -0.17614 -0.00407 0.00000 -0.05942 -0.05914 -0.23528 D79 1.27872 -0.00231 0.00000 -0.02015 -0.01986 1.25886 D80 -2.10490 -0.00323 0.00000 -0.06605 -0.06543 -2.17033 D81 3.11370 -0.00220 0.00000 -0.05089 -0.05066 3.06304 D82 1.20213 -0.00170 0.00000 -0.05703 -0.05692 1.14520 D83 -0.99850 -0.00674 0.00000 -0.07360 -0.07311 -1.07161 D84 -0.64789 0.00453 0.00000 0.02791 0.02809 -0.61980 D85 -2.76512 0.00352 0.00000 0.02913 0.02896 -2.73616 D86 1.44133 0.00289 0.00000 0.02500 0.02485 1.46618 D87 1.32713 -0.00230 0.00000 -0.00473 -0.00379 1.32334 D88 -0.79010 -0.00331 0.00000 -0.00351 -0.00292 -0.79302 D89 -2.86683 -0.00394 0.00000 -0.00765 -0.00704 -2.87387 D90 -2.84647 0.00157 0.00000 0.00616 0.00646 -2.84001 D91 1.31949 0.00056 0.00000 0.00738 0.00733 1.32681 D92 -0.75725 -0.00008 0.00000 0.00324 0.00321 -0.75403 D93 -0.47735 0.00442 0.00000 0.05032 0.04959 -0.42776 D94 -2.53293 0.00963 0.00000 0.07151 0.07085 -2.46208 D95 1.62525 0.00568 0.00000 0.05951 0.05882 1.68406 Item Value Threshold Converged? Maximum Force 0.058192 0.000450 NO RMS Force 0.008024 0.000300 NO Maximum Displacement 0.244719 0.001800 NO RMS Displacement 0.038421 0.001200 NO Predicted change in Energy=-3.151350D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347782 0.760145 -0.511910 2 6 0 0.016606 0.096514 0.632126 3 6 0 0.043403 -1.310975 0.656738 4 6 0 0.160349 -1.983450 -0.515291 5 6 0 2.391419 -1.438996 -0.701709 6 6 0 2.875618 -1.783757 -2.066369 7 8 0 3.087933 -0.581363 -2.750220 8 6 0 2.829929 0.500193 -1.914949 9 6 0 2.412570 -0.085087 -0.575161 10 6 0 0.248050 0.099530 -1.899557 11 6 0 -0.327524 -1.313915 -1.803622 12 1 0 0.404110 1.831969 -0.521909 13 1 0 -0.109244 0.633494 1.552578 14 1 0 0.104126 -1.825107 1.596534 15 1 0 0.216892 -3.055548 -0.520728 16 1 0 2.392851 -2.169786 0.064055 17 8 0 3.100018 -2.838553 -2.566805 18 8 0 3.016423 1.634929 -2.213964 19 1 0 2.447185 0.495309 0.306572 20 1 0 1.250700 -0.060679 -2.180608 21 1 0 -0.274339 0.728514 -2.608997 22 1 0 -0.012503 -1.878211 -2.671652 23 1 0 -1.413860 -1.299522 -1.783684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363415 0.000000 3 C 2.397483 1.407960 0.000000 4 C 2.749992 2.379807 1.356301 0.000000 5 C 3.008105 3.126762 2.715685 2.304095 0.000000 6 C 3.908674 4.357894 3.957306 3.133433 1.488491 7 O 3.783927 4.618748 4.626971 3.941003 2.327459 8 C 2.863066 3.816455 4.202217 3.905660 2.329098 9 C 2.231987 2.689083 2.938253 2.946161 1.359975 10 C 1.540105 2.542241 2.926781 2.502536 2.897574 11 C 2.535012 2.835595 2.488165 1.531696 2.936411 12 H 1.073349 2.119849 3.376006 3.823203 3.831571 13 H 2.118260 1.073041 2.146343 3.346216 3.953522 14 H 3.344911 2.151830 1.072956 2.118499 3.265380 15 H 3.817948 3.362244 2.111885 1.073602 2.715614 16 H 3.619190 3.332471 2.570746 2.313964 1.058513 17 O 4.974739 5.324961 4.697619 3.685317 2.437100 18 O 3.283882 4.412012 5.075247 4.912771 3.482321 19 H 2.268819 2.484499 3.027118 3.471213 2.182035 20 H 2.067260 3.075576 3.327362 2.767524 2.321237 21 H 2.187650 3.314959 3.863354 3.453594 3.929646 22 H 3.428588 3.849070 3.376842 2.165836 3.138857 23 H 2.993831 3.135488 2.842430 2.134177 3.958569 6 7 8 9 10 6 C 0.000000 7 O 1.399458 0.000000 8 C 2.289420 1.390686 0.000000 9 C 2.307291 2.330941 1.520451 0.000000 10 C 3.237084 3.041740 2.612827 2.544259 0.000000 11 C 3.248062 3.619120 3.643198 3.244572 1.529155 12 H 4.644048 4.241750 3.098190 2.777021 2.218921 13 H 5.277242 5.496535 4.547554 3.376859 3.511412 14 H 4.593444 5.417035 5.016725 3.615639 3.993444 15 H 3.327955 4.397170 4.627646 3.694266 3.443350 16 H 2.218285 3.305506 3.352056 2.180586 3.688596 17 O 1.188859 2.264662 3.412490 3.467103 4.148648 18 O 3.424767 2.281367 1.188199 2.451279 3.181225 19 H 3.317912 3.303598 2.254256 1.056177 3.140038 20 H 2.371162 1.992736 1.696796 1.981917 1.053548 21 H 4.065487 3.611177 3.189093 3.466687 1.082505 22 H 2.952377 3.361650 3.782700 3.673084 2.139037 23 H 4.325970 4.660052 4.611502 4.192487 2.175481 11 12 13 14 15 11 C 0.000000 12 H 3.474861 0.000000 13 H 3.886402 2.450178 0.000000 14 H 3.465357 4.236979 2.468233 0.000000 15 H 2.230581 4.891101 4.244289 2.451428 0.000000 16 H 3.408985 4.506937 4.041603 2.775888 2.421021 17 O 3.828187 5.767434 6.270869 5.228368 3.542024 18 O 4.477281 3.118662 4.995949 5.913816 5.718829 19 H 3.927495 2.578215 2.847271 3.540940 4.274016 20 H 2.050246 2.655204 4.033361 4.323729 3.576758 21 H 2.196127 2.456388 4.165933 4.934644 4.349863 22 H 1.082195 4.308178 4.915500 4.270109 2.462767 23 H 1.086614 3.834491 4.070530 3.742511 2.708881 16 17 18 19 20 16 H 0.000000 17 O 2.805132 0.000000 18 O 4.478177 4.488154 0.000000 19 H 2.676657 4.449396 2.824158 0.000000 20 H 3.285019 3.359421 2.448260 2.815450 0.000000 21 H 4.760174 4.910401 3.436096 3.995200 1.769771 22 H 3.654427 3.258993 4.661118 4.533594 2.267207 23 H 4.320017 4.832907 5.331375 4.743232 2.965158 21 22 23 21 H 0.000000 22 H 2.620592 0.000000 23 H 2.468316 1.757035 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435159 1.358798 0.170288 2 6 0 2.362234 0.722129 -0.600481 3 6 0 2.327303 -0.680230 -0.720986 4 6 0 1.530757 -1.389021 0.117275 5 6 0 -0.372773 -0.738004 -1.005935 6 6 0 -1.573129 -1.108055 -0.207303 7 8 0 -2.123035 0.077335 0.293630 8 6 0 -1.402217 1.174587 -0.165138 9 6 0 -0.288859 0.618979 -1.038925 10 6 0 0.687418 0.642676 1.310453 11 6 0 1.181537 -0.793911 1.484748 12 1 0 1.404827 2.430981 0.210044 13 1 0 3.015482 1.285864 -1.238358 14 1 0 2.820300 -1.155181 -1.547188 15 1 0 1.460713 -2.456256 0.023871 16 1 0 0.061653 -1.438708 -1.669816 17 8 0 -2.069483 -2.167848 0.002122 18 8 0 -1.706432 2.305472 0.035781 19 1 0 0.212693 1.232843 -1.736870 20 1 0 -0.291931 0.523821 0.940704 21 1 0 0.705484 1.217118 2.227790 22 1 0 0.405534 -1.373237 1.967807 23 1 0 2.072273 -0.834608 2.105767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2479996 0.8629892 0.6551369 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7959572557 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.006785 -0.008511 -0.015956 Ang= -2.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.553995603 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028134493 -0.005137137 -0.002393730 2 6 -0.004193026 0.010600002 -0.007533694 3 6 -0.009071145 -0.009420237 -0.006493793 4 6 -0.024226129 -0.001039079 0.001602247 5 6 0.015014018 0.014467952 0.001945310 6 6 -0.003900125 -0.001706205 0.002720833 7 8 -0.001200838 0.002419193 -0.002248625 8 6 0.033814082 0.000749466 0.028325233 9 6 0.034181122 -0.003476882 0.005348525 10 6 -0.009878299 -0.007403707 0.005824687 11 6 0.001413697 -0.000539716 0.001783524 12 1 0.006334106 0.000248587 0.003208787 13 1 0.003410000 0.001174309 0.000209492 14 1 -0.000671542 -0.000200355 0.000027268 15 1 0.003092162 -0.000148673 0.000543116 16 1 0.009401544 0.000253897 -0.000153886 17 8 -0.000405868 -0.001177615 -0.000943791 18 8 -0.000594851 0.000821006 -0.005033225 19 1 0.013909903 -0.000798352 0.000784127 20 1 -0.035892897 0.004673206 -0.030643851 21 1 -0.000874211 -0.002057354 0.001603910 22 1 -0.001895737 -0.001364340 -0.000002148 23 1 0.000368527 -0.000937966 0.001519683 ------------------------------------------------------------------- Cartesian Forces: Max 0.035892897 RMS 0.010960457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037630862 RMS 0.005207301 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03081 0.00925 0.01057 0.01184 0.01810 Eigenvalues --- 0.01928 0.01972 0.02134 0.02293 0.02843 Eigenvalues --- 0.03019 0.03152 0.03367 0.03592 0.03909 Eigenvalues --- 0.04385 0.04728 0.05047 0.05871 0.06627 Eigenvalues --- 0.06955 0.07101 0.07362 0.07678 0.07728 Eigenvalues --- 0.08079 0.08755 0.09691 0.09903 0.10470 Eigenvalues --- 0.12532 0.12631 0.14461 0.14995 0.15695 Eigenvalues --- 0.15853 0.16800 0.17651 0.19992 0.22295 Eigenvalues --- 0.24135 0.25002 0.25577 0.28015 0.30455 Eigenvalues --- 0.32240 0.35404 0.35601 0.35717 0.36419 Eigenvalues --- 0.36421 0.36869 0.36966 0.36968 0.36979 Eigenvalues --- 0.38249 0.38405 0.40211 0.43561 0.44422 Eigenvalues --- 0.44633 1.11233 1.112591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D83 D82 D81 1 0.42627 0.38365 0.19939 0.19692 0.18852 D80 D18 D16 D64 D95 1 0.16655 0.16522 0.16366 -0.15680 -0.15518 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04087 -0.07395 0.01521 -0.03081 2 R2 -0.04616 0.42627 0.00226 0.00925 3 R3 0.02071 -0.01184 0.00964 0.01057 4 R4 0.00073 0.00159 0.00583 0.01184 5 R5 -0.04889 0.08726 0.00487 0.01810 6 R6 -0.00010 0.00101 0.00202 0.01928 7 R7 0.03250 -0.06513 0.00799 0.01972 8 R8 -0.00014 0.00070 -0.00813 0.02134 9 R9 -0.01686 0.38365 0.00162 0.02293 10 R10 0.00741 -0.00067 -0.00018 0.02843 11 R11 0.00084 0.00052 -0.00267 0.03019 12 R12 -0.00210 0.00090 -0.00165 0.03152 13 R13 0.04460 -0.07837 0.00783 0.03367 14 R14 -0.00127 -0.00323 -0.00606 0.03592 15 R15 0.00443 -0.00490 -0.00524 0.03909 16 R16 0.00165 -0.00056 -0.00307 0.04385 17 R17 -0.00038 0.00285 -0.00376 0.04728 18 R18 0.00992 -0.00985 0.00055 0.05047 19 R19 0.00135 0.00134 0.00654 0.05871 20 R20 0.43256 0.00331 -0.01553 0.06627 21 R21 -0.00235 -0.00355 0.01499 0.06955 22 R22 -0.00634 0.00603 -0.00480 0.07101 23 R23 -0.01812 0.00140 -0.00917 0.07362 24 R24 -0.00059 -0.00379 0.01236 0.07678 25 R25 -0.00054 0.00136 0.00002 0.07728 26 R26 -0.00158 0.00086 0.02085 0.08079 27 A1 0.06015 -0.04992 0.02008 0.08755 28 A2 -0.01809 0.01198 0.02091 0.09691 29 A3 -0.00902 0.00153 -0.01061 0.09903 30 A4 0.12890 -0.07157 0.03644 0.10470 31 A5 -0.06112 0.01578 0.01542 0.12532 32 A6 -0.01339 0.02033 0.00283 0.12631 33 A7 -0.00754 0.01241 -0.01017 0.14461 34 A8 -0.00591 -0.00224 0.00917 0.14995 35 A9 0.00774 -0.00722 0.00021 0.15695 36 A10 -0.01700 0.01271 0.00040 0.15853 37 A11 0.01280 -0.01424 0.00102 0.16800 38 A12 -0.00062 0.00176 -0.00043 0.17651 39 A13 0.04974 -0.04531 -0.00047 0.19992 40 A14 -0.02696 0.01518 -0.00087 0.22295 41 A15 -0.01029 0.01593 -0.00141 0.24135 42 A16 0.06825 -0.03654 -0.00077 0.25002 43 A17 0.00926 -0.03427 0.00091 0.25577 44 A18 -0.01426 0.01591 0.00294 0.28015 45 A19 -0.00629 -0.03264 -0.00187 0.30455 46 A20 0.03277 -0.02412 -0.00270 0.32240 47 A21 0.09706 -0.07642 -0.00022 0.35404 48 A22 -0.00798 0.01621 0.00004 0.35601 49 A23 -0.01856 0.01231 -0.00102 0.35717 50 A24 -0.02286 0.02237 0.00026 0.36419 51 A25 0.00807 -0.01082 0.00030 0.36421 52 A26 -0.00008 0.00006 -0.00052 0.36869 53 A27 -0.00814 0.01074 0.00119 0.36966 54 A28 0.00216 -0.00907 0.00015 0.36968 55 A29 0.00414 -0.00396 -0.00169 0.36979 56 A30 0.00182 -0.00349 -0.00074 0.38249 57 A31 -0.03101 0.03492 -0.00111 0.38405 58 A32 -0.00777 0.00739 -0.00676 0.40211 59 A33 0.06102 -0.02641 -0.00169 0.43561 60 A34 -0.01062 -0.00658 -0.00448 0.44422 61 A35 -0.05887 0.00057 0.00341 0.44633 62 A36 0.01292 -0.03763 0.00185 1.11233 63 A37 0.15427 -0.08848 0.00136 1.11259 64 A38 -0.00768 0.00853 0.000001000.00000 65 A39 -0.00931 0.02088 0.000001000.00000 66 A40 -0.02199 0.01256 0.000001000.00000 67 A41 0.00152 -0.00399 0.000001000.00000 68 A42 -0.01055 0.00047 0.000001000.00000 69 A43 0.00160 -0.00422 0.000001000.00000 70 A44 -0.03172 0.01453 0.000001000.00000 71 A45 0.01646 0.00611 0.000001000.00000 72 A46 0.01854 -0.01241 0.000001000.00000 73 A47 -0.00728 0.01371 0.000001000.00000 74 A48 0.00232 0.00994 0.000001000.00000 75 A49 -0.00417 -0.01752 0.000001000.00000 76 A50 -0.00504 0.01295 0.000001000.00000 77 A51 0.01158 -0.01517 0.000001000.00000 78 A52 0.00289 -0.00427 0.000001000.00000 79 A53 -0.08886 0.09721 0.000001000.00000 80 D1 -0.02275 -0.02529 0.000001000.00000 81 D2 -0.06007 -0.00636 0.000001000.00000 82 D3 0.16707 -0.14102 0.000001000.00000 83 D4 0.12975 -0.12208 0.000001000.00000 84 D5 0.01352 -0.01109 0.000001000.00000 85 D6 -0.02380 0.00785 0.000001000.00000 86 D7 -0.00041 0.02071 0.000001000.00000 87 D8 -0.02095 0.01233 0.000001000.00000 88 D9 -0.03997 0.02801 0.000001000.00000 89 D10 0.02517 0.00269 0.000001000.00000 90 D11 0.00463 -0.00569 0.000001000.00000 91 D12 -0.01439 0.01000 0.000001000.00000 92 D13 -0.00159 0.00415 0.000001000.00000 93 D14 -0.02213 -0.00423 0.000001000.00000 94 D15 -0.04114 0.01146 0.000001000.00000 95 D16 -0.20499 0.16366 0.000001000.00000 96 D17 -0.16362 0.14834 0.000001000.00000 97 D18 -0.18025 0.16522 0.000001000.00000 98 D19 -0.05018 0.05782 0.000001000.00000 99 D20 -0.00882 0.04250 0.000001000.00000 100 D21 -0.02544 0.05939 0.000001000.00000 101 D22 -0.05993 0.04338 0.000001000.00000 102 D23 -0.01857 0.02806 0.000001000.00000 103 D24 -0.03519 0.04494 0.000001000.00000 104 D25 0.02895 -0.01271 0.000001000.00000 105 D26 -0.00903 -0.01068 0.000001000.00000 106 D27 0.06719 -0.03190 0.000001000.00000 107 D28 0.02920 -0.02987 0.000001000.00000 108 D29 -0.05515 0.05423 0.000001000.00000 109 D30 -0.15815 0.11984 0.000001000.00000 110 D31 -0.01584 -0.01068 0.000001000.00000 111 D32 -0.01778 0.05351 0.000001000.00000 112 D33 -0.12078 0.11912 0.000001000.00000 113 D34 0.02153 -0.01140 0.000001000.00000 114 D35 0.00584 0.01129 0.000001000.00000 115 D36 0.01062 0.00306 0.000001000.00000 116 D37 -0.00222 0.01754 0.000001000.00000 117 D38 -0.00445 0.01420 0.000001000.00000 118 D39 0.00032 0.00597 0.000001000.00000 119 D40 -0.01251 0.02044 0.000001000.00000 120 D41 0.00295 0.01123 0.000001000.00000 121 D42 0.00773 0.00300 0.000001000.00000 122 D43 -0.00511 0.01747 0.000001000.00000 123 D44 0.10176 -0.07997 0.000001000.00000 124 D45 0.09227 -0.04875 0.000001000.00000 125 D46 0.09459 -0.05884 0.000001000.00000 126 D47 0.01058 -0.00964 0.000001000.00000 127 D48 0.00109 0.02158 0.000001000.00000 128 D49 0.00341 0.01149 0.000001000.00000 129 D50 -0.03444 0.04594 0.000001000.00000 130 D51 -0.04393 0.07716 0.000001000.00000 131 D52 -0.04161 0.06707 0.000001000.00000 132 D53 0.01492 -0.02279 0.000001000.00000 133 D54 0.00855 -0.02327 0.000001000.00000 134 D55 -0.01623 0.01351 0.000001000.00000 135 D56 -0.02261 0.01304 0.000001000.00000 136 D57 0.12195 -0.12886 0.000001000.00000 137 D58 0.11558 -0.12933 0.000001000.00000 138 D59 -0.00492 -0.00481 0.000001000.00000 139 D60 0.01018 0.03444 0.000001000.00000 140 D61 0.15123 -0.11491 0.000001000.00000 141 D62 0.00041 -0.04670 0.000001000.00000 142 D63 0.01551 -0.00745 0.000001000.00000 143 D64 0.15656 -0.15680 0.000001000.00000 144 D65 -0.15099 0.10812 0.000001000.00000 145 D66 -0.13589 0.14737 0.000001000.00000 146 D67 0.00515 -0.00198 0.000001000.00000 147 D68 0.01014 -0.01514 0.000001000.00000 148 D69 0.01570 -0.01455 0.000001000.00000 149 D70 -0.00005 0.00915 0.000001000.00000 150 D71 -0.02016 0.00889 0.000001000.00000 151 D72 -0.05341 0.02372 0.000001000.00000 152 D73 0.05120 0.01186 0.000001000.00000 153 D74 -0.01002 -0.00072 0.000001000.00000 154 D75 -0.13558 0.13674 0.000001000.00000 155 D76 0.07195 0.01294 0.000001000.00000 156 D77 0.01073 0.00035 0.000001000.00000 157 D78 -0.11483 0.13782 0.000001000.00000 158 D79 -0.02269 0.02908 0.000001000.00000 159 D80 -0.14824 0.16655 0.000001000.00000 160 D81 -0.21070 0.18852 0.000001000.00000 161 D82 -0.20815 0.19692 0.000001000.00000 162 D83 -0.22320 0.19939 0.000001000.00000 163 D84 0.07783 -0.06263 0.000001000.00000 164 D85 0.08261 -0.09136 0.000001000.00000 165 D86 0.07520 -0.08513 0.000001000.00000 166 D87 0.05001 -0.05625 0.000001000.00000 167 D88 0.05479 -0.08499 0.000001000.00000 168 D89 0.04739 -0.07875 0.000001000.00000 169 D90 0.06088 -0.05854 0.000001000.00000 170 D91 0.06566 -0.08727 0.000001000.00000 171 D92 0.05825 -0.08104 0.000001000.00000 172 D93 0.18254 -0.14376 0.000001000.00000 173 D94 0.19777 -0.14539 0.000001000.00000 174 D95 0.18785 -0.15518 0.000001000.00000 RFO step: Lambda0=6.244331090D-03 Lambda=-3.78318929D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.03522061 RMS(Int)= 0.00293883 Iteration 2 RMS(Cart)= 0.00282068 RMS(Int)= 0.00087029 Iteration 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.00087020 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00087020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57648 -0.00857 0.00000 0.00260 0.00311 2.57959 R2 4.21784 0.03308 0.00000 0.00628 0.00662 4.22447 R3 2.91038 0.00114 0.00000 0.00471 0.00622 2.91660 R4 2.02834 0.00055 0.00000 0.00118 0.00118 2.02952 R5 2.66066 0.00541 0.00000 -0.00904 -0.00912 2.65154 R6 2.02775 0.00037 0.00000 0.00083 0.00083 2.02858 R7 2.56304 -0.00659 0.00000 0.00622 0.00567 2.56871 R8 2.02759 0.00008 0.00000 -0.00013 -0.00013 2.02746 R9 4.35411 0.03019 0.00000 0.03985 0.03818 4.39229 R10 2.89449 -0.00024 0.00000 -0.00694 -0.00718 2.88731 R11 2.02881 0.00031 0.00000 0.00083 0.00083 2.02965 R12 2.81284 -0.00134 0.00000 -0.00440 -0.00491 2.80793 R13 2.56998 -0.00603 0.00000 0.00913 0.00954 2.57952 R14 2.00030 -0.00027 0.00000 0.00458 0.00458 2.00488 R15 2.64459 0.00252 0.00000 0.00472 0.00387 2.64847 R16 2.24662 0.00137 0.00000 0.00118 0.00118 2.24780 R17 2.62802 -0.00011 0.00000 -0.00308 -0.00311 2.62490 R18 2.87324 -0.00513 0.00000 -0.02379 -0.02577 2.84747 R19 2.24537 0.00196 0.00000 0.00114 0.00114 2.24651 R20 3.20648 0.03763 0.00000 0.23338 0.23477 3.44125 R21 1.99589 0.00067 0.00000 0.01048 0.01048 2.00637 R22 2.88968 -0.00028 0.00000 0.00510 0.00574 2.89542 R23 1.99092 0.00084 0.00000 0.00321 0.00526 1.99617 R24 2.04564 -0.00182 0.00000 -0.00508 -0.00508 2.04056 R25 2.04505 0.00016 0.00000 0.00021 0.00021 2.04526 R26 2.05340 -0.00035 0.00000 -0.00143 -0.00143 2.05197 A1 1.63500 0.00212 0.00000 0.01949 0.01871 1.65371 A2 2.13119 -0.00034 0.00000 -0.00889 -0.01004 2.12115 A3 2.10205 -0.00058 0.00000 -0.00848 -0.00874 2.09331 A4 1.44238 0.00598 0.00000 0.06201 0.06300 1.50538 A5 1.90640 -0.00615 0.00000 -0.05322 -0.05285 1.85355 A6 2.00792 0.00032 0.00000 0.00856 0.00936 2.01728 A7 2.09050 0.00009 0.00000 -0.00254 -0.00214 2.08836 A8 2.09981 -0.00150 0.00000 -0.00880 -0.00910 2.09071 A9 2.08002 0.00126 0.00000 0.00813 0.00789 2.08791 A10 2.07394 -0.00024 0.00000 -0.00216 -0.00311 2.07083 A11 2.08909 0.00002 0.00000 0.00208 0.00240 2.09149 A12 2.11114 -0.00005 0.00000 -0.00354 -0.00324 2.10790 A13 1.60705 -0.00054 0.00000 0.00517 0.00496 1.61201 A14 2.07447 -0.00066 0.00000 -0.01504 -0.01582 2.05865 A15 2.09906 0.00026 0.00000 -0.00118 -0.00107 2.09799 A16 1.70831 0.00353 0.00000 0.03039 0.03080 1.73911 A17 1.75642 -0.00128 0.00000 0.00214 0.00214 1.75856 A18 2.03647 -0.00027 0.00000 0.00085 0.00068 2.03715 A19 1.91180 -0.00615 0.00000 -0.02856 -0.02879 1.88301 A20 1.81602 0.00357 0.00000 0.03245 0.03269 1.84871 A21 1.34861 0.00358 0.00000 0.04732 0.04774 1.39635 A22 1.88687 0.00059 0.00000 -0.00191 -0.00157 1.88530 A23 2.09775 -0.00096 0.00000 -0.00796 -0.00826 2.08949 A24 2.23951 -0.00034 0.00000 -0.01180 -0.01388 2.22563 A25 1.87376 -0.00101 0.00000 -0.00245 -0.00291 1.87086 A26 2.28210 0.00067 0.00000 0.00229 0.00250 2.28460 A27 2.12700 0.00033 0.00000 0.00000 0.00020 2.12721 A28 1.92470 -0.00210 0.00000 -0.00278 -0.00276 1.92193 A29 1.85543 0.00056 0.00000 0.00645 0.00688 1.86231 A30 2.16815 -0.00182 0.00000 -0.00920 -0.01075 2.15740 A31 1.39140 -0.00272 0.00000 -0.05266 -0.05134 1.34006 A32 2.25551 0.00139 0.00000 0.00692 0.00697 2.26248 A33 1.32353 0.00493 0.00000 0.03171 0.03187 1.35540 A34 2.00684 -0.00308 0.00000 -0.01907 -0.02094 1.98590 A35 1.94470 -0.00774 0.00000 -0.04508 -0.04551 1.89919 A36 1.70433 -0.00242 0.00000 0.00653 0.00650 1.71082 A37 1.36797 0.00936 0.00000 0.09182 0.09303 1.46100 A38 1.88126 0.00192 0.00000 0.00128 0.00077 1.88202 A39 2.24627 -0.00098 0.00000 -0.00632 -0.00642 2.23985 A40 2.11193 -0.00108 0.00000 -0.01489 -0.01666 2.09527 A41 1.94371 0.00002 0.00000 0.00340 0.00195 1.94566 A42 1.81724 -0.00150 0.00000 -0.00435 -0.00360 1.81364 A43 1.95251 -0.00042 0.00000 -0.00474 -0.00394 1.94857 A44 1.80739 -0.00133 0.00000 -0.00061 0.00181 1.80920 A45 1.97856 0.00164 0.00000 0.00440 0.00423 1.98279 A46 1.95281 0.00129 0.00000 0.00158 -0.00069 1.95211 A47 1.91444 -0.00047 0.00000 -0.00627 -0.00577 1.90867 A48 1.93265 0.00078 0.00000 0.00032 0.00073 1.93338 A49 1.88472 -0.00189 0.00000 -0.01020 -0.01085 1.87387 A50 1.89873 0.00009 0.00000 0.00284 0.00250 1.90124 A51 1.94466 0.00192 0.00000 0.01535 0.01535 1.96001 A52 1.88877 -0.00040 0.00000 -0.00194 -0.00192 1.88685 A53 2.48769 -0.00100 0.00000 -0.05096 -0.05202 2.43568 D1 -1.05458 -0.00498 0.00000 -0.03761 -0.03814 -1.09272 D2 1.91403 -0.00585 0.00000 -0.05821 -0.05828 1.85575 D3 0.40483 0.00340 0.00000 0.04781 0.04728 0.45211 D4 -2.90975 0.00253 0.00000 0.02721 0.02713 -2.88261 D5 -3.05943 0.00122 0.00000 0.01647 0.01591 -3.04353 D6 -0.09082 0.00035 0.00000 -0.00414 -0.00424 -0.09506 D7 1.08507 0.00088 0.00000 0.01076 0.01109 1.09616 D8 3.04979 -0.00053 0.00000 0.00142 0.00128 3.05107 D9 -1.13555 -0.00091 0.00000 -0.01155 -0.00997 -1.14551 D10 -1.04284 0.00149 0.00000 0.02221 0.02080 -1.02204 D11 0.92189 0.00008 0.00000 0.01286 0.01099 0.93287 D12 3.01973 -0.00031 0.00000 -0.00011 -0.00026 3.01947 D13 -3.03284 -0.00070 0.00000 -0.00623 -0.00624 -3.03908 D14 -1.06811 -0.00211 0.00000 -0.01557 -0.01606 -1.08417 D15 1.02973 -0.00249 0.00000 -0.02854 -0.02730 1.00243 D16 0.05513 -0.00508 0.00000 -0.06677 -0.06651 -0.01137 D17 -1.88173 -0.00278 0.00000 -0.06525 -0.06755 -1.94928 D18 2.28943 -0.00318 0.00000 -0.06192 -0.06241 2.22701 D19 1.62128 0.00124 0.00000 -0.00350 -0.00464 1.61663 D20 -0.31559 0.00354 0.00000 -0.00197 -0.00568 -0.32127 D21 -2.42761 0.00313 0.00000 0.00136 -0.00055 -2.42816 D22 -2.77991 -0.00286 0.00000 -0.03425 -0.03348 -2.81339 D23 1.56641 -0.00056 0.00000 -0.03273 -0.03452 1.53189 D24 -0.54561 -0.00097 0.00000 -0.02940 -0.02939 -0.57500 D25 -0.20698 0.00142 0.00000 0.02495 0.02498 -0.18200 D26 2.79220 -0.00079 0.00000 -0.00375 -0.00359 2.78861 D27 3.10563 0.00255 0.00000 0.04699 0.04678 -3.13078 D28 -0.17837 0.00034 0.00000 0.01828 0.01821 -0.16017 D29 1.29705 -0.00096 0.00000 -0.03680 -0.03651 1.26054 D30 -0.45129 -0.00462 0.00000 -0.07264 -0.07227 -0.52356 D31 3.10506 -0.00275 0.00000 -0.03135 -0.03118 3.07388 D32 -1.70027 0.00127 0.00000 -0.00820 -0.00814 -1.70841 D33 2.83458 -0.00239 0.00000 -0.04403 -0.04390 2.79068 D34 0.10774 -0.00052 0.00000 -0.00275 -0.00281 0.10493 D35 -2.94152 0.00075 0.00000 0.00922 0.00916 -2.93236 D36 -0.92755 0.00052 0.00000 0.01090 0.01060 -0.91695 D37 1.28508 0.00034 0.00000 0.00240 0.00330 1.28839 D38 -0.85567 0.00041 0.00000 -0.00150 -0.00198 -0.85765 D39 1.15830 0.00018 0.00000 0.00018 -0.00054 1.15776 D40 -2.91225 0.00000 0.00000 -0.00832 -0.00784 -2.92009 D41 1.22403 0.00082 0.00000 0.00884 0.00871 1.23273 D42 -3.04519 0.00059 0.00000 0.01052 0.01015 -3.03504 D43 -0.83256 0.00041 0.00000 0.00202 0.00285 -0.82971 D44 0.86601 0.00222 0.00000 0.04527 0.04501 0.91101 D45 2.96183 0.00252 0.00000 0.04496 0.04486 3.00668 D46 -1.25633 0.00133 0.00000 0.03662 0.03643 -1.21989 D47 -0.82310 0.00097 0.00000 0.02498 0.02541 -0.79770 D48 1.27271 0.00127 0.00000 0.02468 0.02526 1.29797 D49 -2.94544 0.00008 0.00000 0.01634 0.01684 -2.92860 D50 -2.67568 0.00054 0.00000 0.00514 0.00511 -2.67057 D51 -0.57987 0.00084 0.00000 0.00484 0.00496 -0.57490 D52 1.48517 -0.00034 0.00000 -0.00350 -0.00346 1.48171 D53 1.89869 0.00118 0.00000 0.02530 0.02563 1.92432 D54 -1.27054 0.00068 0.00000 0.01813 0.01821 -1.25233 D55 -0.06957 -0.00022 0.00000 0.00257 0.00267 -0.06691 D56 3.04438 -0.00071 0.00000 -0.00460 -0.00475 3.03963 D57 -2.87779 0.00173 0.00000 0.06355 0.06396 -2.81383 D58 0.23617 0.00124 0.00000 0.05637 0.05654 0.29271 D59 -0.11345 0.00053 0.00000 -0.00653 -0.00674 -0.12020 D60 -1.96396 0.00584 0.00000 0.00537 0.00528 -1.95868 D61 1.49443 0.00643 0.00000 0.07788 0.07832 1.57275 D62 1.91802 -0.00448 0.00000 -0.02409 -0.02437 1.89366 D63 0.06752 0.00082 0.00000 -0.01219 -0.01234 0.05517 D64 -2.75728 0.00142 0.00000 0.06033 0.06070 -2.69658 D65 -1.59236 -0.00677 0.00000 -0.09032 -0.09015 -1.68251 D66 2.84032 -0.00146 0.00000 -0.07842 -0.07812 2.76220 D67 0.01553 -0.00087 0.00000 -0.00591 -0.00508 0.01044 D68 0.04166 -0.00050 0.00000 0.00969 0.00960 0.05125 D69 -3.07528 -0.00006 0.00000 0.01604 0.01615 -3.05914 D70 -0.00151 0.00086 0.00000 -0.01663 -0.01673 -0.01824 D71 3.05070 0.00240 0.00000 0.02923 0.02876 3.07947 D72 -1.25477 -0.00331 0.00000 -0.02968 -0.02988 -1.28465 D73 -2.05854 0.00784 0.00000 0.06421 0.06499 -1.99355 D74 -0.04311 -0.00105 0.00000 0.01808 0.01826 -0.02485 D75 2.81089 -0.00162 0.00000 -0.04620 -0.04574 2.76515 D76 1.17847 0.00642 0.00000 0.01638 0.01702 1.19549 D77 -3.08928 -0.00247 0.00000 -0.02976 -0.02971 -3.11899 D78 -0.23528 -0.00304 0.00000 -0.09403 -0.09371 -0.32899 D79 1.25886 -0.00238 0.00000 -0.03006 -0.02817 1.23068 D80 -2.17033 -0.00295 0.00000 -0.09434 -0.09217 -2.26250 D81 3.06304 -0.00205 0.00000 -0.08502 -0.08498 2.97806 D82 1.14520 -0.00215 0.00000 -0.10050 -0.09937 1.04583 D83 -1.07161 -0.00552 0.00000 -0.11994 -0.11840 -1.19001 D84 -0.61980 0.00216 0.00000 0.02038 0.02059 -0.59921 D85 -2.73616 0.00144 0.00000 0.02207 0.02169 -2.71447 D86 1.46618 0.00071 0.00000 0.01329 0.01294 1.47911 D87 1.32334 -0.00024 0.00000 0.01646 0.01818 1.34152 D88 -0.79302 -0.00096 0.00000 0.01815 0.01928 -0.77375 D89 -2.87387 -0.00169 0.00000 0.00937 0.01053 -2.86334 D90 -2.84001 0.00136 0.00000 0.02039 0.02085 -2.81916 D91 1.32681 0.00064 0.00000 0.02208 0.02195 1.34876 D92 -0.75403 -0.00009 0.00000 0.01330 0.01320 -0.74083 D93 -0.42776 0.00491 0.00000 0.09781 0.09582 -0.33194 D94 -2.46208 0.00601 0.00000 0.09602 0.09437 -2.36771 D95 1.68406 0.00417 0.00000 0.09025 0.08850 1.77256 Item Value Threshold Converged? Maximum Force 0.037631 0.000450 NO RMS Force 0.005207 0.000300 NO Maximum Displacement 0.209185 0.001800 NO RMS Displacement 0.036856 0.001200 NO Predicted change in Energy=-1.736471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365914 0.740550 -0.531238 2 6 0 0.007576 0.087715 0.612789 3 6 0 0.007400 -1.315146 0.640547 4 6 0 0.155786 -1.990177 -0.529929 5 6 0 2.402879 -1.417154 -0.686747 6 6 0 2.867853 -1.763636 -2.054821 7 8 0 3.101197 -0.558258 -2.730719 8 6 0 2.884428 0.517054 -1.878579 9 6 0 2.453226 -0.059447 -0.554871 10 6 0 0.206624 0.084006 -1.918917 11 6 0 -0.365689 -1.332856 -1.806827 12 1 0 0.455188 1.810808 -0.532072 13 1 0 -0.098479 0.636662 1.529177 14 1 0 0.050310 -1.830396 1.580634 15 1 0 0.221724 -3.062194 -0.530855 16 1 0 2.451505 -2.143539 0.084996 17 8 0 3.071776 -2.819089 -2.564045 18 8 0 3.072419 1.649586 -2.187250 19 1 0 2.557881 0.512462 0.333511 20 1 0 1.200260 -0.073089 -2.241162 21 1 0 -0.340897 0.718918 -2.599442 22 1 0 -0.070159 -1.901002 -2.679328 23 1 0 -1.450226 -1.336132 -1.753384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365063 0.000000 3 C 2.393219 1.403135 0.000000 4 C 2.738800 2.376006 1.359301 0.000000 5 C 2.971379 3.113021 2.740517 2.324301 0.000000 6 C 3.853823 4.327219 3.955799 3.119603 1.485892 7 O 3.742512 4.600741 4.637876 3.945797 2.324472 8 C 2.864994 3.829820 4.240311 3.943418 2.322393 9 C 2.235492 2.714091 2.997977 3.001095 1.365026 10 C 1.543399 2.539522 2.923726 2.496820 2.931767 11 C 2.541925 2.830528 2.475711 1.527898 2.987750 12 H 1.073976 2.116628 3.368551 3.812760 3.773217 13 H 2.114654 1.073480 2.147190 3.347365 3.922406 14 H 3.342061 2.148883 1.072888 2.119229 3.293383 15 H 3.805476 3.357931 2.114307 1.074043 2.736402 16 H 3.612119 3.351097 2.639796 2.381592 1.060937 17 O 4.911723 5.284988 4.682057 3.650715 2.436615 18 O 3.300589 4.435417 5.116680 4.949882 3.479179 19 H 2.367389 2.600473 3.152677 3.574744 2.188235 20 H 2.069295 3.097319 3.357062 2.773891 2.380968 21 H 2.185754 3.292153 3.841387 3.445108 3.968565 22 H 3.432528 3.846956 3.372064 2.163081 3.212538 23 H 3.017386 3.122707 2.802859 2.122237 3.998837 6 7 8 9 10 6 C 0.000000 7 O 1.401508 0.000000 8 C 2.287549 1.389038 0.000000 9 C 2.307819 2.324434 1.506815 0.000000 10 C 3.242590 3.074098 2.712893 2.632189 0.000000 11 C 3.271523 3.670542 3.740397 3.336951 1.532190 12 H 4.573442 4.177067 3.063998 2.736883 2.228670 13 H 5.235036 5.460080 4.530435 3.367346 3.505406 14 H 4.599950 5.432680 5.050633 3.670238 3.992021 15 H 3.318241 4.404595 4.660189 3.741212 3.438825 16 H 2.212801 3.295977 3.334936 2.180108 3.743944 17 O 1.189485 2.267157 3.410984 3.469151 4.129557 18 O 3.421911 2.273931 1.188801 2.443124 3.276557 19 H 3.313735 3.291070 2.236067 1.061723 3.284116 20 H 2.381919 2.022032 1.821031 2.100877 1.056330 21 H 4.093380 3.673747 3.311059 3.548696 1.079817 22 H 3.006791 3.444285 3.900997 3.777845 2.143616 23 H 4.349647 4.719716 4.715845 4.278235 2.188457 11 12 13 14 15 11 C 0.000000 12 H 3.490196 0.000000 13 H 3.883211 2.435963 0.000000 14 H 3.448984 4.229163 2.472076 0.000000 15 H 2.227951 4.878592 4.245915 2.450530 0.000000 16 H 3.488951 4.472462 4.039504 2.846179 2.489001 17 O 3.820789 5.693100 6.224724 5.223518 3.509382 18 O 4.567304 3.100887 4.989232 5.953181 5.750737 19 H 4.066141 2.618445 2.915697 3.651330 4.356940 20 H 2.056176 2.650507 4.050423 4.360807 3.580144 21 H 2.199689 2.469817 4.136548 4.911729 4.346538 22 H 1.082306 4.320212 4.914474 4.262250 2.459572 23 H 1.085858 3.876267 4.061323 3.689388 2.696160 16 17 18 19 20 16 H 0.000000 17 O 2.803305 0.000000 18 O 4.465023 4.484532 0.000000 19 H 2.669722 4.445127 2.812834 0.000000 20 H 3.356097 3.338763 2.544699 2.968997 0.000000 21 H 4.816365 4.915799 3.561849 4.128892 1.769407 22 H 3.749547 3.275351 4.767034 4.669968 2.268749 23 H 4.388058 4.827508 5.436641 4.882351 2.976287 21 22 23 21 H 0.000000 22 H 2.635083 0.000000 23 H 2.483879 1.755288 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351242 1.391005 0.189709 2 6 0 2.311054 0.829838 -0.602281 3 6 0 2.360068 -0.564481 -0.751482 4 6 0 1.589336 -1.334411 0.061463 5 6 0 -0.362239 -0.705917 -1.033400 6 6 0 -1.513418 -1.155944 -0.208695 7 8 0 -2.117629 -0.007606 0.320903 8 6 0 -1.480818 1.130779 -0.156567 9 6 0 -0.360834 0.659036 -1.047400 10 6 0 0.709922 0.610628 1.356671 11 6 0 1.277930 -0.808500 1.461790 12 1 0 1.252050 2.459374 0.236311 13 1 0 2.905665 1.453317 -1.242648 14 1 0 2.870676 -0.993730 -1.591788 15 1 0 1.559855 -2.399731 -0.071918 16 1 0 0.053067 -1.359951 -1.758208 17 8 0 -1.945429 -2.244915 -0.002825 18 8 0 -1.837490 2.237324 0.091612 19 1 0 0.043952 1.309646 -1.782322 20 1 0 -0.286943 0.457687 1.042500 21 1 0 0.759080 1.165660 2.281618 22 1 0 0.552780 -1.441201 1.957001 23 1 0 2.200758 -0.841688 2.033081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2387009 0.8555710 0.6536436 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.3024092141 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 -0.012647 -0.007388 -0.021958 Ang= -3.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.571906516 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022794411 -0.003638285 -0.005581791 2 6 -0.001778090 0.009998163 -0.003235575 3 6 -0.003273871 -0.007725422 -0.004659738 4 6 -0.019505140 -0.002964767 0.001510978 5 6 0.012221569 0.010264537 0.004335724 6 6 -0.001926090 -0.002211844 0.001294382 7 8 -0.000758952 -0.000108516 -0.001602763 8 6 0.020325623 0.002433842 0.018951080 9 6 0.019736375 -0.001989288 0.006179617 10 6 -0.001439254 -0.006751534 0.011405533 11 6 0.003305291 -0.000350192 0.000108492 12 1 0.005356048 -0.000404287 0.001506702 13 1 0.002841330 -0.000175696 0.000517770 14 1 -0.000486825 0.000177510 0.000367171 15 1 0.002989869 0.000244557 0.000661285 16 1 0.005269360 0.000454887 -0.000984726 17 8 -0.001027401 -0.000308244 -0.000825221 18 8 0.000660475 0.001118656 -0.003211482 19 1 0.007491887 -0.002292824 -0.000928369 20 1 -0.024569809 0.005297733 -0.026717341 21 1 -0.001462311 -0.001187494 0.000394087 22 1 -0.001416587 -0.000742229 -0.000021863 23 1 0.000240912 0.000860735 0.000536048 ------------------------------------------------------------------- Cartesian Forces: Max 0.026717341 RMS 0.007943732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024534302 RMS 0.003303506 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 --- -0.02413 0.00918 0.01094 0.01262 0.01781 Eigenvalues --- 0.01949 0.02008 0.02289 0.02327 0.02899 Eigenvalues --- 0.03075 0.03244 0.03383 0.03600 0.03921 Eigenvalues --- 0.04463 0.04690 0.05059 0.06079 0.06319 Eigenvalues --- 0.06877 0.07116 0.07285 0.07481 0.07715 Eigenvalues --- 0.07814 0.08617 0.09386 0.09982 0.10070 Eigenvalues --- 0.12309 0.12374 0.14231 0.14923 0.15616 Eigenvalues --- 0.15801 0.16888 0.17778 0.19918 0.22584 Eigenvalues --- 0.24139 0.24995 0.25590 0.28031 0.30467 Eigenvalues --- 0.32323 0.35404 0.35601 0.35717 0.36419 Eigenvalues --- 0.36421 0.36869 0.36962 0.36968 0.36974 Eigenvalues --- 0.38186 0.38797 0.40197 0.43599 0.44404 Eigenvalues --- 0.44615 1.11229 1.112591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D83 D81 D82 1 0.41843 0.38657 0.19418 0.19306 0.18691 D18 D16 D64 D17 D95 1 0.17481 0.17400 -0.15266 0.15173 -0.15076 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04141 -0.07469 0.00963 -0.02413 2 R2 -0.06649 0.41843 0.00318 0.00918 3 R3 0.02179 -0.00972 0.00482 0.01094 4 R4 0.00108 0.00227 -0.00720 0.01262 5 R5 -0.04472 0.08590 0.00674 0.01781 6 R6 -0.00002 0.00132 -0.00026 0.01949 7 R7 0.03283 -0.06389 0.00436 0.02008 8 R8 -0.00021 0.00025 -0.00531 0.02289 9 R9 -0.04324 0.38657 0.00603 0.02327 10 R10 0.00425 -0.00624 0.00061 0.02899 11 R11 0.00110 0.00112 -0.00393 0.03075 12 R12 -0.00104 0.00020 0.00307 0.03244 13 R13 0.04551 -0.07798 -0.00955 0.03383 14 R14 0.00082 -0.00075 -0.00349 0.03600 15 R15 0.00375 -0.00653 0.00509 0.03921 16 R16 0.00153 -0.00053 0.00391 0.04463 17 R17 -0.00105 -0.00086 -0.00304 0.04690 18 R18 0.00107 -0.01262 -0.00131 0.05059 19 R19 0.00132 0.00029 -0.00313 0.06079 20 R20 0.42291 0.00349 0.02295 0.06319 21 R21 0.00107 0.00190 0.00803 0.06877 22 R22 -0.00265 0.01033 -0.00006 0.07116 23 R23 -0.01113 -0.00026 0.00567 0.07285 24 R24 -0.00138 -0.00589 0.01507 0.07481 25 R25 -0.00034 0.00161 -0.00098 0.07715 26 R26 -0.00174 0.00095 -0.00570 0.07814 27 A1 0.05498 -0.05064 0.01181 0.08617 28 A2 -0.02546 0.01026 0.01085 0.09386 29 A3 -0.01050 -0.00013 0.00163 0.09982 30 A4 0.12699 -0.07641 0.01094 0.10070 31 A5 -0.05814 0.01208 0.00114 0.12309 32 A6 -0.00698 0.02983 0.00681 0.12374 33 A7 -0.00726 0.01689 0.00408 0.14231 34 A8 -0.00662 -0.00887 0.00321 0.14923 35 A9 0.00895 -0.00574 0.00020 0.15616 36 A10 -0.01747 0.01634 -0.00014 0.15801 37 A11 0.01311 -0.01513 0.00000 0.16888 38 A12 -0.00039 -0.00340 -0.00030 0.17778 39 A13 0.04591 -0.04042 0.00115 0.19918 40 A14 -0.03088 0.01141 0.00017 0.22584 41 A15 -0.01011 0.02019 -0.00116 0.24139 42 A16 0.06572 -0.03665 -0.00057 0.24995 43 A17 0.01139 -0.03683 0.00152 0.25590 44 A18 -0.01378 0.01907 0.00110 0.28031 45 A19 -0.00799 -0.03212 -0.00087 0.30467 46 A20 0.03411 -0.01896 -0.00318 0.32323 47 A21 0.09869 -0.07518 -0.00013 0.35404 48 A22 -0.00827 0.01716 -0.00001 0.35601 49 A23 -0.01972 0.01565 0.00008 0.35717 50 A24 -0.03051 0.02357 0.00003 0.36419 51 A25 0.00642 -0.01107 -0.00008 0.36421 52 A26 -0.00027 -0.00136 -0.00012 0.36869 53 A27 -0.00632 0.01209 -0.00200 0.36962 54 A28 0.00192 -0.01035 0.00012 0.36968 55 A29 0.00623 -0.00044 -0.00160 0.36974 56 A30 -0.00206 -0.00492 -0.00135 0.38186 57 A31 -0.02625 0.01711 -0.00065 0.38797 58 A32 -0.00439 0.00722 -0.00380 0.40197 59 A33 0.05656 -0.03640 -0.00073 0.43599 60 A34 -0.02377 -0.01533 -0.00251 0.44404 61 A35 -0.05559 0.00014 0.00346 0.44615 62 A36 0.01704 -0.03045 0.00188 1.11229 63 A37 0.15261 -0.08675 0.00043 1.11259 64 A38 -0.00703 0.00584 0.000001000.00000 65 A39 -0.01409 0.02944 0.000001000.00000 66 A40 -0.02832 0.01235 0.000001000.00000 67 A41 0.00120 0.00000 0.000001000.00000 68 A42 -0.00368 -0.00999 0.000001000.00000 69 A43 -0.00089 -0.00854 0.000001000.00000 70 A44 -0.02216 0.02380 0.000001000.00000 71 A45 0.01206 0.00575 0.000001000.00000 72 A46 0.01096 -0.01047 0.000001000.00000 73 A47 -0.00615 0.01031 0.000001000.00000 74 A48 0.00237 0.00716 0.000001000.00000 75 A49 -0.00595 -0.02323 0.000001000.00000 76 A50 -0.00343 0.01973 0.000001000.00000 77 A51 0.01171 -0.00891 0.000001000.00000 78 A52 0.00165 -0.00564 0.000001000.00000 79 A53 -0.09511 0.10860 0.000001000.00000 80 D1 -0.02505 -0.02962 0.000001000.00000 81 D2 -0.05308 -0.01682 0.000001000.00000 82 D3 0.15610 -0.14969 0.000001000.00000 83 D4 0.12807 -0.13690 0.000001000.00000 84 D5 0.01200 -0.01096 0.000001000.00000 85 D6 -0.01603 0.00183 0.000001000.00000 86 D7 0.00018 0.02085 0.000001000.00000 87 D8 -0.01640 0.01436 0.000001000.00000 88 D9 -0.03064 0.01964 0.000001000.00000 89 D10 0.01988 0.01362 0.000001000.00000 90 D11 0.00330 0.00713 0.000001000.00000 91 D12 -0.01094 0.01241 0.000001000.00000 92 D13 -0.00590 0.00390 0.000001000.00000 93 D14 -0.02248 -0.00259 0.000001000.00000 94 D15 -0.03672 0.00269 0.000001000.00000 95 D16 -0.19926 0.17400 0.000001000.00000 96 D17 -0.17231 0.15173 0.000001000.00000 97 D18 -0.18273 0.17481 0.000001000.00000 98 D19 -0.05638 0.06758 0.000001000.00000 99 D20 -0.02944 0.04531 0.000001000.00000 100 D21 -0.03986 0.06839 0.000001000.00000 101 D22 -0.06058 0.04648 0.000001000.00000 102 D23 -0.03364 0.02421 0.000001000.00000 103 D24 -0.04405 0.04729 0.000001000.00000 104 D25 0.03205 -0.00021 0.000001000.00000 105 D26 0.00093 -0.01484 0.000001000.00000 106 D27 0.06177 -0.01263 0.000001000.00000 107 D28 0.03065 -0.02727 0.000001000.00000 108 D29 -0.05629 0.03828 0.000001000.00000 109 D30 -0.15188 0.10067 0.000001000.00000 110 D31 -0.01683 -0.02577 0.000001000.00000 111 D32 -0.02621 0.05422 0.000001000.00000 112 D33 -0.12181 0.11661 0.000001000.00000 113 D34 0.01325 -0.00983 0.000001000.00000 114 D35 0.00507 0.01812 0.000001000.00000 115 D36 0.00864 0.01343 0.000001000.00000 116 D37 -0.00124 0.02123 0.000001000.00000 117 D38 -0.00734 0.01588 0.000001000.00000 118 D39 -0.00378 0.01119 0.000001000.00000 119 D40 -0.01366 0.01899 0.000001000.00000 120 D41 0.00226 0.01335 0.000001000.00000 121 D42 0.00582 0.00866 0.000001000.00000 122 D43 -0.00405 0.01646 0.000001000.00000 123 D44 0.09086 -0.06115 0.000001000.00000 124 D45 0.08415 -0.02560 0.000001000.00000 125 D46 0.08392 -0.04223 0.000001000.00000 126 D47 0.00850 0.00337 0.000001000.00000 127 D48 0.00178 0.03892 0.000001000.00000 128 D49 0.00155 0.02228 0.000001000.00000 129 D50 -0.03833 0.06128 0.000001000.00000 130 D51 -0.04504 0.09682 0.000001000.00000 131 D52 -0.04527 0.08019 0.000001000.00000 132 D53 0.02141 -0.01414 0.000001000.00000 133 D54 0.01546 -0.02529 0.000001000.00000 134 D55 -0.01018 0.01544 0.000001000.00000 135 D56 -0.01612 0.00429 0.000001000.00000 136 D57 0.12847 -0.11700 0.000001000.00000 137 D58 0.12253 -0.12815 0.000001000.00000 138 D59 -0.00317 -0.01042 0.000001000.00000 139 D60 0.00426 0.02164 0.000001000.00000 140 D61 0.14985 -0.11434 0.000001000.00000 141 D62 0.00065 -0.04874 0.000001000.00000 142 D63 0.00807 -0.01668 0.000001000.00000 143 D64 0.15366 -0.15266 0.000001000.00000 144 D65 -0.14820 0.09459 0.000001000.00000 145 D66 -0.14078 0.12665 0.000001000.00000 146 D67 0.00481 -0.00932 0.000001000.00000 147 D68 0.00848 -0.00847 0.000001000.00000 148 D69 0.01365 0.00173 0.000001000.00000 149 D70 -0.00294 -0.00271 0.000001000.00000 150 D71 -0.00789 0.03820 0.000001000.00000 151 D72 -0.05274 0.03047 0.000001000.00000 152 D73 0.05216 0.02313 0.000001000.00000 153 D74 -0.00346 0.01254 0.000001000.00000 154 D75 -0.13152 0.13987 0.000001000.00000 155 D76 0.05741 -0.02068 0.000001000.00000 156 D77 0.00179 -0.03127 0.000001000.00000 157 D78 -0.12628 0.09606 0.000001000.00000 158 D79 -0.01234 0.01732 0.000001000.00000 159 D80 -0.14041 0.14464 0.000001000.00000 160 D81 -0.21628 0.19306 0.000001000.00000 161 D82 -0.21258 0.18691 0.000001000.00000 162 D83 -0.22814 0.19418 0.000001000.00000 163 D84 0.08087 -0.07783 0.000001000.00000 164 D85 0.08386 -0.10513 0.000001000.00000 165 D86 0.07672 -0.10565 0.000001000.00000 166 D87 0.06569 -0.07704 0.000001000.00000 167 D88 0.06868 -0.10434 0.000001000.00000 168 D89 0.06154 -0.10486 0.000001000.00000 169 D90 0.07111 -0.07089 0.000001000.00000 170 D91 0.07410 -0.09819 0.000001000.00000 171 D92 0.06696 -0.09872 0.000001000.00000 172 D93 0.18491 -0.12892 0.000001000.00000 173 D94 0.19388 -0.13447 0.000001000.00000 174 D95 0.18735 -0.15076 0.000001000.00000 RFO step: Lambda0=3.368824348D-03 Lambda=-2.24891858D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.03284587 RMS(Int)= 0.00335667 Iteration 2 RMS(Cart)= 0.00301395 RMS(Int)= 0.00115141 Iteration 3 RMS(Cart)= 0.00001764 RMS(Int)= 0.00115129 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00115129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57959 -0.00477 0.00000 0.00762 0.00796 2.58755 R2 4.22447 0.01986 0.00000 0.00131 0.00215 4.22662 R3 2.91660 -0.00076 0.00000 -0.00389 -0.00227 2.91433 R4 2.02952 0.00004 0.00000 -0.00033 -0.00033 2.02919 R5 2.65154 0.00490 0.00000 -0.00610 -0.00637 2.64517 R6 2.02858 0.00007 0.00000 0.00006 0.00006 2.02865 R7 2.56871 -0.00444 0.00000 0.00752 0.00700 2.57571 R8 2.02746 0.00022 0.00000 0.00062 0.00062 2.02808 R9 4.39229 0.01911 0.00000 0.03753 0.03498 4.42727 R10 2.88731 0.00108 0.00000 0.00173 0.00133 2.88864 R11 2.02965 -0.00006 0.00000 -0.00040 -0.00040 2.02925 R12 2.80793 -0.00005 0.00000 -0.00160 -0.00225 2.80568 R13 2.57952 -0.00410 0.00000 0.01018 0.01078 2.59031 R14 2.00488 -0.00079 0.00000 0.00100 0.00100 2.00588 R15 2.64847 0.00181 0.00000 0.00577 0.00459 2.65305 R16 2.24780 0.00045 0.00000 0.00064 0.00064 2.24844 R17 2.62490 0.00142 0.00000 0.00309 0.00296 2.62787 R18 2.84747 -0.00200 0.00000 -0.01467 -0.01715 2.83032 R19 2.24651 0.00200 0.00000 0.00234 0.00234 2.24885 R20 3.44125 0.02453 0.00000 0.23538 0.23737 3.67862 R21 2.00637 -0.00127 0.00000 0.00147 0.00147 2.00783 R22 2.89542 -0.00057 0.00000 -0.00192 -0.00084 2.89458 R23 1.99617 0.00061 0.00000 0.00326 0.00608 2.00225 R24 2.04056 -0.00021 0.00000 -0.00036 -0.00036 2.04020 R25 2.04526 0.00002 0.00000 -0.00027 -0.00027 2.04500 R26 2.05197 -0.00022 0.00000 -0.00137 -0.00137 2.05061 A1 1.65371 0.00026 0.00000 0.00541 0.00371 1.65742 A2 2.12115 0.00035 0.00000 0.00038 0.00008 2.12123 A3 2.09331 -0.00056 0.00000 -0.00641 -0.00702 2.08629 A4 1.50538 0.00397 0.00000 0.06272 0.06342 1.56880 A5 1.85355 -0.00394 0.00000 -0.05606 -0.05503 1.79852 A6 2.01728 0.00016 0.00000 0.00246 0.00315 2.02043 A7 2.08836 -0.00027 0.00000 -0.00696 -0.00637 2.08199 A8 2.09071 0.00001 0.00000 0.00097 0.00053 2.09124 A9 2.08791 0.00013 0.00000 0.00150 0.00115 2.08906 A10 2.07083 -0.00026 0.00000 -0.00320 -0.00374 2.06710 A11 2.09149 -0.00031 0.00000 -0.00101 -0.00075 2.09074 A12 2.10790 0.00041 0.00000 0.00135 0.00151 2.10940 A13 1.61201 -0.00109 0.00000 -0.00906 -0.00937 1.60264 A14 2.05865 -0.00057 0.00000 -0.01055 -0.01065 2.04799 A15 2.09799 0.00003 0.00000 -0.00302 -0.00303 2.09496 A16 1.73911 0.00194 0.00000 0.02743 0.02744 1.76655 A17 1.75856 -0.00076 0.00000 -0.00170 -0.00174 1.75682 A18 2.03715 0.00050 0.00000 0.00601 0.00607 2.04322 A19 1.88301 -0.00412 0.00000 -0.03006 -0.03045 1.85255 A20 1.84871 0.00181 0.00000 0.02455 0.02481 1.87352 A21 1.39635 0.00226 0.00000 0.04094 0.04096 1.43731 A22 1.88530 0.00059 0.00000 -0.00171 -0.00119 1.88410 A23 2.08949 -0.00069 0.00000 -0.00839 -0.00852 2.08096 A24 2.22563 -0.00013 0.00000 -0.00781 -0.00911 2.21652 A25 1.87086 -0.00065 0.00000 -0.00215 -0.00268 1.86818 A26 2.28460 0.00063 0.00000 0.00421 0.00446 2.28906 A27 2.12721 0.00002 0.00000 -0.00179 -0.00155 2.12566 A28 1.92193 -0.00118 0.00000 0.00003 -0.00001 1.92193 A29 1.86231 -0.00023 0.00000 0.00144 0.00220 1.86451 A30 2.15740 -0.00062 0.00000 -0.00719 -0.00844 2.14895 A31 1.34006 -0.00234 0.00000 -0.05035 -0.04800 1.29206 A32 2.26248 0.00088 0.00000 0.00642 0.00679 2.26927 A33 1.35540 0.00340 0.00000 0.03986 0.04021 1.39561 A34 1.98590 -0.00172 0.00000 -0.00622 -0.00894 1.97695 A35 1.89919 -0.00401 0.00000 -0.03755 -0.03788 1.86132 A36 1.71082 -0.00228 0.00000 -0.00036 -0.00031 1.71051 A37 1.46100 0.00568 0.00000 0.08522 0.08649 1.54749 A38 1.88202 0.00149 0.00000 0.00305 0.00219 1.88421 A39 2.23985 -0.00071 0.00000 -0.01231 -0.01270 2.22716 A40 2.09527 -0.00086 0.00000 -0.01232 -0.01311 2.08216 A41 1.94566 -0.00003 0.00000 -0.00083 -0.00263 1.94303 A42 1.81364 0.00094 0.00000 0.01775 0.01813 1.83177 A43 1.94857 -0.00066 0.00000 -0.00420 -0.00292 1.94564 A44 1.80920 -0.00131 0.00000 -0.00186 0.00208 1.81128 A45 1.98279 0.00102 0.00000 0.00078 0.00021 1.98299 A46 1.95211 0.00000 0.00000 -0.01024 -0.01336 1.93875 A47 1.90867 0.00017 0.00000 -0.00069 0.00035 1.90902 A48 1.93338 0.00087 0.00000 0.00852 0.00883 1.94221 A49 1.87387 -0.00099 0.00000 -0.00482 -0.00577 1.86810 A50 1.90124 -0.00016 0.00000 0.00075 0.00026 1.90150 A51 1.96001 0.00023 0.00000 -0.00284 -0.00300 1.95701 A52 1.88685 -0.00010 0.00000 -0.00073 -0.00053 1.88632 A53 2.43568 -0.00322 0.00000 -0.07507 -0.07579 2.35988 D1 -1.09272 -0.00345 0.00000 -0.04029 -0.04086 -1.13358 D2 1.85575 -0.00416 0.00000 -0.06660 -0.06654 1.78921 D3 0.45211 0.00140 0.00000 0.03675 0.03608 0.48819 D4 -2.88261 0.00069 0.00000 0.01043 0.01040 -2.87222 D5 -3.04353 0.00128 0.00000 0.02536 0.02433 -3.01920 D6 -0.09506 0.00057 0.00000 -0.00096 -0.00135 -0.09642 D7 1.09616 0.00132 0.00000 0.01935 0.01941 1.11557 D8 3.05107 0.00082 0.00000 0.01166 0.01109 3.06216 D9 -1.14551 0.00062 0.00000 0.00770 0.00856 -1.13695 D10 -1.02204 0.00075 0.00000 0.01551 0.01427 -1.00777 D11 0.93287 0.00025 0.00000 0.00782 0.00595 0.93882 D12 3.01947 0.00005 0.00000 0.00386 0.00342 3.02290 D13 -3.03908 -0.00031 0.00000 -0.00157 -0.00143 -3.04051 D14 -1.08417 -0.00081 0.00000 -0.00926 -0.00975 -1.09392 D15 1.00243 -0.00101 0.00000 -0.01321 -0.01227 0.99016 D16 -0.01137 -0.00237 0.00000 -0.05333 -0.05306 -0.06443 D17 -1.94928 -0.00133 0.00000 -0.06002 -0.06379 -2.01307 D18 2.22701 -0.00156 0.00000 -0.05638 -0.05727 2.16974 D19 1.61663 0.00035 0.00000 -0.00869 -0.00982 1.60682 D20 -0.32127 0.00138 0.00000 -0.01538 -0.02055 -0.34182 D21 -2.42816 0.00115 0.00000 -0.01173 -0.01403 -2.44220 D22 -2.81339 -0.00212 0.00000 -0.04073 -0.03980 -2.85319 D23 1.53189 -0.00108 0.00000 -0.04742 -0.05053 1.48136 D24 -0.57500 -0.00131 0.00000 -0.04377 -0.04402 -0.61902 D25 -0.18200 0.00089 0.00000 0.01682 0.01709 -0.16491 D26 2.78861 -0.00010 0.00000 -0.00170 -0.00118 2.78743 D27 -3.13078 0.00161 0.00000 0.04315 0.04281 -3.08798 D28 -0.16017 0.00062 0.00000 0.02463 0.02454 -0.13563 D29 1.26054 -0.00015 0.00000 -0.01962 -0.01925 1.24129 D30 -0.52356 -0.00167 0.00000 -0.04432 -0.04373 -0.56729 D31 3.07388 -0.00170 0.00000 -0.02770 -0.02750 3.04638 D32 -1.70841 0.00093 0.00000 -0.00068 -0.00054 -1.70895 D33 2.79068 -0.00060 0.00000 -0.02538 -0.02502 2.76565 D34 0.10493 -0.00063 0.00000 -0.00876 -0.00879 0.09614 D35 -2.93236 0.00028 0.00000 0.00686 0.00653 -2.92583 D36 -0.91695 -0.00008 0.00000 0.00288 0.00258 -0.91437 D37 1.28839 0.00028 0.00000 0.00374 0.00427 1.29266 D38 -0.85765 -0.00027 0.00000 -0.00204 -0.00267 -0.86032 D39 1.15776 -0.00063 0.00000 -0.00602 -0.00661 1.15115 D40 -2.92009 -0.00027 0.00000 -0.00516 -0.00492 -2.92501 D41 1.23273 0.00065 0.00000 0.01249 0.01220 1.24493 D42 -3.03504 0.00028 0.00000 0.00852 0.00825 -3.02679 D43 -0.82971 0.00064 0.00000 0.00937 0.00994 -0.81977 D44 0.91101 0.00061 0.00000 0.02448 0.02413 0.93514 D45 3.00668 0.00106 0.00000 0.03029 0.03025 3.03694 D46 -1.21989 0.00083 0.00000 0.03127 0.03105 -1.18884 D47 -0.79770 0.00093 0.00000 0.02221 0.02252 -0.77517 D48 1.29797 0.00138 0.00000 0.02802 0.02865 1.32662 D49 -2.92860 0.00115 0.00000 0.02901 0.02945 -2.89916 D50 -2.67057 0.00052 0.00000 0.00627 0.00617 -2.66440 D51 -0.57490 0.00098 0.00000 0.01208 0.01230 -0.56261 D52 1.48171 0.00075 0.00000 0.01307 0.01309 1.49480 D53 1.92432 0.00062 0.00000 0.02165 0.02223 1.94654 D54 -1.25233 0.00059 0.00000 0.03080 0.03108 -1.22125 D55 -0.06691 0.00028 0.00000 0.00898 0.00919 -0.05772 D56 3.03963 0.00025 0.00000 0.01813 0.01805 3.05768 D57 -2.81383 0.00079 0.00000 0.05094 0.05118 -2.76265 D58 0.29271 0.00076 0.00000 0.06010 0.06004 0.35275 D59 -0.12020 0.00002 0.00000 -0.00706 -0.00743 -0.12762 D60 -1.95868 0.00367 0.00000 0.00803 0.00789 -1.95079 D61 1.57275 0.00400 0.00000 0.07098 0.07137 1.64412 D62 1.89366 -0.00355 0.00000 -0.03034 -0.03090 1.86276 D63 0.05517 0.00010 0.00000 -0.01524 -0.01558 0.03959 D64 -2.69658 0.00043 0.00000 0.04771 0.04790 -2.64868 D65 -1.68251 -0.00425 0.00000 -0.07654 -0.07670 -1.75920 D66 2.76220 -0.00059 0.00000 -0.06145 -0.06138 2.70082 D67 0.01044 -0.00026 0.00000 0.00150 0.00210 0.01254 D68 0.05125 -0.00059 0.00000 0.00218 0.00205 0.05331 D69 -3.05914 -0.00058 0.00000 -0.00611 -0.00594 -3.06508 D70 -0.01824 0.00056 0.00000 -0.01118 -0.01131 -0.02956 D71 3.07947 0.00117 0.00000 0.00381 0.00332 3.08279 D72 -1.28465 -0.00234 0.00000 -0.03491 -0.03612 -1.32077 D73 -1.99355 0.00448 0.00000 0.05693 0.05775 -1.93580 D74 -0.02485 -0.00039 0.00000 0.01677 0.01705 -0.00779 D75 2.76515 -0.00071 0.00000 -0.04039 -0.04052 2.72463 D76 1.19549 0.00387 0.00000 0.04120 0.04228 1.23777 D77 -3.11899 -0.00100 0.00000 0.00104 0.00158 -3.11740 D78 -0.32899 -0.00132 0.00000 -0.05612 -0.05599 -0.38498 D79 1.23068 -0.00156 0.00000 -0.02338 -0.02041 1.21028 D80 -2.26250 -0.00188 0.00000 -0.08054 -0.07798 -2.34048 D81 2.97806 -0.00269 0.00000 -0.10836 -0.10747 2.87058 D82 1.04583 -0.00207 0.00000 -0.11285 -0.11053 0.93530 D83 -1.19001 -0.00423 0.00000 -0.13495 -0.13318 -1.32319 D84 -0.59921 0.00113 0.00000 0.02195 0.02220 -0.57701 D85 -2.71447 0.00006 0.00000 0.01147 0.01099 -2.70349 D86 1.47911 0.00014 0.00000 0.01367 0.01336 1.49247 D87 1.34152 0.00152 0.00000 0.04109 0.04309 1.38460 D88 -0.77375 0.00046 0.00000 0.03061 0.03187 -0.74188 D89 -2.86334 0.00054 0.00000 0.03281 0.03424 -2.82910 D90 -2.81916 0.00122 0.00000 0.02776 0.02824 -2.79092 D91 1.34876 0.00015 0.00000 0.01728 0.01703 1.36579 D92 -0.74083 0.00024 0.00000 0.01948 0.01940 -0.72144 D93 -0.33194 0.00384 0.00000 0.10812 0.10511 -0.22683 D94 -2.36771 0.00402 0.00000 0.10274 0.09986 -2.26785 D95 1.77256 0.00362 0.00000 0.10858 0.10555 1.87811 Item Value Threshold Converged? Maximum Force 0.024534 0.000450 NO RMS Force 0.003304 0.000300 NO Maximum Displacement 0.159307 0.001800 NO RMS Displacement 0.034736 0.001200 NO Predicted change in Energy=-1.088231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375963 0.717806 -0.558090 2 6 0 0.005565 0.079114 0.595074 3 6 0 -0.011532 -1.320167 0.627699 4 6 0 0.151658 -1.998712 -0.543083 5 6 0 2.413020 -1.398153 -0.662778 6 6 0 2.860493 -1.746177 -2.034999 7 8 0 3.112939 -0.538078 -2.704179 8 6 0 2.925780 0.535416 -1.840252 9 6 0 2.481642 -0.035706 -0.528847 10 6 0 0.166651 0.070046 -1.941916 11 6 0 -0.396235 -1.348728 -1.813498 12 1 0 0.500120 1.784403 -0.556016 13 1 0 -0.071426 0.633389 1.511198 14 1 0 0.024760 -1.832025 1.570287 15 1 0 0.230618 -3.069620 -0.537097 16 1 0 2.499535 -2.121090 0.109614 17 8 0 3.033036 -2.800631 -2.558481 18 8 0 3.134122 1.664902 -2.151788 19 1 0 2.642182 0.520976 0.361791 20 1 0 1.143404 -0.079631 -2.324266 21 1 0 -0.411927 0.707594 -2.593355 22 1 0 -0.123600 -1.915941 -2.693850 23 1 0 -1.478272 -1.353340 -1.731698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369274 0.000000 3 C 2.389474 1.399766 0.000000 4 C 2.725804 2.373627 1.363005 0.000000 5 C 2.939021 3.091981 2.747702 2.342809 0.000000 6 C 3.798074 4.289474 3.939540 3.102801 1.484704 7 O 3.697834 4.574032 4.634155 3.946260 2.323130 8 C 2.859855 3.829710 4.261664 3.974947 2.321220 9 C 2.236631 2.721643 3.033703 3.046706 1.370733 10 C 1.542199 2.542115 2.927006 2.497342 2.972873 11 C 2.538287 2.828674 2.471489 1.528601 3.036201 12 H 1.073800 2.116034 3.361744 3.799151 3.714734 13 H 2.118782 1.073514 2.144887 3.346310 3.876314 14 H 3.339906 2.145661 1.073213 2.123727 3.298273 15 H 3.790272 3.353652 2.115649 1.073831 2.751813 16 H 3.607592 3.361020 2.686140 2.439982 1.061466 17 O 4.841591 5.234828 4.648969 3.606556 2.438248 18 O 3.323297 4.455092 5.150857 4.990500 3.481300 19 H 2.453706 2.683545 3.240790 3.656547 2.187536 20 H 2.084286 3.137264 3.403955 2.799830 2.472038 21 H 2.182470 3.276487 3.827182 3.441706 4.017664 22 H 3.427486 3.848890 3.376418 2.169889 3.290563 23 H 3.017480 3.109271 2.778342 2.118015 4.035685 6 7 8 9 10 6 C 0.000000 7 O 1.403935 0.000000 8 C 2.290820 1.390607 0.000000 9 C 2.310353 2.320125 1.497739 0.000000 10 C 3.250248 3.103461 2.799946 2.714245 0.000000 11 C 3.288360 3.710090 3.819228 3.414166 1.531748 12 H 4.497082 4.103089 3.015469 2.690718 2.229561 13 H 5.180155 5.411277 4.497228 3.335810 3.506855 14 H 4.587684 5.429751 5.064827 3.697214 3.996695 15 H 3.303250 4.405987 4.685979 3.777804 3.440219 16 H 2.206857 3.286277 3.322753 2.181004 3.801604 17 O 1.189822 2.268646 3.414171 3.473940 4.103303 18 O 3.424029 2.271278 1.190042 2.439618 3.375425 19 H 3.306395 3.277709 2.220277 1.062499 3.411547 20 H 2.410280 2.057565 1.946643 2.239718 1.059547 21 H 4.128134 3.740142 3.425945 3.631450 1.079627 22 H 3.060673 3.517641 4.004561 3.874249 2.143314 23 H 4.367058 4.763359 4.793210 4.343262 2.185404 11 12 13 14 15 11 C 0.000000 12 H 3.493025 0.000000 13 H 3.884314 2.434106 0.000000 14 H 3.443953 4.222047 2.467997 0.000000 15 H 2.232401 4.861535 4.242525 2.452567 0.000000 16 H 3.560953 4.437746 4.020128 2.888189 2.542818 17 O 3.797753 5.607857 6.163803 5.199486 3.465819 18 O 4.654012 3.082002 4.975643 5.979170 5.783879 19 H 4.178475 2.650857 2.949143 3.721287 4.417694 20 H 2.059607 2.648612 4.085951 4.414724 3.600998 21 H 2.199291 2.478326 4.119321 4.896557 4.348380 22 H 1.082165 4.318786 4.917748 4.267542 2.471443 23 H 1.085134 3.891233 4.054958 3.659419 2.700555 16 17 18 19 20 16 H 0.000000 17 O 2.804484 0.000000 18 O 4.455376 4.485153 0.000000 19 H 2.657905 4.440026 2.805111 0.000000 20 H 3.454044 3.321055 2.652565 3.134002 0.000000 21 H 4.876895 4.916974 3.699443 4.253856 1.763855 22 H 3.844780 3.281060 4.871245 4.788012 2.261400 23 H 4.450036 4.809379 5.528150 4.987374 2.974333 21 22 23 21 H 0.000000 22 H 2.641244 0.000000 23 H 2.475276 1.754250 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267914 1.414877 0.220500 2 6 0 2.249460 0.934804 -0.604732 3 6 0 2.374960 -0.447266 -0.787694 4 6 0 1.644778 -1.276558 0.010362 5 6 0 -0.349244 -0.676656 -1.063299 6 6 0 -1.448886 -1.203111 -0.215964 7 8 0 -2.105703 -0.094460 0.341277 8 6 0 -1.549397 1.084346 -0.143208 9 6 0 -0.424385 0.691958 -1.050733 10 6 0 0.730462 0.583756 1.403192 11 6 0 1.365379 -0.809750 1.438875 12 1 0 1.094155 2.473041 0.276573 13 1 0 2.776918 1.607295 -1.254330 14 1 0 2.893427 -0.826399 -1.647483 15 1 0 1.653592 -2.336005 -0.164587 16 1 0 0.048451 -1.287493 -1.834938 17 8 0 -1.808391 -2.317085 -0.002669 18 8 0 -1.968877 2.163133 0.133296 19 1 0 -0.109378 1.365601 -1.809602 20 1 0 -0.284029 0.392805 1.164475 21 1 0 0.815449 1.121781 2.335340 22 1 0 0.694922 -1.488388 1.949775 23 1 0 2.314012 -0.813343 1.965750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2290934 0.8505217 0.6540674 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2634002114 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 -0.011396 -0.006821 -0.022288 Ang= -2.97 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.583163897 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017125807 -0.000306173 -0.004031049 2 6 0.000156113 0.008572490 -0.003055338 3 6 -0.000601960 -0.006077612 -0.004145304 4 6 -0.015276063 -0.002876426 0.001824760 5 6 0.011049656 0.008528467 0.002669490 6 6 -0.002039856 -0.000991662 0.000080133 7 8 -0.001536988 -0.000675484 -0.000704137 8 6 0.013846794 0.002289583 0.011645963 9 6 0.009226305 -0.005134950 0.003496203 10 6 0.004490014 -0.006003054 0.013494378 11 6 0.003162312 -0.001208470 -0.000082549 12 1 0.003728300 -0.000148333 0.000536500 13 1 0.002029179 -0.000123197 0.000093962 14 1 -0.000317626 0.000100163 0.000041138 15 1 0.002556507 0.000243723 0.000074572 16 1 0.002185925 0.000032696 -0.000457111 17 8 -0.000633805 -0.000136166 -0.000353965 18 8 0.000175499 -0.000068217 -0.001680006 19 1 0.002302033 -0.001174152 0.000069030 20 1 -0.014567953 0.006648730 -0.021182217 21 1 -0.001880714 -0.001010564 0.000719680 22 1 -0.000822924 -0.001288881 0.000696306 23 1 -0.000104942 0.000807489 0.000249559 ------------------------------------------------------------------- Cartesian Forces: Max 0.021182217 RMS 0.005851190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013927573 RMS 0.002031118 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 --- -0.01798 0.00941 0.01119 0.01193 0.01678 Eigenvalues --- 0.01958 0.02046 0.02252 0.02329 0.02918 Eigenvalues --- 0.03124 0.03262 0.03391 0.03622 0.03888 Eigenvalues --- 0.04504 0.04663 0.05074 0.05864 0.06222 Eigenvalues --- 0.06835 0.07047 0.07270 0.07334 0.07724 Eigenvalues --- 0.07852 0.08558 0.09389 0.09891 0.10151 Eigenvalues --- 0.12038 0.12225 0.14037 0.14749 0.15530 Eigenvalues --- 0.15748 0.16915 0.17893 0.19831 0.22868 Eigenvalues --- 0.24144 0.25002 0.25610 0.28051 0.30476 Eigenvalues --- 0.32379 0.35404 0.35601 0.35717 0.36419 Eigenvalues --- 0.36421 0.36869 0.36963 0.36968 0.36973 Eigenvalues --- 0.38118 0.39284 0.40214 0.43618 0.44375 Eigenvalues --- 0.44589 1.11230 1.112591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D18 D16 D81 1 0.41695 0.39516 0.18581 0.18226 0.17505 D83 D82 D17 D4 D3 1 0.16929 0.16290 0.15870 -0.15742 -0.15538 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04358 -0.07095 0.00724 -0.01798 2 R2 -0.08635 0.41695 0.00031 0.00941 3 R3 0.02255 -0.00723 -0.00138 0.01119 4 R4 0.00115 0.00179 0.01016 0.01193 5 R5 -0.04217 0.08343 -0.00682 0.01678 6 R6 -0.00012 0.00171 -0.00138 0.01958 7 R7 0.03414 -0.06099 0.00235 0.02046 8 R8 -0.00018 0.00052 -0.00548 0.02252 9 R9 -0.07380 0.39516 0.00240 0.02329 10 R10 0.00325 -0.00299 0.00063 0.02918 11 R11 0.00115 0.00122 -0.00383 0.03124 12 R12 -0.00010 0.00032 0.00538 0.03262 13 R13 0.04762 -0.07419 -0.00514 0.03391 14 R14 0.00179 -0.00039 0.00062 0.03622 15 R15 0.00205 -0.00622 0.00355 0.03888 16 R16 0.00132 -0.00054 0.00218 0.04504 17 R17 -0.00068 -0.00158 0.00265 0.04663 18 R18 -0.00436 -0.01463 -0.00189 0.05074 19 R19 0.00138 0.00064 0.01353 0.05864 20 R20 0.41160 0.02100 -0.00280 0.06222 21 R21 0.00201 0.00242 0.00276 0.06835 22 R22 0.00027 0.00556 -0.00060 0.07047 23 R23 -0.00399 -0.00474 0.00238 0.07270 24 R24 -0.00109 -0.00640 -0.00548 0.07334 25 R25 -0.00027 0.00191 -0.00041 0.07724 26 R26 -0.00180 0.00037 -0.00166 0.07852 27 A1 0.04740 -0.05374 -0.00474 0.08558 28 A2 -0.02858 0.01462 0.00422 0.09389 29 A3 -0.01089 -0.00044 0.00246 0.09891 30 A4 0.12406 -0.07258 -0.00284 0.10151 31 A5 -0.05164 -0.00248 0.00054 0.12038 32 A6 -0.00351 0.03197 0.00378 0.12225 33 A7 -0.00694 0.01697 0.00127 0.14037 34 A8 -0.00572 -0.00911 0.00018 0.14749 35 A9 0.00871 -0.00806 0.00023 0.15530 36 A10 -0.01757 0.01699 0.00010 0.15748 37 A11 0.01332 -0.01743 -0.00031 0.16915 38 A12 0.00043 -0.00420 -0.00012 0.17893 39 A13 0.04218 -0.04430 0.00165 0.19831 40 A14 -0.03149 0.01024 0.00010 0.22868 41 A15 -0.00998 0.02017 -0.00051 0.24144 42 A16 0.06218 -0.03198 -0.00019 0.25002 43 A17 0.01286 -0.04203 0.00038 0.25610 44 A18 -0.01280 0.02426 -0.00220 0.28051 45 A19 -0.00762 -0.03396 -0.00078 0.30476 46 A20 0.03281 -0.01323 -0.00305 0.32379 47 A21 0.09826 -0.07238 0.00015 0.35404 48 A22 -0.00813 0.01657 -0.00010 0.35601 49 A23 -0.02029 0.01542 0.00011 0.35717 50 A24 -0.03514 0.02661 0.00024 0.36419 51 A25 0.00516 -0.01153 0.00003 0.36421 52 A26 -0.00023 -0.00092 -0.00007 0.36869 53 A27 -0.00500 0.01246 -0.00060 0.36963 54 A28 0.00262 -0.00974 -0.00004 0.36968 55 A29 0.00731 0.00026 -0.00064 0.36973 56 A30 -0.00523 -0.00717 -0.00089 0.38118 57 A31 -0.01532 0.00359 -0.00007 0.39284 58 A32 -0.00211 0.00833 -0.00375 0.40214 59 A33 0.05340 -0.03461 -0.00230 0.43618 60 A34 -0.03435 -0.01029 -0.00329 0.44375 61 A35 -0.04973 -0.00538 0.00367 0.44589 62 A36 0.02006 -0.02717 0.00034 1.11230 63 A37 0.14837 -0.07884 0.00017 1.11259 64 A38 -0.00728 0.00537 0.000001000.00000 65 A39 -0.01992 0.03291 0.000001000.00000 66 A40 -0.03156 0.01382 0.000001000.00000 67 A41 -0.00085 0.00076 0.000001000.00000 68 A42 0.00412 -0.01393 0.000001000.00000 69 A43 -0.00147 -0.00887 0.000001000.00000 70 A44 -0.01114 0.02632 0.000001000.00000 71 A45 0.00731 0.00750 0.000001000.00000 72 A46 0.00122 -0.01147 0.000001000.00000 73 A47 -0.00284 0.00897 0.000001000.00000 74 A48 0.00318 0.01469 0.000001000.00000 75 A49 -0.00680 -0.02499 0.000001000.00000 76 A50 -0.00292 0.02082 0.000001000.00000 77 A51 0.00830 -0.01332 0.000001000.00000 78 A52 0.00129 -0.00691 0.000001000.00000 79 A53 -0.10313 0.10833 0.000001000.00000 80 D1 -0.02513 -0.03825 0.000001000.00000 81 D2 -0.04447 -0.04030 0.000001000.00000 82 D3 0.14712 -0.15538 0.000001000.00000 83 D4 0.12778 -0.15742 0.000001000.00000 84 D5 0.00933 -0.00165 0.000001000.00000 85 D6 -0.01001 -0.00370 0.000001000.00000 86 D7 0.00031 0.02172 0.000001000.00000 87 D8 -0.01336 0.01583 0.000001000.00000 88 D9 -0.02222 0.01668 0.000001000.00000 89 D10 0.01411 0.01710 0.000001000.00000 90 D11 0.00044 0.01120 0.000001000.00000 91 D12 -0.00842 0.01205 0.000001000.00000 92 D13 -0.00841 0.00308 0.000001000.00000 93 D14 -0.02208 -0.00282 0.000001000.00000 94 D15 -0.03095 -0.00196 0.000001000.00000 95 D16 -0.19477 0.18226 0.000001000.00000 96 D17 -0.18363 0.15870 0.000001000.00000 97 D18 -0.18683 0.18581 0.000001000.00000 98 D19 -0.06430 0.07525 0.000001000.00000 99 D20 -0.05316 0.05168 0.000001000.00000 100 D21 -0.05636 0.07879 0.000001000.00000 101 D22 -0.06065 0.04025 0.000001000.00000 102 D23 -0.04951 0.01668 0.000001000.00000 103 D24 -0.05271 0.04380 0.000001000.00000 104 D25 0.03344 0.00669 0.000001000.00000 105 D26 0.01099 -0.02090 0.000001000.00000 106 D27 0.05458 0.00887 0.000001000.00000 107 D28 0.03214 -0.01873 0.000001000.00000 108 D29 -0.05366 0.03268 0.000001000.00000 109 D30 -0.14213 0.09132 0.000001000.00000 110 D31 -0.01496 -0.03962 0.000001000.00000 111 D32 -0.03239 0.06204 0.000001000.00000 112 D33 -0.12086 0.12068 0.000001000.00000 113 D34 0.00632 -0.01026 0.000001000.00000 114 D35 0.00282 0.01715 0.000001000.00000 115 D36 0.00515 0.01361 0.000001000.00000 116 D37 -0.00123 0.01976 0.000001000.00000 117 D38 -0.01047 0.01237 0.000001000.00000 118 D39 -0.00814 0.00883 0.000001000.00000 119 D40 -0.01452 0.01499 0.000001000.00000 120 D41 0.00108 0.01330 0.000001000.00000 121 D42 0.00341 0.00976 0.000001000.00000 122 D43 -0.00297 0.01592 0.000001000.00000 123 D44 0.07846 -0.04885 0.000001000.00000 124 D45 0.07496 -0.00761 0.000001000.00000 125 D46 0.07418 -0.02290 0.000001000.00000 126 D47 0.00400 0.01726 0.000001000.00000 127 D48 0.00050 0.05850 0.000001000.00000 128 D49 -0.00028 0.04321 0.000001000.00000 129 D50 -0.04393 0.07719 0.000001000.00000 130 D51 -0.04743 0.11843 0.000001000.00000 131 D52 -0.04821 0.10315 0.000001000.00000 132 D53 0.02548 -0.00747 0.000001000.00000 133 D54 0.02203 -0.00689 0.000001000.00000 134 D55 -0.00473 0.01666 0.000001000.00000 135 D56 -0.00818 0.01725 0.000001000.00000 136 D57 0.13148 -0.10759 0.000001000.00000 137 D58 0.12803 -0.10701 0.000001000.00000 138 D59 -0.00169 -0.01061 0.000001000.00000 139 D60 -0.00086 0.01998 0.000001000.00000 140 D61 0.14642 -0.10594 0.000001000.00000 141 D62 0.00174 -0.04843 0.000001000.00000 142 D63 0.00256 -0.01783 0.000001000.00000 143 D64 0.14984 -0.14375 0.000001000.00000 144 D65 -0.14246 0.08435 0.000001000.00000 145 D66 -0.14164 0.11495 0.000001000.00000 146 D67 0.00564 -0.01098 0.000001000.00000 147 D68 0.00548 -0.00927 0.000001000.00000 148 D69 0.00846 -0.00959 0.000001000.00000 149 D70 -0.00347 -0.00236 0.000001000.00000 150 D71 -0.00428 0.04438 0.000001000.00000 151 D72 -0.05403 0.03485 0.000001000.00000 152 D73 0.04837 0.02832 0.000001000.00000 153 D74 0.00040 0.01311 0.000001000.00000 154 D75 -0.12967 0.13283 0.000001000.00000 155 D76 0.04931 -0.02242 0.000001000.00000 156 D77 0.00134 -0.03763 0.000001000.00000 157 D78 -0.12874 0.08209 0.000001000.00000 158 D79 0.00225 0.00352 0.000001000.00000 159 D80 -0.12783 0.12324 0.000001000.00000 160 D81 -0.22261 0.17505 0.000001000.00000 161 D82 -0.21513 0.16290 0.000001000.00000 162 D83 -0.23051 0.16929 0.000001000.00000 163 D84 0.08505 -0.08769 0.000001000.00000 164 D85 0.08475 -0.12440 0.000001000.00000 165 D86 0.07988 -0.12124 0.000001000.00000 166 D87 0.08362 -0.08968 0.000001000.00000 167 D88 0.08331 -0.12639 0.000001000.00000 168 D89 0.07845 -0.12323 0.000001000.00000 169 D90 0.08180 -0.08236 0.000001000.00000 170 D91 0.08150 -0.11906 0.000001000.00000 171 D92 0.07663 -0.11590 0.000001000.00000 172 D93 0.18409 -0.10526 0.000001000.00000 173 D94 0.18807 -0.11154 0.000001000.00000 174 D95 0.18549 -0.13052 0.000001000.00000 RFO step: Lambda0=2.551638329D-03 Lambda=-1.30480263D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.03355186 RMS(Int)= 0.00377189 Iteration 2 RMS(Cart)= 0.00277223 RMS(Int)= 0.00163977 Iteration 3 RMS(Cart)= 0.00002796 RMS(Int)= 0.00163959 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00163959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58755 -0.00471 0.00000 0.00752 0.00787 2.59542 R2 4.22662 0.01112 0.00000 -0.03424 -0.03269 4.19393 R3 2.91433 -0.00207 0.00000 -0.01286 -0.01118 2.90315 R4 2.02919 0.00028 0.00000 0.00060 0.00060 2.02979 R5 2.64517 0.00485 0.00000 -0.00741 -0.00765 2.63752 R6 2.02865 -0.00013 0.00000 -0.00097 -0.00097 2.02768 R7 2.57571 -0.00388 0.00000 0.00899 0.00852 2.58423 R8 2.02808 -0.00002 0.00000 -0.00012 -0.00012 2.02796 R9 4.42727 0.01145 0.00000 0.00548 0.00185 4.42912 R10 2.88864 -0.00088 0.00000 -0.00727 -0.00801 2.88063 R11 2.02925 -0.00005 0.00000 -0.00071 -0.00071 2.02854 R12 2.80568 0.00006 0.00000 -0.00153 -0.00243 2.80326 R13 2.59031 -0.00409 0.00000 0.00997 0.01044 2.60074 R14 2.00588 -0.00018 0.00000 0.00146 0.00146 2.00734 R15 2.65305 0.00074 0.00000 0.00461 0.00303 2.65609 R16 2.24844 0.00018 0.00000 0.00056 0.00056 2.24900 R17 2.62787 0.00089 0.00000 0.00362 0.00348 2.63134 R18 2.83032 -0.00040 0.00000 -0.00828 -0.01127 2.81905 R19 2.24885 0.00041 0.00000 0.00103 0.00103 2.24989 R20 3.67862 0.01393 0.00000 0.23105 0.23365 3.91227 R21 2.00783 -0.00021 0.00000 0.00216 0.00216 2.00999 R22 2.89458 0.00132 0.00000 0.00775 0.00934 2.90393 R23 2.00225 0.00144 0.00000 0.01008 0.01366 2.01591 R24 2.04020 -0.00002 0.00000 0.00118 0.00118 2.04138 R25 2.04500 -0.00010 0.00000 -0.00108 -0.00108 2.04392 R26 2.05061 0.00012 0.00000 -0.00008 -0.00008 2.05052 A1 1.65742 -0.00067 0.00000 -0.00130 -0.00319 1.65423 A2 2.12123 0.00004 0.00000 -0.00287 -0.00257 2.11865 A3 2.08629 -0.00041 0.00000 -0.00445 -0.00501 2.08128 A4 1.56880 0.00179 0.00000 0.05889 0.05918 1.62798 A5 1.79852 -0.00170 0.00000 -0.04467 -0.04280 1.75571 A6 2.02043 0.00060 0.00000 0.00291 0.00291 2.02334 A7 2.08199 0.00008 0.00000 -0.00596 -0.00530 2.07668 A8 2.09124 -0.00032 0.00000 -0.00164 -0.00208 2.08916 A9 2.08906 0.00015 0.00000 0.00237 0.00202 2.09108 A10 2.06710 0.00007 0.00000 -0.00123 -0.00172 2.06537 A11 2.09074 -0.00019 0.00000 0.00014 0.00048 2.09122 A12 2.10940 0.00004 0.00000 -0.00101 -0.00087 2.10853 A13 1.60264 -0.00125 0.00000 -0.00661 -0.00678 1.59586 A14 2.04799 -0.00056 0.00000 -0.01238 -0.01229 2.03570 A15 2.09496 0.00042 0.00000 0.00198 0.00186 2.09682 A16 1.76655 0.00097 0.00000 0.02155 0.02118 1.78773 A17 1.75682 -0.00034 0.00000 -0.00250 -0.00252 1.75430 A18 2.04322 0.00042 0.00000 0.00447 0.00466 2.04788 A19 1.85255 -0.00257 0.00000 -0.02852 -0.02915 1.82340 A20 1.87352 0.00077 0.00000 0.01537 0.01576 1.88928 A21 1.43731 0.00095 0.00000 0.03548 0.03538 1.47269 A22 1.88410 0.00065 0.00000 -0.00041 0.00021 1.88432 A23 2.08096 -0.00021 0.00000 -0.00456 -0.00467 2.07629 A24 2.21652 -0.00020 0.00000 -0.00807 -0.00886 2.20766 A25 1.86818 -0.00034 0.00000 -0.00040 -0.00118 1.86700 A26 2.28906 0.00024 0.00000 0.00340 0.00378 2.29284 A27 2.12566 0.00010 0.00000 -0.00312 -0.00275 2.12291 A28 1.92193 -0.00085 0.00000 -0.00097 -0.00108 1.92085 A29 1.86451 -0.00037 0.00000 0.00188 0.00260 1.86711 A30 2.14895 0.00001 0.00000 -0.00466 -0.00651 2.14244 A31 1.29206 -0.00175 0.00000 -0.06204 -0.05846 1.23360 A32 2.26927 0.00038 0.00000 0.00367 0.00436 2.27363 A33 1.39561 0.00176 0.00000 0.03928 0.03962 1.43523 A34 1.97695 -0.00102 0.00000 -0.00927 -0.01283 1.96412 A35 1.86132 -0.00125 0.00000 -0.02289 -0.02352 1.83779 A36 1.71051 -0.00150 0.00000 -0.00110 -0.00066 1.70985 A37 1.54749 0.00249 0.00000 0.07665 0.07831 1.62580 A38 1.88421 0.00095 0.00000 0.00069 -0.00065 1.88356 A39 2.22716 -0.00040 0.00000 -0.01491 -0.01602 2.21114 A40 2.08216 -0.00062 0.00000 -0.01266 -0.01277 2.06939 A41 1.94303 0.00025 0.00000 0.00012 -0.00239 1.94063 A42 1.83177 0.00211 0.00000 0.03462 0.03359 1.86536 A43 1.94564 -0.00110 0.00000 -0.01088 -0.00879 1.93685 A44 1.81128 -0.00084 0.00000 0.01165 0.01770 1.82898 A45 1.98299 0.00041 0.00000 -0.01080 -0.01208 1.97092 A46 1.93875 -0.00066 0.00000 -0.01994 -0.02377 1.91498 A47 1.90902 0.00017 0.00000 0.00039 0.00208 1.91110 A48 1.94221 0.00015 0.00000 0.00029 0.00028 1.94249 A49 1.86810 -0.00073 0.00000 -0.00758 -0.00867 1.85944 A50 1.90150 0.00048 0.00000 0.01075 0.01027 1.91177 A51 1.95701 -0.00007 0.00000 -0.00496 -0.00549 1.95152 A52 1.88632 -0.00002 0.00000 0.00074 0.00103 1.88735 A53 2.35988 -0.00345 0.00000 -0.09634 -0.09685 2.26303 D1 -1.13358 -0.00170 0.00000 -0.03036 -0.03075 -1.16433 D2 1.78921 -0.00215 0.00000 -0.05708 -0.05650 1.73271 D3 0.48819 0.00000 0.00000 0.03795 0.03677 0.52496 D4 -2.87222 -0.00045 0.00000 0.01122 0.01103 -2.86119 D5 -3.01920 0.00084 0.00000 0.02447 0.02282 -2.99638 D6 -0.09642 0.00039 0.00000 -0.00225 -0.00293 -0.09935 D7 1.11557 0.00105 0.00000 0.02919 0.02904 1.14460 D8 3.06216 0.00117 0.00000 0.02336 0.02193 3.08408 D9 -1.13695 0.00083 0.00000 0.02187 0.02221 -1.11474 D10 -1.00777 0.00086 0.00000 0.02621 0.02495 -0.98282 D11 0.93882 0.00098 0.00000 0.02038 0.01784 0.95666 D12 3.02290 0.00065 0.00000 0.01889 0.01813 3.04103 D13 -3.04051 -0.00002 0.00000 0.01306 0.01309 -3.02742 D14 -1.09392 0.00010 0.00000 0.00724 0.00598 -1.08794 D15 0.99016 -0.00024 0.00000 0.00574 0.00627 0.99643 D16 -0.06443 -0.00061 0.00000 -0.05346 -0.05292 -0.11735 D17 -2.01307 -0.00086 0.00000 -0.08525 -0.09073 -2.10380 D18 2.16974 -0.00076 0.00000 -0.07659 -0.07775 2.09199 D19 1.60682 -0.00030 0.00000 -0.01884 -0.02027 1.58655 D20 -0.34182 -0.00054 0.00000 -0.05063 -0.05807 -0.39989 D21 -2.44220 -0.00044 0.00000 -0.04197 -0.04510 -2.48729 D22 -2.85319 -0.00123 0.00000 -0.03906 -0.03788 -2.89107 D23 1.48136 -0.00148 0.00000 -0.07085 -0.07569 1.40567 D24 -0.61902 -0.00138 0.00000 -0.06219 -0.06271 -0.68173 D25 -0.16491 0.00038 0.00000 0.01071 0.01129 -0.15363 D26 2.78743 -0.00005 0.00000 -0.00170 -0.00085 2.78658 D27 -3.08798 0.00090 0.00000 0.03791 0.03758 -3.05039 D28 -0.13563 0.00046 0.00000 0.02550 0.02545 -0.11018 D29 1.24129 -0.00005 0.00000 -0.01752 -0.01706 1.22423 D30 -0.56729 -0.00038 0.00000 -0.03649 -0.03551 -0.60280 D31 3.04638 -0.00112 0.00000 -0.02409 -0.02377 3.02261 D32 -1.70895 0.00042 0.00000 -0.00511 -0.00495 -1.71390 D33 2.76565 0.00009 0.00000 -0.02408 -0.02341 2.74225 D34 0.09614 -0.00066 0.00000 -0.01167 -0.01166 0.08448 D35 -2.92583 0.00047 0.00000 0.02360 0.02307 -2.90277 D36 -0.91437 0.00034 0.00000 0.01657 0.01638 -0.89799 D37 1.29266 0.00045 0.00000 0.01935 0.01958 1.31224 D38 -0.86032 -0.00028 0.00000 0.01234 0.01172 -0.84860 D39 1.15115 -0.00041 0.00000 0.00531 0.00503 1.15618 D40 -2.92501 -0.00030 0.00000 0.00808 0.00823 -2.91678 D41 1.24493 0.00038 0.00000 0.02352 0.02311 1.26804 D42 -3.02679 0.00025 0.00000 0.01650 0.01643 -3.01036 D43 -0.81977 0.00036 0.00000 0.01927 0.01963 -0.80014 D44 0.93514 -0.00032 0.00000 0.01718 0.01646 0.95161 D45 3.03694 0.00049 0.00000 0.03103 0.03087 3.06781 D46 -1.18884 0.00011 0.00000 0.02751 0.02707 -1.16177 D47 -0.77517 0.00076 0.00000 0.01637 0.01627 -0.75890 D48 1.32662 0.00156 0.00000 0.03022 0.03068 1.35730 D49 -2.89916 0.00118 0.00000 0.02670 0.02688 -2.87228 D50 -2.66440 0.00041 0.00000 0.00465 0.00447 -2.65994 D51 -0.56261 0.00122 0.00000 0.01850 0.01888 -0.54373 D52 1.49480 0.00084 0.00000 0.01498 0.01507 1.50987 D53 1.94654 0.00062 0.00000 0.02413 0.02498 1.97152 D54 -1.22125 0.00045 0.00000 0.01878 0.01920 -1.20205 D55 -0.05772 0.00069 0.00000 0.02064 0.02097 -0.03675 D56 3.05768 0.00052 0.00000 0.01528 0.01519 3.07287 D57 -2.76265 0.00025 0.00000 0.04877 0.04902 -2.71363 D58 0.35275 0.00008 0.00000 0.04342 0.04324 0.39599 D59 -0.12762 -0.00034 0.00000 -0.02132 -0.02170 -0.14933 D60 -1.95079 0.00149 0.00000 -0.01094 -0.01116 -1.96195 D61 1.64412 0.00177 0.00000 0.05544 0.05581 1.69993 D62 1.86276 -0.00262 0.00000 -0.04696 -0.04766 1.81510 D63 0.03959 -0.00079 0.00000 -0.03658 -0.03712 0.00248 D64 -2.64868 -0.00051 0.00000 0.02980 0.02985 -2.61883 D65 -1.75920 -0.00211 0.00000 -0.07654 -0.07677 -1.83597 D66 2.70082 -0.00028 0.00000 -0.06615 -0.06623 2.63459 D67 0.01254 0.00000 0.00000 0.00022 0.00074 0.01328 D68 0.05331 -0.00033 0.00000 0.00554 0.00537 0.05868 D69 -3.06508 -0.00018 0.00000 0.01017 0.01035 -3.05473 D70 -0.02956 -0.00019 0.00000 -0.02722 -0.02752 -0.05708 D71 3.08279 0.00067 0.00000 0.00190 0.00110 3.08389 D72 -1.32077 -0.00159 0.00000 -0.04561 -0.04743 -1.36819 D73 -1.93580 0.00234 0.00000 0.06539 0.06670 -1.86910 D74 -0.00779 0.00064 0.00000 0.04030 0.04076 0.03297 D75 2.72463 0.00041 0.00000 -0.02069 -0.02121 2.70342 D76 1.23777 0.00141 0.00000 0.03374 0.03541 1.27318 D77 -3.11740 -0.00029 0.00000 0.00864 0.00947 -3.10793 D78 -0.38498 -0.00052 0.00000 -0.05234 -0.05250 -0.43748 D79 1.21028 -0.00047 0.00000 -0.01248 -0.00797 1.20231 D80 -2.34048 -0.00070 0.00000 -0.07347 -0.06995 -2.41043 D81 2.87058 -0.00240 0.00000 -0.12859 -0.12719 2.74339 D82 0.93530 -0.00187 0.00000 -0.13446 -0.13109 0.80421 D83 -1.32319 -0.00288 0.00000 -0.15349 -0.15059 -1.47378 D84 -0.57701 0.00017 0.00000 0.02242 0.02287 -0.55414 D85 -2.70349 -0.00042 0.00000 0.01508 0.01469 -2.68880 D86 1.49247 -0.00067 0.00000 0.01014 0.01006 1.50253 D87 1.38460 0.00227 0.00000 0.06855 0.07038 1.45499 D88 -0.74188 0.00168 0.00000 0.06121 0.06220 -0.67968 D89 -2.82910 0.00143 0.00000 0.05627 0.05757 -2.77153 D90 -2.79092 0.00114 0.00000 0.04596 0.04630 -2.74461 D91 1.36579 0.00055 0.00000 0.03861 0.03812 1.40391 D92 -0.72144 0.00030 0.00000 0.03368 0.03349 -0.68795 D93 -0.22683 0.00341 0.00000 0.13699 0.13243 -0.09440 D94 -2.26785 0.00263 0.00000 0.11769 0.11245 -2.15539 D95 1.87811 0.00301 0.00000 0.13418 0.12894 2.00705 Item Value Threshold Converged? Maximum Force 0.013928 0.000450 NO RMS Force 0.002031 0.000300 NO Maximum Displacement 0.194506 0.001800 NO RMS Displacement 0.034990 0.001200 NO Predicted change in Energy=-6.412642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394052 0.698672 -0.590966 2 6 0 0.008594 0.077614 0.571804 3 6 0 -0.022138 -1.317078 0.615564 4 6 0 0.155544 -2.007193 -0.551597 5 6 0 2.413845 -1.386729 -0.643490 6 6 0 2.835227 -1.724561 -2.025098 7 8 0 3.108542 -0.510802 -2.679032 8 6 0 2.964092 0.552685 -1.791880 9 6 0 2.491618 -0.020383 -0.498142 10 6 0 0.141497 0.055796 -1.963223 11 6 0 -0.411370 -1.370334 -1.815204 12 1 0 0.549464 1.761488 -0.591676 13 1 0 -0.043850 0.641182 1.483381 14 1 0 0.004420 -1.821976 1.562146 15 1 0 0.246685 -3.076670 -0.536870 16 1 0 2.536202 -2.111537 0.123347 17 8 0 2.981736 -2.773171 -2.568543 18 8 0 3.197735 1.680224 -2.094486 19 1 0 2.696484 0.512598 0.399242 20 1 0 1.094058 -0.068146 -2.427194 21 1 0 -0.483509 0.687783 -2.577145 22 1 0 -0.159511 -1.948876 -2.693672 23 1 0 -1.490921 -1.374941 -1.705799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373436 0.000000 3 C 2.385829 1.395717 0.000000 4 C 2.716641 2.372772 1.367513 0.000000 5 C 2.903657 3.066998 2.743006 2.343789 0.000000 6 C 3.726678 4.240471 3.911990 3.071122 1.483420 7 O 3.631984 4.530326 4.615799 3.935145 2.322345 8 C 2.840531 3.814141 4.267244 3.997402 2.320108 9 C 2.219334 2.705513 3.039857 3.067168 1.376255 10 C 1.536282 2.538603 2.926039 2.499762 2.997690 11 C 2.535400 2.823249 2.462311 1.524364 3.058599 12 H 1.074119 2.116993 3.355849 3.789424 3.659218 13 H 2.120844 1.073001 2.142046 3.345861 3.830962 14 H 3.337870 2.142251 1.073148 2.127217 3.295391 15 H 3.778604 3.351918 2.120503 1.073455 2.750246 16 H 3.605041 3.373766 2.723700 2.476685 1.062241 17 O 4.760317 5.179608 4.613242 3.555582 2.439375 18 O 3.329363 4.455119 5.166795 5.023194 3.482251 19 H 2.513231 2.728323 3.284116 3.702677 2.185090 20 H 2.109444 3.192722 3.473342 2.856323 2.581105 21 H 2.171436 3.245050 3.798121 3.431345 4.054292 22 H 3.425977 3.846851 3.371807 2.165906 3.337877 23 H 3.015932 3.089650 2.747617 2.107788 4.046708 6 7 8 9 10 6 C 0.000000 7 O 1.405540 0.000000 8 C 2.292782 1.392447 0.000000 9 C 2.313847 2.318920 1.491777 0.000000 10 C 3.229502 3.104316 2.871115 2.770440 0.000000 11 C 3.272602 3.724887 3.884880 3.461845 1.536691 12 H 4.408169 4.008646 2.955017 2.637380 2.226423 13 H 5.118130 5.346993 4.447796 3.285225 3.500873 14 H 4.570698 5.416858 5.064402 3.698200 3.996630 15 H 3.277738 4.400314 4.704420 3.792376 3.443529 16 H 2.203402 3.277691 3.308968 2.182009 3.845220 17 O 1.190117 2.268612 3.415382 3.479169 4.054187 18 O 3.424732 2.269415 1.190589 2.437002 3.463610 19 H 3.301751 3.270002 2.207768 1.063643 3.509683 20 H 2.436609 2.077863 2.070285 2.382583 1.066773 21 H 4.139828 3.788116 3.538481 3.697991 1.080250 22 H 3.076648 3.570497 4.102187 3.945622 2.154733 23 H 4.351982 4.780062 4.854925 4.376516 2.185879 11 12 13 14 15 11 C 0.000000 12 H 3.496932 0.000000 13 H 3.880971 2.431660 0.000000 14 H 3.432690 4.216307 2.464890 0.000000 15 H 2.231313 4.847932 4.241256 2.457401 0.000000 16 H 3.604933 4.411202 4.010464 2.926415 2.570847 17 O 3.748152 5.512448 6.101645 5.179940 3.420572 18 O 4.733872 3.046044 4.938483 5.986120 5.810586 19 H 4.255346 2.674199 2.949800 3.748305 4.445297 20 H 2.082437 2.648258 4.134076 4.492001 3.652750 21 H 2.195815 2.482329 4.084525 4.865254 4.343617 22 H 1.081596 4.322943 4.916255 4.260865 2.467531 23 H 1.085091 3.904053 4.040995 3.621512 2.698435 16 17 18 19 20 16 H 0.000000 17 O 2.807585 0.000000 18 O 4.442281 4.483761 0.000000 19 H 2.643462 4.436823 2.798800 0.000000 20 H 3.572182 3.301586 2.755531 3.300572 0.000000 21 H 4.924175 4.897571 3.843106 4.359120 1.755743 22 H 3.902426 3.250009 4.980010 4.876647 2.275872 23 H 4.483979 4.764876 5.609689 5.052561 2.985004 21 22 23 21 H 0.000000 22 H 2.659046 0.000000 23 H 2.455393 1.754409 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172661 1.432212 0.269776 2 6 0 2.177098 1.046191 -0.583700 3 6 0 2.379667 -0.314698 -0.818167 4 6 0 1.692692 -1.214783 -0.051352 5 6 0 -0.329420 -0.646755 -1.091427 6 6 0 -1.373476 -1.244026 -0.223241 7 8 0 -2.081308 -0.178672 0.359459 8 6 0 -1.610589 1.034771 -0.135405 9 6 0 -0.469225 0.721540 -1.043464 10 6 0 0.735770 0.544298 1.444891 11 6 0 1.437130 -0.822242 1.399263 12 1 0 0.924066 2.474041 0.350544 13 1 0 2.638090 1.772394 -1.225141 14 1 0 2.910101 -0.631867 -1.695487 15 1 0 1.741350 -2.263109 -0.277076 16 1 0 0.049994 -1.214838 -1.904866 17 8 0 -1.667030 -2.377928 -0.012358 18 8 0 -2.090903 2.082275 0.163822 19 1 0 -0.229427 1.412309 -1.815910 20 1 0 -0.298031 0.324854 1.299618 21 1 0 0.871026 1.055446 2.386896 22 1 0 0.826918 -1.558999 1.903923 23 1 0 2.405998 -0.794688 1.887071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250788 0.8522076 0.6575962 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0013821150 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999642 -0.013836 -0.004947 -0.022363 Ang= -3.07 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.589872083 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009529826 0.002732869 -0.002404536 2 6 0.000525318 0.005727020 -0.001793406 3 6 0.000567490 -0.004421259 -0.002207201 4 6 -0.009536220 -0.001675077 0.003529699 5 6 0.007139527 0.004678829 0.000659352 6 6 0.000897186 -0.000465421 0.000357955 7 8 -0.001356329 -0.000539687 0.000645870 8 6 0.006187877 0.001945876 0.005286757 9 6 0.003691726 -0.006291705 0.001219036 10 6 0.007011965 -0.006746098 0.008949913 11 6 0.004012441 -0.000538525 -0.000932800 12 1 0.002112139 -0.000195338 -0.000196553 13 1 0.001054385 -0.000058793 0.000215413 14 1 -0.000210239 0.000132119 0.000156131 15 1 0.002058528 0.000176759 0.000112612 16 1 0.000325773 -0.000337387 -0.000307908 17 8 -0.001328392 -0.000397705 -0.000303868 18 8 0.000929930 -0.000195888 -0.000556903 19 1 -0.001066162 -0.000322896 0.000555814 20 1 -0.010862645 0.007008420 -0.013761237 21 1 -0.002315707 -0.000843682 0.001243975 22 1 -0.000265164 -0.000539267 0.000210201 23 1 -0.000043603 0.001166838 -0.000678316 ------------------------------------------------------------------- Cartesian Forces: Max 0.013761237 RMS 0.003894558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007444316 RMS 0.001157857 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 --- -0.01640 0.00907 0.01109 0.01174 0.01590 Eigenvalues --- 0.01966 0.02069 0.02284 0.02335 0.02920 Eigenvalues --- 0.03147 0.03301 0.03459 0.03663 0.03926 Eigenvalues --- 0.04499 0.04686 0.05086 0.05670 0.06271 Eigenvalues --- 0.06770 0.06910 0.07265 0.07300 0.07748 Eigenvalues --- 0.07908 0.08525 0.09413 0.09784 0.10237 Eigenvalues --- 0.11799 0.12118 0.13803 0.14570 0.15449 Eigenvalues --- 0.15705 0.16977 0.18020 0.19726 0.23125 Eigenvalues --- 0.24119 0.24998 0.25613 0.28059 0.30478 Eigenvalues --- 0.32397 0.35404 0.35601 0.35717 0.36419 Eigenvalues --- 0.36421 0.36869 0.36962 0.36968 0.36973 Eigenvalues --- 0.38054 0.39701 0.40395 0.43617 0.44341 Eigenvalues --- 0.44568 1.11229 1.112591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D18 D16 D81 1 0.40609 0.39641 0.19336 0.18646 0.17146 D17 D4 D83 D3 D82 1 0.16520 -0.16080 0.16049 -0.15229 0.15108 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04627 -0.06982 0.00242 -0.01640 2 R2 -0.11045 0.40609 0.00397 0.00907 3 R3 0.02307 -0.00707 -0.00184 0.01109 4 R4 0.00134 0.00177 0.00763 0.01174 5 R5 -0.04046 0.08017 0.00324 0.01590 6 R6 -0.00030 0.00142 -0.00083 0.01966 7 R7 0.03672 -0.05940 0.00079 0.02069 8 R8 -0.00028 0.00035 -0.00267 0.02284 9 R9 -0.11374 0.39641 0.00122 0.02335 10 R10 0.00121 -0.00517 0.00103 0.02920 11 R11 0.00126 0.00121 0.00239 0.03147 12 R12 0.00068 0.00170 0.00259 0.03301 13 R13 0.05008 -0.07154 -0.00169 0.03459 14 R14 0.00274 -0.00040 -0.00004 0.03663 15 R15 -0.00061 -0.00587 0.00149 0.03926 16 R16 0.00109 -0.00075 0.00069 0.04499 17 R17 -0.00060 -0.00186 0.00145 0.04686 18 R18 -0.00752 -0.01411 -0.00203 0.05086 19 R19 0.00116 0.00068 0.00582 0.05670 20 R20 0.39181 0.00910 0.00040 0.06271 21 R21 0.00290 0.00240 -0.00048 0.06770 22 R22 0.00434 0.00612 -0.00043 0.06910 23 R23 0.00324 -0.00522 -0.00118 0.07265 24 R24 -0.00072 -0.00690 -0.00151 0.07300 25 R25 -0.00022 0.00175 -0.00075 0.07748 26 R26 -0.00171 0.00049 -0.00002 0.07908 27 A1 0.04118 -0.04953 -0.00155 0.08525 28 A2 -0.03126 0.01555 0.00301 0.09413 29 A3 -0.01082 0.00121 0.00152 0.09784 30 A4 0.11782 -0.07241 -0.00001 0.10237 31 A5 -0.03951 -0.01062 -0.00087 0.11799 32 A6 -0.00248 0.03226 0.00277 0.12118 33 A7 -0.00648 0.01628 -0.00013 0.13803 34 A8 -0.00481 -0.00951 -0.00178 0.14570 35 A9 0.00916 -0.00838 0.00047 0.15449 36 A10 -0.01734 0.01838 0.00006 0.15705 37 A11 0.01424 -0.01801 -0.00029 0.16977 38 A12 0.00081 -0.00579 0.00055 0.18020 39 A13 0.04196 -0.04572 0.00241 0.19726 40 A14 -0.03144 0.00821 0.00037 0.23125 41 A15 -0.00991 0.02053 -0.00096 0.24119 42 A16 0.05686 -0.02709 0.00046 0.24998 43 A17 0.01476 -0.03932 0.00105 0.25613 44 A18 -0.01268 0.02451 -0.00066 0.28059 45 A19 -0.00490 -0.03549 -0.00057 0.30478 46 A20 0.03001 -0.00878 -0.00260 0.32397 47 A21 0.09663 -0.06907 -0.00002 0.35404 48 A22 -0.00757 0.01548 0.00006 0.35601 49 A23 -0.02014 0.01647 0.00016 0.35717 50 A24 -0.03840 0.02671 0.00008 0.36419 51 A25 0.00422 -0.01039 0.00003 0.36421 52 A26 -0.00059 -0.00068 -0.00002 0.36869 53 A27 -0.00370 0.01058 -0.00017 0.36962 54 A28 0.00345 -0.01076 0.00007 0.36968 55 A29 0.00845 0.00186 -0.00001 0.36973 56 A30 -0.00829 -0.00877 -0.00075 0.38054 57 A31 0.00131 -0.00916 -0.00167 0.39701 58 A32 -0.00016 0.00696 0.00072 0.40395 59 A33 0.04753 -0.03679 -0.00210 0.43617 60 A34 -0.04592 -0.00712 -0.00286 0.44341 61 A35 -0.04125 -0.00953 0.00270 0.44568 62 A36 0.02448 -0.02311 0.00012 1.11229 63 A37 0.14072 -0.07361 0.00031 1.11259 64 A38 -0.00877 0.00431 0.000001000.00000 65 A39 -0.02704 0.03715 0.000001000.00000 66 A40 -0.03325 0.01515 0.000001000.00000 67 A41 -0.00321 0.00370 0.000001000.00000 68 A42 0.00786 -0.01856 0.000001000.00000 69 A43 -0.00078 -0.01005 0.000001000.00000 70 A44 0.00342 0.02512 0.000001000.00000 71 A45 0.00111 0.00895 0.000001000.00000 72 A46 -0.00793 -0.00915 0.000001000.00000 73 A47 0.00105 0.00401 0.000001000.00000 74 A48 0.00198 0.01110 0.000001000.00000 75 A49 -0.00726 -0.02500 0.000001000.00000 76 A50 -0.00166 0.02229 0.000001000.00000 77 A51 0.00470 -0.00717 0.000001000.00000 78 A52 0.00118 -0.00652 0.000001000.00000 79 A53 -0.10857 0.11301 0.000001000.00000 80 D1 -0.02050 -0.03822 0.000001000.00000 81 D2 -0.02895 -0.04673 0.000001000.00000 82 D3 0.13956 -0.15229 0.000001000.00000 83 D4 0.13111 -0.16080 0.000001000.00000 84 D5 0.00350 0.00375 0.000001000.00000 85 D6 -0.00495 -0.00477 0.000001000.00000 86 D7 -0.00198 0.02026 0.000001000.00000 87 D8 -0.01338 0.01439 0.000001000.00000 88 D9 -0.01682 0.01244 0.000001000.00000 89 D10 0.00889 0.02018 0.000001000.00000 90 D11 -0.00251 0.01431 0.000001000.00000 91 D12 -0.00595 0.01236 0.000001000.00000 92 D13 -0.01045 0.00600 0.000001000.00000 93 D14 -0.02186 0.00013 0.000001000.00000 94 D15 -0.02530 -0.00182 0.000001000.00000 95 D16 -0.19193 0.18646 0.000001000.00000 96 D17 -0.19875 0.16520 0.000001000.00000 97 D18 -0.19352 0.19336 0.000001000.00000 98 D19 -0.07428 0.08507 0.000001000.00000 99 D20 -0.08110 0.06381 0.000001000.00000 100 D21 -0.07587 0.09197 0.000001000.00000 101 D22 -0.05867 0.04157 0.000001000.00000 102 D23 -0.06550 0.02031 0.000001000.00000 103 D24 -0.06027 0.04847 0.000001000.00000 104 D25 0.03449 0.00494 0.000001000.00000 105 D26 0.02199 -0.02546 0.000001000.00000 106 D27 0.04495 0.01362 0.000001000.00000 107 D28 0.03245 -0.01678 0.000001000.00000 108 D29 -0.05116 0.02934 0.000001000.00000 109 D30 -0.13248 0.08266 0.000001000.00000 110 D31 -0.01027 -0.04078 0.000001000.00000 111 D32 -0.04011 0.06149 0.000001000.00000 112 D33 -0.12143 0.11480 0.000001000.00000 113 D34 0.00078 -0.00863 0.000001000.00000 114 D35 0.00072 0.01901 0.000001000.00000 115 D36 0.00285 0.01568 0.000001000.00000 116 D37 -0.00155 0.01959 0.000001000.00000 117 D38 -0.01261 0.01162 0.000001000.00000 118 D39 -0.01048 0.00828 0.000001000.00000 119 D40 -0.01487 0.01220 0.000001000.00000 120 D41 -0.00090 0.01406 0.000001000.00000 121 D42 0.00123 0.01073 0.000001000.00000 122 D43 -0.00317 0.01464 0.000001000.00000 123 D44 0.06557 -0.03452 0.000001000.00000 124 D45 0.06548 0.00337 0.000001000.00000 125 D46 0.06364 -0.01336 0.000001000.00000 126 D47 -0.00430 0.03050 0.000001000.00000 127 D48 -0.00440 0.06840 0.000001000.00000 128 D49 -0.00623 0.05167 0.000001000.00000 129 D50 -0.05215 0.08440 0.000001000.00000 130 D51 -0.05225 0.12230 0.000001000.00000 131 D52 -0.05409 0.10557 0.000001000.00000 132 D53 0.02871 0.00004 0.000001000.00000 133 D54 0.02565 -0.01782 0.000001000.00000 134 D55 0.00020 0.02026 0.000001000.00000 135 D56 -0.00287 0.00240 0.000001000.00000 136 D57 0.13402 -0.09652 0.000001000.00000 137 D58 0.13096 -0.11439 0.000001000.00000 138 D59 -0.00025 -0.00987 0.000001000.00000 139 D60 -0.00777 0.01808 0.000001000.00000 140 D61 0.14005 -0.09834 0.000001000.00000 141 D62 0.00499 -0.04773 0.000001000.00000 142 D63 -0.00253 -0.01978 0.000001000.00000 143 D64 0.14528 -0.13620 0.000001000.00000 144 D65 -0.13450 0.07647 0.000001000.00000 145 D66 -0.14202 0.10442 0.000001000.00000 146 D67 0.00579 -0.01200 0.000001000.00000 147 D68 0.00269 -0.01320 0.000001000.00000 148 D69 0.00534 0.00275 0.000001000.00000 149 D70 -0.00431 0.00087 0.000001000.00000 150 D71 -0.00211 0.05937 0.000001000.00000 151 D72 -0.05509 0.04723 0.000001000.00000 152 D73 0.04142 0.03077 0.000001000.00000 153 D74 0.00405 0.01255 0.000001000.00000 154 D75 -0.12841 0.12596 0.000001000.00000 155 D76 0.03900 -0.03370 0.000001000.00000 156 D77 0.00163 -0.05191 0.000001000.00000 157 D78 -0.13084 0.06150 0.000001000.00000 158 D79 0.02163 -0.01220 0.000001000.00000 159 D80 -0.11083 0.10121 0.000001000.00000 160 D81 -0.22630 0.17146 0.000001000.00000 161 D82 -0.21483 0.15108 0.000001000.00000 162 D83 -0.22701 0.16049 0.000001000.00000 163 D84 0.09064 -0.09941 0.000001000.00000 164 D85 0.08857 -0.13011 0.000001000.00000 165 D86 0.08519 -0.13220 0.000001000.00000 166 D87 0.10022 -0.10556 0.000001000.00000 167 D88 0.09816 -0.13625 0.000001000.00000 168 D89 0.09478 -0.13835 0.000001000.00000 169 D90 0.09337 -0.09589 0.000001000.00000 170 D91 0.09131 -0.12658 0.000001000.00000 171 D92 0.08792 -0.12867 0.000001000.00000 172 D93 0.17882 -0.09379 0.000001000.00000 173 D94 0.17720 -0.10162 0.000001000.00000 174 D95 0.17809 -0.12203 0.000001000.00000 RFO step: Lambda0=3.497070692D-04 Lambda=-6.68323716D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03639118 RMS(Int)= 0.00356578 Iteration 2 RMS(Cart)= 0.00311307 RMS(Int)= 0.00153284 Iteration 3 RMS(Cart)= 0.00002008 RMS(Int)= 0.00153274 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00153274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59542 -0.00242 0.00000 0.00123 0.00137 2.59679 R2 4.19393 0.00480 0.00000 0.01925 0.02117 4.21510 R3 2.90315 -0.00121 0.00000 -0.01382 -0.01300 2.89015 R4 2.02979 0.00011 0.00000 0.00047 0.00047 2.03026 R5 2.63752 0.00374 0.00000 0.00529 0.00497 2.64249 R6 2.02768 0.00010 0.00000 0.00004 0.00004 2.02771 R7 2.58423 -0.00229 0.00000 0.00249 0.00212 2.58635 R8 2.02796 0.00007 0.00000 0.00035 0.00035 2.02830 R9 4.42912 0.00477 0.00000 0.03924 0.03604 4.46516 R10 2.88063 0.00064 0.00000 -0.00095 -0.00136 2.87927 R11 2.02854 0.00000 0.00000 -0.00051 -0.00051 2.02803 R12 2.80326 -0.00019 0.00000 -0.00366 -0.00432 2.79894 R13 2.60074 -0.00265 0.00000 -0.00056 -0.00034 2.60040 R14 2.00734 0.00005 0.00000 0.00147 0.00147 2.00881 R15 2.65609 0.00047 0.00000 0.00345 0.00205 2.65814 R16 2.24900 0.00033 0.00000 0.00087 0.00087 2.24987 R17 2.63134 0.00033 0.00000 0.00318 0.00290 2.63425 R18 2.81905 0.00031 0.00000 -0.00676 -0.00932 2.80973 R19 2.24989 0.00014 0.00000 0.00083 0.00083 2.25072 R20 3.91227 0.00744 0.00000 0.23795 0.24006 4.15234 R21 2.00999 0.00010 0.00000 0.00237 0.00237 2.01236 R22 2.90393 -0.00007 0.00000 0.00255 0.00433 2.90825 R23 2.01591 -0.00069 0.00000 0.00388 0.00656 2.02247 R24 2.04138 0.00014 0.00000 0.00167 0.00167 2.04304 R25 2.04392 0.00006 0.00000 -0.00037 -0.00037 2.04355 R26 2.05052 -0.00003 0.00000 -0.00043 -0.00043 2.05009 A1 1.65423 -0.00101 0.00000 -0.02364 -0.02517 1.62906 A2 2.11865 0.00009 0.00000 0.00181 0.00309 2.12174 A3 2.08128 -0.00031 0.00000 -0.00310 -0.00398 2.07730 A4 1.62798 0.00038 0.00000 0.04286 0.04237 1.67035 A5 1.75571 -0.00002 0.00000 -0.03049 -0.02848 1.72724 A6 2.02334 0.00047 0.00000 0.00565 0.00508 2.02842 A7 2.07668 0.00028 0.00000 -0.00107 -0.00057 2.07611 A8 2.08916 -0.00018 0.00000 -0.00399 -0.00438 2.08478 A9 2.09108 -0.00014 0.00000 -0.00222 -0.00262 2.08846 A10 2.06537 -0.00019 0.00000 0.00077 0.00051 2.06588 A11 2.09122 -0.00006 0.00000 -0.00408 -0.00393 2.08730 A12 2.10853 0.00023 0.00000 -0.00087 -0.00098 2.10754 A13 1.59586 -0.00043 0.00000 -0.00799 -0.00801 1.58785 A14 2.03570 -0.00030 0.00000 -0.00683 -0.00655 2.02915 A15 2.09682 0.00019 0.00000 0.00695 0.00643 2.10326 A16 1.78773 -0.00019 0.00000 0.00635 0.00569 1.79342 A17 1.75430 -0.00035 0.00000 -0.02412 -0.02404 1.73026 A18 2.04788 0.00056 0.00000 0.01207 0.01225 2.06013 A19 1.82340 -0.00084 0.00000 -0.02163 -0.02243 1.80097 A20 1.88928 -0.00028 0.00000 -0.00134 -0.00120 1.88808 A21 1.47269 0.00020 0.00000 0.00973 0.00978 1.48247 A22 1.88432 0.00048 0.00000 0.00215 0.00273 1.88705 A23 2.07629 -0.00015 0.00000 -0.00126 -0.00157 2.07472 A24 2.20766 0.00007 0.00000 0.00474 0.00459 2.21225 A25 1.86700 -0.00040 0.00000 -0.00346 -0.00433 1.86267 A26 2.29284 -0.00013 0.00000 0.00237 0.00224 2.29508 A27 2.12291 0.00055 0.00000 0.00249 0.00236 2.12527 A28 1.92085 -0.00006 0.00000 0.00046 0.00024 1.92109 A29 1.86711 -0.00073 0.00000 -0.00258 -0.00210 1.86501 A30 2.14244 0.00045 0.00000 -0.00283 -0.00423 2.13821 A31 1.23360 -0.00050 0.00000 -0.05949 -0.05636 1.17724 A32 2.27363 0.00028 0.00000 0.00542 0.00615 2.27979 A33 1.43523 0.00090 0.00000 0.03708 0.03649 1.47172 A34 1.96412 -0.00063 0.00000 -0.00397 -0.00643 1.95769 A35 1.83779 0.00056 0.00000 -0.00643 -0.00702 1.83078 A36 1.70985 -0.00119 0.00000 -0.01324 -0.01253 1.69732 A37 1.62580 0.00034 0.00000 0.03882 0.03979 1.66559 A38 1.88356 0.00071 0.00000 0.00162 0.00008 1.88364 A39 2.21114 -0.00038 0.00000 -0.00917 -0.00969 2.20145 A40 2.06939 -0.00027 0.00000 -0.00467 -0.00343 2.06596 A41 1.94063 0.00024 0.00000 0.00014 -0.00224 1.93839 A42 1.86536 0.00211 0.00000 0.04002 0.03728 1.90263 A43 1.93685 -0.00103 0.00000 -0.01538 -0.01323 1.92362 A44 1.82898 -0.00053 0.00000 0.02679 0.03263 1.86161 A45 1.97092 0.00005 0.00000 -0.01852 -0.02002 1.95090 A46 1.91498 -0.00069 0.00000 -0.02793 -0.03067 1.88431 A47 1.91110 0.00060 0.00000 0.00940 0.01110 1.92219 A48 1.94249 0.00046 0.00000 0.01818 0.01735 1.95984 A49 1.85944 -0.00037 0.00000 -0.01477 -0.01563 1.84381 A50 1.91177 0.00006 0.00000 0.01760 0.01680 1.92857 A51 1.95152 -0.00084 0.00000 -0.02879 -0.02955 1.92197 A52 1.88735 0.00007 0.00000 -0.00268 -0.00211 1.88523 A53 2.26303 -0.00272 0.00000 -0.09286 -0.09318 2.16985 D1 -1.16433 -0.00031 0.00000 -0.02836 -0.02814 -1.19247 D2 1.73271 -0.00048 0.00000 -0.06199 -0.06089 1.67182 D3 0.52496 -0.00047 0.00000 0.00782 0.00665 0.53161 D4 -2.86119 -0.00065 0.00000 -0.02581 -0.02610 -2.88729 D5 -2.99638 0.00040 0.00000 0.02228 0.02069 -2.97570 D6 -0.09935 0.00023 0.00000 -0.01135 -0.01207 -0.11141 D7 1.14460 0.00070 0.00000 0.04277 0.04234 1.18695 D8 3.08408 0.00119 0.00000 0.03826 0.03644 3.12052 D9 -1.11474 0.00081 0.00000 0.03906 0.03871 -1.07603 D10 -0.98282 0.00068 0.00000 0.03802 0.03704 -0.94577 D11 0.95666 0.00117 0.00000 0.03351 0.03113 0.98780 D12 3.04103 0.00079 0.00000 0.03431 0.03340 3.07443 D13 -3.02742 0.00011 0.00000 0.02681 0.02691 -3.00050 D14 -1.08794 0.00059 0.00000 0.02231 0.02101 -1.06693 D15 0.99643 0.00022 0.00000 0.02310 0.02327 1.01970 D16 -0.11735 0.00002 0.00000 -0.02660 -0.02615 -0.14350 D17 -2.10380 -0.00065 0.00000 -0.08072 -0.08589 -2.18969 D18 2.09199 -0.00052 0.00000 -0.06270 -0.06368 2.02831 D19 1.58655 -0.00092 0.00000 -0.02752 -0.02883 1.55772 D20 -0.39989 -0.00159 0.00000 -0.08164 -0.08858 -0.48847 D21 -2.48729 -0.00146 0.00000 -0.06362 -0.06637 -2.55366 D22 -2.89107 -0.00067 0.00000 -0.03883 -0.03796 -2.92903 D23 1.40567 -0.00134 0.00000 -0.09295 -0.09770 1.30796 D24 -0.68173 -0.00121 0.00000 -0.07493 -0.07549 -0.75723 D25 -0.15363 0.00034 0.00000 0.01351 0.01427 -0.13936 D26 2.78658 0.00027 0.00000 -0.00961 -0.00869 2.77789 D27 -3.05039 0.00052 0.00000 0.04743 0.04734 -3.00305 D28 -0.11018 0.00045 0.00000 0.02431 0.02438 -0.08580 D29 1.22423 0.00006 0.00000 -0.00704 -0.00674 1.21749 D30 -0.60280 0.00055 0.00000 -0.00894 -0.00799 -0.61079 D31 3.02261 -0.00058 0.00000 -0.03889 -0.03869 2.98392 D32 -1.71390 0.00018 0.00000 0.01670 0.01685 -1.69706 D33 2.74225 0.00066 0.00000 0.01480 0.01559 2.75784 D34 0.08448 -0.00046 0.00000 -0.01515 -0.01511 0.06937 D35 -2.90277 0.00024 0.00000 0.03751 0.03690 -2.86587 D36 -0.89799 0.00026 0.00000 0.02893 0.02884 -0.86915 D37 1.31224 0.00038 0.00000 0.03707 0.03689 1.34913 D38 -0.84860 -0.00020 0.00000 0.02926 0.02882 -0.81978 D39 1.15618 -0.00018 0.00000 0.02068 0.02076 1.17694 D40 -2.91678 -0.00007 0.00000 0.02883 0.02881 -2.88797 D41 1.26804 0.00020 0.00000 0.03562 0.03514 1.30318 D42 -3.01036 0.00022 0.00000 0.02704 0.02708 -2.98329 D43 -0.80014 0.00033 0.00000 0.03519 0.03512 -0.76501 D44 0.95161 -0.00079 0.00000 -0.00856 -0.00943 0.94218 D45 3.06781 -0.00001 0.00000 0.03167 0.03160 3.09941 D46 -1.16177 0.00010 0.00000 0.02946 0.02892 -1.13285 D47 -0.75890 -0.00011 0.00000 -0.00074 -0.00129 -0.76019 D48 1.35730 0.00067 0.00000 0.03949 0.03973 1.39704 D49 -2.87228 0.00078 0.00000 0.03729 0.03706 -2.83522 D50 -2.65994 0.00021 0.00000 0.01927 0.01900 -2.64093 D51 -0.54373 0.00099 0.00000 0.05949 0.06003 -0.48370 D52 1.50987 0.00109 0.00000 0.05729 0.05735 1.56723 D53 1.97152 -0.00003 0.00000 0.00885 0.00927 1.98079 D54 -1.20205 0.00050 0.00000 0.06093 0.06116 -1.14089 D55 -0.03675 0.00048 0.00000 0.01979 0.02007 -0.01668 D56 3.07287 0.00101 0.00000 0.07187 0.07197 -3.13835 D57 -2.71363 -0.00031 0.00000 0.00782 0.00778 -2.70585 D58 0.39599 0.00022 0.00000 0.05990 0.05967 0.45566 D59 -0.14933 -0.00057 0.00000 -0.03659 -0.03659 -0.18592 D60 -1.96195 0.00027 0.00000 -0.01989 -0.01994 -1.98189 D61 1.69993 0.00018 0.00000 0.00548 0.00591 1.70584 D62 1.81510 -0.00144 0.00000 -0.06128 -0.06182 1.75328 D63 0.00248 -0.00061 0.00000 -0.04458 -0.04517 -0.04269 D64 -2.61883 -0.00070 0.00000 -0.01921 -0.01932 -2.63815 D65 -1.83597 -0.00064 0.00000 -0.05029 -0.05046 -1.88643 D66 2.63459 0.00020 0.00000 -0.03359 -0.03380 2.60079 D67 0.01328 0.00011 0.00000 -0.00822 -0.00795 0.00533 D68 0.05868 -0.00015 0.00000 0.01534 0.01529 0.07397 D69 -3.05473 -0.00061 0.00000 -0.03057 -0.03044 -3.08517 D70 -0.05708 -0.00020 0.00000 -0.04195 -0.04230 -0.09938 D71 3.08389 -0.00022 0.00000 -0.02259 -0.02330 3.06059 D72 -1.36819 -0.00135 0.00000 -0.06088 -0.06196 -1.43016 D73 -1.86910 0.00019 0.00000 0.06598 0.06711 -1.80199 D74 0.03297 0.00052 0.00000 0.05427 0.05471 0.08768 D75 2.70342 0.00054 0.00000 0.02953 0.02891 2.73233 D76 1.27318 0.00021 0.00000 0.04464 0.04601 1.31919 D77 -3.10793 0.00054 0.00000 0.03293 0.03360 -3.07433 D78 -0.43748 0.00056 0.00000 0.00820 0.00780 -0.42968 D79 1.20231 0.00054 0.00000 0.00507 0.00859 1.21090 D80 -2.41043 0.00055 0.00000 -0.01966 -0.01721 -2.42764 D81 2.74339 -0.00221 0.00000 -0.12093 -0.11951 2.62388 D82 0.80421 -0.00117 0.00000 -0.11896 -0.11598 0.68823 D83 -1.47378 -0.00175 0.00000 -0.14013 -0.13761 -1.61139 D84 -0.55414 0.00026 0.00000 0.02131 0.02195 -0.53219 D85 -2.68880 -0.00074 0.00000 -0.01862 -0.01870 -2.70750 D86 1.50253 -0.00033 0.00000 -0.00858 -0.00815 1.49438 D87 1.45499 0.00256 0.00000 0.08308 0.08389 1.53888 D88 -0.67968 0.00156 0.00000 0.04315 0.04324 -0.63643 D89 -2.77153 0.00197 0.00000 0.05319 0.05380 -2.71773 D90 -2.74461 0.00140 0.00000 0.05615 0.05614 -2.68847 D91 1.40391 0.00040 0.00000 0.01622 0.01549 1.41940 D92 -0.68795 0.00081 0.00000 0.02626 0.02605 -0.66190 D93 -0.09440 0.00262 0.00000 0.14264 0.13834 0.04394 D94 -2.15539 0.00163 0.00000 0.11103 0.10505 -2.05034 D95 2.00705 0.00225 0.00000 0.13221 0.12660 2.13365 Item Value Threshold Converged? Maximum Force 0.007444 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.191059 0.001800 NO RMS Displacement 0.037958 0.001200 NO Predicted change in Energy=-4.187681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393645 0.688047 -0.631775 2 6 0 0.012104 0.086426 0.543300 3 6 0 -0.027187 -1.309903 0.607245 4 6 0 0.155017 -2.019171 -0.549001 5 6 0 2.430021 -1.385611 -0.626842 6 6 0 2.821693 -1.702890 -2.019569 7 8 0 3.097565 -0.476968 -2.651711 8 6 0 3.000316 0.567305 -1.733437 9 6 0 2.501598 -0.021276 -0.462390 10 6 0 0.122912 0.037344 -1.989109 11 6 0 -0.411420 -1.395799 -1.818663 12 1 0 0.573631 1.747196 -0.640576 13 1 0 0.000215 0.660041 1.450051 14 1 0 0.011096 -1.798057 1.562379 15 1 0 0.275850 -3.085165 -0.520942 16 1 0 2.564224 -2.124836 0.125183 17 8 0 2.901580 -2.739359 -2.599935 18 8 0 3.269013 1.693273 -2.013704 19 1 0 2.707670 0.491540 0.447862 20 1 0 1.044110 -0.040705 -2.528298 21 1 0 -0.552181 0.650759 -2.569469 22 1 0 -0.195542 -1.987496 -2.697708 23 1 0 -1.487436 -1.379049 -1.681422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374162 0.000000 3 C 2.388321 1.398345 0.000000 4 C 2.718975 2.376360 1.368636 0.000000 5 C 2.906357 3.063078 2.750741 2.362858 0.000000 6 C 3.679398 4.202825 3.894960 3.061660 1.481136 7 O 3.570516 4.477229 4.591150 3.931713 2.317616 8 C 2.832485 3.787372 4.262450 4.023490 2.315960 9 C 2.230537 2.687116 3.033057 3.083104 1.376073 10 C 1.529401 2.535307 2.928935 2.510815 3.033698 11 C 2.529674 2.820502 2.457650 1.523642 3.081287 12 H 1.074369 2.115427 3.356173 3.790665 3.641546 13 H 2.118860 1.073020 2.142837 3.346394 3.795014 14 H 3.337869 2.142382 1.073331 2.127799 3.288464 15 H 3.776677 3.355765 2.125133 1.073187 2.745933 16 H 3.632728 3.402619 2.758969 2.503990 1.063018 17 O 4.680866 5.119967 4.572420 3.502657 2.438872 18 O 3.344839 4.441586 5.172367 5.062071 3.479486 19 H 2.561043 2.727508 3.278726 3.716644 2.180773 20 H 2.133304 3.242825 3.548264 2.936398 2.710177 21 H 2.156534 3.213443 3.769792 3.422126 4.100504 22 H 3.431291 3.853363 3.377898 2.177346 3.397696 23 H 2.985484 3.057062 2.715715 2.095182 4.056927 6 7 8 9 10 6 C 0.000000 7 O 1.406625 0.000000 8 C 2.295118 1.393984 0.000000 9 C 2.314108 2.314294 1.486845 0.000000 10 C 3.211348 3.090650 2.936951 2.827093 0.000000 11 C 3.253873 3.721720 3.937130 3.494920 1.538980 12 H 4.342638 3.919415 2.911235 2.622270 2.223799 13 H 5.057909 5.264107 4.375364 3.221575 3.497231 14 H 4.553994 5.387961 5.039125 3.668684 3.999283 15 H 3.261576 4.393739 4.715230 3.787452 3.453833 16 H 2.200976 3.272776 3.300344 2.184979 3.886548 17 O 1.190577 2.271455 3.419737 3.480957 3.975448 18 O 3.425500 2.268566 1.191029 2.436222 3.555371 19 H 3.304049 3.270685 2.202146 1.064897 3.581354 20 H 2.486255 2.102911 2.197322 2.528364 1.070245 21 H 4.150311 3.820888 3.650500 3.770541 1.081132 22 H 3.105572 3.623309 4.203610 4.017118 2.168756 23 H 4.334490 4.772572 4.891924 4.386568 2.166578 11 12 13 14 15 11 C 0.000000 12 H 3.498090 0.000000 13 H 3.883350 2.425167 0.000000 14 H 3.431002 4.211683 2.460688 0.000000 15 H 2.238387 4.843005 4.241150 2.463121 0.000000 16 H 3.628290 4.420575 4.010606 2.948012 2.564442 17 O 3.659441 5.421034 6.031271 5.154202 3.366935 18 O 4.808950 3.025471 4.873419 5.965885 5.832738 19 H 4.292774 2.704717 2.891901 3.708897 4.432284 20 H 2.111500 2.642241 4.172293 4.570453 3.726720 21 H 2.184473 2.488022 4.057310 4.835922 4.340418 22 H 1.081402 4.332591 4.924599 4.269301 2.483023 23 H 1.084862 3.886485 4.022078 3.597695 2.714171 16 17 18 19 20 16 H 0.000000 17 O 2.813844 0.000000 18 O 4.432779 4.486302 0.000000 19 H 2.640099 4.445827 2.796172 0.000000 20 H 3.700718 3.276898 2.867347 3.450833 0.000000 21 H 4.967601 4.839659 3.999655 4.444803 1.740105 22 H 3.950176 3.188577 5.100888 4.946602 2.314181 23 H 4.498441 4.685891 5.672158 5.062793 2.986150 21 22 23 21 H 0.000000 22 H 2.665338 0.000000 23 H 2.404880 1.752722 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090153 1.445172 0.348106 2 6 0 2.096498 1.162714 -0.543976 3 6 0 2.374089 -0.173058 -0.850609 4 6 0 1.745943 -1.150386 -0.127125 5 6 0 -0.326020 -0.617755 -1.130304 6 6 0 -1.310778 -1.279415 -0.243612 7 8 0 -2.049272 -0.255354 0.376484 8 6 0 -1.663841 0.985461 -0.128502 9 6 0 -0.511522 0.742504 -1.036159 10 6 0 0.737694 0.487278 1.487087 11 6 0 1.495784 -0.844409 1.344365 12 1 0 0.771688 2.464098 0.469095 13 1 0 2.474945 1.942439 -1.176574 14 1 0 2.895349 -0.411292 -1.758118 15 1 0 1.819040 -2.179374 -0.423049 16 1 0 0.049696 -1.151927 -1.969055 17 8 0 -1.512896 -2.428818 -0.008042 18 8 0 -2.204317 1.999716 0.184105 19 1 0 -0.307632 1.458267 -1.797813 20 1 0 -0.305466 0.253566 1.435906 21 1 0 0.927751 0.956652 2.442291 22 1 0 0.960347 -1.640363 1.843560 23 1 0 2.478161 -0.765047 1.797754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198369 0.8548165 0.6616923 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.7133926682 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999625 -0.015713 -0.004721 -0.021932 Ang= -3.14 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.594405981 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007731665 0.004343014 0.001878136 2 6 0.001597879 0.004580838 -0.003483437 3 6 0.002729106 -0.005374372 -0.002960553 4 6 -0.007706769 0.000552729 0.005148376 5 6 0.008095384 0.003956460 0.000961903 6 6 -0.005441990 0.001266336 -0.002208104 7 8 0.002098099 -0.001350334 0.001001404 8 6 0.000287660 0.001479011 -0.000068416 9 6 0.006418293 -0.009393867 0.000691291 10 6 0.006934646 -0.005127823 0.004651347 11 6 0.001740466 0.000058092 0.000311497 12 1 0.001321316 -0.000242143 -0.000792768 13 1 -0.000636700 0.000004976 0.000026996 14 1 -0.000267163 0.000132399 0.000063419 15 1 0.000496991 0.000275053 -0.000097706 16 1 -0.001578519 0.000262617 0.000150667 17 8 0.001685211 0.000082152 0.000622910 18 8 0.001048239 -0.000591628 0.000445187 19 1 -0.003484638 0.000188849 -0.000027383 20 1 -0.005754314 0.005723886 -0.007486405 21 1 -0.002937552 -0.000541781 0.001891570 22 1 0.001726244 -0.000225424 0.001030946 23 1 -0.000640224 -0.000059037 -0.001750877 ------------------------------------------------------------------- Cartesian Forces: Max 0.009393867 RMS 0.003342355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004177413 RMS 0.000979847 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 --- -0.01467 0.00557 0.01056 0.01332 0.01580 Eigenvalues --- 0.01986 0.02083 0.02299 0.02359 0.02883 Eigenvalues --- 0.03127 0.03297 0.03478 0.03665 0.03914 Eigenvalues --- 0.04460 0.04695 0.05091 0.05545 0.06255 Eigenvalues --- 0.06695 0.06890 0.07303 0.07386 0.07837 Eigenvalues --- 0.07946 0.08529 0.09441 0.09745 0.10301 Eigenvalues --- 0.11695 0.12092 0.13549 0.14437 0.15333 Eigenvalues --- 0.15634 0.17059 0.18157 0.19588 0.23277 Eigenvalues --- 0.24105 0.25006 0.25657 0.28079 0.30476 Eigenvalues --- 0.32423 0.35404 0.35601 0.35717 0.36419 Eigenvalues --- 0.36421 0.36869 0.36962 0.36968 0.36973 Eigenvalues --- 0.38067 0.39820 0.40782 0.43597 0.44311 Eigenvalues --- 0.44548 1.11229 1.112591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D18 D16 D4 1 0.40888 0.40706 0.18834 0.18708 -0.17463 D17 D3 D51 D85 D86 1 0.15376 -0.15286 0.14900 -0.14741 -0.14599 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04816 -0.06887 0.00286 -0.01467 2 R2 -0.12408 0.40706 0.00632 0.00557 3 R3 0.02391 -0.01008 0.00041 0.01056 4 R4 0.00148 0.00189 0.00132 0.01332 5 R5 -0.03976 0.08050 0.00086 0.01580 6 R6 -0.00035 0.00138 0.00022 0.01986 7 R7 0.03915 -0.05752 0.00035 0.02083 8 R8 -0.00033 0.00041 -0.00087 0.02299 9 R9 -0.14491 0.40888 0.00045 0.02359 10 R10 0.00030 -0.00557 -0.00107 0.02883 11 R11 0.00142 0.00121 0.00142 0.03127 12 R12 0.00055 0.00102 0.00111 0.03297 13 R13 0.05210 -0.07020 -0.00089 0.03478 14 R14 0.00339 0.00003 0.00049 0.03665 15 R15 -0.00377 -0.00500 0.00132 0.03914 16 R16 0.00094 -0.00058 0.00093 0.04460 17 R17 -0.00073 -0.00121 0.00088 0.04695 18 R18 -0.00961 -0.01572 -0.00209 0.05091 19 R19 0.00098 0.00095 0.00188 0.05545 20 R20 0.37578 0.05332 0.00182 0.06255 21 R21 0.00348 0.00318 0.00065 0.06695 22 R22 0.00773 0.00587 0.00047 0.06890 23 R23 0.00774 -0.00512 -0.00116 0.07303 24 R24 -0.00053 -0.00693 -0.00020 0.07386 25 R25 -0.00012 0.00184 -0.00046 0.07837 26 R26 -0.00170 0.00022 -0.00017 0.07946 27 A1 0.03658 -0.05548 -0.00014 0.08529 28 A2 -0.03005 0.01627 0.00283 0.09441 29 A3 -0.01009 0.00050 0.00077 0.09745 30 A4 0.11131 -0.06380 -0.00064 0.10301 31 A5 -0.02796 -0.02078 -0.00103 0.11695 32 A6 -0.00311 0.03304 0.00395 0.12092 33 A7 -0.00603 0.01559 0.00069 0.13549 34 A8 -0.00386 -0.01114 0.00060 0.14437 35 A9 0.00966 -0.00951 0.00053 0.15333 36 A10 -0.01690 0.01943 0.00021 0.15634 37 A11 0.01500 -0.02004 -0.00050 0.17059 38 A12 0.00073 -0.00731 0.00091 0.18157 39 A13 0.04366 -0.04959 0.00113 0.19588 40 A14 -0.02952 0.00511 0.00062 0.23277 41 A15 -0.00906 0.02129 -0.00126 0.24105 42 A16 0.05176 -0.02295 -0.00010 0.25006 43 A17 0.01533 -0.04674 -0.00009 0.25657 44 A18 -0.01095 0.02701 -0.00106 0.28079 45 A19 -0.00237 -0.03805 -0.00037 0.30476 46 A20 0.02791 -0.00965 -0.00300 0.32423 47 A21 0.09436 -0.06870 0.00041 0.35404 48 A22 -0.00638 0.01543 -0.00035 0.35601 49 A23 -0.01880 0.01457 0.00050 0.35717 50 A24 -0.03830 0.02857 0.00007 0.36419 51 A25 0.00317 -0.01134 -0.00021 0.36421 52 A26 -0.00090 0.00011 0.00001 0.36869 53 A27 -0.00225 0.01107 -0.00076 0.36962 54 A28 0.00438 -0.01064 -0.00003 0.36968 55 A29 0.00946 0.00104 -0.00053 0.36973 56 A30 -0.01128 -0.01045 -0.00173 0.38067 57 A31 0.01820 -0.03370 -0.00248 0.39820 58 A32 0.00177 0.00807 0.00175 0.40782 59 A33 0.04031 -0.02727 -0.00432 0.43597 60 A34 -0.05368 -0.00515 -0.00301 0.44311 61 A35 -0.03457 -0.01130 0.00311 0.44548 62 A36 0.02828 -0.02517 -0.00043 1.11229 63 A37 0.13355 -0.06769 -0.00026 1.11259 64 A38 -0.01112 0.00387 0.000001000.00000 65 A39 -0.03154 0.03789 0.000001000.00000 66 A40 -0.03091 0.01597 0.000001000.00000 67 A41 -0.00599 0.00593 0.000001000.00000 68 A42 0.00448 -0.01147 0.000001000.00000 69 A43 0.00192 -0.01441 0.000001000.00000 70 A44 0.01821 0.03017 0.000001000.00000 71 A45 -0.00401 0.00577 0.000001000.00000 72 A46 -0.01417 -0.01572 0.000001000.00000 73 A47 0.00490 0.00378 0.000001000.00000 74 A48 0.00057 0.01756 0.000001000.00000 75 A49 -0.00714 -0.03047 0.000001000.00000 76 A50 -0.00074 0.02793 0.000001000.00000 77 A51 0.00090 -0.01450 0.000001000.00000 78 A52 0.00121 -0.00791 0.000001000.00000 79 A53 -0.10946 0.09382 0.000001000.00000 80 D1 -0.01573 -0.04485 0.000001000.00000 81 D2 -0.01507 -0.06662 0.000001000.00000 82 D3 0.13448 -0.15286 0.000001000.00000 83 D4 0.13514 -0.17463 0.000001000.00000 84 D5 -0.00277 0.01129 0.000001000.00000 85 D6 -0.00211 -0.01048 0.000001000.00000 86 D7 -0.00590 0.03287 0.000001000.00000 87 D8 -0.01648 0.02592 0.000001000.00000 88 D9 -0.01628 0.02416 0.000001000.00000 89 D10 0.00422 0.03337 0.000001000.00000 90 D11 -0.00636 0.02643 0.000001000.00000 91 D12 -0.00616 0.02467 0.000001000.00000 92 D13 -0.01278 0.01810 0.000001000.00000 93 D14 -0.02336 0.01115 0.000001000.00000 94 D15 -0.02316 0.00939 0.000001000.00000 95 D16 -0.19127 0.18708 0.000001000.00000 96 D17 -0.21272 0.15376 0.000001000.00000 97 D18 -0.19930 0.18834 0.000001000.00000 98 D19 -0.08284 0.08377 0.000001000.00000 99 D20 -0.10430 0.05045 0.000001000.00000 100 D21 -0.09087 0.08503 0.000001000.00000 101 D22 -0.05646 0.03360 0.000001000.00000 102 D23 -0.07792 0.00028 0.000001000.00000 103 D24 -0.06449 0.03486 0.000001000.00000 104 D25 0.03651 0.00731 0.000001000.00000 105 D26 0.03079 -0.03257 0.000001000.00000 106 D27 0.03804 0.02937 0.000001000.00000 107 D28 0.03232 -0.01051 0.000001000.00000 108 D29 -0.04943 0.02768 0.000001000.00000 109 D30 -0.12576 0.07826 0.000001000.00000 110 D31 -0.00636 -0.05403 0.000001000.00000 111 D32 -0.04551 0.06968 0.000001000.00000 112 D33 -0.12184 0.12026 0.000001000.00000 113 D34 -0.00244 -0.01203 0.000001000.00000 114 D35 -0.00251 0.03074 0.000001000.00000 115 D36 0.00053 0.02647 0.000001000.00000 116 D37 -0.00376 0.03179 0.000001000.00000 117 D38 -0.01452 0.01986 0.000001000.00000 118 D39 -0.01148 0.01558 0.000001000.00000 119 D40 -0.01577 0.02090 0.000001000.00000 120 D41 -0.00372 0.02434 0.000001000.00000 121 D42 -0.00068 0.02007 0.000001000.00000 122 D43 -0.00497 0.02538 0.000001000.00000 123 D44 0.05580 -0.03000 0.000001000.00000 124 D45 0.05885 0.02145 0.000001000.00000 125 D46 0.05626 0.00270 0.000001000.00000 126 D47 -0.01318 0.03780 0.000001000.00000 127 D48 -0.01013 0.08925 0.000001000.00000 128 D49 -0.01272 0.07049 0.000001000.00000 129 D50 -0.05987 0.09755 0.000001000.00000 130 D51 -0.05682 0.14900 0.000001000.00000 131 D52 -0.05941 0.13025 0.000001000.00000 132 D53 0.03031 0.00080 0.000001000.00000 133 D54 0.02943 0.01032 0.000001000.00000 134 D55 0.00252 0.02315 0.000001000.00000 135 D56 0.00164 0.03267 0.000001000.00000 136 D57 0.13460 -0.09708 0.000001000.00000 137 D58 0.13372 -0.08755 0.000001000.00000 138 D59 0.00165 -0.01980 0.000001000.00000 139 D60 -0.01222 0.01116 0.000001000.00000 140 D61 0.13500 -0.10066 0.000001000.00000 141 D62 0.00919 -0.06100 0.000001000.00000 142 D63 -0.00467 -0.03004 0.000001000.00000 143 D64 0.14255 -0.14186 0.000001000.00000 144 D65 -0.12868 0.06629 0.000001000.00000 145 D66 -0.14255 0.09725 0.000001000.00000 146 D67 0.00467 -0.01457 0.000001000.00000 147 D68 0.00106 -0.00702 0.000001000.00000 148 D69 0.00184 -0.01553 0.000001000.00000 149 D70 -0.00484 -0.01090 0.000001000.00000 150 D71 -0.00228 0.05736 0.000001000.00000 151 D72 -0.05434 0.03517 0.000001000.00000 152 D73 0.03453 0.04735 0.000001000.00000 153 D74 0.00540 0.02648 0.000001000.00000 154 D75 -0.12940 0.13658 0.000001000.00000 155 D76 0.03152 -0.02877 0.000001000.00000 156 D77 0.00238 -0.04965 0.000001000.00000 157 D78 -0.13241 0.06045 0.000001000.00000 158 D79 0.03803 -0.02051 0.000001000.00000 159 D80 -0.09677 0.08959 0.000001000.00000 160 D81 -0.22544 0.13868 0.000001000.00000 161 D82 -0.21171 0.11543 0.000001000.00000 162 D83 -0.21973 0.12018 0.000001000.00000 163 D84 0.09616 -0.10262 0.000001000.00000 164 D85 0.09248 -0.14741 0.000001000.00000 165 D86 0.09088 -0.14599 0.000001000.00000 166 D87 0.10922 -0.09499 0.000001000.00000 167 D88 0.10554 -0.13978 0.000001000.00000 168 D89 0.10394 -0.13836 0.000001000.00000 169 D90 0.10098 -0.09245 0.000001000.00000 170 D91 0.09731 -0.13723 0.000001000.00000 171 D92 0.09571 -0.13581 0.000001000.00000 172 D93 0.16911 -0.04858 0.000001000.00000 173 D94 0.16342 -0.06660 0.000001000.00000 174 D95 0.16572 -0.08158 0.000001000.00000 RFO step: Lambda0=5.385102325D-04 Lambda=-4.85575009D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03916353 RMS(Int)= 0.00289227 Iteration 2 RMS(Cart)= 0.00197633 RMS(Int)= 0.00153328 Iteration 3 RMS(Cart)= 0.00001516 RMS(Int)= 0.00153323 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00153323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59679 -0.00321 0.00000 0.00303 0.00322 2.60001 R2 4.21510 0.00418 0.00000 0.00398 0.00598 4.22109 R3 2.89015 -0.00075 0.00000 -0.00893 -0.00858 2.88157 R4 2.03026 -0.00001 0.00000 -0.00038 -0.00038 2.02988 R5 2.64249 0.00362 0.00000 -0.00391 -0.00406 2.63843 R6 2.02771 0.00003 0.00000 -0.00023 -0.00023 2.02748 R7 2.58635 -0.00413 0.00000 -0.00321 -0.00346 2.58289 R8 2.02830 -0.00001 0.00000 0.00002 0.00002 2.02833 R9 4.46516 0.00304 0.00000 -0.00477 -0.00778 4.45738 R10 2.87927 -0.00025 0.00000 -0.00409 -0.00454 2.87472 R11 2.02803 -0.00022 0.00000 -0.00184 -0.00184 2.02619 R12 2.79894 0.00047 0.00000 -0.00090 -0.00116 2.79778 R13 2.60040 -0.00401 0.00000 -0.00098 -0.00118 2.59922 R14 2.00881 -0.00028 0.00000 -0.00075 -0.00075 2.00806 R15 2.65814 -0.00063 0.00000 -0.00059 -0.00170 2.65644 R16 2.24987 -0.00026 0.00000 0.00013 0.00013 2.24999 R17 2.63425 -0.00006 0.00000 0.00155 0.00110 2.63535 R18 2.80973 0.00116 0.00000 -0.00055 -0.00279 2.80694 R19 2.25072 -0.00043 0.00000 -0.00037 -0.00037 2.25035 R20 4.15234 0.00295 0.00000 0.21197 0.21382 4.36615 R21 2.01236 -0.00061 0.00000 -0.00249 -0.00249 2.00987 R22 2.90825 0.00009 0.00000 0.00572 0.00746 2.91571 R23 2.02247 0.00011 0.00000 0.00841 0.01052 2.03299 R24 2.04304 0.00051 0.00000 0.00505 0.00505 2.04810 R25 2.04355 -0.00037 0.00000 -0.00272 -0.00272 2.04083 R26 2.05009 0.00041 0.00000 0.00188 0.00188 2.05197 A1 1.62906 -0.00060 0.00000 -0.01535 -0.01616 1.61290 A2 2.12174 -0.00026 0.00000 -0.00092 0.00011 2.12185 A3 2.07730 0.00026 0.00000 0.00238 0.00205 2.07935 A4 1.67035 -0.00079 0.00000 0.03643 0.03530 1.70565 A5 1.72724 0.00080 0.00000 -0.01674 -0.01461 1.71262 A6 2.02842 0.00022 0.00000 -0.00300 -0.00373 2.02469 A7 2.07611 0.00055 0.00000 0.00160 0.00198 2.07809 A8 2.08478 -0.00008 0.00000 -0.00199 -0.00219 2.08259 A9 2.08846 -0.00041 0.00000 -0.00558 -0.00582 2.08264 A10 2.06588 -0.00013 0.00000 -0.00290 -0.00315 2.06273 A11 2.08730 -0.00005 0.00000 -0.00114 -0.00091 2.08638 A12 2.10754 0.00026 0.00000 0.00197 0.00194 2.10949 A13 1.58785 0.00001 0.00000 0.00969 0.01024 1.59809 A14 2.02915 0.00010 0.00000 0.00319 0.00337 2.03253 A15 2.10326 0.00012 0.00000 0.00323 0.00294 2.10620 A16 1.79342 -0.00069 0.00000 -0.00974 -0.01103 1.78239 A17 1.73026 -0.00007 0.00000 -0.02261 -0.02266 1.70760 A18 2.06013 0.00012 0.00000 0.00405 0.00416 2.06429 A19 1.80097 -0.00023 0.00000 -0.02212 -0.02300 1.77797 A20 1.88808 -0.00014 0.00000 -0.00624 -0.00645 1.88163 A21 1.48247 -0.00048 0.00000 0.00358 0.00399 1.48646 A22 1.88705 0.00012 0.00000 -0.00266 -0.00194 1.88510 A23 2.07472 0.00046 0.00000 0.01126 0.01066 2.08538 A24 2.21225 -0.00014 0.00000 0.00351 0.00325 2.21550 A25 1.86267 0.00034 0.00000 0.00433 0.00165 1.86432 A26 2.29508 -0.00014 0.00000 0.00154 -0.00196 2.29312 A27 2.12527 -0.00018 0.00000 -0.00333 -0.00682 2.11845 A28 1.92109 -0.00061 0.00000 -0.00175 -0.00116 1.91993 A29 1.86501 -0.00042 0.00000 0.00031 0.00045 1.86545 A30 2.13821 0.00052 0.00000 -0.00167 -0.00265 2.13556 A31 1.17724 0.00065 0.00000 -0.02896 -0.02606 1.15118 A32 2.27979 -0.00008 0.00000 0.00199 0.00228 2.28207 A33 1.47172 0.00014 0.00000 0.03661 0.03562 1.50734 A34 1.95769 -0.00006 0.00000 0.01459 0.01260 1.97029 A35 1.83078 0.00082 0.00000 -0.00259 -0.00324 1.82754 A36 1.69732 -0.00061 0.00000 -0.01864 -0.01795 1.67937 A37 1.66559 -0.00085 0.00000 0.02270 0.02352 1.68911 A38 1.88364 0.00063 0.00000 0.00095 -0.00062 1.88302 A39 2.20145 -0.00024 0.00000 -0.00374 -0.00408 2.19737 A40 2.06596 -0.00004 0.00000 -0.00002 0.00145 2.06742 A41 1.93839 -0.00006 0.00000 -0.00341 -0.00586 1.93253 A42 1.90263 0.00148 0.00000 0.03326 0.02945 1.93208 A43 1.92362 -0.00075 0.00000 -0.01284 -0.01088 1.91274 A44 1.86161 -0.00004 0.00000 0.03566 0.04173 1.90334 A45 1.95090 -0.00024 0.00000 -0.03090 -0.03261 1.91829 A46 1.88431 -0.00031 0.00000 -0.01886 -0.02068 1.86363 A47 1.92219 0.00064 0.00000 0.01409 0.01545 1.93764 A48 1.95984 -0.00031 0.00000 -0.00289 -0.00360 1.95624 A49 1.84381 -0.00005 0.00000 -0.00145 -0.00163 1.84218 A50 1.92857 0.00000 0.00000 0.00600 0.00610 1.93467 A51 1.92197 -0.00047 0.00000 -0.01704 -0.01798 1.90399 A52 1.88523 0.00016 0.00000 0.00003 0.00024 1.88548 A53 2.16985 -0.00107 0.00000 -0.09407 -0.09447 2.07538 D1 -1.19247 0.00077 0.00000 -0.00385 -0.00328 -1.19575 D2 1.67182 0.00094 0.00000 -0.02868 -0.02740 1.64442 D3 0.53161 -0.00058 0.00000 0.02945 0.02832 0.55993 D4 -2.88729 -0.00041 0.00000 0.00463 0.00421 -2.88308 D5 -2.97570 0.00015 0.00000 0.02401 0.02261 -2.95309 D6 -0.11141 0.00032 0.00000 -0.00082 -0.00151 -0.11292 D7 1.18695 -0.00016 0.00000 0.04521 0.04483 1.23178 D8 3.12052 0.00050 0.00000 0.03940 0.03759 -3.12508 D9 -1.07603 0.00018 0.00000 0.04054 0.04029 -1.03575 D10 -0.94577 0.00030 0.00000 0.04371 0.04277 -0.90301 D11 0.98780 0.00095 0.00000 0.03790 0.03552 1.02332 D12 3.07443 0.00063 0.00000 0.03905 0.03822 3.11265 D13 -3.00050 0.00010 0.00000 0.04168 0.04154 -2.95896 D14 -1.06693 0.00076 0.00000 0.03587 0.03429 -1.03264 D15 1.01970 0.00044 0.00000 0.03701 0.03699 1.05669 D16 -0.14350 0.00045 0.00000 -0.05243 -0.05190 -0.19540 D17 -2.18969 -0.00037 0.00000 -0.11429 -0.11881 -2.30850 D18 2.02831 -0.00044 0.00000 -0.10382 -0.10471 1.92359 D19 1.55772 -0.00081 0.00000 -0.04777 -0.04868 1.50903 D20 -0.48847 -0.00163 0.00000 -0.10963 -0.11559 -0.60406 D21 -2.55366 -0.00170 0.00000 -0.09917 -0.10150 -2.65516 D22 -2.92903 -0.00028 0.00000 -0.04818 -0.04747 -2.97651 D23 1.30796 -0.00110 0.00000 -0.11004 -0.11438 1.19359 D24 -0.75723 -0.00117 0.00000 -0.09958 -0.10029 -0.85751 D25 -0.13936 -0.00015 0.00000 -0.00061 0.00021 -0.13915 D26 2.77789 0.00027 0.00000 -0.01053 -0.00971 2.76818 D27 -3.00305 -0.00038 0.00000 0.02369 0.02374 -2.97931 D28 -0.08580 0.00005 0.00000 0.01376 0.01382 -0.07198 D29 1.21749 0.00011 0.00000 -0.00343 -0.00356 1.21393 D30 -0.61079 0.00088 0.00000 0.00206 0.00306 -0.60774 D31 2.98392 0.00005 0.00000 -0.02356 -0.02347 2.96045 D32 -1.69706 -0.00027 0.00000 0.00704 0.00689 -1.69016 D33 2.75784 0.00049 0.00000 0.01253 0.01351 2.77135 D34 0.06937 -0.00034 0.00000 -0.01308 -0.01302 0.05635 D35 -2.86587 0.00025 0.00000 0.05942 0.05860 -2.80727 D36 -0.86915 0.00022 0.00000 0.04356 0.04347 -0.82568 D37 1.34913 -0.00011 0.00000 0.04765 0.04739 1.39652 D38 -0.81978 0.00026 0.00000 0.06395 0.06321 -0.75657 D39 1.17694 0.00023 0.00000 0.04808 0.04808 1.22502 D40 -2.88797 -0.00011 0.00000 0.05218 0.05200 -2.83597 D41 1.30318 0.00014 0.00000 0.05685 0.05631 1.35949 D42 -2.98329 0.00011 0.00000 0.04099 0.04119 -2.94210 D43 -0.76501 -0.00023 0.00000 0.04509 0.04511 -0.71990 D44 0.94218 -0.00078 0.00000 -0.02466 -0.02587 0.91631 D45 3.09941 -0.00053 0.00000 -0.00859 -0.00902 3.09039 D46 -1.13285 -0.00053 0.00000 -0.01097 -0.01160 -1.14445 D47 -0.76019 -0.00045 0.00000 -0.03163 -0.03280 -0.79299 D48 1.39704 -0.00020 0.00000 -0.01556 -0.01595 1.38109 D49 -2.83522 -0.00020 0.00000 -0.01795 -0.01854 -2.85376 D50 -2.64093 0.00002 0.00000 0.00009 -0.00033 -2.64126 D51 -0.48370 0.00027 0.00000 0.01616 0.01652 -0.46718 D52 1.56723 0.00028 0.00000 0.01378 0.01394 1.58116 D53 1.98079 0.00070 0.00000 0.05319 0.05344 2.03423 D54 -1.14089 -0.00079 0.00000 -0.09830 -0.09812 -1.23901 D55 -0.01668 0.00092 0.00000 0.07162 0.07190 0.05522 D56 -3.13835 -0.00058 0.00000 -0.07988 -0.07966 3.06517 D57 -2.70585 0.00013 0.00000 0.04784 0.04765 -2.65821 D58 0.45566 -0.00136 0.00000 -0.10365 -0.10392 0.35174 D59 -0.18592 -0.00035 0.00000 -0.05006 -0.04991 -0.23582 D60 -1.98189 -0.00022 0.00000 -0.02874 -0.02860 -2.01049 D61 1.70584 -0.00092 0.00000 -0.02373 -0.02321 1.68263 D62 1.75328 -0.00062 0.00000 -0.07987 -0.08029 1.67298 D63 -0.04269 -0.00049 0.00000 -0.05855 -0.05899 -0.10168 D64 -2.63815 -0.00119 0.00000 -0.05354 -0.05360 -2.69175 D65 -1.88643 0.00045 0.00000 -0.05131 -0.05141 -1.93784 D66 2.60079 0.00058 0.00000 -0.03000 -0.03010 2.57068 D67 0.00533 -0.00012 0.00000 -0.02499 -0.02471 -0.01938 D68 0.07397 -0.00101 0.00000 -0.05640 -0.05632 0.01765 D69 -3.08517 0.00030 0.00000 0.07712 0.07683 -3.00833 D70 -0.09938 0.00079 0.00000 0.02167 0.02117 -0.07821 D71 3.06059 0.00002 0.00000 -0.01067 -0.01111 3.04948 D72 -1.43016 0.00016 0.00000 -0.00863 -0.00936 -1.43952 D73 -1.80199 -0.00091 0.00000 0.03450 0.03573 -1.76627 D74 0.08768 -0.00011 0.00000 0.02480 0.02531 0.11299 D75 2.73233 0.00043 0.00000 0.01886 0.01844 2.75076 D76 1.31919 -0.00004 0.00000 0.07038 0.07165 1.39083 D77 -3.07433 0.00076 0.00000 0.06068 0.06123 -3.01309 D78 -0.42968 0.00130 0.00000 0.05474 0.05436 -0.37532 D79 1.21090 0.00075 0.00000 0.00763 0.01071 1.22161 D80 -2.42764 0.00129 0.00000 0.00168 0.00384 -2.42380 D81 2.62388 -0.00134 0.00000 -0.12462 -0.12276 2.50112 D82 0.68823 -0.00064 0.00000 -0.11497 -0.11226 0.57597 D83 -1.61139 -0.00060 0.00000 -0.13728 -0.13556 -1.74696 D84 -0.53219 0.00014 0.00000 0.04721 0.04792 -0.48427 D85 -2.70750 0.00009 0.00000 0.03671 0.03700 -2.67050 D86 1.49438 0.00018 0.00000 0.04370 0.04426 1.53864 D87 1.53888 0.00187 0.00000 0.10690 0.10687 1.64574 D88 -0.63643 0.00181 0.00000 0.09640 0.09594 -0.54049 D89 -2.71773 0.00191 0.00000 0.10340 0.10320 -2.61453 D90 -2.68847 0.00133 0.00000 0.08887 0.08849 -2.59999 D91 1.41940 0.00127 0.00000 0.07837 0.07756 1.49697 D92 -0.66190 0.00137 0.00000 0.08536 0.08482 -0.57708 D93 0.04394 0.00198 0.00000 0.14403 0.13943 0.18337 D94 -2.05034 0.00127 0.00000 0.10962 0.10343 -1.94691 D95 2.13365 0.00174 0.00000 0.13658 0.13069 2.26434 Item Value Threshold Converged? Maximum Force 0.004177 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.186800 0.001800 NO RMS Displacement 0.039507 0.001200 NO Predicted change in Energy=-3.042746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402234 0.682458 -0.663925 2 6 0 0.012839 0.102148 0.521239 3 6 0 -0.030671 -1.290381 0.612534 4 6 0 0.155891 -2.018342 -0.529142 5 6 0 2.429514 -1.398543 -0.629866 6 6 0 2.758727 -1.677407 -2.046130 7 8 0 3.094467 -0.446236 -2.635673 8 6 0 3.020775 0.572976 -1.686678 9 6 0 2.503906 -0.038893 -0.435768 10 6 0 0.105645 0.027789 -2.008784 11 6 0 -0.396065 -1.418147 -1.813382 12 1 0 0.605410 1.736959 -0.688026 13 1 0 0.019667 0.687745 1.420204 14 1 0 0.010451 -1.759019 1.577289 15 1 0 0.295727 -3.080440 -0.483974 16 1 0 2.575682 -2.156766 0.100129 17 8 0 2.884630 -2.702922 -2.637825 18 8 0 3.349824 1.692058 -1.926404 19 1 0 2.704616 0.449200 0.487636 20 1 0 0.985870 0.013564 -2.627149 21 1 0 -0.639951 0.608655 -2.539176 22 1 0 -0.165998 -2.024780 -2.676735 23 1 0 -1.474695 -1.406028 -1.688924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375864 0.000000 3 C 2.389319 1.396197 0.000000 4 C 2.715359 2.370706 1.366805 0.000000 5 C 2.905441 3.068784 2.758218 2.358742 0.000000 6 C 3.610057 4.159099 3.872857 3.031872 1.480524 7 O 3.522763 4.445588 4.585839 3.942616 2.317825 8 C 2.813320 3.760885 4.250859 4.032665 2.313726 9 C 2.233703 2.672297 3.014837 3.072477 1.375447 10 C 1.524861 2.532817 2.937254 2.525573 3.055520 11 C 2.524098 2.815840 2.456604 1.521237 3.063493 12 H 1.074167 2.118034 3.355718 3.785446 3.627962 13 H 2.118957 1.072897 2.137252 3.337876 3.789821 14 H 3.337266 2.139905 1.073344 2.127312 3.294442 15 H 3.768704 3.349530 2.124424 1.072216 2.720866 16 H 3.656344 3.442121 2.793968 2.504104 1.062620 17 O 4.638897 5.108355 4.589017 3.515851 2.437300 18 O 3.361760 4.433310 5.173866 5.091230 3.475599 19 H 2.584854 2.714266 3.244001 3.690340 2.176843 20 H 2.154599 3.296511 3.637193 3.036304 2.840297 21 H 2.146663 3.169988 3.729723 3.402164 4.134722 22 H 3.421027 3.844847 3.372973 2.171592 3.364302 23 H 2.989190 3.061401 2.719428 2.092566 4.045307 6 7 8 9 10 6 C 0.000000 7 O 1.405725 0.000000 8 C 2.293927 1.394567 0.000000 9 C 2.311478 2.313930 1.485366 0.000000 10 C 3.154034 3.090428 2.983113 2.868882 0.000000 11 C 3.173972 3.715452 3.956693 3.494280 1.542928 12 H 4.259004 3.841233 2.861145 2.611814 2.217076 13 H 5.011174 5.214446 4.321173 3.184977 3.492978 14 H 4.548500 5.383643 5.015350 3.637108 4.007701 15 H 3.236542 4.404746 4.713793 3.758908 3.467314 16 H 2.206744 3.267976 3.292762 2.185801 3.914190 17 O 1.190645 2.266422 3.413902 3.477219 3.946547 18 O 3.423014 2.267283 1.190834 2.435932 3.647091 19 H 3.308377 3.272438 2.200663 1.063577 3.628271 20 H 2.517933 2.158163 2.310469 2.666333 1.075813 21 H 4.125553 3.881750 3.758849 3.837640 1.083806 22 H 3.012033 3.622722 4.228956 4.011741 2.175543 23 H 4.257124 4.763903 4.911794 4.389616 2.157688 11 12 13 14 15 11 C 0.000000 12 H 3.496294 0.000000 13 H 3.881197 2.426640 0.000000 14 H 3.431924 4.208027 2.451818 0.000000 15 H 2.238107 4.831653 4.230995 2.465024 0.000000 16 H 3.610868 4.434440 4.045622 2.986740 2.528349 17 O 3.618468 5.358087 6.014335 5.188357 3.388807 18 O 4.870095 3.011213 4.826839 5.944511 5.846781 19 H 4.289043 2.728951 2.852287 3.649946 4.382367 20 H 2.149827 2.622029 4.215345 4.665918 3.826533 21 H 2.166607 2.500150 4.014728 4.793140 4.325364 22 H 1.079960 4.324432 4.917029 4.265969 2.477057 23 H 1.085854 3.899616 4.035304 3.605331 2.718447 16 17 18 19 20 16 H 0.000000 17 O 2.808937 0.000000 18 O 4.418097 4.476424 0.000000 19 H 2.637773 4.442610 2.790803 0.000000 20 H 3.830911 3.314317 2.982727 3.584097 0.000000 21 H 4.995376 4.837246 4.179420 4.513663 1.733542 22 H 3.904511 3.125335 5.170965 4.937028 2.341816 23 H 4.491089 4.646080 5.738512 5.064181 2.991637 21 22 23 21 H 0.000000 22 H 2.679279 0.000000 23 H 2.340657 1.752516 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039863 1.434701 0.416385 2 6 0 2.050806 1.232057 -0.494621 3 6 0 2.371177 -0.073092 -0.873193 4 6 0 1.779215 -1.104463 -0.199390 5 6 0 -0.322181 -0.601730 -1.145465 6 6 0 -1.247155 -1.286443 -0.214045 7 8 0 -2.033095 -0.287474 0.386307 8 6 0 -1.681649 0.963949 -0.118907 9 6 0 -0.524113 0.753525 -1.025630 10 6 0 0.749756 0.427839 1.524206 11 6 0 1.522257 -0.885996 1.283987 12 1 0 0.673526 2.431442 0.578061 13 1 0 2.383218 2.051880 -1.101662 14 1 0 2.886962 -0.244123 -1.798817 15 1 0 1.863537 -2.111646 -0.557326 16 1 0 0.038772 -1.120524 -1.999706 17 8 0 -1.467890 -2.442135 -0.031600 18 8 0 -2.271987 1.956837 0.170506 19 1 0 -0.329022 1.481862 -1.775737 20 1 0 -0.302907 0.211920 1.575728 21 1 0 1.029642 0.850707 2.482059 22 1 0 1.008058 -1.722061 1.734440 23 1 0 2.504132 -0.809358 1.741290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224882 0.8550202 0.6634799 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9931409136 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.013406 -0.002306 -0.010543 Ang= -1.97 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.596245626 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006946931 0.005725390 0.003954739 2 6 0.002838293 0.007018595 -0.003684362 3 6 0.002018709 -0.006589283 -0.002390597 4 6 -0.005398857 0.000417201 0.004784322 5 6 -0.001227836 0.006246584 -0.001515654 6 6 0.019429846 -0.001653610 0.003891404 7 8 -0.006245837 0.000824194 -0.000076197 8 6 0.002966300 0.000095124 -0.000773784 9 6 0.005146179 -0.011025209 -0.003239905 10 6 0.004475278 -0.003417943 0.001458295 11 6 0.002074215 -0.000929187 -0.000004994 12 1 0.000600372 0.000137239 -0.000244036 13 1 -0.001214022 0.000629829 -0.000146488 14 1 -0.000443160 0.000060404 -0.000039946 15 1 -0.000809395 -0.000481177 -0.000287877 16 1 -0.001881002 -0.000404723 -0.000106284 17 8 -0.007708754 -0.000570097 -0.001628791 18 8 -0.001200445 0.000500205 0.000101728 19 1 -0.003161711 0.001016837 0.000684795 20 1 -0.004126808 0.003474242 -0.001874037 21 1 -0.001168731 0.000239655 0.003060168 22 1 0.001724996 -0.000521441 -0.000004556 23 1 0.000259302 -0.000792828 -0.001917942 ------------------------------------------------------------------- Cartesian Forces: Max 0.019429846 RMS 0.003977645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006077037 RMS 0.001256180 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 --- -0.01340 -0.00048 0.01122 0.01464 0.01848 Eigenvalues --- 0.02016 0.02246 0.02340 0.02718 0.02918 Eigenvalues --- 0.03133 0.03367 0.03581 0.03686 0.03951 Eigenvalues --- 0.04475 0.04733 0.05076 0.05461 0.06194 Eigenvalues --- 0.06626 0.06906 0.07309 0.07452 0.07943 Eigenvalues --- 0.07999 0.08541 0.09423 0.09796 0.10340 Eigenvalues --- 0.11604 0.12052 0.13262 0.14331 0.15259 Eigenvalues --- 0.15597 0.17150 0.18329 0.19586 0.23341 Eigenvalues --- 0.24174 0.24768 0.25685 0.28127 0.30448 Eigenvalues --- 0.32440 0.35405 0.35602 0.35718 0.36419 Eigenvalues --- 0.36421 0.36869 0.36962 0.36968 0.36973 Eigenvalues --- 0.38066 0.39848 0.41183 0.43627 0.44341 Eigenvalues --- 0.44585 1.11229 1.112601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D16 D18 D4 1 0.40598 0.39475 0.18478 0.18159 -0.17808 D51 D85 D64 D86 D3 1 0.16080 -0.15333 -0.15089 -0.15063 -0.14744 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05051 -0.06540 0.00171 -0.01340 2 R2 -0.14205 0.39475 0.00627 -0.00048 3 R3 0.02455 -0.01108 -0.00011 0.01122 4 R4 0.00162 0.00171 -0.00056 0.01464 5 R5 -0.03951 0.07663 0.00151 0.01848 6 R6 -0.00041 0.00119 0.00070 0.02016 7 R7 0.04332 -0.05619 0.00039 0.02246 8 R8 -0.00041 0.00048 0.00105 0.02340 9 R9 -0.17995 0.40598 -0.00500 0.02718 10 R10 0.00003 -0.00445 -0.00262 0.02918 11 R11 0.00165 0.00083 -0.00032 0.03133 12 R12 0.00092 0.00053 -0.00204 0.03367 13 R13 0.05440 -0.06700 0.00238 0.03581 14 R14 0.00403 0.00015 0.00293 0.03686 15 R15 -0.00673 -0.00491 -0.00137 0.03951 16 R16 0.00075 -0.00066 0.00006 0.04475 17 R17 -0.00101 -0.00072 0.00266 0.04733 18 R18 -0.00943 -0.01663 -0.00260 0.05076 19 R19 0.00077 0.00097 0.00034 0.05461 20 R20 0.34949 0.07609 0.00112 0.06194 21 R21 0.00402 0.00287 0.00192 0.06626 22 R22 0.01009 0.00507 0.00075 0.06906 23 R23 0.01049 -0.00346 -0.00086 0.07309 24 R24 -0.00049 -0.00615 -0.00135 0.07452 25 R25 0.00003 0.00116 0.00038 0.07943 26 R26 -0.00171 0.00068 0.00046 0.07999 27 A1 0.03629 -0.05751 0.00037 0.08541 28 A2 -0.03107 0.01868 0.00327 0.09423 29 A3 -0.00908 0.00011 0.00126 0.09796 30 A4 0.10332 -0.05710 -0.00087 0.10340 31 A5 -0.01546 -0.02621 -0.00136 0.11604 32 A6 -0.00511 0.03183 0.00566 0.12052 33 A7 -0.00667 0.01604 0.00152 0.13262 34 A8 -0.00198 -0.01212 0.00039 0.14331 35 A9 0.01127 -0.01169 0.00002 0.15259 36 A10 -0.01631 0.01835 -0.00011 0.15597 37 A11 0.01619 -0.02016 0.00012 0.17150 38 A12 0.00063 -0.00722 -0.00084 0.18329 39 A13 0.04755 -0.05184 0.00262 0.19586 40 A14 -0.02806 0.00348 -0.00024 0.23341 41 A15 -0.00924 0.02025 -0.00091 0.24174 42 A16 0.04645 -0.01946 0.00115 0.24768 43 A17 0.01777 -0.05003 -0.00036 0.25685 44 A18 -0.00981 0.02755 -0.00170 0.28127 45 A19 0.00161 -0.04493 -0.00022 0.30448 46 A20 0.02688 -0.01085 -0.00398 0.32440 47 A21 0.09313 -0.06453 -0.00048 0.35405 48 A22 -0.00538 0.01497 0.00066 0.35602 49 A23 -0.01726 0.01565 -0.00057 0.35718 50 A24 -0.03814 0.02645 0.00007 0.36419 51 A25 0.00214 -0.01250 0.00042 0.36421 52 A26 -0.00091 -0.00243 -0.00027 0.36869 53 A27 -0.00127 0.00663 0.00005 0.36962 54 A28 0.00619 -0.00982 -0.00007 0.36968 55 A29 0.00966 0.00200 0.00031 0.36973 56 A30 -0.01337 -0.01131 0.00022 0.38066 57 A31 0.03823 -0.03826 -0.00205 0.39848 58 A32 0.00376 0.01011 -0.00070 0.41183 59 A33 0.03048 -0.02102 -0.00437 0.43627 60 A34 -0.06046 0.00367 -0.00481 0.44341 61 A35 -0.02799 -0.01350 0.00517 0.44585 62 A36 0.03334 -0.02524 0.00012 1.11229 63 A37 0.12568 -0.06134 0.00049 1.11260 64 A38 -0.01311 0.00193 0.000001000.00000 65 A39 -0.03538 0.03835 0.000001000.00000 66 A40 -0.02723 0.01541 0.000001000.00000 67 A41 -0.00847 0.00608 0.000001000.00000 68 A42 -0.00337 -0.00847 0.000001000.00000 69 A43 0.00537 -0.01463 0.000001000.00000 70 A44 0.03020 0.03396 0.000001000.00000 71 A45 -0.00779 0.00202 0.000001000.00000 72 A46 -0.01613 -0.01962 0.000001000.00000 73 A47 0.00683 0.00457 0.000001000.00000 74 A48 -0.00227 0.01835 0.000001000.00000 75 A49 -0.00502 -0.03126 0.000001000.00000 76 A50 0.00037 0.02761 0.000001000.00000 77 A51 -0.00144 -0.01617 0.000001000.00000 78 A52 0.00111 -0.00756 0.000001000.00000 79 A53 -0.10568 0.07911 0.000001000.00000 80 D1 -0.00869 -0.04635 0.000001000.00000 81 D2 0.00289 -0.07700 0.000001000.00000 82 D3 0.13174 -0.14744 0.000001000.00000 83 D4 0.14332 -0.17808 0.000001000.00000 84 D5 -0.01037 0.01697 0.000001000.00000 85 D6 0.00121 -0.01368 0.000001000.00000 86 D7 -0.01353 0.04284 0.000001000.00000 87 D8 -0.02266 0.03390 0.000001000.00000 88 D9 -0.01965 0.03282 0.000001000.00000 89 D10 -0.00270 0.04233 0.000001000.00000 90 D11 -0.01183 0.03339 0.000001000.00000 91 D12 -0.00883 0.03231 0.000001000.00000 92 D13 -0.01794 0.02866 0.000001000.00000 93 D14 -0.02707 0.01972 0.000001000.00000 94 D15 -0.02407 0.01864 0.000001000.00000 95 D16 -0.19203 0.18478 0.000001000.00000 96 D17 -0.22219 0.14355 0.000001000.00000 97 D18 -0.20371 0.18159 0.000001000.00000 98 D19 -0.08956 0.08376 0.000001000.00000 99 D20 -0.11973 0.04253 0.000001000.00000 100 D21 -0.10124 0.08057 0.000001000.00000 101 D22 -0.05352 0.03150 0.000001000.00000 102 D23 -0.08369 -0.00973 0.000001000.00000 103 D24 -0.06520 0.02831 0.000001000.00000 104 D25 0.03813 0.00452 0.000001000.00000 105 D26 0.04055 -0.03869 0.000001000.00000 106 D27 0.02885 0.03524 0.000001000.00000 107 D28 0.03128 -0.00797 0.000001000.00000 108 D29 -0.04860 0.02753 0.000001000.00000 109 D30 -0.12138 0.07592 0.000001000.00000 110 D31 -0.00015 -0.05981 0.000001000.00000 111 D32 -0.05319 0.07308 0.000001000.00000 112 D33 -0.12597 0.12147 0.000001000.00000 113 D34 -0.00473 -0.01426 0.000001000.00000 114 D35 -0.00836 0.04189 0.000001000.00000 115 D36 -0.00371 0.03469 0.000001000.00000 116 D37 -0.00878 0.03930 0.000001000.00000 117 D38 -0.01852 0.02942 0.000001000.00000 118 D39 -0.01387 0.02222 0.000001000.00000 119 D40 -0.01894 0.02683 0.000001000.00000 120 D41 -0.00947 0.03630 0.000001000.00000 121 D42 -0.00482 0.02910 0.000001000.00000 122 D43 -0.00989 0.03371 0.000001000.00000 123 D44 0.04747 -0.02327 0.000001000.00000 124 D45 0.05142 0.03011 0.000001000.00000 125 D46 0.04855 0.01186 0.000001000.00000 126 D47 -0.02407 0.04587 0.000001000.00000 127 D48 -0.02011 0.09925 0.000001000.00000 128 D49 -0.02298 0.08100 0.000001000.00000 129 D50 -0.07046 0.10742 0.000001000.00000 130 D51 -0.06650 0.16080 0.000001000.00000 131 D52 -0.06937 0.14255 0.000001000.00000 132 D53 0.03126 0.02654 0.000001000.00000 133 D54 0.03086 -0.04760 0.000001000.00000 134 D55 0.00257 0.05310 0.000001000.00000 135 D56 0.00217 -0.02104 0.000001000.00000 136 D57 0.13730 -0.07108 0.000001000.00000 137 D58 0.13691 -0.14522 0.000001000.00000 138 D59 0.00651 -0.02767 0.000001000.00000 139 D60 -0.01512 0.00470 0.000001000.00000 140 D61 0.13256 -0.10127 0.000001000.00000 141 D62 0.01821 -0.07730 0.000001000.00000 142 D63 -0.00343 -0.04492 0.000001000.00000 143 D64 0.14426 -0.15089 0.000001000.00000 144 D65 -0.12187 0.05505 0.000001000.00000 145 D66 -0.14350 0.08743 0.000001000.00000 146 D67 0.00418 -0.01855 0.000001000.00000 147 D68 -0.00064 -0.03990 0.000001000.00000 148 D69 -0.00029 0.02585 0.000001000.00000 149 D70 -0.00317 0.01423 0.000001000.00000 150 D71 -0.00033 0.06826 0.000001000.00000 151 D72 -0.04922 0.05531 0.000001000.00000 152 D73 0.02388 0.04422 0.000001000.00000 153 D74 0.00345 0.02072 0.000001000.00000 154 D75 -0.13487 0.12638 0.000001000.00000 155 D76 0.02090 -0.01579 0.000001000.00000 156 D77 0.00047 -0.03928 0.000001000.00000 157 D78 -0.13785 0.06638 0.000001000.00000 158 D79 0.05345 -0.02840 0.000001000.00000 159 D80 -0.08487 0.07726 0.000001000.00000 160 D81 -0.21980 0.11723 0.000001000.00000 161 D82 -0.20649 0.09559 0.000001000.00000 162 D83 -0.20792 0.09396 0.000001000.00000 163 D84 0.10203 -0.10566 0.000001000.00000 164 D85 0.09968 -0.15333 0.000001000.00000 165 D86 0.09899 -0.15063 0.000001000.00000 166 D87 0.11238 -0.08982 0.000001000.00000 167 D88 0.11002 -0.13749 0.000001000.00000 168 D89 0.10933 -0.13479 0.000001000.00000 169 D90 0.10599 -0.09265 0.000001000.00000 170 D91 0.10364 -0.14032 0.000001000.00000 171 D92 0.10295 -0.13762 0.000001000.00000 172 D93 0.15341 -0.02358 0.000001000.00000 173 D94 0.14616 -0.04820 0.000001000.00000 174 D95 0.14831 -0.05773 0.000001000.00000 RFO step: Lambda0=2.155815295D-04 Lambda=-7.87133975D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.05120515 RMS(Int)= 0.00352975 Iteration 2 RMS(Cart)= 0.00293131 RMS(Int)= 0.00151153 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00151150 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00151150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60001 -0.00429 0.00000 -0.01414 -0.01400 2.58601 R2 4.22109 0.00448 0.00000 0.08869 0.09035 4.31144 R3 2.88157 -0.00022 0.00000 -0.01054 -0.01096 2.87061 R4 2.02988 0.00025 0.00000 0.00070 0.00070 2.03058 R5 2.63843 0.00608 0.00000 0.01481 0.01475 2.65318 R6 2.02748 0.00021 0.00000 0.00060 0.00060 2.02808 R7 2.58289 -0.00261 0.00000 -0.00774 -0.00791 2.57498 R8 2.02833 -0.00008 0.00000 -0.00020 -0.00020 2.02813 R9 4.45738 0.00243 0.00000 0.06085 0.05878 4.51616 R10 2.87472 -0.00061 0.00000 -0.01096 -0.01112 2.86360 R11 2.02619 0.00036 0.00000 -0.00003 -0.00003 2.02616 R12 2.79778 0.00038 0.00000 0.00017 0.00158 2.79937 R13 2.59922 -0.00365 0.00000 -0.01440 -0.01442 2.58480 R14 2.00806 -0.00004 0.00000 -0.00063 -0.00063 2.00743 R15 2.65644 -0.00003 0.00000 0.00106 0.00094 2.65738 R16 2.24999 0.00049 0.00000 0.00087 0.00087 2.25087 R17 2.63535 -0.00051 0.00000 0.00021 -0.00127 2.63408 R18 2.80694 0.00087 0.00000 -0.00124 -0.00367 2.80327 R19 2.25035 0.00012 0.00000 0.00013 0.00013 2.25048 R20 4.36615 0.00014 0.00000 0.22197 0.22313 4.58928 R21 2.00987 0.00046 0.00000 0.00038 0.00038 2.01025 R22 2.91571 0.00084 0.00000 0.01128 0.01268 2.92839 R23 2.03299 -0.00191 0.00000 0.00126 0.00214 2.03514 R24 2.04810 -0.00057 0.00000 0.00135 0.00135 2.04945 R25 2.04083 0.00066 0.00000 0.00065 0.00065 2.04148 R26 2.05197 -0.00049 0.00000 -0.00076 -0.00076 2.05121 A1 1.61290 0.00027 0.00000 -0.01947 -0.01935 1.59355 A2 2.12185 -0.00050 0.00000 -0.00388 -0.00329 2.11856 A3 2.07935 -0.00003 0.00000 0.00400 0.00361 2.08296 A4 1.70565 -0.00199 0.00000 0.02287 0.02106 1.72671 A5 1.71262 0.00131 0.00000 -0.01613 -0.01455 1.69807 A6 2.02469 0.00068 0.00000 0.00440 0.00417 2.02887 A7 2.07809 0.00001 0.00000 0.00012 0.00027 2.07836 A8 2.08259 -0.00018 0.00000 -0.00361 -0.00362 2.07896 A9 2.08264 0.00031 0.00000 -0.00136 -0.00152 2.08112 A10 2.06273 0.00026 0.00000 0.00786 0.00751 2.07023 A11 2.08638 -0.00018 0.00000 -0.00872 -0.00856 2.07783 A12 2.10949 -0.00003 0.00000 -0.00451 -0.00460 2.10488 A13 1.59809 0.00033 0.00000 0.01312 0.01392 1.61201 A14 2.03253 -0.00004 0.00000 0.00974 0.00959 2.04212 A15 2.10620 0.00029 0.00000 0.00284 0.00253 2.10873 A16 1.78239 -0.00092 0.00000 -0.02539 -0.02691 1.75548 A17 1.70760 0.00020 0.00000 -0.02880 -0.02871 1.67889 A18 2.06429 -0.00008 0.00000 0.00502 0.00471 2.06900 A19 1.77797 0.00068 0.00000 0.00261 0.00163 1.77960 A20 1.88163 0.00009 0.00000 -0.01146 -0.01208 1.86956 A21 1.48646 -0.00098 0.00000 -0.02438 -0.02331 1.46315 A22 1.88510 0.00029 0.00000 -0.00371 -0.00216 1.88294 A23 2.08538 -0.00052 0.00000 -0.00055 -0.00180 2.08358 A24 2.21550 0.00035 0.00000 0.02105 0.02019 2.23569 A25 1.86432 -0.00027 0.00000 0.00418 -0.00057 1.86375 A26 2.29312 -0.00031 0.00000 0.00823 -0.00058 2.29254 A27 2.11845 0.00124 0.00000 0.01323 0.00430 2.12275 A28 1.91993 -0.00009 0.00000 -0.00850 -0.00836 1.91157 A29 1.86545 -0.00071 0.00000 -0.00324 -0.00448 1.86098 A30 2.13556 0.00068 0.00000 0.00283 0.00186 2.13742 A31 1.15118 0.00055 0.00000 -0.07598 -0.07498 1.07621 A32 2.28207 0.00005 0.00000 0.00117 0.00198 2.28405 A33 1.50734 -0.00054 0.00000 0.03429 0.03313 1.54047 A34 1.97029 -0.00074 0.00000 -0.01564 -0.01611 1.95418 A35 1.82754 0.00123 0.00000 -0.00036 -0.00093 1.82661 A36 1.67937 -0.00057 0.00000 -0.03434 -0.03325 1.64612 A37 1.68911 -0.00171 0.00000 -0.00595 -0.00562 1.68349 A38 1.88302 0.00080 0.00000 0.00366 0.00169 1.88471 A39 2.19737 -0.00020 0.00000 0.00552 0.00561 2.20298 A40 2.06742 0.00004 0.00000 0.01160 0.01237 2.07978 A41 1.93253 0.00123 0.00000 0.01363 0.01167 1.94420 A42 1.93208 0.00084 0.00000 0.02044 0.01640 1.94848 A43 1.91274 -0.00167 0.00000 -0.02288 -0.02074 1.89200 A44 1.90334 -0.00076 0.00000 0.02879 0.03290 1.93624 A45 1.91829 0.00024 0.00000 -0.02420 -0.02522 1.89306 A46 1.86363 0.00007 0.00000 -0.01698 -0.01779 1.84585 A47 1.93764 0.00001 0.00000 0.01256 0.01237 1.95002 A48 1.95624 0.00007 0.00000 0.00138 0.00109 1.95733 A49 1.84218 -0.00007 0.00000 -0.00762 -0.00750 1.83467 A50 1.93467 0.00054 0.00000 0.01364 0.01388 1.94854 A51 1.90399 -0.00049 0.00000 -0.01752 -0.01778 1.88621 A52 1.88548 -0.00011 0.00000 -0.00484 -0.00479 1.88069 A53 2.07538 0.00058 0.00000 -0.07829 -0.07935 1.99603 D1 -1.19575 0.00143 0.00000 -0.00838 -0.00746 -1.20321 D2 1.64442 0.00197 0.00000 -0.02648 -0.02510 1.61932 D3 0.55993 -0.00083 0.00000 0.00576 0.00475 0.56469 D4 -2.88308 -0.00030 0.00000 -0.01234 -0.01289 -2.89597 D5 -2.95309 -0.00024 0.00000 0.02084 0.01996 -2.93313 D6 -0.11292 0.00030 0.00000 0.00274 0.00232 -0.11060 D7 1.23178 -0.00040 0.00000 0.04994 0.04992 1.28171 D8 -3.12508 0.00052 0.00000 0.04272 0.04112 -3.08396 D9 -1.03575 0.00011 0.00000 0.04664 0.04657 -0.98918 D10 -0.90301 0.00033 0.00000 0.05443 0.05427 -0.84874 D11 1.02332 0.00125 0.00000 0.04721 0.04546 1.06878 D12 3.11265 0.00084 0.00000 0.05113 0.05092 -3.11962 D13 -2.95896 -0.00021 0.00000 0.04824 0.04853 -2.91043 D14 -1.03264 0.00071 0.00000 0.04102 0.03973 -0.99291 D15 1.05669 0.00030 0.00000 0.04493 0.04518 1.10188 D16 -0.19540 -0.00008 0.00000 -0.05551 -0.05508 -0.25048 D17 -2.30850 -0.00051 0.00000 -0.11463 -0.11727 -2.42577 D18 1.92359 -0.00008 0.00000 -0.09205 -0.09251 1.83109 D19 1.50903 -0.00114 0.00000 -0.06501 -0.06553 1.44350 D20 -0.60406 -0.00157 0.00000 -0.12413 -0.12773 -0.73179 D21 -2.65516 -0.00114 0.00000 -0.10155 -0.10296 -2.75812 D22 -2.97651 -0.00052 0.00000 -0.07014 -0.06979 -3.04629 D23 1.19359 -0.00096 0.00000 -0.12925 -0.13198 1.06160 D24 -0.85751 -0.00053 0.00000 -0.10668 -0.10722 -0.96473 D25 -0.13915 0.00017 0.00000 0.01526 0.01592 -0.12323 D26 2.76818 0.00040 0.00000 -0.01046 -0.00981 2.75837 D27 -2.97931 -0.00029 0.00000 0.03376 0.03396 -2.94535 D28 -0.07198 -0.00006 0.00000 0.00804 0.00823 -0.06375 D29 1.21393 -0.00038 0.00000 -0.00997 -0.01033 1.20361 D30 -0.60774 0.00048 0.00000 0.01031 0.01125 -0.59649 D31 2.96045 0.00009 0.00000 -0.03532 -0.03514 2.92531 D32 -1.69016 -0.00060 0.00000 0.01667 0.01634 -1.67383 D33 2.77135 0.00027 0.00000 0.03695 0.03791 2.80926 D34 0.05635 -0.00012 0.00000 -0.00868 -0.00848 0.04787 D35 -2.80727 -0.00035 0.00000 0.06399 0.06304 -2.74423 D36 -0.82568 0.00030 0.00000 0.05679 0.05693 -0.76875 D37 1.39652 0.00035 0.00000 0.06922 0.06925 1.46577 D38 -0.75657 -0.00044 0.00000 0.07380 0.07245 -0.68413 D39 1.22502 0.00021 0.00000 0.06659 0.06634 1.29135 D40 -2.83597 0.00026 0.00000 0.07903 0.07865 -2.75731 D41 1.35949 -0.00073 0.00000 0.06210 0.06148 1.42097 D42 -2.94210 -0.00008 0.00000 0.05489 0.05537 -2.88673 D43 -0.71990 -0.00003 0.00000 0.06733 0.06769 -0.65221 D44 0.91631 -0.00143 0.00000 -0.06372 -0.06459 0.85172 D45 3.09039 -0.00066 0.00000 -0.03527 -0.03575 3.05464 D46 -1.14445 -0.00081 0.00000 -0.04494 -0.04540 -1.18985 D47 -0.79299 -0.00131 0.00000 -0.06813 -0.06881 -0.86180 D48 1.38109 -0.00054 0.00000 -0.03968 -0.03997 1.34111 D49 -2.85376 -0.00069 0.00000 -0.04935 -0.04962 -2.90338 D50 -2.64126 -0.00095 0.00000 -0.01982 -0.01988 -2.66114 D51 -0.46718 -0.00018 0.00000 0.00863 0.00895 -0.45823 D52 1.58116 -0.00033 0.00000 -0.00104 -0.00069 1.58047 D53 2.03423 -0.00184 0.00000 -0.05957 -0.05986 1.97437 D54 -1.23901 0.00412 0.00000 0.17152 0.17078 -1.06822 D55 0.05522 -0.00235 0.00000 -0.04660 -0.04634 0.00888 D56 3.06517 0.00361 0.00000 0.18449 0.18430 -3.03371 D57 -2.65821 -0.00271 0.00000 -0.08673 -0.08655 -2.74475 D58 0.35174 0.00325 0.00000 0.14436 0.14409 0.49584 D59 -0.23582 0.00040 0.00000 -0.05054 -0.05001 -0.28583 D60 -2.01049 0.00028 0.00000 -0.01376 -0.01361 -2.02410 D61 1.68263 -0.00096 0.00000 -0.05589 -0.05536 1.62727 D62 1.67298 0.00134 0.00000 -0.05448 -0.05458 1.61841 D63 -0.10168 0.00123 0.00000 -0.01769 -0.01818 -0.11986 D64 -2.69175 -0.00001 0.00000 -0.05982 -0.05993 -2.75168 D65 -1.93784 0.00147 0.00000 -0.01808 -0.01755 -1.95538 D66 2.57068 0.00135 0.00000 0.01871 0.01885 2.58953 D67 -0.01938 0.00011 0.00000 -0.02342 -0.02291 -0.04229 D68 0.01765 0.00262 0.00000 0.09659 0.09635 0.11400 D69 -3.00833 -0.00249 0.00000 -0.10599 -0.10650 -3.11483 D70 -0.07821 -0.00177 0.00000 -0.10674 -0.10670 -0.18490 D71 3.04948 -0.00091 0.00000 -0.05598 -0.05579 2.99368 D72 -1.43952 -0.00174 0.00000 -0.11768 -0.11788 -1.55741 D73 -1.76627 -0.00095 0.00000 0.08904 0.08997 -1.67629 D74 0.11299 0.00033 0.00000 0.07662 0.07708 0.19008 D75 2.75076 0.00135 0.00000 0.11311 0.11322 2.86399 D76 1.39083 -0.00192 0.00000 0.03243 0.03319 1.42403 D77 -3.01309 -0.00064 0.00000 0.02001 0.02030 -2.99279 D78 -0.37532 0.00038 0.00000 0.05650 0.05644 -0.31888 D79 1.22161 0.00087 0.00000 0.00888 0.01026 1.23187 D80 -2.42380 0.00189 0.00000 0.04537 0.04640 -2.37740 D81 2.50112 -0.00049 0.00000 -0.09203 -0.09279 2.40833 D82 0.57597 0.00017 0.00000 -0.08898 -0.08705 0.48892 D83 -1.74696 0.00063 0.00000 -0.10326 -0.10140 -1.84835 D84 -0.48427 0.00050 0.00000 0.07423 0.07512 -0.40915 D85 -2.67050 0.00000 0.00000 0.05307 0.05364 -2.61686 D86 1.53864 0.00013 0.00000 0.06173 0.06239 1.60103 D87 1.64574 0.00185 0.00000 0.12760 0.12725 1.77300 D88 -0.54049 0.00135 0.00000 0.10643 0.10577 -0.43471 D89 -2.61453 0.00147 0.00000 0.11509 0.11453 -2.50001 D90 -2.59999 0.00163 0.00000 0.11002 0.10991 -2.49008 D91 1.49697 0.00113 0.00000 0.08886 0.08842 1.58539 D92 -0.57708 0.00125 0.00000 0.09752 0.09718 -0.47990 D93 0.18337 0.00179 0.00000 0.13732 0.13327 0.31664 D94 -1.94691 0.00021 0.00000 0.08808 0.08382 -1.86309 D95 2.26434 0.00029 0.00000 0.11090 0.10659 2.37093 Item Value Threshold Converged? Maximum Force 0.006077 0.000450 NO RMS Force 0.001256 0.000300 NO Maximum Displacement 0.305106 0.001800 NO RMS Displacement 0.051365 0.001200 NO Predicted change in Energy=-6.084087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403958 0.687735 -0.694076 2 6 0 0.010541 0.135141 0.494426 3 6 0 -0.046298 -1.262829 0.611370 4 6 0 0.151240 -2.019620 -0.504418 5 6 0 2.460222 -1.415262 -0.625786 6 6 0 2.765490 -1.654403 -2.055490 7 8 0 3.028974 -0.398275 -2.630107 8 6 0 3.053956 0.574538 -1.632129 9 6 0 2.536284 -0.068425 -0.399586 10 6 0 0.095799 0.013989 -2.020219 11 6 0 -0.353535 -1.455080 -1.816966 12 1 0 0.635633 1.736154 -0.736250 13 1 0 0.039009 0.734882 1.383969 14 1 0 -0.000428 -1.706431 1.587565 15 1 0 0.312213 -3.077022 -0.429612 16 1 0 2.585630 -2.205346 0.073138 17 8 0 2.723175 -2.645981 -2.714062 18 8 0 3.401952 1.694409 -1.839597 19 1 0 2.701702 0.402878 0.539633 20 1 0 0.930767 0.070795 -2.698023 21 1 0 -0.711013 0.556623 -2.500626 22 1 0 -0.081108 -2.075148 -2.658607 23 1 0 -1.435667 -1.467677 -1.733079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368457 0.000000 3 C 2.389900 1.404004 0.000000 4 C 2.725731 2.379176 1.362621 0.000000 5 C 2.942021 3.107984 2.799364 2.389849 0.000000 6 C 3.593869 4.158640 3.895077 3.061619 1.481361 7 O 3.437782 4.377006 4.551036 3.927934 2.318414 8 C 2.813405 3.738674 4.245090 4.053042 2.307499 9 C 2.281516 2.687020 3.019663 3.083275 1.367817 10 C 1.519062 2.519005 2.928433 2.536985 3.094786 11 C 2.535022 2.829115 2.455234 1.515350 3.055769 12 H 1.074539 2.113894 3.357829 3.793972 3.643179 13 H 2.110375 1.073213 2.143604 3.341539 3.811104 14 H 3.331883 2.141602 1.073240 2.120727 3.322425 15 H 3.775150 3.356016 2.122138 1.072198 2.722843 16 H 3.703813 3.505203 2.846942 2.508848 1.062288 17 O 4.535722 5.038593 4.543302 3.448146 2.438177 18 O 3.363567 4.402346 5.161679 5.113105 3.468465 19 H 2.623511 2.704825 3.214224 3.669250 2.173051 20 H 2.161931 3.323054 3.699364 3.128802 2.973511 21 H 2.126963 3.109441 3.665620 3.371254 4.178527 22 H 3.424645 3.851674 3.369543 2.167395 3.320567 23 H 3.018203 3.101987 2.732902 2.081472 4.050531 6 7 8 9 10 6 C 0.000000 7 O 1.406224 0.000000 8 C 2.287056 1.393897 0.000000 9 C 2.304317 2.307979 1.483425 0.000000 10 C 3.148338 3.024143 3.035708 2.930735 0.000000 11 C 3.134476 3.635850 3.970455 3.504687 1.549638 12 H 4.215752 3.724320 2.828469 2.642408 2.214915 13 H 4.997225 5.131934 4.267606 3.172184 3.480145 14 H 4.574370 5.355120 4.989842 3.614795 3.998151 15 H 3.268929 4.404391 4.721981 3.741531 3.482990 16 H 2.206116 3.281706 3.294697 2.189141 3.937874 17 O 1.191107 2.269965 3.413464 3.469225 3.802626 18 O 3.415587 2.267895 1.190905 2.435282 3.713096 19 H 3.312270 3.285758 2.206830 1.063777 3.673528 20 H 2.599109 2.151072 2.428542 2.807112 1.076948 21 H 4.144014 3.862136 3.863884 3.917906 1.084521 22 H 2.940051 3.533458 4.231208 3.997606 2.191650 23 H 4.217646 4.677745 4.933310 4.417296 2.150156 11 12 13 14 15 11 C 0.000000 12 H 3.511464 0.000000 13 H 3.898207 2.419470 0.000000 14 H 3.432011 4.201915 2.450106 0.000000 15 H 2.235770 4.833766 4.230170 2.458713 0.000000 16 H 3.574085 4.471356 4.104692 3.038108 2.486162 17 O 3.418943 5.241439 5.952213 5.177332 3.349217 18 O 4.901375 2.978529 4.756202 5.906551 5.856715 19 H 4.282528 2.770225 2.813017 3.584530 4.331143 20 H 2.180364 2.590188 4.230709 4.732011 3.929002 21 H 2.154561 2.513517 3.960352 4.726484 4.305748 22 H 1.080305 4.328417 4.924746 4.262914 2.475252 23 H 1.085452 3.943157 4.091690 3.625409 2.710001 16 17 18 19 20 16 H 0.000000 17 O 2.825166 0.000000 18 O 4.419619 4.479332 0.000000 19 H 2.652155 4.458983 2.796272 0.000000 20 H 3.949522 3.254821 3.078924 3.705254 0.000000 21 H 5.012044 4.700625 4.318333 4.573121 1.723495 22 H 3.819800 2.862329 5.197312 4.910538 2.372871 23 H 4.469609 4.432459 5.780371 5.077600 2.982956 21 22 23 21 H 0.000000 22 H 2.710712 0.000000 23 H 2.282990 1.749415 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959877 1.435111 0.518758 2 6 0 1.973525 1.354199 -0.397019 3 6 0 2.369664 0.091801 -0.866753 4 6 0 1.831815 -1.018237 -0.287726 5 6 0 -0.329098 -0.570547 -1.205006 6 6 0 -1.215650 -1.312145 -0.278460 7 8 0 -1.975216 -0.351605 0.412834 8 6 0 -1.728710 0.911215 -0.123330 9 6 0 -0.568970 0.765519 -1.036744 10 6 0 0.738382 0.343961 1.552142 11 6 0 1.526247 -0.941633 1.194517 12 1 0 0.522401 2.392019 0.736876 13 1 0 2.243830 2.229866 -0.955526 14 1 0 2.884095 0.023173 -1.806165 15 1 0 1.950341 -1.984456 -0.737148 16 1 0 0.058721 -1.063964 -2.062089 17 8 0 -1.283117 -2.471227 -0.012541 18 8 0 -2.358788 1.872365 0.188834 19 1 0 -0.365633 1.534514 -1.743089 20 1 0 -0.308577 0.129319 1.684896 21 1 0 1.088989 0.705696 2.512563 22 1 0 1.025144 -1.828848 1.553412 23 1 0 2.495161 -0.889044 1.680980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189843 0.8637781 0.6706060 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.7785287464 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.14D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 -0.020868 -0.001087 -0.020743 Ang= -3.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.598841515 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011839740 0.006980968 0.004616519 2 6 0.005859077 0.007042779 -0.004178051 3 6 0.004645089 -0.009688177 -0.002934318 4 6 -0.007652208 0.001239312 0.007462795 5 6 0.011017884 0.005354898 -0.000291784 6 6 -0.015571940 0.001975196 -0.005614498 7 8 0.009481337 -0.003722760 0.003525882 8 6 -0.007679218 0.004050164 -0.003799671 9 6 0.013072577 -0.012661854 -0.001365918 10 6 0.002583163 -0.001209085 -0.002146188 11 6 0.000881007 -0.000691769 -0.000698114 12 1 0.000440792 -0.000150708 -0.000492101 13 1 -0.002064272 0.000034935 0.000164203 14 1 -0.000831519 -0.000018513 0.000250933 15 1 -0.002048878 -0.000564543 -0.000411385 16 1 -0.003140848 0.000825111 0.001590804 17 8 0.005615341 -0.000960322 0.001747068 18 8 0.000947443 -0.000228691 0.000835821 19 1 -0.003746399 0.001151266 -0.000187041 20 1 -0.001781711 0.000769038 0.000967242 21 1 -0.000921262 0.001030191 0.002952235 22 1 0.002843097 0.000884053 0.000320426 23 1 -0.000108810 -0.001441488 -0.002314860 ------------------------------------------------------------------- Cartesian Forces: Max 0.015571940 RMS 0.004876190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007213294 RMS 0.001431512 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 --- -0.01357 0.00125 0.01131 0.01571 0.01850 Eigenvalues --- 0.02021 0.02201 0.02351 0.02807 0.02982 Eigenvalues --- 0.03187 0.03387 0.03629 0.03845 0.04334 Eigenvalues --- 0.04532 0.04771 0.05089 0.05424 0.06236 Eigenvalues --- 0.06629 0.07059 0.07366 0.07552 0.07991 Eigenvalues --- 0.08084 0.08539 0.09428 0.09893 0.10408 Eigenvalues --- 0.11613 0.12029 0.13038 0.14243 0.15191 Eigenvalues --- 0.15524 0.17333 0.18448 0.19356 0.23242 Eigenvalues --- 0.24181 0.24867 0.25790 0.28197 0.30459 Eigenvalues --- 0.32592 0.35405 0.35602 0.35718 0.36419 Eigenvalues --- 0.36421 0.36870 0.36962 0.36968 0.36974 Eigenvalues --- 0.38172 0.39813 0.41524 0.43640 0.44274 Eigenvalues --- 0.44623 1.11229 1.112601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D64 D4 R20 1 0.42421 0.42222 -0.18162 -0.18051 0.17783 D75 D51 D16 D3 D52 1 0.16481 0.16272 0.15673 -0.14144 0.14045 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05258 -0.06815 0.00563 -0.01357 2 R2 -0.15901 0.42222 0.00269 0.00125 3 R3 0.02405 -0.01490 0.00032 0.01131 4 R4 0.00173 0.00178 0.00141 0.01571 5 R5 -0.04064 0.07955 0.00063 0.01850 6 R6 -0.00047 0.00131 0.00042 0.02021 7 R7 0.04782 -0.05882 0.00063 0.02201 8 R8 -0.00047 0.00053 0.00119 0.02351 9 R9 -0.20905 0.42421 -0.00009 0.02807 10 R10 0.00132 -0.00737 0.00015 0.02982 11 R11 0.00187 0.00061 -0.00168 0.03187 12 R12 0.00104 0.00026 0.00051 0.03387 13 R13 0.05687 -0.06979 0.00156 0.03629 14 R14 0.00460 -0.00003 -0.00075 0.03845 15 R15 -0.00868 -0.00575 -0.00542 0.04334 16 R16 0.00059 -0.00042 -0.00246 0.04532 17 R17 -0.00092 -0.00046 -0.00068 0.04771 18 R18 -0.00857 -0.01757 -0.00466 0.05089 19 R19 0.00063 0.00097 0.00259 0.05424 20 R20 0.32187 0.17783 0.00311 0.06236 21 R21 0.00450 0.00259 0.00504 0.06629 22 R22 0.01091 0.01038 0.00187 0.07059 23 R23 0.01123 -0.00110 -0.00107 0.07366 24 R24 -0.00061 -0.00500 0.00079 0.07552 25 R25 0.00016 0.00090 -0.00040 0.07991 26 R26 -0.00175 0.00066 -0.00150 0.08084 27 A1 0.03850 -0.06552 -0.00080 0.08539 28 A2 -0.03086 0.01911 -0.00286 0.09428 29 A3 -0.00766 0.00008 -0.00018 0.09893 30 A4 0.09607 -0.04466 -0.00025 0.10408 31 A5 -0.00571 -0.03497 0.00075 0.11613 32 A6 -0.00647 0.03080 -0.00657 0.12029 33 A7 -0.00843 0.01688 0.00236 0.13038 34 A8 0.00013 -0.01337 -0.00056 0.14243 35 A9 0.01357 -0.01405 0.00084 0.15191 36 A10 -0.01593 0.02015 0.00053 0.15524 37 A11 0.01745 -0.02362 0.00034 0.17333 38 A12 0.00067 -0.00914 0.00132 0.18448 39 A13 0.05107 -0.04636 0.00367 0.19356 40 A14 -0.02662 0.00774 0.00051 0.23242 41 A15 -0.00905 0.01753 0.00015 0.24181 42 A16 0.04337 -0.03037 0.00030 0.24867 43 A17 0.02071 -0.06136 0.00053 0.25790 44 A18 -0.00763 0.02690 -0.00045 0.28197 45 A19 0.00498 -0.04842 0.00009 0.30459 46 A20 0.02700 -0.01619 -0.00471 0.32592 47 A21 0.09288 -0.07037 -0.00003 0.35405 48 A22 -0.00493 0.01359 -0.00007 0.35602 49 A23 -0.01561 0.01460 -0.00005 0.35718 50 A24 -0.03677 0.03068 -0.00012 0.36419 51 A25 0.00247 -0.01072 0.00016 0.36421 52 A26 -0.00198 0.00170 0.00015 0.36870 53 A27 -0.00011 0.01096 -0.00043 0.36962 54 A28 0.00705 -0.01124 0.00021 0.36968 55 A29 0.01023 0.00012 -0.00024 0.36974 56 A30 -0.01549 -0.01288 -0.00203 0.38172 57 A31 0.05588 -0.06777 -0.00127 0.39813 58 A32 0.00521 0.01036 0.00068 0.41524 59 A33 0.02033 -0.00256 -0.00506 0.43640 60 A34 -0.06368 0.00230 -0.00228 0.44274 61 A35 -0.02304 -0.01658 0.00804 0.44623 62 A36 0.03883 -0.03900 -0.00008 1.11229 63 A37 0.11978 -0.06062 -0.00037 1.11260 64 A38 -0.01453 0.00202 0.000001000.00000 65 A39 -0.03642 0.03886 0.000001000.00000 66 A40 -0.02120 0.01839 0.000001000.00000 67 A41 -0.01153 0.01223 0.000001000.00000 68 A42 -0.01265 -0.00280 0.000001000.00000 69 A43 0.00991 -0.02294 0.000001000.00000 70 A44 0.03878 0.04630 0.000001000.00000 71 A45 -0.00923 -0.00935 0.000001000.00000 72 A46 -0.01608 -0.02769 0.000001000.00000 73 A47 0.00574 0.01140 0.000001000.00000 74 A48 -0.00441 0.01777 0.000001000.00000 75 A49 -0.00210 -0.03380 0.000001000.00000 76 A50 0.00200 0.02990 0.000001000.00000 77 A51 -0.00256 -0.02265 0.000001000.00000 78 A52 0.00092 -0.00944 0.000001000.00000 79 A53 -0.09999 0.03748 0.000001000.00000 80 D1 -0.00284 -0.05044 0.000001000.00000 81 D2 0.01792 -0.08951 0.000001000.00000 82 D3 0.13021 -0.14144 0.000001000.00000 83 D4 0.15097 -0.18051 0.000001000.00000 84 D5 -0.01746 0.02741 0.000001000.00000 85 D6 0.00331 -0.01167 0.000001000.00000 86 D7 -0.02232 0.06772 0.000001000.00000 87 D8 -0.02972 0.05503 0.000001000.00000 88 D9 -0.02626 0.05770 0.000001000.00000 89 D10 -0.01058 0.06691 0.000001000.00000 90 D11 -0.01798 0.05423 0.000001000.00000 91 D12 -0.01451 0.05689 0.000001000.00000 92 D13 -0.02448 0.05380 0.000001000.00000 93 D14 -0.03187 0.04111 0.000001000.00000 94 D15 -0.02841 0.04378 0.000001000.00000 95 D16 -0.19281 0.15673 0.000001000.00000 96 D17 -0.22549 0.08890 0.000001000.00000 97 D18 -0.20480 0.13800 0.000001000.00000 98 D19 -0.09311 0.05462 0.000001000.00000 99 D20 -0.12580 -0.01321 0.000001000.00000 100 D21 -0.10510 0.03588 0.000001000.00000 101 D22 -0.04944 -0.00128 0.000001000.00000 102 D23 -0.08213 -0.06912 0.000001000.00000 103 D24 -0.06143 -0.02002 0.000001000.00000 104 D25 0.03900 0.01230 0.000001000.00000 105 D26 0.04832 -0.04217 0.000001000.00000 106 D27 0.02070 0.05129 0.000001000.00000 107 D28 0.03002 -0.00318 0.000001000.00000 108 D29 -0.04851 0.02150 0.000001000.00000 109 D30 -0.12062 0.07940 0.000001000.00000 110 D31 0.00570 -0.07636 0.000001000.00000 111 D32 -0.06051 0.07897 0.000001000.00000 112 D33 -0.13261 0.13687 0.000001000.00000 113 D34 -0.00629 -0.01889 0.000001000.00000 114 D35 -0.01618 0.07350 0.000001000.00000 115 D36 -0.00973 0.06206 0.000001000.00000 116 D37 -0.01713 0.07107 0.000001000.00000 117 D38 -0.02527 0.06618 0.000001000.00000 118 D39 -0.01883 0.05474 0.000001000.00000 119 D40 -0.02622 0.06375 0.000001000.00000 120 D41 -0.01716 0.06983 0.000001000.00000 121 D42 -0.01071 0.05839 0.000001000.00000 122 D43 -0.01811 0.06740 0.000001000.00000 123 D44 0.04417 -0.05059 0.000001000.00000 124 D45 0.04792 0.01261 0.000001000.00000 125 D46 0.04553 -0.00966 0.000001000.00000 126 D47 -0.03121 0.01727 0.000001000.00000 127 D48 -0.02746 0.08047 0.000001000.00000 128 D49 -0.02985 0.05820 0.000001000.00000 129 D50 -0.07937 0.09952 0.000001000.00000 130 D51 -0.07562 0.16272 0.000001000.00000 131 D52 -0.07801 0.14045 0.000001000.00000 132 D53 0.03365 0.01732 0.000001000.00000 133 D54 0.02910 -0.00614 0.000001000.00000 134 D55 0.00324 0.05158 0.000001000.00000 135 D56 -0.00131 0.02812 0.000001000.00000 136 D57 0.14152 -0.08890 0.000001000.00000 137 D58 0.13697 -0.11237 0.000001000.00000 138 D59 0.01283 -0.04976 0.000001000.00000 139 D60 -0.01659 -0.00135 0.000001000.00000 140 D61 0.13504 -0.12520 0.000001000.00000 141 D62 0.02844 -0.10618 0.000001000.00000 142 D63 -0.00098 -0.05777 0.000001000.00000 143 D64 0.15065 -0.18162 0.000001000.00000 144 D65 -0.11840 0.04509 0.000001000.00000 145 D66 -0.14782 0.09350 0.000001000.00000 146 D67 0.00380 -0.03035 0.000001000.00000 147 D68 -0.00382 -0.02486 0.000001000.00000 148 D69 0.00004 -0.00465 0.000001000.00000 149 D70 0.00051 -0.00880 0.000001000.00000 150 D71 0.00169 0.05149 0.000001000.00000 151 D72 -0.04090 0.02236 0.000001000.00000 152 D73 0.01186 0.07519 0.000001000.00000 153 D74 -0.00122 0.04373 0.000001000.00000 154 D75 -0.14569 0.16481 0.000001000.00000 155 D76 0.00995 0.00721 0.000001000.00000 156 D77 -0.00313 -0.02424 0.000001000.00000 157 D78 -0.14761 0.09684 0.000001000.00000 158 D79 0.06352 -0.02936 0.000001000.00000 159 D80 -0.08096 0.09172 0.000001000.00000 160 D81 -0.21376 0.06904 0.000001000.00000 161 D82 -0.20096 0.05193 0.000001000.00000 162 D83 -0.19560 0.04076 0.000001000.00000 163 D84 0.10459 -0.06913 0.000001000.00000 164 D85 0.10437 -0.12543 0.000001000.00000 165 D86 0.10368 -0.11715 0.000001000.00000 166 D87 0.10847 -0.02914 0.000001000.00000 167 D88 0.10825 -0.08544 0.000001000.00000 168 D89 0.10757 -0.07716 0.000001000.00000 169 D90 0.10520 -0.04230 0.000001000.00000 170 D91 0.10498 -0.09861 0.000001000.00000 171 D92 0.10429 -0.09033 0.000001000.00000 172 D93 0.13404 0.04127 0.000001000.00000 173 D94 0.12941 -0.00738 0.000001000.00000 174 D95 0.12965 -0.00419 0.000001000.00000 RFO step: Lambda0=2.030654280D-03 Lambda=-4.36980221D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04250297 RMS(Int)= 0.00162351 Iteration 2 RMS(Cart)= 0.00177892 RMS(Int)= 0.00051298 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00051298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58601 -0.00378 0.00000 0.01729 0.01722 2.60323 R2 4.31144 0.00666 0.00000 -0.08514 -0.08482 4.22662 R3 2.87061 0.00045 0.00000 0.00845 0.00830 2.87891 R4 2.03058 -0.00003 0.00000 -0.00090 -0.00090 2.02968 R5 2.65318 0.00721 0.00000 -0.01816 -0.01825 2.63493 R6 2.02808 0.00010 0.00000 -0.00004 -0.00004 2.02804 R7 2.57498 -0.00487 0.00000 0.01146 0.01150 2.58648 R8 2.02813 0.00020 0.00000 0.00038 0.00038 2.02850 R9 4.51616 0.00402 0.00000 -0.12399 -0.12456 4.39160 R10 2.86360 0.00142 0.00000 0.00454 0.00502 2.86862 R11 2.02616 0.00022 0.00000 0.00031 0.00031 2.02647 R12 2.79937 0.00065 0.00000 -0.00004 -0.00032 2.79904 R13 2.58480 -0.00426 0.00000 0.01724 0.01747 2.60227 R14 2.00743 0.00006 0.00000 -0.00031 -0.00031 2.00713 R15 2.65738 -0.00149 0.00000 0.00004 -0.00070 2.65667 R16 2.25087 -0.00037 0.00000 0.00016 0.00016 2.25102 R17 2.63408 0.00043 0.00000 0.00239 0.00219 2.63628 R18 2.80327 0.00061 0.00000 0.00411 0.00402 2.80729 R19 2.25048 -0.00008 0.00000 -0.00058 -0.00058 2.24991 R20 4.58928 -0.00019 0.00000 0.04345 0.04367 4.63295 R21 2.01025 -0.00024 0.00000 -0.00217 -0.00217 2.00808 R22 2.92839 0.00122 0.00000 0.00729 0.00772 2.93611 R23 2.03514 -0.00080 0.00000 0.00231 0.00287 2.03800 R24 2.04945 -0.00011 0.00000 0.00284 0.00284 2.05229 R25 2.04148 -0.00004 0.00000 -0.00044 -0.00044 2.04104 R26 2.05121 -0.00005 0.00000 -0.00085 -0.00085 2.05036 A1 1.59355 -0.00005 0.00000 0.01407 0.01445 1.60801 A2 2.11856 -0.00017 0.00000 -0.00673 -0.00765 2.11091 A3 2.08296 0.00045 0.00000 0.00406 0.00384 2.08680 A4 1.72671 -0.00224 0.00000 0.02311 0.02266 1.74937 A5 1.69807 0.00116 0.00000 0.00553 0.00589 1.70397 A6 2.02887 0.00012 0.00000 -0.01197 -0.01192 2.01695 A7 2.07836 0.00029 0.00000 -0.00239 -0.00292 2.07544 A8 2.07896 0.00058 0.00000 0.00986 0.00986 2.08883 A9 2.08112 -0.00056 0.00000 0.00173 0.00185 2.08297 A10 2.07023 0.00009 0.00000 -0.00373 -0.00411 2.06612 A11 2.07783 -0.00010 0.00000 0.00483 0.00496 2.08279 A12 2.10488 0.00019 0.00000 0.00235 0.00251 2.10739 A13 1.61201 0.00024 0.00000 0.03209 0.03259 1.64460 A14 2.04212 0.00060 0.00000 0.01788 0.01777 2.05989 A15 2.10873 -0.00019 0.00000 -0.01187 -0.01265 2.09608 A16 1.75548 -0.00158 0.00000 -0.02584 -0.02676 1.72872 A17 1.67889 0.00064 0.00000 0.02269 0.02268 1.70158 A18 2.06900 -0.00016 0.00000 -0.01706 -0.01646 2.05254 A19 1.77960 -0.00045 0.00000 0.00576 0.00540 1.78500 A20 1.86956 0.00052 0.00000 0.00571 0.00558 1.87513 A21 1.46315 -0.00086 0.00000 0.01428 0.01462 1.47777 A22 1.88294 0.00069 0.00000 -0.00534 -0.00517 1.87778 A23 2.08358 0.00039 0.00000 0.00437 0.00383 2.08741 A24 2.23569 -0.00075 0.00000 -0.01009 -0.01007 2.22563 A25 1.86375 -0.00062 0.00000 0.00268 0.00163 1.86538 A26 2.29254 0.00023 0.00000 0.00300 0.00175 2.29430 A27 2.12275 0.00079 0.00000 0.00198 0.00073 2.12348 A28 1.91157 0.00071 0.00000 0.01136 0.01179 1.92336 A29 1.86098 -0.00106 0.00000 -0.00393 -0.00513 1.85584 A30 2.13742 0.00091 0.00000 0.00802 0.00651 2.14393 A31 1.07621 0.00242 0.00000 0.03982 0.04036 1.11656 A32 2.28405 0.00025 0.00000 -0.00094 -0.00161 2.28244 A33 1.54047 -0.00047 0.00000 0.02147 0.02096 1.56143 A34 1.95418 0.00035 0.00000 0.01278 0.01280 1.96698 A35 1.82661 0.00077 0.00000 -0.00013 -0.00038 1.82622 A36 1.64612 -0.00017 0.00000 -0.00693 -0.00698 1.63914 A37 1.68349 -0.00166 0.00000 0.01400 0.01427 1.69776 A38 1.88471 0.00085 0.00000 0.00630 0.00598 1.89069 A39 2.20298 -0.00004 0.00000 -0.00650 -0.00645 2.19653 A40 2.07978 -0.00019 0.00000 -0.00425 -0.00400 2.07578 A41 1.94420 0.00069 0.00000 0.00533 0.00321 1.94741 A42 1.94848 0.00050 0.00000 0.00704 0.00693 1.95541 A43 1.89200 -0.00143 0.00000 -0.00558 -0.00494 1.88706 A44 1.93624 -0.00090 0.00000 -0.02371 -0.02177 1.91447 A45 1.89306 0.00047 0.00000 0.00294 0.00340 1.89647 A46 1.84585 0.00064 0.00000 0.01476 0.01400 1.85985 A47 1.95002 0.00019 0.00000 0.00584 0.00379 1.95381 A48 1.95733 0.00019 0.00000 -0.01214 -0.01178 1.94555 A49 1.83467 0.00006 0.00000 0.01838 0.01884 1.85352 A50 1.94854 -0.00012 0.00000 -0.02072 -0.01990 1.92865 A51 1.88621 -0.00040 0.00000 0.01169 0.01165 1.89787 A52 1.88069 0.00005 0.00000 0.00033 0.00020 1.88089 A53 1.99603 0.00129 0.00000 -0.05011 -0.05027 1.94576 D1 -1.20321 0.00120 0.00000 0.00751 0.00748 -1.19573 D2 1.61932 0.00215 0.00000 0.03967 0.03999 1.65931 D3 0.56469 -0.00150 0.00000 0.04262 0.04201 0.60670 D4 -2.89597 -0.00055 0.00000 0.07479 0.07452 -2.82145 D5 -2.93313 -0.00017 0.00000 -0.00739 -0.00817 -2.94129 D6 -0.11060 0.00078 0.00000 0.02477 0.02435 -0.08625 D7 1.28171 -0.00087 0.00000 -0.00574 -0.00575 1.27595 D8 -3.08396 0.00010 0.00000 -0.00129 -0.00167 -3.08563 D9 -0.98918 -0.00038 0.00000 -0.00468 -0.00483 -0.99401 D10 -0.84874 -0.00040 0.00000 -0.00458 -0.00426 -0.85300 D11 1.06878 0.00057 0.00000 -0.00012 -0.00018 1.06860 D12 -3.11962 0.00009 0.00000 -0.00352 -0.00334 -3.12296 D13 -2.91043 -0.00030 0.00000 0.00118 0.00123 -2.90920 D14 -0.99291 0.00067 0.00000 0.00563 0.00531 -0.98761 D15 1.10188 0.00019 0.00000 0.00224 0.00215 1.10402 D16 -0.25048 0.00087 0.00000 -0.10742 -0.10735 -0.35783 D17 -2.42577 0.00115 0.00000 -0.08561 -0.08640 -2.51217 D18 1.83109 0.00096 0.00000 -0.10414 -0.10439 1.72670 D19 1.44350 -0.00065 0.00000 -0.07753 -0.07764 1.36586 D20 -0.73179 -0.00037 0.00000 -0.05573 -0.05669 -0.78848 D21 -2.75812 -0.00056 0.00000 -0.07426 -0.07468 -2.83279 D22 -3.04629 -0.00049 0.00000 -0.06194 -0.06209 -3.10839 D23 1.06160 -0.00021 0.00000 -0.04013 -0.04115 1.02046 D24 -0.96473 -0.00040 0.00000 -0.05867 -0.05913 -1.02386 D25 -0.12323 0.00016 0.00000 0.02154 0.02152 -0.10171 D26 2.75837 0.00095 0.00000 0.03641 0.03645 2.79482 D27 -2.94535 -0.00101 0.00000 -0.01216 -0.01237 -2.95772 D28 -0.06375 -0.00022 0.00000 0.00271 0.00256 -0.06119 D29 1.20361 -0.00031 0.00000 -0.02570 -0.02567 1.17794 D30 -0.59649 0.00126 0.00000 -0.01639 -0.01612 -0.61261 D31 2.92531 0.00057 0.00000 0.01888 0.01865 2.94397 D32 -1.67383 -0.00106 0.00000 -0.04117 -0.04118 -1.71501 D33 2.80926 0.00050 0.00000 -0.03185 -0.03163 2.77762 D34 0.04787 -0.00019 0.00000 0.00342 0.00314 0.05102 D35 -2.74423 -0.00089 0.00000 0.00876 0.00867 -2.73556 D36 -0.76875 -0.00013 0.00000 0.00736 0.00731 -0.76145 D37 1.46577 -0.00113 0.00000 0.00172 0.00196 1.46772 D38 -0.68413 -0.00044 0.00000 0.03085 0.03009 -0.65403 D39 1.29135 0.00031 0.00000 0.02946 0.02873 1.32008 D40 -2.75731 -0.00068 0.00000 0.02382 0.02338 -2.73393 D41 1.42097 -0.00080 0.00000 0.01330 0.01265 1.43362 D42 -2.88673 -0.00005 0.00000 0.01190 0.01128 -2.87545 D43 -0.65221 -0.00104 0.00000 0.00626 0.00593 -0.64628 D44 0.85172 -0.00176 0.00000 -0.05631 -0.05685 0.79487 D45 3.05464 -0.00161 0.00000 -0.08902 -0.08943 2.96521 D46 -1.18985 -0.00141 0.00000 -0.08391 -0.08415 -1.27400 D47 -0.86180 -0.00134 0.00000 -0.08398 -0.08428 -0.94608 D48 1.34111 -0.00119 0.00000 -0.11670 -0.11686 1.22426 D49 -2.90338 -0.00099 0.00000 -0.11159 -0.11157 -3.01495 D50 -2.66114 -0.00110 0.00000 -0.08981 -0.09015 -2.75129 D51 -0.45823 -0.00095 0.00000 -0.12253 -0.12272 -0.58095 D52 1.58047 -0.00076 0.00000 -0.11742 -0.11744 1.46303 D53 1.97437 0.00247 0.00000 0.03387 0.03351 2.00788 D54 -1.06822 -0.00238 0.00000 -0.05761 -0.05785 -1.12607 D55 0.00888 0.00184 0.00000 0.02694 0.02684 0.03572 D56 -3.03371 -0.00301 0.00000 -0.06454 -0.06451 -3.09822 D57 -2.74475 0.00129 0.00000 0.05467 0.05449 -2.69026 D58 0.49584 -0.00356 0.00000 -0.03681 -0.03686 0.45898 D59 -0.28583 0.00036 0.00000 -0.00388 -0.00376 -0.28958 D60 -2.02410 -0.00001 0.00000 0.00178 0.00215 -2.02194 D61 1.62727 -0.00124 0.00000 0.01142 0.01168 1.63895 D62 1.61841 0.00038 0.00000 0.00290 0.00261 1.62102 D63 -0.11986 0.00000 0.00000 0.00855 0.00852 -0.11134 D64 -2.75168 -0.00122 0.00000 0.01820 0.01805 -2.73363 D65 -1.95538 0.00137 0.00000 -0.02362 -0.02370 -1.97908 D66 2.58953 0.00099 0.00000 -0.01796 -0.01779 2.57174 D67 -0.04229 -0.00023 0.00000 -0.00832 -0.00826 -0.05055 D68 0.11400 -0.00306 0.00000 -0.05377 -0.05387 0.06013 D69 -3.11483 0.00119 0.00000 0.02692 0.02663 -3.08820 D70 -0.18490 0.00324 0.00000 0.05933 0.05916 -0.12574 D71 2.99368 0.00078 0.00000 -0.02025 -0.02053 2.97315 D72 -1.55741 0.00216 0.00000 0.01453 0.01543 -1.54198 D73 -1.67629 -0.00292 0.00000 -0.04069 -0.04011 -1.71640 D74 0.19008 -0.00201 0.00000 -0.04223 -0.04201 0.14807 D75 2.86399 -0.00086 0.00000 -0.05215 -0.05189 2.81209 D76 1.42403 -0.00016 0.00000 0.04835 0.04855 1.47258 D77 -2.99279 0.00075 0.00000 0.04682 0.04665 -2.94614 D78 -0.31888 0.00190 0.00000 0.03690 0.03676 -0.28212 D79 1.23187 0.00062 0.00000 0.00879 0.00901 1.24088 D80 -2.37740 0.00176 0.00000 -0.00113 -0.00088 -2.37827 D81 2.40833 -0.00097 0.00000 -0.08101 -0.07969 2.32864 D82 0.48892 0.00054 0.00000 -0.05481 -0.05419 0.43473 D83 -1.84835 0.00039 0.00000 -0.06956 -0.06876 -1.91711 D84 -0.40915 0.00064 0.00000 0.11203 0.11198 -0.29716 D85 -2.61686 0.00032 0.00000 0.13999 0.13997 -2.47689 D86 1.60103 0.00058 0.00000 0.14437 0.14417 1.74520 D87 1.77300 0.00113 0.00000 0.10747 0.10723 1.88023 D88 -0.43471 0.00082 0.00000 0.13543 0.13522 -0.29950 D89 -2.50001 0.00107 0.00000 0.13981 0.13942 -2.36059 D90 -2.49008 0.00168 0.00000 0.11383 0.11397 -2.37611 D91 1.58539 0.00137 0.00000 0.14178 0.14195 1.72734 D92 -0.47990 0.00162 0.00000 0.14617 0.14615 -0.33375 D93 0.31664 0.00120 0.00000 0.04555 0.04451 0.36116 D94 -1.86309 0.00060 0.00000 0.05115 0.05149 -1.81160 D95 2.37093 0.00013 0.00000 0.05137 0.05080 2.42172 Item Value Threshold Converged? Maximum Force 0.007213 0.000450 NO RMS Force 0.001432 0.000300 NO Maximum Displacement 0.307654 0.001800 NO RMS Displacement 0.042725 0.001200 NO Predicted change in Energy=-1.644243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434823 0.692657 -0.681245 2 6 0 0.023327 0.143917 0.513432 3 6 0 -0.049829 -1.243772 0.628209 4 6 0 0.174156 -2.001700 -0.489258 5 6 0 2.421819 -1.429848 -0.636481 6 6 0 2.714185 -1.668189 -2.068834 7 8 0 3.024426 -0.419514 -2.635384 8 6 0 3.024609 0.569300 -1.651294 9 6 0 2.518387 -0.074646 -0.411964 10 6 0 0.074973 0.038276 -2.009105 11 6 0 -0.298362 -1.458745 -1.825773 12 1 0 0.673252 1.738799 -0.729681 13 1 0 0.020606 0.746007 1.401812 14 1 0 -0.050571 -1.691456 1.603836 15 1 0 0.305151 -3.062461 -0.402178 16 1 0 2.565235 -2.213702 0.065741 17 8 0 2.710836 -2.666360 -2.718892 18 8 0 3.419545 1.675242 -1.847371 19 1 0 2.712491 0.388813 0.524365 20 1 0 0.869132 0.128709 -2.733137 21 1 0 -0.781936 0.561979 -2.422494 22 1 0 0.081696 -2.046867 -2.648101 23 1 0 -1.379454 -1.550792 -1.824737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377570 0.000000 3 C 2.387324 1.394347 0.000000 4 C 2.713737 2.373143 1.368707 0.000000 5 C 2.907780 3.090598 2.782644 2.323936 0.000000 6 C 3.562933 4.146389 3.885092 3.009657 1.481189 7 O 3.429523 4.386239 4.558671 3.902974 2.319380 8 C 2.768249 3.724873 4.235036 4.010667 2.321593 9 C 2.236629 2.670104 3.007415 3.035611 1.377063 10 C 1.523456 2.525277 2.935073 2.545835 3.089850 11 C 2.544805 2.853749 2.475886 1.518007 2.968945 12 H 1.074061 2.124002 3.355956 3.781301 3.620289 13 H 2.124511 1.073191 2.136035 3.339105 3.828160 14 H 3.337844 2.136126 1.073438 2.127863 3.346666 15 H 3.767705 3.346435 2.120222 1.072360 2.683395 16 H 3.680158 3.495724 2.845293 2.463783 1.062126 17 O 4.540401 5.056509 4.565973 3.442061 2.439043 18 O 3.351700 4.410515 5.165820 5.088902 3.478979 19 H 2.594916 2.700315 3.210378 3.631134 2.177057 20 H 2.171847 3.354970 3.745242 3.171218 3.039063 21 H 2.128268 3.072928 3.619877 3.350218 4.173879 22 H 3.390901 3.846847 3.375865 2.161293 3.146984 23 H 3.103584 3.210430 2.806975 2.097743 3.984502 6 7 8 9 10 6 C 0.000000 7 O 1.405852 0.000000 8 C 2.297186 1.395058 0.000000 9 C 2.307149 2.306210 1.485553 0.000000 10 C 3.143411 3.049765 3.018338 2.921281 0.000000 11 C 3.029585 3.574407 3.896863 3.442188 1.553725 12 H 4.191218 3.717262 2.783159 2.606540 2.210575 13 H 5.012893 5.165300 4.286807 3.194083 3.483991 14 H 4.597056 5.389288 5.016335 3.643771 4.007628 15 H 3.244253 4.400776 4.705893 3.718272 3.499967 16 H 2.208207 3.275064 3.302171 2.192249 3.946872 17 O 1.191189 2.270161 3.421654 3.475045 3.842737 18 O 3.424195 2.272683 1.190600 2.436101 3.727194 19 H 3.309976 3.276386 2.205331 1.062630 3.673942 20 H 2.659768 2.226072 2.451649 2.854687 1.078465 21 H 4.161921 3.936628 3.883888 3.916588 1.086024 22 H 2.721938 3.362752 4.061858 3.850640 2.180867 23 H 4.102590 4.618560 4.890873 4.400920 2.162056 11 12 13 14 15 11 C 0.000000 12 H 3.517063 0.000000 13 H 3.921731 2.440255 0.000000 14 H 3.446415 4.211398 2.446857 0.000000 15 H 2.227724 4.826474 4.223716 2.455665 0.000000 16 H 3.513968 4.453601 4.125542 3.079110 2.459130 17 O 3.363223 5.245392 5.988472 5.221282 3.363239 18 O 4.862630 2.965703 4.793063 5.940302 5.850971 19 H 4.242859 2.748380 2.853725 3.623160 4.308719 20 H 2.169414 2.577710 4.266011 4.792514 3.991868 21 H 2.161769 2.523508 3.911938 4.671638 4.289522 22 H 1.080072 4.285037 4.919926 4.268815 2.474981 23 H 1.085005 4.029163 4.200723 3.679787 2.673334 16 17 18 19 20 16 H 0.000000 17 O 2.824939 0.000000 18 O 4.417435 4.484566 0.000000 19 H 2.646716 4.455648 2.789257 0.000000 20 H 4.024596 3.347311 3.111423 3.751925 0.000000 21 H 5.009917 4.765447 4.384355 4.574384 1.735006 22 H 3.682491 2.702066 5.063250 4.787291 2.315258 23 H 4.424243 4.332953 5.782577 5.101408 2.949924 21 22 23 21 H 0.000000 22 H 2.757324 0.000000 23 H 2.275552 1.748994 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959891 1.425085 0.509167 2 6 0 2.001508 1.330888 -0.387415 3 6 0 2.388185 0.070572 -0.841606 4 6 0 1.796341 -1.031173 -0.285515 5 6 0 -0.296442 -0.574855 -1.187022 6 6 0 -1.201245 -1.299696 -0.265145 7 8 0 -1.984074 -0.329705 0.385022 8 6 0 -1.692761 0.939320 -0.115873 9 6 0 -0.530347 0.772580 -1.025740 10 6 0 0.740995 0.354792 1.570994 11 6 0 1.437515 -0.980384 1.188598 12 1 0 0.531315 2.386096 0.724543 13 1 0 2.323101 2.204099 -0.922037 14 1 0 2.953791 -0.010222 -1.750358 15 1 0 1.932757 -1.997185 -0.730674 16 1 0 0.077561 -1.067678 -2.050363 17 8 0 -1.324250 -2.461404 -0.032261 18 8 0 -2.338297 1.903109 0.152314 19 1 0 -0.325705 1.529951 -1.742464 20 1 0 -0.306418 0.177894 1.757324 21 1 0 1.165243 0.713154 2.504288 22 1 0 0.824955 -1.822371 1.475623 23 1 0 2.374522 -1.052517 1.730863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195090 0.8728950 0.6729405 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.2065497866 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000114 0.005751 0.007681 Ang= -1.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.600082992 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004837877 0.004962847 0.003752599 2 6 0.002912929 0.005473472 -0.003606445 3 6 0.001127634 -0.004929342 -0.002467415 4 6 -0.001873843 0.000400975 0.002712611 5 6 0.000835140 0.005056578 -0.001831620 6 6 0.000138259 0.001579590 -0.000109434 7 8 -0.000161724 -0.000303542 -0.000300840 8 6 0.006197424 -0.005644834 0.002683151 9 6 0.000459156 -0.007465596 -0.004898516 10 6 0.002397022 -0.003151505 0.000403264 11 6 0.001837924 -0.000663908 -0.000618921 12 1 -0.000486437 0.000576385 0.000639126 13 1 -0.000164564 0.000582497 -0.000434213 14 1 -0.000818276 -0.000260847 -0.000386274 15 1 -0.001568377 -0.000812087 -0.000767045 16 1 -0.000148406 0.000366698 0.001245401 17 8 0.000014390 -0.000019898 0.000154655 18 8 -0.003858944 0.001140717 -0.001828357 19 1 -0.002327510 0.001663432 0.000847133 20 1 -0.001649163 0.003161080 0.001686487 21 1 0.001128045 0.000551092 0.002897245 22 1 0.000602728 -0.000886701 0.000833686 23 1 0.000244471 -0.001377103 -0.000606278 ------------------------------------------------------------------- Cartesian Forces: Max 0.007465596 RMS 0.002502342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005140133 RMS 0.001042308 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 --- -0.01270 0.00125 0.01136 0.01574 0.01863 Eigenvalues --- 0.02019 0.02249 0.02326 0.02846 0.03007 Eigenvalues --- 0.03339 0.03446 0.03651 0.03869 0.04363 Eigenvalues --- 0.04573 0.04793 0.05081 0.05381 0.06257 Eigenvalues --- 0.06558 0.06987 0.07281 0.07436 0.08040 Eigenvalues --- 0.08147 0.08597 0.09348 0.09939 0.10397 Eigenvalues --- 0.11519 0.11806 0.12975 0.14170 0.15290 Eigenvalues --- 0.15586 0.17388 0.18607 0.19501 0.23295 Eigenvalues --- 0.24179 0.25014 0.25831 0.28261 0.30467 Eigenvalues --- 0.32512 0.35405 0.35602 0.35721 0.36419 Eigenvalues --- 0.36421 0.36870 0.36963 0.36968 0.36974 Eigenvalues --- 0.38106 0.39894 0.41641 0.43629 0.44356 Eigenvalues --- 0.44643 1.11230 1.112601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 R20 D64 D4 1 0.41935 0.41411 0.19640 -0.17801 -0.17433 D51 D75 D52 D16 D33 1 0.16275 0.15030 0.14828 0.14645 0.14450 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05554 -0.06050 0.00109 -0.01270 2 R2 -0.18732 0.41411 0.00250 0.00125 3 R3 0.02397 -0.01222 0.00027 0.01136 4 R4 0.00199 0.00096 0.00153 0.01574 5 R5 -0.04080 0.07204 -0.00057 0.01863 6 R6 -0.00056 0.00143 0.00021 0.02019 7 R7 0.05366 -0.05604 -0.00103 0.02249 8 R8 -0.00059 0.00105 0.00063 0.02326 9 R9 -0.24032 0.41935 -0.00026 0.02846 10 R10 0.00414 -0.00286 0.00006 0.03007 11 R11 0.00221 -0.00051 0.00280 0.03339 12 R12 0.00286 0.00040 -0.00069 0.03446 13 R13 0.06082 -0.06283 0.00168 0.03651 14 R14 0.00549 -0.00089 -0.00029 0.03869 15 R15 -0.01014 -0.00320 0.00046 0.04363 16 R16 0.00037 -0.00033 0.00011 0.04573 17 R17 -0.00151 0.00094 0.00076 0.04793 18 R18 -0.00544 -0.01486 -0.00007 0.05081 19 R19 0.00047 0.00092 -0.00093 0.05381 20 R20 0.28638 0.19640 -0.00003 0.06257 21 R21 0.00543 0.00086 0.00245 0.06558 22 R22 0.00977 0.00675 0.00171 0.06987 23 R23 0.01121 0.00230 0.00027 0.07281 24 R24 -0.00098 -0.00124 -0.00032 0.07436 25 R25 0.00041 0.00082 0.00021 0.08040 26 R26 -0.00178 0.00087 0.00141 0.08147 27 A1 0.04333 -0.06807 0.00114 0.08597 28 A2 -0.03744 0.02746 -0.00102 0.09348 29 A3 -0.00878 0.00380 0.00051 0.09939 30 A4 0.08845 -0.03197 0.00066 0.10397 31 A5 0.00408 -0.04351 -0.00197 0.11519 32 A6 -0.00742 0.02498 0.00514 0.11806 33 A7 -0.01095 0.01654 0.00091 0.12975 34 A8 0.00149 -0.01069 -0.00068 0.14170 35 A9 0.01655 -0.01738 -0.00055 0.15290 36 A10 -0.01556 0.01665 -0.00075 0.15586 37 A11 0.01861 -0.02361 0.00102 0.17388 38 A12 0.00106 -0.00575 -0.00300 0.18607 39 A13 0.05266 -0.04789 0.00045 0.19501 40 A14 -0.02983 0.00979 -0.00169 0.23295 41 A15 -0.01193 0.01678 -0.00091 0.24179 42 A16 0.04369 -0.02720 0.00016 0.25014 43 A17 0.02561 -0.06962 -0.00038 0.25831 44 A18 -0.00808 0.03249 -0.00314 0.28261 45 A19 0.01043 -0.04901 -0.00125 0.30467 46 A20 0.02636 -0.01773 -0.00292 0.32512 47 A21 0.09636 -0.07119 -0.00011 0.35405 48 A22 -0.00598 0.01307 0.00001 0.35602 49 A23 -0.01839 0.01389 -0.00168 0.35721 50 A24 -0.04033 0.03714 0.00011 0.36419 51 A25 0.00282 -0.01267 0.00065 0.36421 52 A26 -0.00300 0.00190 -0.00002 0.36870 53 A27 0.00019 0.01094 -0.00075 0.36963 54 A28 0.00921 -0.00627 -0.00026 0.36968 55 A29 0.00933 -0.00240 0.00069 0.36974 56 A30 -0.01604 -0.00995 0.00107 0.38106 57 A31 0.07322 -0.07016 -0.00203 0.39894 58 A32 0.00701 0.01300 0.00002 0.41641 59 A33 0.00983 0.00798 -0.00570 0.43629 60 A34 -0.07054 0.02913 -0.00289 0.44356 61 A35 -0.01643 -0.02083 0.00576 0.44643 62 A36 0.04621 -0.04989 0.00009 1.11230 63 A37 0.11299 -0.04749 -0.00007 1.11260 64 A38 -0.01467 0.00429 0.000001000.00000 65 A39 -0.04029 0.03520 0.000001000.00000 66 A40 -0.02115 0.02077 0.000001000.00000 67 A41 -0.01375 0.00720 0.000001000.00000 68 A42 -0.01373 -0.00307 0.000001000.00000 69 A43 0.01072 -0.01170 0.000001000.00000 70 A44 0.03923 0.04962 0.000001000.00000 71 A45 -0.00802 -0.01663 0.000001000.00000 72 A46 -0.01509 -0.02893 0.000001000.00000 73 A47 0.00150 0.01721 0.000001000.00000 74 A48 -0.00435 0.02008 0.000001000.00000 75 A49 0.00013 -0.02866 0.000001000.00000 76 A50 0.00482 0.02079 0.000001000.00000 77 A51 -0.00256 -0.02708 0.000001000.00000 78 A52 0.00021 -0.00680 0.000001000.00000 79 A53 -0.09325 0.02334 0.000001000.00000 80 D1 0.00389 -0.05133 0.000001000.00000 81 D2 0.03419 -0.09901 0.000001000.00000 82 D3 0.12860 -0.12665 0.000001000.00000 83 D4 0.15889 -0.17433 0.000001000.00000 84 D5 -0.02487 0.03819 0.000001000.00000 85 D6 0.00543 -0.00950 0.000001000.00000 86 D7 -0.03234 0.07607 0.000001000.00000 87 D8 -0.03646 0.06193 0.000001000.00000 88 D9 -0.03221 0.06658 0.000001000.00000 89 D10 -0.01792 0.06891 0.000001000.00000 90 D11 -0.02205 0.05478 0.000001000.00000 91 D12 -0.01780 0.05943 0.000001000.00000 92 D13 -0.03311 0.06263 0.000001000.00000 93 D14 -0.03723 0.04850 0.000001000.00000 94 D15 -0.03299 0.05315 0.000001000.00000 95 D16 -0.18927 0.14645 0.000001000.00000 96 D17 -0.22019 0.07841 0.000001000.00000 97 D18 -0.20053 0.12282 0.000001000.00000 98 D19 -0.09154 0.05218 0.000001000.00000 99 D20 -0.12245 -0.01587 0.000001000.00000 100 D21 -0.10279 0.02854 0.000001000.00000 101 D22 -0.04167 -0.00741 0.000001000.00000 102 D23 -0.07259 -0.07546 0.000001000.00000 103 D24 -0.05292 -0.03105 0.000001000.00000 104 D25 0.03713 0.00569 0.000001000.00000 105 D26 0.05568 -0.05199 0.000001000.00000 106 D27 0.00943 0.05212 0.000001000.00000 107 D28 0.02798 -0.00556 0.000001000.00000 108 D29 -0.04761 0.02717 0.000001000.00000 109 D30 -0.12161 0.08344 0.000001000.00000 110 D31 0.01200 -0.08019 0.000001000.00000 111 D32 -0.06893 0.08822 0.000001000.00000 112 D33 -0.14294 0.14450 0.000001000.00000 113 D34 -0.00932 -0.01913 0.000001000.00000 114 D35 -0.02550 0.07623 0.000001000.00000 115 D36 -0.01785 0.06290 0.000001000.00000 116 D37 -0.02581 0.07675 0.000001000.00000 117 D38 -0.03675 0.07083 0.000001000.00000 118 D39 -0.02910 0.05750 0.000001000.00000 119 D40 -0.03706 0.07135 0.000001000.00000 120 D41 -0.02799 0.08012 0.000001000.00000 121 D42 -0.02034 0.06679 0.000001000.00000 122 D43 -0.02831 0.08064 0.000001000.00000 123 D44 0.04584 -0.04863 0.000001000.00000 124 D45 0.05001 0.00683 0.000001000.00000 125 D46 0.04804 -0.00765 0.000001000.00000 126 D47 -0.03252 0.01992 0.000001000.00000 127 D48 -0.02836 0.07538 0.000001000.00000 128 D49 -0.03033 0.06091 0.000001000.00000 129 D50 -0.08517 0.10730 0.000001000.00000 130 D51 -0.08100 0.16275 0.000001000.00000 131 D52 -0.08297 0.14828 0.000001000.00000 132 D53 0.03192 0.02098 0.000001000.00000 133 D54 0.03105 -0.00622 0.000001000.00000 134 D55 0.00025 0.05726 0.000001000.00000 135 D56 -0.00062 0.03007 0.000001000.00000 136 D57 0.14666 -0.08732 0.000001000.00000 137 D58 0.14579 -0.11452 0.000001000.00000 138 D59 0.02216 -0.05713 0.000001000.00000 139 D60 -0.01781 0.00430 0.000001000.00000 140 D61 0.13835 -0.12004 0.000001000.00000 141 D62 0.04318 -0.11509 0.000001000.00000 142 D63 0.00321 -0.05367 0.000001000.00000 143 D64 0.15937 -0.17801 0.000001000.00000 144 D65 -0.11044 0.03644 0.000001000.00000 145 D66 -0.15042 0.09786 0.000001000.00000 146 D67 0.00575 -0.02647 0.000001000.00000 147 D68 -0.00345 -0.03857 0.000001000.00000 148 D69 -0.00270 -0.01466 0.000001000.00000 149 D70 0.00306 0.00763 0.000001000.00000 150 D71 0.01021 0.02248 0.000001000.00000 151 D72 -0.03072 0.02311 0.000001000.00000 152 D73 -0.00203 0.07031 0.000001000.00000 153 D74 -0.00513 0.03052 0.000001000.00000 154 D75 -0.15553 0.15030 0.000001000.00000 155 D76 -0.00919 0.05467 0.000001000.00000 156 D77 -0.01229 0.01487 0.000001000.00000 157 D78 -0.16269 0.13466 0.000001000.00000 158 D79 0.07386 -0.04041 0.000001000.00000 159 D80 -0.07653 0.07937 0.000001000.00000 160 D81 -0.20353 0.06212 0.000001000.00000 161 D82 -0.19625 0.05680 0.000001000.00000 162 D83 -0.18174 0.02545 0.000001000.00000 163 D84 0.10014 -0.06431 0.000001000.00000 164 D85 0.10109 -0.11885 0.000001000.00000 165 D86 0.09957 -0.10633 0.000001000.00000 166 D87 0.10131 -0.02695 0.000001000.00000 167 D88 0.10227 -0.08148 0.000001000.00000 168 D89 0.10075 -0.06896 0.000001000.00000 169 D90 0.10038 -0.04358 0.000001000.00000 170 D91 0.10133 -0.09811 0.000001000.00000 171 D92 0.09981 -0.08559 0.000001000.00000 172 D93 0.12106 0.03492 0.000001000.00000 173 D94 0.11969 -0.00877 0.000001000.00000 174 D95 0.11715 0.00119 0.000001000.00000 RFO step: Lambda0=9.330575115D-05 Lambda=-2.84411969D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04376647 RMS(Int)= 0.00158551 Iteration 2 RMS(Cart)= 0.00174208 RMS(Int)= 0.00068100 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00068100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60323 -0.00482 0.00000 -0.01185 -0.01201 2.59121 R2 4.22662 0.00199 0.00000 0.01506 0.01608 4.24269 R3 2.87891 -0.00080 0.00000 -0.00611 -0.00658 2.87234 R4 2.02968 0.00042 0.00000 0.00148 0.00148 2.03116 R5 2.63493 0.00514 0.00000 0.00881 0.00860 2.64354 R6 2.02804 -0.00003 0.00000 -0.00016 -0.00016 2.02787 R7 2.58648 -0.00218 0.00000 -0.00239 -0.00241 2.58407 R8 2.02850 -0.00024 0.00000 -0.00096 -0.00096 2.02755 R9 4.39160 0.00096 0.00000 -0.02339 -0.02438 4.36723 R10 2.86862 -0.00192 0.00000 -0.01494 -0.01479 2.85383 R11 2.02647 0.00055 0.00000 0.00225 0.00225 2.02872 R12 2.79904 -0.00021 0.00000 0.00067 0.00005 2.79909 R13 2.60227 -0.00396 0.00000 -0.00959 -0.00930 2.59297 R14 2.00713 0.00053 0.00000 0.00156 0.00156 2.00868 R15 2.65667 -0.00173 0.00000 -0.00474 -0.00567 2.65100 R16 2.25102 -0.00007 0.00000 0.00024 0.00024 2.25126 R17 2.63628 -0.00069 0.00000 -0.00252 -0.00249 2.63379 R18 2.80729 -0.00098 0.00000 -0.00836 -0.00804 2.79925 R19 2.24991 0.00008 0.00000 -0.00011 -0.00011 2.24980 R20 4.63295 -0.00154 0.00000 0.12741 0.12783 4.76077 R21 2.00808 0.00105 0.00000 0.00271 0.00271 2.01079 R22 2.93611 0.00168 0.00000 0.01896 0.01956 2.95567 R23 2.03800 -0.00184 0.00000 -0.00251 -0.00217 2.03584 R24 2.05229 -0.00173 0.00000 -0.00550 -0.00550 2.04679 R25 2.04104 0.00006 0.00000 -0.00031 -0.00031 2.04073 R26 2.05036 -0.00013 0.00000 -0.00090 -0.00090 2.04946 A1 1.60801 0.00047 0.00000 -0.00313 -0.00267 1.60534 A2 2.11091 -0.00066 0.00000 -0.01443 -0.01447 2.09643 A3 2.08680 -0.00008 0.00000 -0.00101 -0.00098 2.08582 A4 1.74937 -0.00209 0.00000 0.00131 -0.00009 1.74927 A5 1.70397 0.00120 0.00000 0.00981 0.01049 1.71446 A6 2.01695 0.00089 0.00000 0.01218 0.01221 2.02916 A7 2.07544 -0.00022 0.00000 0.00170 0.00101 2.07645 A8 2.08883 -0.00047 0.00000 -0.00309 -0.00279 2.08604 A9 2.08297 0.00075 0.00000 0.00601 0.00631 2.08928 A10 2.06612 0.00072 0.00000 0.01101 0.01044 2.07656 A11 2.08279 -0.00004 0.00000 -0.00304 -0.00269 2.08010 A12 2.10739 -0.00065 0.00000 -0.00990 -0.00969 2.09770 A13 1.64460 -0.00014 0.00000 0.03017 0.03080 1.67540 A14 2.05989 -0.00014 0.00000 0.01271 0.01277 2.07266 A15 2.09608 0.00046 0.00000 -0.00091 -0.00154 2.09454 A16 1.72872 -0.00055 0.00000 -0.04433 -0.04581 1.68291 A17 1.70158 0.00079 0.00000 0.01599 0.01603 1.71760 A18 2.05254 -0.00036 0.00000 -0.01269 -0.01192 2.04063 A19 1.78500 -0.00012 0.00000 -0.00531 -0.00553 1.77948 A20 1.87513 0.00050 0.00000 -0.00065 -0.00128 1.87385 A21 1.47777 -0.00036 0.00000 0.00109 0.00162 1.47939 A22 1.87778 0.00036 0.00000 -0.00246 -0.00225 1.87553 A23 2.08741 0.00021 0.00000 0.00896 0.00863 2.09604 A24 2.22563 -0.00059 0.00000 -0.00408 -0.00386 2.22176 A25 1.86538 0.00029 0.00000 0.00409 0.00367 1.86905 A26 2.29430 -0.00030 0.00000 -0.00222 -0.00218 2.29212 A27 2.12348 0.00000 0.00000 -0.00169 -0.00163 2.12185 A28 1.92336 -0.00124 0.00000 -0.01115 -0.01056 1.91280 A29 1.85584 0.00067 0.00000 0.00613 0.00517 1.86102 A30 2.14393 -0.00093 0.00000 0.00103 -0.00172 2.14221 A31 1.11656 0.00102 0.00000 -0.01943 -0.01922 1.09735 A32 2.28244 0.00034 0.00000 -0.00251 -0.00437 2.27806 A33 1.56143 -0.00108 0.00000 0.00336 0.00226 1.56370 A34 1.96698 -0.00135 0.00000 -0.06759 -0.06727 1.89971 A35 1.82622 0.00112 0.00000 0.00505 0.00497 1.83119 A36 1.63914 0.00084 0.00000 0.00223 0.00239 1.64153 A37 1.69776 -0.00187 0.00000 -0.02046 -0.02039 1.67737 A38 1.89069 -0.00021 0.00000 -0.00392 -0.00452 1.88617 A39 2.19653 0.00036 0.00000 0.01131 0.01133 2.20786 A40 2.07578 -0.00008 0.00000 0.00002 0.00046 2.07625 A41 1.94741 0.00172 0.00000 0.02347 0.02178 1.96918 A42 1.95541 0.00018 0.00000 0.00127 -0.00064 1.95477 A43 1.88706 -0.00204 0.00000 -0.03319 -0.03187 1.85519 A44 1.91447 -0.00087 0.00000 -0.00022 0.00241 1.91688 A45 1.89647 0.00063 0.00000 0.00671 0.00686 1.90333 A46 1.85985 0.00032 0.00000 0.00052 -0.00024 1.85961 A47 1.95381 -0.00083 0.00000 -0.00079 -0.00321 1.95060 A48 1.94555 -0.00022 0.00000 -0.01203 -0.01112 1.93443 A49 1.85352 -0.00037 0.00000 -0.00524 -0.00468 1.84883 A50 1.92865 0.00134 0.00000 0.01436 0.01498 1.94362 A51 1.89787 0.00038 0.00000 0.01143 0.01218 1.91004 A52 1.88089 -0.00035 0.00000 -0.00827 -0.00882 1.87207 A53 1.94576 0.00109 0.00000 -0.04445 -0.04595 1.89981 D1 -1.19573 0.00116 0.00000 -0.00895 -0.00848 -1.20421 D2 1.65931 0.00157 0.00000 0.00999 0.01076 1.67006 D3 0.60670 -0.00112 0.00000 -0.01194 -0.01275 0.59395 D4 -2.82145 -0.00072 0.00000 0.00700 0.00648 -2.81497 D5 -2.94129 -0.00049 0.00000 -0.01835 -0.01893 -2.96023 D6 -0.08625 -0.00009 0.00000 0.00059 0.00030 -0.08596 D7 1.27595 -0.00047 0.00000 0.01492 0.01473 1.29068 D8 -3.08563 -0.00025 0.00000 0.01235 0.01156 -3.07407 D9 -0.99401 -0.00046 0.00000 0.00967 0.00945 -0.98456 D10 -0.85300 0.00042 0.00000 0.03029 0.03024 -0.82276 D11 1.06860 0.00064 0.00000 0.02771 0.02707 1.09567 D12 -3.12296 0.00043 0.00000 0.02504 0.02496 -3.09800 D13 -2.90920 -0.00033 0.00000 0.01453 0.01454 -2.89467 D14 -0.98761 -0.00011 0.00000 0.01196 0.01137 -0.97623 D15 1.10402 -0.00032 0.00000 0.00928 0.00926 1.11328 D16 -0.35783 0.00016 0.00000 -0.07356 -0.07344 -0.43126 D17 -2.51217 -0.00012 0.00000 -0.09173 -0.09274 -2.60491 D18 1.72670 0.00066 0.00000 -0.07244 -0.07275 1.65395 D19 1.36586 -0.00079 0.00000 -0.08044 -0.08060 1.28527 D20 -0.78848 -0.00106 0.00000 -0.09861 -0.09990 -0.88838 D21 -2.83279 -0.00028 0.00000 -0.07932 -0.07991 -2.91271 D22 -3.10839 -0.00026 0.00000 -0.06479 -0.06478 3.11002 D23 1.02046 -0.00053 0.00000 -0.08296 -0.08409 0.93637 D24 -1.02386 0.00025 0.00000 -0.06367 -0.06410 -1.08796 D25 -0.10171 0.00031 0.00000 0.04765 0.04802 -0.05369 D26 2.79482 0.00034 0.00000 0.03762 0.03805 2.83288 D27 -2.95772 0.00011 0.00000 0.03029 0.03027 -2.92745 D28 -0.06119 0.00014 0.00000 0.02026 0.02030 -0.04089 D29 1.17794 -0.00080 0.00000 -0.04305 -0.04335 1.13459 D30 -0.61261 -0.00006 0.00000 -0.01152 -0.01061 -0.62322 D31 2.94397 0.00013 0.00000 -0.00623 -0.00601 2.93796 D32 -1.71501 -0.00092 0.00000 -0.03394 -0.03434 -1.74935 D33 2.77762 -0.00018 0.00000 -0.00241 -0.00159 2.77603 D34 0.05102 0.00001 0.00000 0.00289 0.00301 0.05402 D35 -2.73556 -0.00008 0.00000 0.04674 0.04676 -2.68881 D36 -0.76145 0.00046 0.00000 0.04147 0.04141 -0.72003 D37 1.46772 -0.00022 0.00000 0.03743 0.03770 1.50542 D38 -0.65403 -0.00035 0.00000 0.05885 0.05798 -0.59605 D39 1.32008 0.00018 0.00000 0.05357 0.05264 1.37272 D40 -2.73393 -0.00049 0.00000 0.04954 0.04892 -2.68501 D41 1.43362 -0.00066 0.00000 0.03904 0.03858 1.47220 D42 -2.87545 -0.00012 0.00000 0.03377 0.03324 -2.84221 D43 -0.64628 -0.00080 0.00000 0.02973 0.02952 -0.61675 D44 0.79487 -0.00112 0.00000 -0.08160 -0.08173 0.71314 D45 2.96521 -0.00014 0.00000 -0.07243 -0.07288 2.89233 D46 -1.27400 -0.00089 0.00000 -0.09178 -0.09181 -1.36580 D47 -0.94608 -0.00061 0.00000 -0.09468 -0.09422 -1.04030 D48 1.22426 0.00037 0.00000 -0.08551 -0.08536 1.13889 D49 -3.01495 -0.00038 0.00000 -0.10486 -0.10429 -3.11924 D50 -2.75129 -0.00110 0.00000 -0.08413 -0.08393 -2.83522 D51 -0.58095 -0.00013 0.00000 -0.07496 -0.07508 -0.65604 D52 1.46303 -0.00088 0.00000 -0.09430 -0.09401 1.36902 D53 2.00788 0.00058 0.00000 0.00581 0.00515 2.01303 D54 -1.12607 0.00051 0.00000 -0.02170 -0.02211 -1.14818 D55 0.03572 -0.00006 0.00000 0.00976 0.00979 0.04551 D56 -3.09822 -0.00013 0.00000 -0.01775 -0.01748 -3.11570 D57 -2.69026 0.00014 0.00000 0.00608 0.00579 -2.68446 D58 0.45898 0.00007 0.00000 -0.02143 -0.02147 0.43751 D59 -0.28958 0.00062 0.00000 -0.02293 -0.02261 -0.31219 D60 -2.02194 -0.00065 0.00000 -0.02605 -0.02565 -2.04760 D61 1.63895 -0.00073 0.00000 -0.03996 -0.03968 1.59927 D62 1.62102 0.00088 0.00000 -0.03036 -0.03046 1.59056 D63 -0.11134 -0.00040 0.00000 -0.03348 -0.03350 -0.14484 D64 -2.73363 -0.00048 0.00000 -0.04739 -0.04753 -2.78116 D65 -1.97908 0.00093 0.00000 -0.02218 -0.02215 -2.00123 D66 2.57174 -0.00035 0.00000 -0.02530 -0.02519 2.54655 D67 -0.05055 -0.00042 0.00000 -0.03921 -0.03922 -0.08976 D68 0.06013 0.00054 0.00000 0.01959 0.01957 0.07970 D69 -3.08820 0.00061 0.00000 0.04381 0.04360 -3.04460 D70 -0.12574 -0.00078 0.00000 -0.03977 -0.03988 -0.16562 D71 2.97315 0.00124 0.00000 0.06234 0.06260 3.03575 D72 -1.54198 0.00047 0.00000 -0.03316 -0.03240 -1.57438 D73 -1.71640 -0.00065 0.00000 0.04089 0.04123 -1.67517 D74 0.14807 0.00082 0.00000 0.04642 0.04661 0.19468 D75 2.81209 0.00105 0.00000 0.06324 0.06333 2.87542 D76 1.47258 -0.00285 0.00000 -0.07256 -0.07231 1.40027 D77 -2.94614 -0.00138 0.00000 -0.06702 -0.06693 -3.01307 D78 -0.28212 -0.00115 0.00000 -0.05020 -0.05021 -0.33233 D79 1.24088 0.00143 0.00000 0.02606 0.02622 1.26710 D80 -2.37827 0.00166 0.00000 0.04288 0.04294 -2.33534 D81 2.32864 0.00025 0.00000 -0.07299 -0.07220 2.25645 D82 0.43473 -0.00089 0.00000 -0.08152 -0.08028 0.35445 D83 -1.91711 -0.00012 0.00000 -0.05343 -0.05268 -1.96979 D84 -0.29716 0.00022 0.00000 0.10840 0.10918 -0.18799 D85 -2.47689 0.00011 0.00000 0.11389 0.11484 -2.36205 D86 1.74520 -0.00048 0.00000 0.10866 0.10914 1.85435 D87 1.88023 0.00104 0.00000 0.12654 0.12602 2.00625 D88 -0.29950 0.00092 0.00000 0.13203 0.13168 -0.16782 D89 -2.36059 0.00033 0.00000 0.12680 0.12598 -2.23460 D90 -2.37611 0.00129 0.00000 0.13083 0.13097 -2.24514 D91 1.72734 0.00118 0.00000 0.13633 0.13663 1.86397 D92 -0.33375 0.00059 0.00000 0.13109 0.13094 -0.20281 D93 0.36116 0.00209 0.00000 0.10092 0.09915 0.46031 D94 -1.81160 0.00039 0.00000 0.06983 0.06948 -1.74212 D95 2.42172 -0.00009 0.00000 0.06172 0.06023 2.48195 Item Value Threshold Converged? Maximum Force 0.005140 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.287812 0.001800 NO RMS Displacement 0.044073 0.001200 NO Predicted change in Energy=-1.929670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449084 0.711329 -0.679217 2 6 0 0.034279 0.173330 0.511881 3 6 0 -0.074029 -1.216662 0.626385 4 6 0 0.175540 -1.993247 -0.471111 5 6 0 2.413434 -1.445108 -0.650724 6 6 0 2.667767 -1.662509 -2.093655 7 8 0 2.985346 -0.414000 -2.648959 8 6 0 3.048302 0.544402 -1.639000 9 6 0 2.525765 -0.098720 -0.411160 10 6 0 0.066949 0.045463 -1.991056 11 6 0 -0.233562 -1.481170 -1.831650 12 1 0 0.696827 1.755968 -0.730571 13 1 0 0.037477 0.781136 1.396254 14 1 0 -0.114521 -1.659556 1.602799 15 1 0 0.282307 -3.056067 -0.363747 16 1 0 2.562878 -2.237271 0.042099 17 8 0 2.655219 -2.653922 -2.754087 18 8 0 3.403655 1.663686 -1.834758 19 1 0 2.707080 0.363776 0.529825 20 1 0 0.815494 0.193102 -2.751649 21 1 0 -0.828001 0.547703 -2.337398 22 1 0 0.233999 -2.058080 -2.615718 23 1 0 -1.302793 -1.647936 -1.903316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371212 0.000000 3 C 2.386502 1.398899 0.000000 4 C 2.726328 2.383335 1.367431 0.000000 5 C 2.917140 3.103445 2.805470 2.311036 0.000000 6 C 3.543768 4.134535 3.887780 2.992195 1.481215 7 O 3.402774 4.364019 4.553231 3.889994 2.320174 8 C 2.775786 3.721333 4.240550 4.007043 2.310388 9 C 2.245137 2.670865 3.014170 3.019336 1.372141 10 C 1.519976 2.506415 2.909266 2.545263 3.086143 11 C 2.569271 2.881188 2.477367 1.510183 2.898702 12 H 1.074842 2.118349 3.357391 3.794163 3.633181 13 H 2.117044 1.073105 2.143905 3.347136 3.845966 14 H 3.338614 2.138157 1.072931 2.120516 3.393363 15 H 3.784258 3.355182 2.119138 1.073551 2.686866 16 H 3.699009 3.524983 2.887267 2.454041 1.062949 17 O 4.527365 5.052646 4.576254 3.434717 2.437997 18 O 3.312364 4.368132 5.142753 5.064921 3.470890 19 H 2.584787 2.679637 3.200261 3.600851 2.179905 20 H 2.167438 3.355788 3.766934 3.223432 3.106610 21 H 2.099353 3.000346 3.530647 3.308557 4.162099 22 H 3.386136 3.847201 3.363643 2.146382 2.997811 23 H 3.183335 3.307257 2.845215 2.087084 3.926890 6 7 8 9 10 6 C 0.000000 7 O 1.402851 0.000000 8 C 2.285163 1.393741 0.000000 9 C 2.301389 2.306157 1.481297 0.000000 10 C 3.113188 3.026711 3.043247 2.926198 0.000000 11 C 2.918774 3.488297 3.861436 3.397477 1.564073 12 H 4.174756 3.691381 2.796887 2.624292 2.216167 13 H 5.006924 5.146069 4.281808 3.198823 3.466404 14 H 4.626544 5.407220 5.036878 3.669244 3.981936 15 H 3.259602 4.416914 4.715970 3.712311 3.509131 16 H 2.214226 3.277894 3.286249 2.186372 3.946423 17 O 1.191314 2.266558 3.409869 3.469168 3.816809 18 O 3.416450 2.270393 1.190544 2.429691 3.711695 19 H 3.315120 3.284362 2.202920 1.064063 3.664212 20 H 2.703176 2.255521 2.519292 2.913430 1.077319 21 H 4.143047 3.945067 3.938718 3.921225 1.083113 22 H 2.520367 3.205310 3.955653 3.735152 2.200681 23 H 3.975146 4.524015 4.879369 4.391407 2.179791 11 12 13 14 15 11 C 0.000000 12 H 3.543594 0.000000 13 H 3.951058 2.430725 0.000000 14 H 3.441138 4.215294 2.454128 0.000000 15 H 2.213857 4.843766 4.228673 2.444385 0.000000 16 H 3.450029 4.474944 4.161991 3.152460 2.456856 17 O 3.251353 5.232308 5.989786 5.257631 3.392073 18 O 4.808272 2.924836 4.748630 5.936186 5.846603 19 H 4.198543 2.750984 2.837546 3.634086 4.286411 20 H 2.179473 2.557614 4.261009 4.822705 4.067366 21 H 2.173813 2.523271 3.839753 4.572330 4.256201 22 H 1.079908 4.279597 4.918911 4.251608 2.463673 23 H 1.084528 4.118297 4.310903 3.702023 2.620238 16 17 18 19 20 16 H 0.000000 17 O 2.828565 0.000000 18 O 4.409872 4.477395 0.000000 19 H 2.650306 4.460187 2.786797 0.000000 20 H 4.094519 3.389710 3.114785 3.791477 0.000000 21 H 4.991608 4.749405 4.405108 4.555392 1.731595 22 H 3.538329 2.497294 4.950571 4.677173 2.329041 23 H 4.367535 4.171531 5.755188 5.103552 2.931932 21 22 23 21 H 0.000000 22 H 2.827616 0.000000 23 H 2.287944 1.742832 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951922 1.423629 0.533778 2 6 0 2.000719 1.341540 -0.345716 3 6 0 2.408042 0.082315 -0.798882 4 6 0 1.790119 -1.032084 -0.302743 5 6 0 -0.291567 -0.570765 -1.194178 6 6 0 -1.191033 -1.285166 -0.258982 7 8 0 -1.970277 -0.313604 0.386648 8 6 0 -1.694013 0.941428 -0.152876 9 6 0 -0.516252 0.773515 -1.035444 10 6 0 0.739080 0.332972 1.570837 11 6 0 1.356651 -1.039120 1.143876 12 1 0 0.522786 2.383268 0.757878 13 1 0 2.329486 2.223897 -0.860412 14 1 0 3.015229 0.014986 -1.680909 15 1 0 1.951453 -1.986796 -0.766433 16 1 0 0.077645 -1.064241 -2.060217 17 8 0 -1.328073 -2.446591 -0.031954 18 8 0 -2.300450 1.920152 0.149994 19 1 0 -0.282421 1.541173 -1.734195 20 1 0 -0.302613 0.205026 1.813987 21 1 0 1.227334 0.674289 2.475406 22 1 0 0.675065 -1.854277 1.336650 23 1 0 2.254428 -1.226562 1.722723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216111 0.8856769 0.6773318 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.3476283414 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.005116 0.003842 0.003807 Ang= -0.85 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.600768954 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003238617 0.001992486 0.003137442 2 6 0.000870504 0.001612566 -0.001244451 3 6 0.003592484 -0.002729776 0.000472832 4 6 -0.002289691 -0.000015208 0.003403604 5 6 -0.000439114 0.001326472 0.000825823 6 6 0.007493133 -0.001666443 0.000424634 7 8 0.003637436 -0.002028237 0.002431115 8 6 -0.011298787 0.004845203 -0.002865146 9 6 0.005771368 -0.004833601 -0.001689215 10 6 0.001173440 -0.003178192 -0.002095770 11 6 0.000396485 0.002399902 -0.001226319 12 1 0.000286328 -0.000560493 -0.000777352 13 1 -0.000665647 -0.000501280 0.000398935 14 1 -0.000553021 0.000023608 0.000325129 15 1 -0.001159924 -0.000116964 -0.000091789 16 1 -0.001014200 -0.000042625 0.000121922 17 8 -0.001751429 -0.000623861 -0.000140118 18 8 0.003120409 0.000250169 -0.000738652 19 1 -0.000886493 -0.000229675 -0.000210495 20 1 -0.000511897 0.002568427 0.000960096 21 1 -0.001276728 -0.000557893 0.000029507 22 1 -0.000802601 0.001149543 -0.000010840 23 1 -0.000453436 0.000915872 -0.001440893 ------------------------------------------------------------------- Cartesian Forces: Max 0.011298787 RMS 0.002490469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003796320 RMS 0.000958720 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01265 0.00082 0.01177 0.01676 0.01919 Eigenvalues --- 0.02032 0.02264 0.02320 0.02869 0.02995 Eigenvalues --- 0.03430 0.03527 0.03662 0.03847 0.04354 Eigenvalues --- 0.04586 0.04824 0.05191 0.05310 0.06340 Eigenvalues --- 0.06489 0.07055 0.07234 0.07409 0.08081 Eigenvalues --- 0.08196 0.08643 0.09385 0.09947 0.10480 Eigenvalues --- 0.11588 0.11779 0.12857 0.14131 0.15328 Eigenvalues --- 0.15596 0.17452 0.18694 0.19497 0.23243 Eigenvalues --- 0.24191 0.25013 0.25947 0.28353 0.30462 Eigenvalues --- 0.32542 0.35405 0.35604 0.35725 0.36419 Eigenvalues --- 0.36422 0.36870 0.36964 0.36968 0.36975 Eigenvalues --- 0.38185 0.39894 0.41767 0.43628 0.44325 Eigenvalues --- 0.44642 1.11232 1.112611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 R20 D64 D4 1 0.41506 0.40984 0.19761 -0.18275 -0.17087 D51 D75 D52 D33 D16 1 0.16326 0.15470 0.14791 0.14547 0.14485 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05944 -0.06025 0.00014 -0.01265 2 R2 -0.21115 0.40984 0.00144 0.00082 3 R3 0.02248 -0.01258 0.00078 0.01177 4 R4 0.00203 0.00120 0.00070 0.01676 5 R5 -0.04294 0.07216 0.00119 0.01919 6 R6 -0.00062 0.00142 0.00093 0.02032 7 R7 0.05919 -0.05579 0.00032 0.02264 8 R8 -0.00058 0.00090 -0.00034 0.02320 9 R9 -0.26575 0.41506 0.00054 0.02869 10 R10 0.00810 -0.00546 0.00019 0.02995 11 R11 0.00226 -0.00049 0.00024 0.03430 12 R12 0.00386 0.00062 -0.00235 0.03527 13 R13 0.06563 -0.06339 -0.00062 0.03662 14 R14 0.00603 -0.00086 0.00043 0.03847 15 R15 -0.01078 -0.00317 0.00100 0.04354 16 R16 0.00019 -0.00043 -0.00049 0.04586 17 R17 -0.00130 0.00069 -0.00204 0.04824 18 R18 -0.00163 -0.01540 -0.00431 0.05191 19 R19 0.00037 0.00072 0.00154 0.05310 20 R20 0.25351 0.19761 -0.00328 0.06340 21 R21 0.00583 0.00109 -0.00093 0.06489 22 R22 0.00729 0.00888 -0.00141 0.07055 23 R23 0.01069 0.00237 -0.00084 0.07234 24 R24 -0.00065 -0.00166 -0.00116 0.07409 25 R25 0.00060 0.00133 0.00079 0.08081 26 R26 -0.00176 0.00064 -0.00250 0.08196 27 A1 0.04839 -0.06729 -0.00345 0.08643 28 A2 -0.03786 0.02797 -0.00283 0.09385 29 A3 -0.00901 0.00298 0.00046 0.09947 30 A4 0.08316 -0.03191 0.00498 0.10480 31 A5 0.01043 -0.04291 -0.00035 0.11588 32 A6 -0.01031 0.02588 0.00266 0.11779 33 A7 -0.01418 0.01741 0.00021 0.12857 34 A8 0.00333 -0.01153 0.00069 0.14131 35 A9 0.01883 -0.01652 0.00088 0.15328 36 A10 -0.01645 0.01647 0.00080 0.15596 37 A11 0.01999 -0.02366 0.00239 0.17452 38 A12 0.00246 -0.00629 0.00153 0.18694 39 A13 0.05276 -0.04630 0.00117 0.19497 40 A14 -0.03162 0.00866 0.00127 0.23243 41 A15 -0.01471 0.01839 0.00175 0.24191 42 A16 0.04716 -0.02777 0.00109 0.25013 43 A17 0.02823 -0.07043 0.00220 0.25947 44 A18 -0.00635 0.03223 -0.00376 0.28353 45 A19 0.01499 -0.05291 0.00084 0.30462 46 A20 0.02685 -0.01782 -0.00082 0.32542 47 A21 0.09942 -0.07051 0.00039 0.35405 48 A22 -0.00605 0.01270 -0.00094 0.35604 49 A23 -0.01997 0.01580 0.00088 0.35725 50 A24 -0.04151 0.03623 -0.00036 0.36419 51 A25 0.00303 -0.01257 -0.00028 0.36422 52 A26 -0.00362 0.00196 0.00016 0.36870 53 A27 0.00061 0.01005 0.00036 0.36964 54 A28 0.01181 -0.00740 0.00035 0.36968 55 A29 0.00881 -0.00161 -0.00045 0.36975 56 A30 -0.01540 -0.01018 -0.00125 0.38185 57 A31 0.08906 -0.07857 -0.00078 0.39894 58 A32 0.00670 0.01006 0.00000 0.41767 59 A33 0.00014 0.00784 -0.00053 0.43628 60 A34 -0.06863 0.02782 -0.00065 0.44325 61 A35 -0.01186 -0.02240 0.00130 0.44642 62 A36 0.05211 -0.04764 0.00127 1.11232 63 A37 0.11055 -0.04521 0.00069 1.11261 64 A38 -0.01498 0.00239 0.000001000.00000 65 A39 -0.04378 0.03544 0.000001000.00000 66 A40 -0.01864 0.01923 0.000001000.00000 67 A41 -0.01785 0.00956 0.000001000.00000 68 A42 -0.01874 -0.00454 0.000001000.00000 69 A43 0.01616 -0.01247 0.000001000.00000 70 A44 0.04243 0.04669 0.000001000.00000 71 A45 -0.00880 -0.01552 0.000001000.00000 72 A46 -0.01435 -0.02910 0.000001000.00000 73 A47 -0.00213 0.01881 0.000001000.00000 74 A48 -0.00398 0.01850 0.000001000.00000 75 A49 0.00364 -0.03110 0.000001000.00000 76 A50 0.00579 0.02116 0.000001000.00000 77 A51 -0.00377 -0.02594 0.000001000.00000 78 A52 0.00038 -0.00605 0.000001000.00000 79 A53 -0.08785 0.02216 0.000001000.00000 80 D1 0.01040 -0.05088 0.000001000.00000 81 D2 0.04649 -0.09773 0.000001000.00000 82 D3 0.13034 -0.12402 0.000001000.00000 83 D4 0.16642 -0.17087 0.000001000.00000 84 D5 -0.02858 0.03756 0.000001000.00000 85 D6 0.00751 -0.00929 0.000001000.00000 86 D7 -0.04250 0.07830 0.000001000.00000 87 D8 -0.04414 0.06223 0.000001000.00000 88 D9 -0.03878 0.06753 0.000001000.00000 89 D10 -0.02722 0.06992 0.000001000.00000 90 D11 -0.02886 0.05385 0.000001000.00000 91 D12 -0.02350 0.05914 0.000001000.00000 92 D13 -0.04131 0.06340 0.000001000.00000 93 D14 -0.04295 0.04732 0.000001000.00000 94 D15 -0.03759 0.05262 0.000001000.00000 95 D16 -0.18542 0.14485 0.000001000.00000 96 D17 -0.21340 0.07858 0.000001000.00000 97 D18 -0.19599 0.12320 0.000001000.00000 98 D19 -0.08718 0.05293 0.000001000.00000 99 D20 -0.11516 -0.01334 0.000001000.00000 100 D21 -0.09774 0.03128 0.000001000.00000 101 D22 -0.03205 -0.00642 0.000001000.00000 102 D23 -0.06003 -0.07268 0.000001000.00000 103 D24 -0.04261 -0.02806 0.000001000.00000 104 D25 0.03187 0.00763 0.000001000.00000 105 D26 0.05827 -0.05178 0.000001000.00000 106 D27 -0.00186 0.05378 0.000001000.00000 107 D28 0.02454 -0.00563 0.000001000.00000 108 D29 -0.04494 0.02574 0.000001000.00000 109 D30 -0.12348 0.08290 0.000001000.00000 110 D31 0.01742 -0.08153 0.000001000.00000 111 D32 -0.07419 0.08831 0.000001000.00000 112 D33 -0.15273 0.14547 0.000001000.00000 113 D34 -0.01183 -0.01896 0.000001000.00000 114 D35 -0.03681 0.08035 0.000001000.00000 115 D36 -0.02740 0.06533 0.000001000.00000 116 D37 -0.03566 0.07851 0.000001000.00000 117 D38 -0.05037 0.07524 0.000001000.00000 118 D39 -0.04096 0.06023 0.000001000.00000 119 D40 -0.04922 0.07340 0.000001000.00000 120 D41 -0.04022 0.08746 0.000001000.00000 121 D42 -0.03081 0.07244 0.000001000.00000 122 D43 -0.03907 0.08562 0.000001000.00000 123 D44 0.05390 -0.04859 0.000001000.00000 124 D45 0.05689 0.00693 0.000001000.00000 125 D46 0.05739 -0.00841 0.000001000.00000 126 D47 -0.02782 0.01936 0.000001000.00000 127 D48 -0.02482 0.07488 0.000001000.00000 128 D49 -0.02433 0.05954 0.000001000.00000 129 D50 -0.08445 0.10773 0.000001000.00000 130 D51 -0.08145 0.16326 0.000001000.00000 131 D52 -0.08096 0.14791 0.000001000.00000 132 D53 0.03246 0.02467 0.000001000.00000 133 D54 0.03396 -0.00898 0.000001000.00000 134 D55 -0.00157 0.06258 0.000001000.00000 135 D56 -0.00006 0.02893 0.000001000.00000 136 D57 0.15378 -0.08565 0.000001000.00000 137 D58 0.15528 -0.11930 0.000001000.00000 138 D59 0.03132 -0.05856 0.000001000.00000 139 D60 -0.01674 0.00150 0.000001000.00000 140 D61 0.14717 -0.12034 0.000001000.00000 141 D62 0.05753 -0.12097 0.000001000.00000 142 D63 0.00947 -0.06091 0.000001000.00000 143 D64 0.17337 -0.18275 0.000001000.00000 144 D65 -0.10476 0.03422 0.000001000.00000 145 D66 -0.15282 0.09428 0.000001000.00000 146 D67 0.01108 -0.02756 0.000001000.00000 147 D68 -0.00680 -0.03933 0.000001000.00000 148 D69 -0.00806 -0.00960 0.000001000.00000 149 D70 0.00940 0.00421 0.000001000.00000 150 D71 0.00724 0.03106 0.000001000.00000 151 D72 -0.02018 0.02433 0.000001000.00000 152 D73 -0.01732 0.07837 0.000001000.00000 153 D74 -0.01366 0.03760 0.000001000.00000 154 D75 -0.17173 0.15470 0.000001000.00000 155 D76 -0.01597 0.04764 0.000001000.00000 156 D77 -0.01231 0.00687 0.000001000.00000 157 D78 -0.17039 0.12397 0.000001000.00000 158 D79 0.07907 -0.04251 0.000001000.00000 159 D80 -0.07900 0.07458 0.000001000.00000 160 D81 -0.19408 0.06470 0.000001000.00000 161 D82 -0.18767 0.05638 0.000001000.00000 162 D83 -0.17381 0.03305 0.000001000.00000 163 D84 0.09076 -0.06198 0.000001000.00000 164 D85 0.09321 -0.11632 0.000001000.00000 165 D86 0.09160 -0.10532 0.000001000.00000 166 D87 0.08574 -0.02451 0.000001000.00000 167 D88 0.08819 -0.07885 0.000001000.00000 168 D89 0.08657 -0.06785 0.000001000.00000 169 D90 0.08737 -0.04208 0.000001000.00000 170 D91 0.08982 -0.09642 0.000001000.00000 171 D92 0.08821 -0.08543 0.000001000.00000 172 D93 0.10114 0.03384 0.000001000.00000 173 D94 0.10600 -0.01100 0.000001000.00000 174 D95 0.10217 -0.00075 0.000001000.00000 RFO step: Lambda0=1.583045062D-06 Lambda=-2.47815593D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02934469 RMS(Int)= 0.00102594 Iteration 2 RMS(Cart)= 0.00097352 RMS(Int)= 0.00049479 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00049479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59121 -0.00054 0.00000 -0.00345 -0.00337 2.58784 R2 4.24269 0.00148 0.00000 0.05032 0.05078 4.29347 R3 2.87234 0.00087 0.00000 0.00306 0.00304 2.87538 R4 2.03116 -0.00044 0.00000 -0.00146 -0.00146 2.02970 R5 2.64354 0.00072 0.00000 0.00338 0.00339 2.64692 R6 2.02787 0.00004 0.00000 0.00015 0.00015 2.02802 R7 2.58407 -0.00152 0.00000 -0.00464 -0.00471 2.57936 R8 2.02755 0.00031 0.00000 0.00096 0.00096 2.02850 R9 4.36723 0.00283 0.00000 0.03743 0.03691 4.40414 R10 2.85383 0.00380 0.00000 0.01194 0.01208 2.86591 R11 2.02872 -0.00001 0.00000 0.00042 0.00042 2.02913 R12 2.79909 0.00028 0.00000 -0.00190 -0.00266 2.79643 R13 2.59297 -0.00019 0.00000 -0.00167 -0.00181 2.59116 R14 2.00868 -0.00003 0.00000 0.00019 0.00019 2.00887 R15 2.65100 0.00018 0.00000 -0.00101 -0.00173 2.64928 R16 2.25126 0.00062 0.00000 0.00097 0.00097 2.25222 R17 2.63379 0.00022 0.00000 0.00218 0.00250 2.63629 R18 2.79925 0.00133 0.00000 0.00158 0.00183 2.80107 R19 2.24980 0.00129 0.00000 0.00146 0.00146 2.25126 R20 4.76077 0.00022 0.00000 0.10132 0.10144 4.86221 R21 2.01079 -0.00044 0.00000 -0.00124 -0.00124 2.00954 R22 2.95567 -0.00225 0.00000 -0.00655 -0.00610 2.94957 R23 2.03584 -0.00024 0.00000 0.00122 0.00166 2.03750 R24 2.04679 0.00079 0.00000 0.00256 0.00256 2.04934 R25 2.04073 -0.00095 0.00000 -0.00431 -0.00431 2.03642 R26 2.04946 0.00040 0.00000 0.00140 0.00140 2.05086 A1 1.60534 -0.00049 0.00000 -0.01289 -0.01275 1.59260 A2 2.09643 0.00053 0.00000 0.00363 0.00380 2.10023 A3 2.08582 0.00012 0.00000 0.00901 0.00886 2.09468 A4 1.74927 -0.00004 0.00000 0.01220 0.01158 1.76085 A5 1.71446 0.00014 0.00000 -0.01381 -0.01328 1.70118 A6 2.02916 -0.00048 0.00000 -0.00657 -0.00669 2.02247 A7 2.07645 0.00021 0.00000 -0.00032 -0.00041 2.07603 A8 2.08604 0.00074 0.00000 0.00591 0.00597 2.09201 A9 2.08928 -0.00086 0.00000 -0.00726 -0.00721 2.08208 A10 2.07656 -0.00022 0.00000 0.00138 0.00111 2.07767 A11 2.08010 0.00011 0.00000 -0.00164 -0.00147 2.07863 A12 2.09770 0.00032 0.00000 0.00006 0.00015 2.09785 A13 1.67540 -0.00018 0.00000 0.00007 0.00052 1.67592 A14 2.07266 0.00007 0.00000 0.01334 0.01313 2.08578 A15 2.09454 -0.00052 0.00000 -0.00950 -0.00955 2.08498 A16 1.68291 0.00000 0.00000 -0.01476 -0.01521 1.66770 A17 1.71760 0.00020 0.00000 0.00463 0.00451 1.72212 A18 2.04063 0.00044 0.00000 0.00030 0.00059 2.04122 A19 1.77948 0.00212 0.00000 0.02733 0.02719 1.80667 A20 1.87385 -0.00125 0.00000 -0.00759 -0.00764 1.86621 A21 1.47939 0.00014 0.00000 -0.00361 -0.00330 1.47609 A22 1.87553 -0.00003 0.00000 -0.00067 -0.00065 1.87488 A23 2.09604 -0.00096 0.00000 -0.01218 -0.01235 2.08369 A24 2.22176 0.00057 0.00000 0.00628 0.00631 2.22807 A25 1.86905 -0.00030 0.00000 -0.00218 -0.00305 1.86600 A26 2.29212 -0.00057 0.00000 -0.00231 -0.00247 2.28965 A27 2.12185 0.00091 0.00000 0.00536 0.00521 2.12706 A28 1.91280 0.00114 0.00000 0.00981 0.01074 1.92354 A29 1.86102 -0.00117 0.00000 -0.00964 -0.01103 1.84999 A30 2.14221 -0.00006 0.00000 -0.00213 -0.00407 2.13813 A31 1.09735 0.00309 0.00000 0.05388 0.05488 1.15222 A32 2.27806 0.00145 0.00000 0.01776 0.01638 2.29445 A33 1.56370 0.00013 0.00000 0.03041 0.03012 1.59381 A34 1.89971 -0.00029 0.00000 -0.00024 -0.00072 1.89899 A35 1.83119 0.00101 0.00000 0.00271 0.00277 1.83396 A36 1.64153 -0.00066 0.00000 -0.02480 -0.02476 1.61677 A37 1.67737 -0.00116 0.00000 -0.02475 -0.02442 1.65295 A38 1.88617 0.00090 0.00000 0.01222 0.01177 1.89795 A39 2.20786 -0.00049 0.00000 -0.00044 -0.00107 2.20679 A40 2.07625 0.00004 0.00000 0.01216 0.01187 2.08812 A41 1.96918 -0.00009 0.00000 0.00237 0.00152 1.97070 A42 1.95477 -0.00032 0.00000 -0.00013 -0.00153 1.95324 A43 1.85519 0.00034 0.00000 -0.00863 -0.00806 1.84713 A44 1.91688 0.00055 0.00000 0.02672 0.02852 1.94540 A45 1.90333 -0.00078 0.00000 -0.01975 -0.02008 1.88325 A46 1.85961 0.00028 0.00000 -0.00317 -0.00342 1.85618 A47 1.95060 0.00014 0.00000 0.00446 0.00384 1.95444 A48 1.93443 0.00039 0.00000 0.01077 0.01075 1.94518 A49 1.84883 0.00114 0.00000 0.00922 0.00956 1.85839 A50 1.94362 -0.00028 0.00000 0.00346 0.00380 1.94743 A51 1.91004 -0.00118 0.00000 -0.01663 -0.01677 1.89327 A52 1.87207 -0.00018 0.00000 -0.01232 -0.01249 1.85958 A53 1.89981 0.00044 0.00000 -0.04608 -0.04680 1.85301 D1 -1.20421 0.00002 0.00000 -0.01697 -0.01674 -1.22095 D2 1.67006 0.00023 0.00000 -0.02505 -0.02465 1.64541 D3 0.59395 -0.00023 0.00000 -0.00987 -0.01028 0.58367 D4 -2.81497 -0.00002 0.00000 -0.01795 -0.01820 -2.83317 D5 -2.96023 0.00012 0.00000 0.00525 0.00497 -2.95525 D6 -0.08596 0.00033 0.00000 -0.00283 -0.00294 -0.08890 D7 1.29068 -0.00022 0.00000 0.00344 0.00317 1.29385 D8 -3.07407 0.00069 0.00000 0.00906 0.00836 -3.06571 D9 -0.98456 0.00046 0.00000 0.01383 0.01387 -0.97069 D10 -0.82276 -0.00064 0.00000 0.00087 0.00058 -0.82219 D11 1.09567 0.00027 0.00000 0.00650 0.00576 1.10144 D12 -3.09800 0.00004 0.00000 0.01127 0.01127 -3.08673 D13 -2.89467 -0.00017 0.00000 0.00848 0.00842 -2.88624 D14 -0.97623 0.00074 0.00000 0.01411 0.01361 -0.96262 D15 1.11328 0.00051 0.00000 0.01887 0.01912 1.13240 D16 -0.43126 0.00075 0.00000 -0.03637 -0.03629 -0.46756 D17 -2.60491 0.00033 0.00000 -0.07382 -0.07469 -2.67961 D18 1.65395 -0.00003 0.00000 -0.06485 -0.06510 1.58885 D19 1.28527 0.00028 0.00000 -0.04322 -0.04329 1.24197 D20 -0.88838 -0.00013 0.00000 -0.08067 -0.08169 -0.97007 D21 -2.91271 -0.00050 0.00000 -0.07169 -0.07209 -2.98480 D22 3.11002 0.00028 0.00000 -0.05449 -0.05439 3.05563 D23 0.93637 -0.00014 0.00000 -0.09194 -0.09279 0.84358 D24 -1.08796 -0.00050 0.00000 -0.08297 -0.08319 -1.17114 D25 -0.05369 -0.00020 0.00000 0.02272 0.02296 -0.03073 D26 2.83288 0.00074 0.00000 0.02184 0.02207 2.85495 D27 -2.92745 -0.00066 0.00000 0.02876 0.02879 -2.89867 D28 -0.04089 0.00028 0.00000 0.02788 0.02790 -0.01299 D29 1.13459 0.00094 0.00000 -0.00197 -0.00204 1.13254 D30 -0.62322 0.00103 0.00000 0.01230 0.01262 -0.61060 D31 2.93796 0.00094 0.00000 0.00121 0.00125 2.93921 D32 -1.74935 0.00001 0.00000 -0.00083 -0.00090 -1.75025 D33 2.77603 0.00010 0.00000 0.01344 0.01376 2.78979 D34 0.05402 0.00001 0.00000 0.00235 0.00239 0.05641 D35 -2.68881 -0.00140 0.00000 -0.01241 -0.01249 -2.70129 D36 -0.72003 -0.00098 0.00000 -0.00419 -0.00436 -0.72440 D37 1.50542 -0.00048 0.00000 0.00033 0.00032 1.50574 D38 -0.59605 -0.00136 0.00000 -0.00148 -0.00176 -0.59781 D39 1.37272 -0.00094 0.00000 0.00674 0.00637 1.37909 D40 -2.68501 -0.00044 0.00000 0.01125 0.01105 -2.67396 D41 1.47220 -0.00087 0.00000 -0.00360 -0.00370 1.46850 D42 -2.84221 -0.00044 0.00000 0.00462 0.00442 -2.83779 D43 -0.61675 0.00005 0.00000 0.00913 0.00910 -0.60765 D44 0.71314 -0.00040 0.00000 -0.05727 -0.05776 0.65538 D45 2.89233 -0.00038 0.00000 -0.04134 -0.04160 2.85073 D46 -1.36580 0.00024 0.00000 -0.04530 -0.04548 -1.41128 D47 -1.04030 -0.00021 0.00000 -0.05169 -0.05219 -1.09248 D48 1.13889 -0.00019 0.00000 -0.03576 -0.03603 1.10287 D49 -3.11924 0.00043 0.00000 -0.03972 -0.03990 3.12404 D50 -2.83522 -0.00054 0.00000 -0.04899 -0.04919 -2.88442 D51 -0.65604 -0.00052 0.00000 -0.03306 -0.03303 -0.68907 D52 1.36902 0.00010 0.00000 -0.03702 -0.03691 1.33211 D53 2.01303 -0.00181 0.00000 -0.03920 -0.03926 1.97377 D54 -1.14818 -0.00015 0.00000 0.01372 0.01380 -1.13439 D55 0.04551 -0.00132 0.00000 -0.04228 -0.04236 0.00316 D56 -3.11570 0.00033 0.00000 0.01064 0.01070 -3.10500 D57 -2.68446 -0.00062 0.00000 -0.03020 -0.03042 -2.71488 D58 0.43751 0.00104 0.00000 0.02271 0.02265 0.46015 D59 -0.31219 0.00045 0.00000 0.00467 0.00485 -0.30734 D60 -2.04760 0.00051 0.00000 0.02698 0.02729 -2.02031 D61 1.59927 -0.00051 0.00000 -0.02680 -0.02635 1.57293 D62 1.59056 0.00230 0.00000 0.03209 0.03208 1.62264 D63 -0.14484 0.00235 0.00000 0.05440 0.05452 -0.09032 D64 -2.78116 0.00134 0.00000 0.00062 0.00089 -2.78027 D65 -2.00123 0.00104 0.00000 0.01299 0.01286 -1.98836 D66 2.54655 0.00109 0.00000 0.03531 0.03531 2.58186 D67 -0.08976 0.00008 0.00000 -0.01848 -0.01833 -0.10809 D68 0.07970 -0.00030 0.00000 0.01139 0.01188 0.09157 D69 -3.04460 -0.00175 0.00000 -0.03515 -0.03505 -3.07965 D70 -0.16562 0.00185 0.00000 0.02237 0.02174 -0.14388 D71 3.03575 -0.00165 0.00000 -0.07270 -0.07180 2.96395 D72 -1.57438 -0.00016 0.00000 -0.04006 -0.03880 -1.61318 D73 -1.67517 -0.00370 0.00000 -0.04546 -0.04497 -1.72014 D74 0.19468 -0.00271 0.00000 -0.04945 -0.04916 0.14552 D75 2.87542 -0.00199 0.00000 -0.00468 -0.00416 2.87125 D76 1.40027 0.00010 0.00000 0.05869 0.05918 1.45944 D77 -3.01307 0.00109 0.00000 0.05470 0.05499 -2.95808 D78 -0.33233 0.00181 0.00000 0.09948 0.09999 -0.23234 D79 1.26710 0.00081 0.00000 0.01963 0.01979 1.28690 D80 -2.33534 0.00152 0.00000 0.06441 0.06479 -2.27055 D81 2.25645 -0.00156 0.00000 -0.09776 -0.09605 2.16040 D82 0.35445 0.00041 0.00000 -0.06033 -0.06060 0.29385 D83 -1.96979 -0.00116 0.00000 -0.09385 -0.09308 -2.06287 D84 -0.18799 -0.00018 0.00000 0.06488 0.06500 -0.12298 D85 -2.36205 -0.00058 0.00000 0.04479 0.04496 -2.31710 D86 1.85435 0.00057 0.00000 0.06847 0.06851 1.92286 D87 2.00625 -0.00024 0.00000 0.08725 0.08698 2.09323 D88 -0.16782 -0.00064 0.00000 0.06717 0.06693 -0.10089 D89 -2.23460 0.00051 0.00000 0.09085 0.09049 -2.14412 D90 -2.24514 -0.00004 0.00000 0.08718 0.08705 -2.15810 D91 1.86397 -0.00044 0.00000 0.06710 0.06700 1.93097 D92 -0.20281 0.00071 0.00000 0.09078 0.09056 -0.11225 D93 0.46031 -0.00010 0.00000 0.07299 0.07173 0.53204 D94 -1.74212 -0.00017 0.00000 0.04956 0.04848 -1.69364 D95 2.48195 0.00030 0.00000 0.06069 0.05929 2.54124 Item Value Threshold Converged? Maximum Force 0.003796 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.149685 0.001800 NO RMS Displacement 0.029371 0.001200 NO Predicted change in Energy=-1.499615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439517 0.717352 -0.680454 2 6 0 0.043574 0.181823 0.516111 3 6 0 -0.080964 -1.208792 0.628421 4 6 0 0.160537 -1.986306 -0.467119 5 6 0 2.422941 -1.457046 -0.648687 6 6 0 2.717141 -1.683285 -2.081201 7 8 0 3.004159 -0.430613 -2.641434 8 6 0 3.028969 0.547729 -1.647229 9 6 0 2.538179 -0.111115 -0.413472 10 6 0 0.034087 0.056678 -1.989787 11 6 0 -0.220387 -1.476336 -1.843644 12 1 0 0.706202 1.755947 -0.742303 13 1 0 0.078523 0.779533 1.406755 14 1 0 -0.127002 -1.651561 1.605205 15 1 0 0.251964 -3.049769 -0.350191 16 1 0 2.560847 -2.251570 0.043977 17 8 0 2.706522 -2.678419 -2.736977 18 8 0 3.423102 1.654003 -1.847359 19 1 0 2.696287 0.354018 0.529652 20 1 0 0.736284 0.266400 -2.780640 21 1 0 -0.900760 0.523622 -2.279772 22 1 0 0.272632 -2.035868 -2.621551 23 1 0 -1.283859 -1.660777 -1.956832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369427 0.000000 3 C 2.386228 1.400691 0.000000 4 C 2.726372 2.383528 1.364939 0.000000 5 C 2.943295 3.115130 2.821733 2.330570 0.000000 6 C 3.593428 4.168048 3.923848 3.038636 1.479809 7 O 3.426464 4.371525 4.562400 3.903077 2.315690 8 C 2.769240 3.704931 4.235048 4.005233 2.320232 9 C 2.272008 2.678245 3.024954 3.028597 1.371181 10 C 1.521584 2.509040 2.910269 2.551135 3.129941 11 C 2.569193 2.896138 2.490407 1.516573 2.900944 12 H 1.074070 2.121449 3.359790 3.791824 3.644075 13 H 2.119109 1.073184 2.141186 3.341855 3.837111 14 H 3.340198 2.139280 1.073438 2.118787 3.408823 15 H 3.786218 3.352177 2.111331 1.073771 2.709060 16 H 3.720126 3.532842 2.899677 2.468415 1.063047 17 O 4.571636 5.084767 4.610399 3.480419 2.435801 18 O 3.337778 4.378871 5.157864 5.079492 3.480770 19 H 2.586383 2.658330 3.188299 3.591754 2.177878 20 H 2.168458 3.369803 3.803391 3.280022 3.218742 21 H 2.095636 2.970784 3.482946 3.272889 4.198866 22 H 3.372823 3.849097 3.372152 2.157916 2.975073 23 H 3.202290 3.357485 2.887002 2.100356 3.936130 6 7 8 9 10 6 C 0.000000 7 O 1.401937 0.000000 8 C 2.294121 1.395066 0.000000 9 C 2.298927 2.298484 1.482263 0.000000 10 C 3.199157 3.079516 3.054144 2.963680 0.000000 11 C 2.954374 3.482485 3.833240 3.393952 1.560847 12 H 4.202956 3.697073 2.770186 2.636322 2.212571 13 H 5.019324 5.139225 4.252727 3.186909 3.472894 14 H 4.656151 5.415609 5.037395 3.681199 3.983465 15 H 3.307684 4.436705 4.726103 3.723771 3.519340 16 H 2.205393 3.274727 3.303844 2.188909 3.981045 17 O 1.191825 2.269439 3.420461 3.466708 3.896274 18 O 3.419145 2.269733 1.191317 2.440237 3.749288 19 H 3.311736 3.281191 2.210659 1.063405 3.677403 20 H 2.866056 2.376649 2.572970 2.998805 1.078198 21 H 4.242532 4.036057 3.980384 3.963870 1.084466 22 H 2.528224 3.168356 3.901496 3.703106 2.198813 23 H 4.002996 4.513212 4.855290 4.403566 2.165114 11 12 13 14 15 11 C 0.000000 12 H 3.538244 0.000000 13 H 3.967794 2.442502 0.000000 14 H 3.454560 4.220916 2.447824 0.000000 15 H 2.220183 4.843035 4.216692 2.433551 0.000000 16 H 3.449545 4.485325 4.148094 3.165750 2.474556 17 O 3.287832 5.257719 6.002860 5.285625 3.443763 18 O 4.803545 2.934807 4.747648 5.954006 5.867120 19 H 4.182071 2.746582 2.793396 3.626309 4.281892 20 H 2.197796 2.524772 4.269688 4.864100 4.139882 21 H 2.157069 2.542589 3.822953 4.519200 4.221514 22 H 1.077628 4.254106 4.918477 4.262965 2.487469 23 H 1.085267 4.136354 4.373204 3.745199 2.620944 16 17 18 19 20 16 H 0.000000 17 O 2.817290 0.000000 18 O 4.424266 4.480490 0.000000 19 H 2.653924 4.457201 2.805067 0.000000 20 H 4.200912 3.543403 3.164720 3.848029 0.000000 21 H 5.008415 4.845058 4.490047 4.567316 1.731168 22 H 3.519588 2.519924 4.913246 4.638507 2.353874 23 H 4.374247 4.191344 5.758058 5.107207 2.910953 21 22 23 21 H 0.000000 22 H 2.836310 0.000000 23 H 2.241128 1.733554 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001306 1.418501 0.512300 2 6 0 2.025424 1.300880 -0.389186 3 6 0 2.411871 0.023107 -0.813319 4 6 0 1.781418 -1.068001 -0.288849 5 6 0 -0.316649 -0.592520 -1.185279 6 6 0 -1.250138 -1.273377 -0.260689 7 8 0 -1.977502 -0.270828 0.396017 8 6 0 -1.656548 0.980685 -0.130209 9 6 0 -0.513298 0.757407 -1.046850 10 6 0 0.793981 0.357071 1.582628 11 6 0 1.330750 -1.046034 1.159050 12 1 0 0.576259 2.382812 0.719818 13 1 0 2.347082 2.159102 -0.947501 14 1 0 3.013378 -0.073832 -1.697097 15 1 0 1.934019 -2.032002 -0.736510 16 1 0 0.042528 -1.112233 -2.040241 17 8 0 -1.410314 -2.429031 -0.017269 18 8 0 -2.270261 1.965343 0.140048 19 1 0 -0.248481 1.509699 -1.750241 20 1 0 -0.233760 0.305593 1.904514 21 1 0 1.366885 0.687630 2.442034 22 1 0 0.611206 -1.822757 1.359649 23 1 0 2.206798 -1.274200 1.757619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2129870 0.8760356 0.6719641 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.7680022500 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.006739 -0.003329 0.010992 Ang= 1.53 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601726016 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006523416 0.002484107 0.004133693 2 6 0.002641098 0.004321187 -0.004288287 3 6 0.003359121 -0.005486985 -0.001540796 4 6 -0.007021668 -0.000961478 0.001500240 5 6 0.007683783 0.006212219 0.001708431 6 6 -0.004070269 0.001558226 -0.002313228 7 8 0.001414165 -0.001085988 -0.001051866 8 6 0.004217431 -0.004061876 -0.001254792 9 6 0.001959094 -0.006400413 -0.000436450 10 6 -0.000342532 0.000399104 0.000715533 11 6 0.000374646 0.001158547 0.000719520 12 1 -0.000112659 0.000234050 0.000363659 13 1 -0.001114386 0.000426306 -0.000195763 14 1 -0.000096414 -0.000020616 -0.000194667 15 1 -0.000597209 -0.000156514 -0.001211845 16 1 -0.001779198 0.001084096 0.001405656 17 8 0.001637127 0.000438056 0.000493259 18 8 -0.004282354 -0.000181581 0.000329212 19 1 -0.000576714 0.000470389 -0.000499659 20 1 0.001170228 -0.000509224 0.000987722 21 1 0.000348937 0.000951649 -0.000033313 22 1 0.001556838 -0.000572981 0.000086494 23 1 0.000154354 -0.000300279 0.000577246 ------------------------------------------------------------------- Cartesian Forces: Max 0.007683783 RMS 0.002576465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005284987 RMS 0.000989678 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01572 0.00154 0.01158 0.01778 0.01951 Eigenvalues --- 0.02046 0.02274 0.02327 0.02923 0.03000 Eigenvalues --- 0.03437 0.03552 0.03819 0.03873 0.04420 Eigenvalues --- 0.04597 0.04842 0.05145 0.05294 0.06290 Eigenvalues --- 0.06431 0.07198 0.07235 0.07445 0.08091 Eigenvalues --- 0.08246 0.08677 0.09379 0.09993 0.10508 Eigenvalues --- 0.11626 0.11724 0.12829 0.14137 0.15308 Eigenvalues --- 0.15587 0.17668 0.18893 0.19498 0.23298 Eigenvalues --- 0.24165 0.25003 0.25999 0.28399 0.30482 Eigenvalues --- 0.32599 0.35405 0.35609 0.35724 0.36419 Eigenvalues --- 0.36422 0.36870 0.36964 0.36968 0.36975 Eigenvalues --- 0.38222 0.39955 0.41928 0.43716 0.44376 Eigenvalues --- 0.44696 1.11237 1.112621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.43212 0.41832 0.28399 -0.18229 -0.16609 D75 D78 D33 D23 D61 1 0.16219 0.15861 0.14999 -0.14590 -0.12674 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06132 -0.06506 0.00392 -0.01572 2 R2 -0.22689 0.43212 0.00031 0.00154 3 R3 0.02188 -0.01355 0.00049 0.01158 4 R4 0.00227 0.00104 -0.00097 0.01778 5 R5 -0.04446 0.07559 -0.00034 0.01951 6 R6 -0.00067 0.00144 -0.00014 0.02046 7 R7 0.06263 -0.05898 -0.00086 0.02274 8 R8 -0.00072 0.00077 0.00030 0.02327 9 R9 -0.28500 0.41832 -0.00086 0.02923 10 R10 0.00931 -0.00758 0.00166 0.03000 11 R11 0.00232 -0.00003 -0.00108 0.03437 12 R12 0.00401 0.00233 -0.00009 0.03552 13 R13 0.06832 -0.06913 -0.00224 0.03819 14 R14 0.00635 -0.00083 0.00237 0.03873 15 R15 -0.01245 -0.00820 -0.00171 0.04420 16 R16 0.00001 -0.00033 -0.00023 0.04597 17 R17 -0.00188 0.00098 0.00028 0.04842 18 R18 -0.00079 -0.01519 -0.00067 0.05145 19 R19 0.00015 0.00009 0.00154 0.05294 20 R20 0.23107 0.28399 0.00214 0.06290 21 R21 0.00628 0.00010 -0.00110 0.06431 22 R22 0.00874 0.01145 0.00056 0.07198 23 R23 0.01174 0.00426 -0.00094 0.07235 24 R24 -0.00096 -0.00070 -0.00111 0.07445 25 R25 0.00116 0.00117 -0.00063 0.08091 26 R26 -0.00194 0.00063 0.00123 0.08246 27 A1 0.05192 -0.06794 -0.00039 0.08677 28 A2 -0.03835 0.02347 0.00011 0.09379 29 A3 -0.00881 0.00723 -0.00167 0.09993 30 A4 0.07902 -0.02303 0.00043 0.10508 31 A5 0.01606 -0.04958 -0.00178 0.11626 32 A6 -0.00957 0.02328 0.00402 0.11724 33 A7 -0.01511 0.01724 -0.00017 0.12829 34 A8 0.00349 -0.00964 0.00023 0.14137 35 A9 0.02094 -0.01784 0.00026 0.15308 36 A10 -0.01602 0.01780 -0.00017 0.15587 37 A11 0.02050 -0.02272 -0.00140 0.17668 38 A12 0.00234 -0.00762 -0.00164 0.18893 39 A13 0.05416 -0.03910 -0.00055 0.19498 40 A14 -0.03278 0.01909 -0.00148 0.23298 41 A15 -0.01447 0.01459 0.00036 0.24165 42 A16 0.04837 -0.04917 -0.00056 0.25003 43 A17 0.02933 -0.05914 -0.00093 0.25999 44 A18 -0.00557 0.02506 -0.00189 0.28399 45 A19 0.01298 -0.04769 0.00007 0.30482 46 A20 0.02801 -0.01705 -0.00395 0.32599 47 A21 0.10243 -0.06611 -0.00015 0.35405 48 A22 -0.00679 0.01438 0.00096 0.35609 49 A23 -0.02121 0.01537 0.00010 0.35724 50 A24 -0.04321 0.03228 0.00016 0.36419 51 A25 0.00355 -0.01057 0.00007 0.36422 52 A26 -0.00393 0.00119 0.00001 0.36870 53 A27 0.00044 0.00981 0.00048 0.36964 54 A28 0.01259 -0.00971 -0.00014 0.36968 55 A29 0.00854 0.00053 -0.00040 0.36975 56 A30 -0.01562 -0.01145 -0.00011 0.38222 57 A31 0.09166 -0.04791 -0.00231 0.39955 58 A32 0.00742 0.01106 0.00251 0.41928 59 A33 -0.00924 0.03082 -0.00547 0.43716 60 A34 -0.06823 0.00078 -0.00115 0.44376 61 A35 -0.01047 -0.01959 0.00487 0.44696 62 A36 0.05719 -0.05654 -0.00154 1.11237 63 A37 0.11210 -0.05900 -0.00090 1.11262 64 A38 -0.01627 0.00345 0.000001000.00000 65 A39 -0.04274 0.03450 0.000001000.00000 66 A40 -0.01397 0.02280 0.000001000.00000 67 A41 -0.01981 0.01331 0.000001000.00000 68 A42 -0.02240 -0.00503 0.000001000.00000 69 A43 0.01908 -0.02124 0.000001000.00000 70 A44 0.04358 0.05655 0.000001000.00000 71 A45 -0.00719 -0.02217 0.000001000.00000 72 A46 -0.01405 -0.02998 0.000001000.00000 73 A47 -0.00382 0.02210 0.000001000.00000 74 A48 -0.00601 0.01522 0.000001000.00000 75 A49 0.00434 -0.02853 0.000001000.00000 76 A50 0.00690 0.02500 0.000001000.00000 77 A51 -0.00290 -0.02882 0.000001000.00000 78 A52 0.00170 -0.01109 0.000001000.00000 79 A53 -0.08130 -0.02180 0.000001000.00000 80 D1 0.01501 -0.05722 0.000001000.00000 81 D2 0.05619 -0.10172 0.000001000.00000 82 D3 0.13275 -0.12159 0.000001000.00000 83 D4 0.17394 -0.16609 0.000001000.00000 84 D5 -0.03318 0.03950 0.000001000.00000 85 D6 0.00800 -0.00500 0.000001000.00000 86 D7 -0.04721 0.06958 0.000001000.00000 87 D8 -0.04840 0.05310 0.000001000.00000 88 D9 -0.04423 0.06326 0.000001000.00000 89 D10 -0.03139 0.06491 0.000001000.00000 90 D11 -0.03257 0.04843 0.000001000.00000 91 D12 -0.02841 0.05859 0.000001000.00000 92 D13 -0.04593 0.06062 0.000001000.00000 93 D14 -0.04711 0.04414 0.000001000.00000 94 D15 -0.04295 0.05430 0.000001000.00000 95 D16 -0.18322 0.08885 0.000001000.00000 96 D17 -0.20771 0.00528 0.000001000.00000 97 D18 -0.19074 0.05584 0.000001000.00000 98 D19 -0.08315 0.00019 0.000001000.00000 99 D20 -0.10765 -0.08338 0.000001000.00000 100 D21 -0.09068 -0.03282 0.000001000.00000 101 D22 -0.02437 -0.06233 0.000001000.00000 102 D23 -0.04887 -0.14590 0.000001000.00000 103 D24 -0.03190 -0.09534 0.000001000.00000 104 D25 0.02915 0.02898 0.000001000.00000 105 D26 0.05900 -0.02633 0.000001000.00000 106 D27 -0.00905 0.07195 0.000001000.00000 107 D28 0.02080 0.01665 0.000001000.00000 108 D29 -0.04470 0.01521 0.000001000.00000 109 D30 -0.12652 0.09186 0.000001000.00000 110 D31 0.01904 -0.07439 0.000001000.00000 111 D32 -0.07755 0.07333 0.000001000.00000 112 D33 -0.15938 0.14999 0.000001000.00000 113 D34 -0.01381 -0.01626 0.000001000.00000 114 D35 -0.03970 0.07256 0.000001000.00000 115 D36 -0.03065 0.06120 0.000001000.00000 116 D37 -0.04095 0.07259 0.000001000.00000 117 D38 -0.05499 0.07635 0.000001000.00000 118 D39 -0.04594 0.06500 0.000001000.00000 119 D40 -0.05624 0.07639 0.000001000.00000 120 D41 -0.04414 0.07965 0.000001000.00000 121 D42 -0.03509 0.06829 0.000001000.00000 122 D43 -0.04539 0.07968 0.000001000.00000 123 D44 0.06101 -0.11166 0.000001000.00000 124 D45 0.06252 -0.04945 0.000001000.00000 125 D46 0.06396 -0.07132 0.000001000.00000 126 D47 -0.02425 -0.04075 0.000001000.00000 127 D48 -0.02274 0.02147 0.000001000.00000 128 D49 -0.02130 -0.00040 0.000001000.00000 129 D50 -0.08282 0.04814 0.000001000.00000 130 D51 -0.08130 0.11035 0.000001000.00000 131 D52 -0.07987 0.08849 0.000001000.00000 132 D53 0.03611 0.00037 0.000001000.00000 133 D54 0.03371 -0.01512 0.000001000.00000 134 D55 0.00168 0.03488 0.000001000.00000 135 D56 -0.00071 0.01940 0.000001000.00000 136 D57 0.15851 -0.10057 0.000001000.00000 137 D58 0.15611 -0.11606 0.000001000.00000 138 D59 0.03469 -0.04830 0.000001000.00000 139 D60 -0.01921 0.02046 0.000001000.00000 140 D61 0.15449 -0.12674 0.000001000.00000 141 D62 0.05904 -0.10386 0.000001000.00000 142 D63 0.00513 -0.03510 0.000001000.00000 143 D64 0.17884 -0.18229 0.000001000.00000 144 D65 -0.10654 0.04029 0.000001000.00000 145 D66 -0.16045 0.10905 0.000001000.00000 146 D67 0.01326 -0.03815 0.000001000.00000 147 D68 -0.00734 -0.02169 0.000001000.00000 148 D69 -0.00533 -0.00811 0.000001000.00000 149 D70 0.00820 0.00126 0.000001000.00000 150 D71 0.01781 0.00502 0.000001000.00000 151 D72 -0.00773 -0.01777 0.000001000.00000 152 D73 -0.01732 0.06387 0.000001000.00000 153 D74 -0.00986 0.02266 0.000001000.00000 154 D75 -0.17843 0.16219 0.000001000.00000 155 D76 -0.02751 0.06030 0.000001000.00000 156 D77 -0.02005 0.01908 0.000001000.00000 157 D78 -0.18862 0.15861 0.000001000.00000 158 D79 0.08227 -0.01810 0.000001000.00000 159 D80 -0.08630 0.12143 0.000001000.00000 160 D81 -0.17818 -0.01828 0.000001000.00000 161 D82 -0.18159 -0.01008 0.000001000.00000 162 D83 -0.15976 -0.03832 0.000001000.00000 163 D84 0.08331 0.01899 0.000001000.00000 164 D85 0.08888 -0.03795 0.000001000.00000 165 D86 0.08459 -0.02113 0.000001000.00000 166 D87 0.07287 0.06962 0.000001000.00000 167 D88 0.07844 0.01268 0.000001000.00000 168 D89 0.07415 0.02950 0.000001000.00000 169 D90 0.07580 0.05150 0.000001000.00000 170 D91 0.08137 -0.00544 0.000001000.00000 171 D92 0.07708 0.01138 0.000001000.00000 172 D93 0.08544 0.09884 0.000001000.00000 173 D94 0.09484 0.03923 0.000001000.00000 174 D95 0.08855 0.05347 0.000001000.00000 RFO step: Lambda0=9.243295327D-04 Lambda=-1.27829689D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02379113 RMS(Int)= 0.00032919 Iteration 2 RMS(Cart)= 0.00036916 RMS(Int)= 0.00015031 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58784 -0.00428 0.00000 0.00678 0.00687 2.59471 R2 4.29347 0.00391 0.00000 -0.07183 -0.07196 4.22151 R3 2.87538 -0.00041 0.00000 0.00198 0.00189 2.87726 R4 2.02970 0.00018 0.00000 0.00008 0.00008 2.02977 R5 2.64692 0.00424 0.00000 -0.01031 -0.01023 2.63669 R6 2.02802 0.00004 0.00000 -0.00026 -0.00026 2.02776 R7 2.57936 -0.00295 0.00000 0.00750 0.00749 2.58685 R8 2.02850 -0.00016 0.00000 -0.00059 -0.00059 2.02791 R9 4.40414 0.00371 0.00000 -0.06308 -0.06318 4.34096 R10 2.86591 -0.00158 0.00000 -0.00318 -0.00312 2.86278 R11 2.02913 -0.00003 0.00000 -0.00001 -0.00001 2.02912 R12 2.79643 0.00157 0.00000 0.00473 0.00467 2.80111 R13 2.59116 -0.00528 0.00000 0.00513 0.00510 2.59625 R14 2.00887 -0.00013 0.00000 -0.00018 -0.00018 2.00868 R15 2.64928 -0.00210 0.00000 -0.00125 -0.00133 2.64795 R16 2.25222 -0.00065 0.00000 -0.00043 -0.00043 2.25180 R17 2.63629 -0.00031 0.00000 -0.00079 -0.00077 2.63552 R18 2.80107 0.00031 0.00000 0.00318 0.00326 2.80433 R19 2.25126 -0.00164 0.00000 -0.00138 -0.00138 2.24989 R20 4.86221 -0.00109 0.00000 -0.06499 -0.06487 4.79734 R21 2.00954 -0.00032 0.00000 -0.00098 -0.00098 2.00856 R22 2.94957 0.00032 0.00000 -0.00382 -0.00377 2.94581 R23 2.03750 0.00012 0.00000 -0.00111 -0.00107 2.03643 R24 2.04934 0.00012 0.00000 0.00045 0.00045 2.04979 R25 2.03642 0.00095 0.00000 0.00208 0.00208 2.03851 R26 2.05086 -0.00016 0.00000 -0.00056 -0.00056 2.05030 A1 1.59260 0.00017 0.00000 0.01915 0.01925 1.61185 A2 2.10023 -0.00006 0.00000 -0.00834 -0.00851 2.09172 A3 2.09468 0.00015 0.00000 -0.00193 -0.00224 2.09244 A4 1.76085 -0.00120 0.00000 0.00213 0.00197 1.76282 A5 1.70118 0.00055 0.00000 0.00942 0.00951 1.71069 A6 2.02247 0.00010 0.00000 -0.00164 -0.00168 2.02078 A7 2.07603 -0.00004 0.00000 -0.00160 -0.00159 2.07445 A8 2.09201 -0.00011 0.00000 0.00105 0.00100 2.09300 A9 2.08208 0.00021 0.00000 0.00463 0.00454 2.08662 A10 2.07767 0.00020 0.00000 -0.00241 -0.00253 2.07514 A11 2.07863 0.00003 0.00000 0.00648 0.00641 2.08504 A12 2.09785 -0.00012 0.00000 0.00158 0.00149 2.09934 A13 1.67592 -0.00066 0.00000 0.00060 0.00057 1.67649 A14 2.08578 -0.00004 0.00000 -0.00044 -0.00049 2.08529 A15 2.08498 0.00035 0.00000 0.00074 0.00060 2.08558 A16 1.66770 -0.00037 0.00000 0.00541 0.00530 1.67300 A17 1.72212 0.00050 0.00000 0.02150 0.02168 1.74379 A18 2.04122 -0.00010 0.00000 -0.01121 -0.01141 2.02981 A19 1.80667 -0.00101 0.00000 0.00225 0.00213 1.80880 A20 1.86621 0.00047 0.00000 0.00727 0.00712 1.87333 A21 1.47609 -0.00021 0.00000 0.01592 0.01628 1.49237 A22 1.87488 0.00043 0.00000 -0.00175 -0.00168 1.87320 A23 2.08369 0.00041 0.00000 0.00329 0.00305 2.08674 A24 2.22807 -0.00054 0.00000 -0.01393 -0.01419 2.21389 A25 1.86600 0.00065 0.00000 0.00529 0.00516 1.87116 A26 2.28965 -0.00001 0.00000 -0.00017 -0.00014 2.28952 A27 2.12706 -0.00061 0.00000 -0.00478 -0.00475 2.12231 A28 1.92354 -0.00190 0.00000 -0.00714 -0.00714 1.91640 A29 1.84999 0.00131 0.00000 0.00781 0.00778 1.85777 A30 2.13813 -0.00009 0.00000 0.00498 0.00488 2.14301 A31 1.15222 0.00067 0.00000 0.01975 0.01982 1.17204 A32 2.29445 -0.00117 0.00000 -0.01131 -0.01207 2.28238 A33 1.59381 0.00001 0.00000 -0.00526 -0.00550 1.58831 A34 1.89899 -0.00111 0.00000 -0.03775 -0.03826 1.86073 A35 1.83396 0.00066 0.00000 0.00629 0.00608 1.84004 A36 1.61677 0.00016 0.00000 0.02002 0.02023 1.63700 A37 1.65295 -0.00081 0.00000 0.00941 0.00952 1.66247 A38 1.89795 -0.00052 0.00000 -0.00514 -0.00526 1.89269 A39 2.20679 0.00023 0.00000 -0.00402 -0.00423 2.20256 A40 2.08812 0.00032 0.00000 -0.00662 -0.00700 2.08112 A41 1.97070 0.00030 0.00000 -0.00139 -0.00155 1.96915 A42 1.95324 0.00030 0.00000 0.00496 0.00469 1.95793 A43 1.84713 -0.00061 0.00000 0.00669 0.00670 1.85383 A44 1.94540 -0.00065 0.00000 -0.02907 -0.02911 1.91629 A45 1.88325 0.00066 0.00000 0.01383 0.01384 1.89709 A46 1.85618 0.00001 0.00000 0.00833 0.00844 1.86462 A47 1.95444 0.00028 0.00000 -0.00055 -0.00050 1.95394 A48 1.94518 -0.00061 0.00000 -0.01419 -0.01427 1.93091 A49 1.85839 -0.00044 0.00000 0.00522 0.00508 1.86347 A50 1.94743 0.00026 0.00000 -0.00832 -0.00858 1.93885 A51 1.89327 0.00009 0.00000 0.01343 0.01347 1.90674 A52 1.85958 0.00042 0.00000 0.00644 0.00652 1.86610 A53 1.85301 0.00077 0.00000 0.01208 0.01212 1.86513 D1 -1.22095 0.00086 0.00000 0.01505 0.01531 -1.20563 D2 1.64541 0.00115 0.00000 0.03240 0.03259 1.67800 D3 0.58367 -0.00045 0.00000 0.02781 0.02776 0.61143 D4 -2.83317 -0.00017 0.00000 0.04516 0.04505 -2.78812 D5 -2.95525 0.00011 0.00000 -0.00694 -0.00681 -2.96206 D6 -0.08890 0.00039 0.00000 0.01042 0.01047 -0.07842 D7 1.29385 -0.00029 0.00000 -0.03343 -0.03346 1.26039 D8 -3.06571 -0.00068 0.00000 -0.03179 -0.03170 -3.09741 D9 -0.97069 -0.00042 0.00000 -0.03508 -0.03499 -1.00568 D10 -0.82219 -0.00009 0.00000 -0.02972 -0.02971 -0.85190 D11 1.10144 -0.00049 0.00000 -0.02808 -0.02795 1.07349 D12 -3.08673 -0.00023 0.00000 -0.03137 -0.03124 -3.11797 D13 -2.88624 -0.00005 0.00000 -0.03126 -0.03124 -2.91748 D14 -0.96262 -0.00045 0.00000 -0.02962 -0.02948 -0.99210 D15 1.13240 -0.00019 0.00000 -0.03291 -0.03276 1.09964 D16 -0.46756 0.00033 0.00000 -0.03012 -0.03005 -0.49761 D17 -2.67961 0.00072 0.00000 0.00642 0.00666 -2.67294 D18 1.58885 0.00091 0.00000 -0.00988 -0.00979 1.57906 D19 1.24197 -0.00023 0.00000 -0.00830 -0.00834 1.23363 D20 -0.97007 0.00016 0.00000 0.02824 0.02837 -0.94170 D21 -2.98480 0.00035 0.00000 0.01194 0.01191 -2.97289 D22 3.05563 -0.00022 0.00000 0.00324 0.00319 3.05882 D23 0.84358 0.00017 0.00000 0.03978 0.03991 0.88349 D24 -1.17114 0.00036 0.00000 0.02347 0.02345 -1.14769 D25 -0.03073 -0.00037 0.00000 -0.01094 -0.01092 -0.04165 D26 2.85495 0.00010 0.00000 0.01369 0.01372 2.86867 D27 -2.89867 -0.00060 0.00000 -0.02763 -0.02758 -2.92624 D28 -0.01299 -0.00013 0.00000 -0.00300 -0.00294 -0.01593 D29 1.13254 0.00006 0.00000 0.00283 0.00269 1.13523 D30 -0.61060 0.00089 0.00000 -0.00375 -0.00374 -0.61435 D31 2.93921 0.00033 0.00000 0.02862 0.02869 2.96789 D32 -1.75025 -0.00044 0.00000 -0.02280 -0.02289 -1.77315 D33 2.78979 0.00039 0.00000 -0.02938 -0.02932 2.76047 D34 0.05641 -0.00017 0.00000 0.00299 0.00311 0.05952 D35 -2.70129 -0.00037 0.00000 -0.03204 -0.03193 -2.73323 D36 -0.72440 -0.00014 0.00000 -0.03017 -0.03005 -0.75445 D37 1.50574 -0.00071 0.00000 -0.03901 -0.03886 1.46688 D38 -0.59781 -0.00058 0.00000 -0.03141 -0.03137 -0.62919 D39 1.37909 -0.00035 0.00000 -0.02954 -0.02949 1.34959 D40 -2.67396 -0.00093 0.00000 -0.03838 -0.03830 -2.71227 D41 1.46850 -0.00067 0.00000 -0.03758 -0.03753 1.43096 D42 -2.83779 -0.00044 0.00000 -0.03571 -0.03565 -2.87344 D43 -0.60765 -0.00102 0.00000 -0.04455 -0.04446 -0.65211 D44 0.65538 -0.00082 0.00000 -0.00027 -0.00025 0.65513 D45 2.85073 -0.00074 0.00000 -0.02283 -0.02282 2.82791 D46 -1.41128 -0.00081 0.00000 -0.01948 -0.01954 -1.43082 D47 -1.09248 0.00018 0.00000 -0.00408 -0.00396 -1.09644 D48 1.10287 0.00026 0.00000 -0.02664 -0.02653 1.07634 D49 3.12404 0.00019 0.00000 -0.02330 -0.02325 3.10079 D50 -2.88442 -0.00017 0.00000 -0.02918 -0.02901 -2.91343 D51 -0.68907 -0.00009 0.00000 -0.05174 -0.05158 -0.74065 D52 1.33211 -0.00016 0.00000 -0.04839 -0.04831 1.28380 D53 1.97377 0.00071 0.00000 -0.01030 -0.01058 1.96319 D54 -1.13439 -0.00040 0.00000 -0.02205 -0.02226 -1.15664 D55 0.00316 0.00046 0.00000 -0.01874 -0.01884 -0.01569 D56 -3.10500 -0.00066 0.00000 -0.03049 -0.03052 -3.13551 D57 -2.71488 -0.00002 0.00000 0.01053 0.01061 -2.70427 D58 0.46015 -0.00113 0.00000 -0.00122 -0.00107 0.45909 D59 -0.30734 0.00061 0.00000 0.02986 0.03014 -0.27720 D60 -2.02031 0.00035 0.00000 0.00701 0.00720 -2.01311 D61 1.57293 0.00021 0.00000 0.04586 0.04600 1.61893 D62 1.62264 -0.00014 0.00000 0.03491 0.03503 1.65767 D63 -0.09032 -0.00040 0.00000 0.01206 0.01208 -0.07824 D64 -2.78027 -0.00054 0.00000 0.05091 0.05089 -2.72938 D65 -1.98836 0.00072 0.00000 0.00837 0.00866 -1.97971 D66 2.58186 0.00046 0.00000 -0.01448 -0.01429 2.56757 D67 -0.10809 0.00032 0.00000 0.02437 0.02451 -0.08358 D68 0.09157 -0.00035 0.00000 0.01850 0.01852 0.11009 D69 -3.07965 0.00064 0.00000 0.02900 0.02892 -3.05073 D70 -0.14388 0.00008 0.00000 -0.01182 -0.01180 -0.15568 D71 2.96395 0.00142 0.00000 0.02844 0.02888 2.99283 D72 -1.61318 0.00047 0.00000 -0.00866 -0.00859 -1.62176 D73 -1.72014 -0.00033 0.00000 -0.01354 -0.01337 -1.73352 D74 0.14552 0.00036 0.00000 -0.00023 -0.00027 0.14525 D75 2.87125 0.00048 0.00000 -0.03524 -0.03513 2.83613 D76 1.45944 -0.00187 0.00000 -0.05935 -0.05905 1.40039 D77 -2.95808 -0.00118 0.00000 -0.04604 -0.04595 -3.00403 D78 -0.23234 -0.00106 0.00000 -0.08106 -0.08081 -0.31315 D79 1.28690 0.00093 0.00000 0.01799 0.01794 1.30484 D80 -2.27055 0.00105 0.00000 -0.01702 -0.01692 -2.28747 D81 2.16040 0.00108 0.00000 0.00008 0.00011 2.16051 D82 0.29385 -0.00028 0.00000 -0.00872 -0.00864 0.28521 D83 -2.06287 0.00143 0.00000 0.02071 0.02020 -2.04267 D84 -0.12298 0.00000 0.00000 0.01642 0.01646 -0.10652 D85 -2.31710 0.00040 0.00000 0.04222 0.04222 -2.27488 D86 1.92286 -0.00032 0.00000 0.03091 0.03096 1.95382 D87 2.09323 0.00011 0.00000 -0.00197 -0.00185 2.09138 D88 -0.10089 0.00051 0.00000 0.02383 0.02392 -0.07697 D89 -2.14412 -0.00021 0.00000 0.01251 0.01266 -2.13145 D90 -2.15810 0.00016 0.00000 0.00023 0.00021 -2.15789 D91 1.93097 0.00055 0.00000 0.02603 0.02597 1.95694 D92 -0.11225 -0.00017 0.00000 0.01471 0.01472 -0.09754 D93 0.53204 0.00096 0.00000 -0.01803 -0.01815 0.51389 D94 -1.69364 0.00084 0.00000 0.00337 0.00325 -1.69039 D95 2.54124 0.00039 0.00000 -0.00266 -0.00267 2.53856 Item Value Threshold Converged? Maximum Force 0.005285 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.095513 0.001800 NO RMS Displacement 0.023826 0.001200 NO Predicted change in Energy=-1.685181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456351 0.718097 -0.659971 2 6 0 0.045580 0.171113 0.530563 3 6 0 -0.074155 -1.215539 0.628800 4 6 0 0.173976 -1.981028 -0.478608 5 6 0 2.403792 -1.453983 -0.642869 6 6 0 2.718078 -1.705155 -2.069507 7 8 0 2.994453 -0.463843 -2.657914 8 6 0 3.017238 0.528709 -1.678428 9 6 0 2.521582 -0.101841 -0.429849 10 6 0 0.033771 0.076471 -1.974504 11 6 0 -0.209725 -1.458011 -1.847625 12 1 0 0.713485 1.759777 -0.709950 13 1 0 0.051154 0.766446 1.423298 14 1 0 -0.144517 -1.671968 1.597467 15 1 0 0.243067 -3.047939 -0.379127 16 1 0 2.553341 -2.227152 0.071068 17 8 0 2.739301 -2.714638 -2.702280 18 8 0 3.374678 1.642966 -1.897902 19 1 0 2.711347 0.372600 0.502149 20 1 0 0.738310 0.269923 -2.766648 21 1 0 -0.897706 0.553960 -2.258995 22 1 0 0.312194 -1.999090 -2.621251 23 1 0 -1.267100 -1.664230 -1.976447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373060 0.000000 3 C 2.383551 1.395275 0.000000 4 C 2.719909 2.380467 1.368903 0.000000 5 C 2.917319 3.095002 2.795392 2.297136 0.000000 6 C 3.601993 4.174086 3.913714 3.013225 1.482282 7 O 3.439581 4.389237 4.558935 3.873799 2.321565 8 C 2.762475 3.719982 4.233487 3.977749 2.319433 9 C 2.233928 2.669734 3.016440 3.007486 1.373877 10 C 1.522582 2.506881 2.908286 2.547678 3.119702 11 C 2.567027 2.893960 2.491958 1.514920 2.877833 12 H 1.074110 2.123398 3.356357 3.786582 3.631788 13 H 2.122859 1.073046 2.138970 3.343792 3.838522 14 H 3.342077 2.138076 1.073124 2.122980 3.400074 15 H 3.782512 3.350946 2.115240 1.073765 2.697960 16 H 3.688669 3.500240 2.870220 2.454404 1.062950 17 O 4.600713 5.102447 4.610740 3.473297 2.437825 18 O 3.302194 4.375693 5.142929 5.039070 3.479773 19 H 2.560254 2.673522 3.208932 3.597179 2.177627 20 H 2.172199 3.370643 3.794175 3.258892 3.202517 21 H 2.101735 2.969511 3.485502 3.277872 4.188506 22 H 3.354178 3.835987 3.365420 2.147172 2.930173 23 H 3.221627 3.372939 2.900303 2.102519 3.911276 6 7 8 9 10 6 C 0.000000 7 O 1.401236 0.000000 8 C 2.287485 1.394658 0.000000 9 C 2.301674 2.306279 1.483988 0.000000 10 C 3.223154 3.086200 3.032039 2.933761 0.000000 11 C 2.946582 3.451332 3.793280 3.362933 1.558853 12 H 4.227593 3.733880 2.785813 2.610228 2.212380 13 H 5.041923 5.180049 4.298241 3.207973 3.467192 14 H 4.652124 5.424110 5.056795 3.699107 3.980930 15 H 3.284225 4.409144 4.709206 3.724741 3.514395 16 H 2.209453 3.278900 3.297076 2.183775 3.979859 17 O 1.191599 2.265646 3.412451 3.469589 3.954724 18 O 3.416209 2.271747 1.190588 2.434606 3.690723 19 H 3.306135 3.281125 2.207455 1.062886 3.659360 20 H 2.882086 2.374956 2.538643 2.962920 1.077632 21 H 4.267716 4.042766 3.957838 3.932859 1.084703 22 H 2.485779 3.090767 3.820464 3.644611 2.191747 23 H 3.986475 4.479527 4.822173 4.380312 2.173088 11 12 13 14 15 11 C 0.000000 12 H 3.535644 0.000000 13 H 3.964241 2.444613 0.000000 14 H 3.452346 4.223413 2.452445 0.000000 15 H 2.211194 4.841990 4.223163 2.439353 0.000000 16 H 3.450724 4.459894 4.129297 3.149058 2.492736 17 O 3.317574 5.300349 6.030296 5.281231 3.426268 18 O 4.739888 2.916646 4.779588 5.965830 5.841083 19 H 4.171959 2.717517 2.842580 3.679123 4.309193 20 H 2.174656 2.539742 4.274852 4.857554 4.117490 21 H 2.165773 2.539581 3.808512 4.516011 4.220065 22 H 1.078732 4.235940 4.906598 4.255958 2.476283 23 H 1.084972 4.153379 4.382265 3.746080 2.597439 16 17 18 19 20 16 H 0.000000 17 O 2.822000 0.000000 18 O 4.419191 4.476544 0.000000 19 H 2.639982 4.449740 2.795368 0.000000 20 H 4.193131 3.593843 3.096838 3.819484 0.000000 21 H 5.007345 4.909995 4.423753 4.547755 1.736357 22 H 3.510460 2.531684 4.813171 4.597442 2.313252 23 H 4.370923 4.204930 5.699985 5.110789 2.896038 21 22 23 21 H 0.000000 22 H 2.848360 0.000000 23 H 2.266419 1.738411 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034360 1.414876 0.457230 2 6 0 2.072953 1.229406 -0.421531 3 6 0 2.412416 -0.070484 -0.798152 4 6 0 1.731627 -1.119577 -0.241533 5 6 0 -0.306770 -0.603842 -1.166621 6 6 0 -1.278614 -1.252975 -0.254861 7 8 0 -1.985071 -0.231241 0.393553 8 6 0 -1.630018 1.004745 -0.146214 9 6 0 -0.478360 0.754100 -1.047923 10 6 0 0.795376 0.405500 1.571816 11 6 0 1.274137 -1.030641 1.199916 12 1 0 0.650612 2.402850 0.631463 13 1 0 2.451187 2.059863 -0.986073 14 1 0 3.036308 -0.225164 -1.657470 15 1 0 1.869156 -2.108398 -0.636867 16 1 0 0.042106 -1.129902 -2.021845 17 8 0 -1.488546 -2.402492 -0.021520 18 8 0 -2.196213 2.015188 0.129338 19 1 0 -0.218857 1.485453 -1.774219 20 1 0 -0.236569 0.377552 1.881010 21 1 0 1.369304 0.753565 2.423895 22 1 0 0.505209 -1.760179 1.400379 23 1 0 2.127534 -1.293923 1.816001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2155533 0.8812220 0.6741981 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.0567051629 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.010010 0.002907 0.013474 Ang= 1.95 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601920220 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001454458 0.001873897 0.001307777 2 6 0.000804733 0.001534711 -0.000642481 3 6 0.000335111 -0.002001185 -0.000476803 4 6 -0.002338564 -0.001124864 0.000017277 5 6 0.003035255 0.000334874 0.000894177 6 6 -0.002367332 -0.001092105 -0.001287693 7 8 0.001929589 -0.000173145 0.002327261 8 6 -0.001376803 -0.000826836 0.000156190 9 6 -0.000582231 -0.001143455 -0.002807167 10 6 0.001004988 -0.001677456 -0.000560605 11 6 0.001194698 0.000472775 0.000179177 12 1 -0.000146530 0.000198264 0.000248313 13 1 -0.000105561 0.000175027 0.000005986 14 1 0.000248918 0.000062345 -0.000022359 15 1 0.000553966 -0.000146892 -0.000386050 16 1 -0.000094042 0.000038445 0.000430067 17 8 0.000267404 -0.000270613 0.000416476 18 8 -0.000780315 0.000515608 -0.001080976 19 1 -0.000489277 0.000858822 0.000209762 20 1 0.000647722 0.002590302 0.000865963 21 1 0.000547476 0.000223437 0.000255728 22 1 -0.000827018 -0.000637111 -0.000362748 23 1 -0.000007729 0.000215154 0.000312728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003035255 RMS 0.001086663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001890814 RMS 0.000416881 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01560 0.00081 0.01125 0.01805 0.02007 Eigenvalues --- 0.02069 0.02293 0.02325 0.02968 0.03092 Eigenvalues --- 0.03486 0.03585 0.03798 0.03910 0.04391 Eigenvalues --- 0.04585 0.04838 0.05159 0.05319 0.06209 Eigenvalues --- 0.06457 0.07066 0.07155 0.07332 0.08075 Eigenvalues --- 0.08250 0.08666 0.09375 0.09965 0.10460 Eigenvalues --- 0.11503 0.11728 0.12880 0.14107 0.15387 Eigenvalues --- 0.15652 0.17647 0.18858 0.19517 0.23309 Eigenvalues --- 0.24131 0.25015 0.25978 0.28401 0.30485 Eigenvalues --- 0.32554 0.35405 0.35608 0.35726 0.36419 Eigenvalues --- 0.36422 0.36870 0.36965 0.36968 0.36977 Eigenvalues --- 0.38154 0.39993 0.41911 0.43704 0.44343 Eigenvalues --- 0.44660 1.11238 1.112621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D75 1 0.43096 0.40554 0.30236 -0.17217 0.16631 D78 D4 D33 D61 D23 1 0.15850 -0.15648 0.13650 -0.13633 -0.13279 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06276 -0.06420 -0.00014 -0.01560 2 R2 -0.23536 0.43096 -0.00093 0.00081 3 R3 0.02181 -0.01304 0.00066 0.01125 4 R4 0.00236 0.00027 0.00004 0.01805 5 R5 -0.04409 0.06842 -0.00052 0.02007 6 R6 -0.00068 0.00090 0.00097 0.02069 7 R7 0.06439 -0.05791 -0.00070 0.02293 8 R8 -0.00069 0.00116 -0.00007 0.02325 9 R9 -0.29162 0.40554 0.00009 0.02968 10 R10 0.01091 -0.00980 -0.00028 0.03092 11 R11 0.00243 -0.00072 -0.00019 0.03486 12 R12 0.00463 0.00573 0.00051 0.03585 13 R13 0.07060 -0.07338 0.00124 0.03798 14 R14 0.00673 -0.00182 -0.00021 0.03910 15 R15 -0.01211 -0.00868 -0.00127 0.04391 16 R16 -0.00003 -0.00036 -0.00065 0.04585 17 R17 -0.00197 0.00239 0.00044 0.04838 18 R18 0.00084 -0.00992 -0.00013 0.05159 19 R19 0.00025 -0.00068 -0.00067 0.05319 20 R20 0.22759 0.30236 -0.00116 0.06209 21 R21 0.00675 -0.00197 -0.00103 0.06457 22 R22 0.00850 0.00598 -0.00005 0.07066 23 R23 0.01113 0.00400 -0.00008 0.07155 24 R24 -0.00109 0.00147 -0.00075 0.07332 25 R25 0.00106 0.00007 -0.00003 0.08075 26 R26 -0.00192 0.00104 0.00047 0.08250 27 A1 0.05257 -0.06673 -0.00059 0.08666 28 A2 -0.04121 0.02454 -0.00043 0.09375 29 A3 -0.01074 0.00973 -0.00023 0.09965 30 A4 0.07779 -0.01557 0.00137 0.10460 31 A5 0.01794 -0.05257 -0.00116 0.11503 32 A6 -0.01022 0.02213 0.00024 0.11728 33 A7 -0.01544 0.01485 -0.00050 0.12880 34 A8 0.00352 -0.00670 0.00059 0.14107 35 A9 0.02100 -0.01800 -0.00004 0.15387 36 A10 -0.01610 0.01515 -0.00016 0.15652 37 A11 0.02023 -0.01971 0.00127 0.17647 38 A12 0.00223 -0.00515 0.00016 0.18858 39 A13 0.05431 -0.03103 0.00179 0.19517 40 A14 -0.03508 0.02328 0.00011 0.23309 41 A15 -0.01647 0.01273 -0.00138 0.24131 42 A16 0.04997 -0.05225 0.00070 0.25015 43 A17 0.02942 -0.05390 0.00024 0.25978 44 A18 -0.00604 0.02267 -0.00060 0.28401 45 A19 0.01455 -0.03027 0.00007 0.30485 46 A20 0.02670 -0.01399 0.00003 0.32554 47 A21 0.10444 -0.07378 -0.00006 0.35405 48 A22 -0.00735 0.01114 0.00015 0.35608 49 A23 -0.02423 0.01846 -0.00044 0.35726 50 A24 -0.04494 0.03093 0.00002 0.36419 51 A25 0.00373 -0.00292 0.00020 0.36422 52 A26 -0.00457 0.00043 0.00000 0.36870 53 A27 0.00086 0.00237 -0.00024 0.36965 54 A28 0.01389 -0.01976 -0.00005 0.36968 55 A29 0.00803 0.00507 0.00051 0.36977 56 A30 -0.01496 -0.01128 0.00026 0.38154 57 A31 0.09489 -0.07457 0.00048 0.39993 58 A32 0.00690 0.00616 -0.00031 0.41911 59 A33 -0.01185 0.02591 -0.00039 0.43704 60 A34 -0.06656 0.02610 -0.00155 0.44343 61 A35 -0.00931 -0.02848 0.00186 0.44660 62 A36 0.05820 -0.06262 0.00044 1.11238 63 A37 0.11058 -0.04477 0.00009 1.11262 64 A38 -0.01592 0.00243 0.000001000.00000 65 A39 -0.04566 0.03412 0.000001000.00000 66 A40 -0.01763 0.02890 0.000001000.00000 67 A41 -0.01968 0.01323 0.000001000.00000 68 A42 -0.02105 -0.00093 0.000001000.00000 69 A43 0.01754 -0.01174 0.000001000.00000 70 A44 0.04321 0.04344 0.000001000.00000 71 A45 -0.00711 -0.02426 0.000001000.00000 72 A46 -0.01380 -0.02547 0.000001000.00000 73 A47 -0.00486 0.01786 0.000001000.00000 74 A48 -0.00393 0.01025 0.000001000.00000 75 A49 0.00403 -0.01945 0.000001000.00000 76 A50 0.00713 0.01519 0.000001000.00000 77 A51 -0.00324 -0.02266 0.000001000.00000 78 A52 0.00098 -0.00434 0.000001000.00000 79 A53 -0.08218 -0.02136 0.000001000.00000 80 D1 0.01650 -0.05729 0.000001000.00000 81 D2 0.05900 -0.10271 0.000001000.00000 82 D3 0.13131 -0.11106 0.000001000.00000 83 D4 0.17381 -0.15648 0.000001000.00000 84 D5 -0.03390 0.04194 0.000001000.00000 85 D6 0.00860 -0.00348 0.000001000.00000 86 D7 -0.04667 0.08775 0.000001000.00000 87 D8 -0.04646 0.06542 0.000001000.00000 88 D9 -0.04164 0.07988 0.000001000.00000 89 D10 -0.03019 0.08178 0.000001000.00000 90 D11 -0.02999 0.05946 0.000001000.00000 91 D12 -0.02517 0.07391 0.000001000.00000 92 D13 -0.04537 0.07822 0.000001000.00000 93 D14 -0.04517 0.05589 0.000001000.00000 94 D15 -0.04035 0.07035 0.000001000.00000 95 D16 -0.17974 0.07902 0.000001000.00000 96 D17 -0.20547 0.01115 0.000001000.00000 97 D18 -0.18831 0.04928 0.000001000.00000 98 D19 -0.08153 -0.00274 0.000001000.00000 99 D20 -0.10725 -0.07061 0.000001000.00000 100 D21 -0.09009 -0.03247 0.000001000.00000 101 D22 -0.02134 -0.06492 0.000001000.00000 102 D23 -0.04707 -0.13279 0.000001000.00000 103 D24 -0.02990 -0.09466 0.000001000.00000 104 D25 0.02922 0.02496 0.000001000.00000 105 D26 0.06005 -0.02237 0.000001000.00000 106 D27 -0.01052 0.06853 0.000001000.00000 107 D28 0.02031 0.02120 0.000001000.00000 108 D29 -0.04508 0.01227 0.000001000.00000 109 D30 -0.12830 0.08682 0.000001000.00000 110 D31 0.01863 -0.06697 0.000001000.00000 111 D32 -0.07859 0.06195 0.000001000.00000 112 D33 -0.16181 0.13650 0.000001000.00000 113 D34 -0.01488 -0.01729 0.000001000.00000 114 D35 -0.03918 0.08502 0.000001000.00000 115 D36 -0.03028 0.07846 0.000001000.00000 116 D37 -0.03934 0.08468 0.000001000.00000 117 D38 -0.05598 0.09357 0.000001000.00000 118 D39 -0.04708 0.08701 0.000001000.00000 119 D40 -0.05615 0.09323 0.000001000.00000 120 D41 -0.04346 0.09259 0.000001000.00000 121 D42 -0.03457 0.08603 0.000001000.00000 122 D43 -0.04363 0.09225 0.000001000.00000 123 D44 0.06467 -0.10646 0.000001000.00000 124 D45 0.06746 -0.06588 0.000001000.00000 125 D46 0.06886 -0.07672 0.000001000.00000 126 D47 -0.02109 -0.04407 0.000001000.00000 127 D48 -0.01830 -0.00349 0.000001000.00000 128 D49 -0.01690 -0.01433 0.000001000.00000 129 D50 -0.07997 0.04009 0.000001000.00000 130 D51 -0.07718 0.08067 0.000001000.00000 131 D52 -0.07577 0.06983 0.000001000.00000 132 D53 0.03733 -0.01080 0.000001000.00000 133 D54 0.03606 -0.00416 0.000001000.00000 134 D55 0.00386 0.01391 0.000001000.00000 135 D56 0.00258 0.02054 0.000001000.00000 136 D57 0.16255 -0.11046 0.000001000.00000 137 D58 0.16128 -0.10382 0.000001000.00000 138 D59 0.03556 -0.06957 0.000001000.00000 139 D60 -0.01991 0.00982 0.000001000.00000 140 D61 0.15232 -0.13633 0.000001000.00000 141 D62 0.06093 -0.10541 0.000001000.00000 142 D63 0.00546 -0.02602 0.000001000.00000 143 D64 0.17769 -0.17217 0.000001000.00000 144 D65 -0.10461 0.02590 0.000001000.00000 145 D66 -0.16008 0.10529 0.000001000.00000 146 D67 0.01215 -0.04086 0.000001000.00000 147 D68 -0.01107 0.00320 0.000001000.00000 148 D69 -0.01003 -0.00268 0.000001000.00000 149 D70 0.01233 -0.01845 0.000001000.00000 150 D71 0.01694 -0.01150 0.000001000.00000 151 D72 -0.00291 -0.02018 0.000001000.00000 152 D73 -0.02159 0.08284 0.000001000.00000 153 D74 -0.01273 0.02960 0.000001000.00000 154 D75 -0.18023 0.16631 0.000001000.00000 155 D76 -0.02682 0.07503 0.000001000.00000 156 D77 -0.01797 0.02179 0.000001000.00000 157 D78 -0.18546 0.15850 0.000001000.00000 158 D79 0.08215 -0.04100 0.000001000.00000 159 D80 -0.08535 0.09571 0.000001000.00000 160 D81 -0.17637 0.02030 0.000001000.00000 161 D82 -0.17947 0.01756 0.000001000.00000 162 D83 -0.16155 -0.00818 0.000001000.00000 163 D84 0.07930 0.02139 0.000001000.00000 164 D85 0.08270 -0.01664 0.000001000.00000 165 D86 0.07924 -0.00636 0.000001000.00000 166 D87 0.07052 0.06399 0.000001000.00000 167 D88 0.07392 0.02595 0.000001000.00000 168 D89 0.07046 0.03623 0.000001000.00000 169 D90 0.07400 0.04379 0.000001000.00000 170 D91 0.07740 0.00576 0.000001000.00000 171 D92 0.07395 0.01604 0.000001000.00000 172 D93 0.08765 0.07513 0.000001000.00000 173 D94 0.09591 0.02500 0.000001000.00000 174 D95 0.08922 0.04517 0.000001000.00000 RFO step: Lambda0=1.315609394D-06 Lambda=-8.76704762D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04582412 RMS(Int)= 0.00162499 Iteration 2 RMS(Cart)= 0.00185796 RMS(Int)= 0.00070762 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00070761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59471 -0.00084 0.00000 -0.00161 -0.00146 2.59325 R2 4.22151 0.00006 0.00000 0.00290 0.00286 4.22437 R3 2.87726 0.00005 0.00000 -0.00144 -0.00187 2.87540 R4 2.02977 0.00015 0.00000 0.00065 0.00065 2.03043 R5 2.63669 0.00189 0.00000 0.00673 0.00705 2.64374 R6 2.02776 0.00010 0.00000 0.00055 0.00055 2.02831 R7 2.58685 -0.00037 0.00000 -0.00192 -0.00176 2.58509 R8 2.02791 -0.00006 0.00000 -0.00068 -0.00068 2.02723 R9 4.34096 0.00074 0.00000 0.00200 0.00128 4.34224 R10 2.86278 0.00013 0.00000 0.00082 0.00145 2.86423 R11 2.02912 0.00015 0.00000 0.00125 0.00125 2.03037 R12 2.80111 -0.00034 0.00000 -0.00154 -0.00231 2.79880 R13 2.59625 0.00050 0.00000 0.00323 0.00310 2.59935 R14 2.00868 0.00025 0.00000 0.00118 0.00118 2.00986 R15 2.64795 0.00016 0.00000 -0.00361 -0.00469 2.64326 R16 2.25180 0.00001 0.00000 0.00020 0.00020 2.25199 R17 2.63552 -0.00038 0.00000 -0.00124 -0.00118 2.63434 R18 2.80433 -0.00073 0.00000 -0.00638 -0.00614 2.79819 R19 2.24989 0.00045 0.00000 0.00017 0.00017 2.25006 R20 4.79734 -0.00121 0.00000 0.05713 0.05756 4.85490 R21 2.00856 0.00048 0.00000 0.00124 0.00124 2.00981 R22 2.94581 0.00097 0.00000 0.00727 0.00783 2.95364 R23 2.03643 -0.00017 0.00000 0.00237 0.00328 2.03971 R24 2.04979 -0.00044 0.00000 -0.00134 -0.00134 2.04845 R25 2.03851 0.00018 0.00000 0.00128 0.00128 2.03978 R26 2.05030 -0.00007 0.00000 -0.00061 -0.00061 2.04969 A1 1.61185 -0.00010 0.00000 0.00261 0.00311 1.61496 A2 2.09172 -0.00003 0.00000 -0.00734 -0.00718 2.08454 A3 2.09244 0.00004 0.00000 0.00010 0.00019 2.09263 A4 1.76282 -0.00049 0.00000 0.00287 0.00162 1.76444 A5 1.71069 0.00033 0.00000 -0.00174 -0.00121 1.70948 A6 2.02078 0.00010 0.00000 0.00554 0.00538 2.02617 A7 2.07445 -0.00013 0.00000 0.00504 0.00468 2.07913 A8 2.09300 -0.00005 0.00000 -0.00249 -0.00229 2.09071 A9 2.08662 0.00020 0.00000 -0.00068 -0.00054 2.08608 A10 2.07514 0.00041 0.00000 0.00301 0.00264 2.07778 A11 2.08504 -0.00022 0.00000 -0.00122 -0.00104 2.08401 A12 2.09934 -0.00019 0.00000 -0.00373 -0.00361 2.09573 A13 1.67649 -0.00034 0.00000 -0.00471 -0.00407 1.67242 A14 2.08529 -0.00026 0.00000 0.00798 0.00763 2.09291 A15 2.08558 0.00009 0.00000 0.00453 0.00449 2.09007 A16 1.67300 0.00005 0.00000 -0.01658 -0.01768 1.65533 A17 1.74379 -0.00004 0.00000 0.00610 0.00617 1.74997 A18 2.02981 0.00031 0.00000 -0.00598 -0.00557 2.02424 A19 1.80880 -0.00043 0.00000 -0.02480 -0.02577 1.78303 A20 1.87333 -0.00034 0.00000 0.00135 0.00066 1.87399 A21 1.49237 0.00029 0.00000 0.01736 0.01841 1.51078 A22 1.87320 0.00033 0.00000 0.00197 0.00261 1.87581 A23 2.08674 -0.00021 0.00000 0.00250 0.00228 2.08902 A24 2.21389 0.00008 0.00000 -0.00299 -0.00324 2.21065 A25 1.87116 -0.00095 0.00000 -0.00629 -0.00684 1.86432 A26 2.28952 0.00002 0.00000 -0.00020 -0.00012 2.28940 A27 2.12231 0.00094 0.00000 0.00704 0.00713 2.12944 A28 1.91640 0.00107 0.00000 0.00784 0.00871 1.92511 A29 1.85777 -0.00051 0.00000 -0.00389 -0.00457 1.85320 A30 2.14301 -0.00009 0.00000 0.00045 0.00080 2.14381 A31 1.17204 0.00080 0.00000 0.06802 0.06933 1.24137 A32 2.28238 0.00061 0.00000 0.00335 0.00362 2.28600 A33 1.58831 0.00016 0.00000 0.02621 0.02437 1.61269 A34 1.86073 -0.00089 0.00000 -0.08610 -0.08564 1.77509 A35 1.84004 0.00076 0.00000 0.01521 0.01464 1.85467 A36 1.63700 0.00000 0.00000 0.01011 0.00972 1.64672 A37 1.66247 -0.00073 0.00000 -0.02712 -0.02661 1.63586 A38 1.89269 0.00013 0.00000 0.00117 0.00078 1.89347 A39 2.20256 0.00000 0.00000 0.00675 0.00667 2.20924 A40 2.08112 -0.00013 0.00000 -0.00585 -0.00522 2.07590 A41 1.96915 0.00035 0.00000 0.00062 -0.00056 1.96859 A42 1.95793 -0.00007 0.00000 0.00320 0.00110 1.95902 A43 1.85383 -0.00054 0.00000 -0.01866 -0.01781 1.83602 A44 1.91629 0.00007 0.00000 0.01925 0.02196 1.93824 A45 1.89709 0.00015 0.00000 0.00129 0.00091 1.89800 A46 1.86462 0.00001 0.00000 -0.00772 -0.00806 1.85656 A47 1.95394 -0.00002 0.00000 0.01007 0.00858 1.96252 A48 1.93091 0.00000 0.00000 0.00081 0.00078 1.93169 A49 1.86347 -0.00007 0.00000 -0.00942 -0.00880 1.85467 A50 1.93885 0.00037 0.00000 0.01725 0.01786 1.95671 A51 1.90674 -0.00013 0.00000 -0.00780 -0.00765 1.89909 A52 1.86610 -0.00018 0.00000 -0.01335 -0.01353 1.85258 A53 1.86513 0.00002 0.00000 -0.04296 -0.04547 1.81965 D1 -1.20563 0.00024 0.00000 -0.00740 -0.00674 -1.21237 D2 1.67800 0.00035 0.00000 0.00064 0.00139 1.67939 D3 0.61143 -0.00039 0.00000 -0.00384 -0.00434 0.60709 D4 -2.78812 -0.00029 0.00000 0.00420 0.00379 -2.78433 D5 -2.96206 -0.00009 0.00000 -0.00694 -0.00721 -2.96927 D6 -0.07842 0.00002 0.00000 0.00110 0.00092 -0.07751 D7 1.26039 -0.00034 0.00000 -0.05106 -0.05147 1.20892 D8 -3.09741 -0.00007 0.00000 -0.04398 -0.04477 3.14100 D9 -1.00568 -0.00029 0.00000 -0.05195 -0.05215 -1.05783 D10 -0.85190 -0.00021 0.00000 -0.04461 -0.04511 -0.89700 D11 1.07349 0.00006 0.00000 -0.03754 -0.03841 1.03507 D12 -3.11797 -0.00016 0.00000 -0.04550 -0.04579 3.11943 D13 -2.91748 -0.00028 0.00000 -0.05069 -0.05085 -2.96833 D14 -0.99210 -0.00001 0.00000 -0.04361 -0.04415 -1.03625 D15 1.09964 -0.00023 0.00000 -0.05158 -0.05153 1.04811 D16 -0.49761 0.00036 0.00000 -0.05769 -0.05723 -0.55484 D17 -2.67294 0.00005 0.00000 -0.08652 -0.08728 -2.76022 D18 1.57906 0.00040 0.00000 -0.06775 -0.06771 1.51135 D19 1.23363 -0.00007 0.00000 -0.05495 -0.05463 1.17899 D20 -0.94170 -0.00038 0.00000 -0.08378 -0.08469 -1.02639 D21 -2.97289 -0.00003 0.00000 -0.06500 -0.06511 -3.03800 D22 3.05882 0.00007 0.00000 -0.05358 -0.05337 3.00545 D23 0.88349 -0.00023 0.00000 -0.08240 -0.08342 0.80007 D24 -1.14769 0.00011 0.00000 -0.06363 -0.06385 -1.21154 D25 -0.04165 -0.00002 0.00000 0.02626 0.02651 -0.01514 D26 2.86867 0.00000 0.00000 0.01642 0.01658 2.88524 D27 -2.92624 -0.00009 0.00000 0.01853 0.01867 -2.90757 D28 -0.01593 -0.00006 0.00000 0.00869 0.00874 -0.00719 D29 1.13523 0.00014 0.00000 -0.00572 -0.00623 1.12900 D30 -0.61435 0.00034 0.00000 0.01476 0.01532 -0.59903 D31 2.96789 -0.00009 0.00000 -0.00024 -0.00029 2.96761 D32 -1.77315 0.00012 0.00000 0.00385 0.00342 -1.76973 D33 2.76047 0.00032 0.00000 0.02433 0.02497 2.78543 D34 0.05952 -0.00011 0.00000 0.00933 0.00936 0.06888 D35 -2.73323 -0.00035 0.00000 -0.03878 -0.03894 -2.77217 D36 -0.75445 -0.00031 0.00000 -0.04707 -0.04706 -0.80151 D37 1.46688 -0.00018 0.00000 -0.04428 -0.04412 1.42276 D38 -0.62919 -0.00068 0.00000 -0.03453 -0.03498 -0.66417 D39 1.34959 -0.00063 0.00000 -0.04282 -0.04310 1.30649 D40 -2.71227 -0.00051 0.00000 -0.04002 -0.04016 -2.75242 D41 1.43096 -0.00035 0.00000 -0.04363 -0.04394 1.38702 D42 -2.87344 -0.00031 0.00000 -0.05193 -0.05206 -2.92550 D43 -0.65211 -0.00018 0.00000 -0.04913 -0.04912 -0.70123 D44 0.65513 -0.00035 0.00000 -0.07587 -0.07639 0.57874 D45 2.82791 0.00011 0.00000 -0.04539 -0.04583 2.78208 D46 -1.43082 -0.00014 0.00000 -0.06615 -0.06635 -1.49717 D47 -1.09644 0.00007 0.00000 -0.06220 -0.06259 -1.15904 D48 1.07634 0.00054 0.00000 -0.03171 -0.03204 1.04430 D49 3.10079 0.00029 0.00000 -0.05248 -0.05256 3.04823 D50 -2.91343 0.00002 0.00000 -0.05889 -0.05903 -2.97245 D51 -0.74065 0.00048 0.00000 -0.02841 -0.02847 -0.76911 D52 1.28380 0.00023 0.00000 -0.04917 -0.04899 1.23482 D53 1.96319 0.00028 0.00000 -0.01623 -0.01746 1.94572 D54 -1.15664 -0.00042 0.00000 -0.04681 -0.04726 -1.20390 D55 -0.01569 0.00072 0.00000 -0.00750 -0.00790 -0.02358 D56 -3.13551 0.00002 0.00000 -0.03807 -0.03769 3.10998 D57 -2.70427 0.00031 0.00000 -0.00942 -0.01013 -2.71440 D58 0.45909 -0.00039 0.00000 -0.03999 -0.03992 0.41916 D59 -0.27720 0.00047 0.00000 0.05333 0.05393 -0.22327 D60 -2.01311 0.00014 0.00000 0.03591 0.03718 -1.97593 D61 1.61893 0.00015 0.00000 0.03348 0.03420 1.65313 D62 1.65767 -0.00003 0.00000 0.02652 0.02604 1.68371 D63 -0.07824 -0.00036 0.00000 0.00910 0.00929 -0.06895 D64 -2.72938 -0.00035 0.00000 0.00668 0.00630 -2.72308 D65 -1.97971 0.00034 0.00000 0.03064 0.03051 -1.94920 D66 2.56757 0.00000 0.00000 0.01322 0.01376 2.58133 D67 -0.08358 0.00001 0.00000 0.01079 0.01077 -0.07280 D68 0.11009 -0.00079 0.00000 0.00288 0.00346 0.11355 D69 -3.05073 -0.00017 0.00000 0.02981 0.02982 -3.02092 D70 -0.15568 0.00056 0.00000 0.00246 0.00200 -0.15369 D71 2.99283 0.00045 0.00000 0.01364 0.01364 3.00647 D72 -1.62176 -0.00013 0.00000 -0.05232 -0.04958 -1.67134 D73 -1.73352 -0.00102 0.00000 -0.02834 -0.02751 -1.76102 D74 0.14525 -0.00019 0.00000 -0.00813 -0.00805 0.13720 D75 2.83613 -0.00016 0.00000 -0.00195 -0.00160 2.83452 D76 1.40039 -0.00091 0.00000 -0.04078 -0.04049 1.35990 D77 -3.00403 -0.00008 0.00000 -0.02056 -0.02103 -3.02506 D78 -0.31315 -0.00005 0.00000 -0.01439 -0.01459 -0.32773 D79 1.30484 0.00076 0.00000 0.07184 0.07217 1.37701 D80 -2.28747 0.00079 0.00000 0.07802 0.07862 -2.20885 D81 2.16051 -0.00103 0.00000 -0.14544 -0.14168 2.01883 D82 0.28521 -0.00031 0.00000 -0.12201 -0.12142 0.16380 D83 -2.04267 -0.00077 0.00000 -0.11050 -0.11068 -2.15336 D84 -0.10652 -0.00019 0.00000 0.08998 0.09027 -0.01626 D85 -2.27488 -0.00045 0.00000 0.06853 0.06885 -2.20603 D86 1.95382 -0.00037 0.00000 0.07943 0.07964 2.03347 D87 2.09138 0.00003 0.00000 0.10969 0.10882 2.20020 D88 -0.07697 -0.00023 0.00000 0.08824 0.08740 0.01043 D89 -2.13145 -0.00015 0.00000 0.09915 0.09819 -2.03326 D90 -2.15789 0.00016 0.00000 0.11190 0.11203 -2.04585 D91 1.95694 -0.00010 0.00000 0.09045 0.09062 2.04756 D92 -0.09754 -0.00001 0.00000 0.10136 0.10141 0.00387 D93 0.51389 0.00060 0.00000 0.10231 0.10147 0.61535 D94 -1.69039 0.00015 0.00000 0.08428 0.08405 -1.60634 D95 2.53856 -0.00007 0.00000 0.07689 0.07590 2.61446 Item Value Threshold Converged? Maximum Force 0.001891 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.223711 0.001800 NO RMS Displacement 0.046154 0.001200 NO Predicted change in Energy=-5.479826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455846 0.734147 -0.639492 2 6 0 0.051532 0.165085 0.541980 3 6 0 -0.084561 -1.225283 0.616635 4 6 0 0.172043 -1.978481 -0.496103 5 6 0 2.406712 -1.457976 -0.619666 6 6 0 2.718417 -1.755338 -2.036691 7 8 0 2.979164 -0.530282 -2.659393 8 6 0 3.000420 0.496555 -1.716799 9 6 0 2.521746 -0.098069 -0.447991 10 6 0 0.012301 0.116348 -1.957384 11 6 0 -0.162263 -1.434453 -1.870721 12 1 0 0.717585 1.775780 -0.670299 13 1 0 0.066512 0.744336 1.445469 14 1 0 -0.165608 -1.695741 1.577325 15 1 0 0.228859 -3.048282 -0.414348 16 1 0 2.556413 -2.206463 0.120973 17 8 0 2.772887 -2.788634 -2.627866 18 8 0 3.333941 1.608606 -1.981044 19 1 0 2.717109 0.411237 0.465008 20 1 0 0.662006 0.388306 -2.775284 21 1 0 -0.951555 0.564039 -2.170923 22 1 0 0.402578 -1.950090 -2.632424 23 1 0 -1.203590 -1.679700 -2.049494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372289 0.000000 3 C 2.389406 1.399005 0.000000 4 C 2.731200 2.384745 1.367969 0.000000 5 C 2.934565 3.087170 2.790883 2.297812 0.000000 6 C 3.642654 4.177301 3.895868 2.984497 1.481062 7 O 3.470722 4.393558 4.538921 3.828451 2.312748 8 C 2.773427 3.729329 4.234000 3.951660 2.318703 9 C 2.235441 2.674182 3.032635 3.009878 1.375518 10 C 1.521594 2.500147 2.904296 2.559135 3.162466 11 C 2.569204 2.902646 2.497345 1.515686 2.857504 12 H 1.074456 2.123108 3.362442 3.797688 3.648683 13 H 2.121025 1.073336 2.142239 3.345829 3.819882 14 H 3.347363 2.140505 1.072765 2.119683 3.391185 15 H 3.795916 3.357340 2.117660 1.074424 2.704491 16 H 3.692949 3.475041 2.860619 2.473455 1.063573 17 O 4.661791 5.116459 4.597376 3.459068 2.436720 18 O 3.293611 4.384474 5.144416 5.006979 3.480952 19 H 2.537223 2.678025 3.248160 3.621028 2.183304 20 H 2.173411 3.380347 3.829640 3.322109 3.331583 21 H 2.086863 2.919793 3.424008 3.245289 4.215792 22 H 3.343612 3.830670 3.364377 2.148912 2.882695 23 H 3.250922 3.419693 2.926938 2.096344 3.889454 6 7 8 9 10 6 C 0.000000 7 O 1.398753 0.000000 8 C 2.291916 1.394034 0.000000 9 C 2.304167 2.299204 1.480737 0.000000 10 C 3.291287 3.116605 3.021804 2.936249 0.000000 11 C 2.903246 3.362751 3.708780 3.318732 1.562999 12 H 4.282424 3.793304 2.818318 2.610694 2.215339 13 H 5.040477 5.192118 4.320782 3.212944 3.460739 14 H 4.624096 5.403487 5.067658 3.725095 3.976115 15 H 3.240617 4.352554 4.684421 3.736605 3.527427 16 H 2.210265 3.273948 3.298614 2.184089 4.023373 17 O 1.191703 2.267972 3.416765 3.471897 4.063165 18 O 3.420247 2.271754 1.190680 2.433650 3.641523 19 H 3.309463 3.273685 2.201778 1.063544 3.642929 20 H 3.060974 2.495287 2.569103 3.018523 1.079369 21 H 4.343527 4.109342 3.978554 3.933280 1.083994 22 H 2.399154 2.942002 3.684186 3.562667 2.208656 23 H 3.922757 4.380476 4.745574 4.352527 2.170867 11 12 13 14 15 11 C 0.000000 12 H 3.538466 0.000000 13 H 3.974490 2.442180 0.000000 14 H 3.457934 4.228865 2.454637 0.000000 15 H 2.208720 4.855506 4.227201 2.439618 0.000000 16 H 3.457462 4.457090 4.081803 3.129089 2.532338 17 O 3.319968 5.374962 6.033109 5.245265 3.382183 18 O 4.636359 2.931095 4.812904 5.985612 5.812287 19 H 4.141616 2.673761 2.845686 3.739875 4.351198 20 H 2.195473 2.521733 4.277397 4.896264 4.191869 21 H 2.169578 2.550729 3.761284 4.446761 4.186621 22 H 1.079407 4.222709 4.899192 4.255528 2.481142 23 H 1.084650 4.187295 4.438905 3.772464 2.568779 16 17 18 19 20 16 H 0.000000 17 O 2.818137 0.000000 18 O 4.424678 4.479831 0.000000 19 H 2.645096 4.450635 2.792372 0.000000 20 H 4.325495 3.817133 3.042892 3.837117 0.000000 21 H 5.023376 5.031966 4.415048 4.520019 1.731967 22 H 3.505129 2.514268 4.656340 4.530673 2.357075 23 H 4.373331 4.168527 5.604180 5.105548 2.878170 21 22 23 21 H 0.000000 22 H 2.892663 0.000000 23 H 2.261113 1.729940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104609 1.421486 0.379925 2 6 0 2.125620 1.124727 -0.487629 3 6 0 2.408108 -0.215219 -0.773914 4 6 0 1.669939 -1.194006 -0.166937 5 6 0 -0.325187 -0.629135 -1.157054 6 6 0 -1.313558 -1.232703 -0.233813 7 8 0 -1.977121 -0.174941 0.396532 8 6 0 -1.588581 1.041536 -0.162531 9 6 0 -0.456175 0.737150 -1.066737 10 6 0 0.834360 0.499718 1.559991 11 6 0 1.170418 -0.994951 1.250159 12 1 0 0.771807 2.437376 0.487938 13 1 0 2.539929 1.896763 -1.107596 14 1 0 3.030479 -0.454371 -1.614323 15 1 0 1.764224 -2.213099 -0.493961 16 1 0 0.011559 -1.180322 -2.002030 17 8 0 -1.578427 -2.371501 -0.003296 18 8 0 -2.112420 2.074889 0.112230 19 1 0 -0.182231 1.450414 -1.806558 20 1 0 -0.172560 0.600990 1.935347 21 1 0 1.491046 0.848142 2.348919 22 1 0 0.337454 -1.649810 1.456193 23 1 0 1.974713 -1.315276 1.903586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2092810 0.8857217 0.6756625 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.1224715267 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 0.018165 0.000714 0.018281 Ang= 2.95 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602214649 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000914956 -0.000204933 0.002301872 2 6 0.000083940 0.000328659 -0.000765282 3 6 0.001398093 0.000282621 -0.000605356 4 6 -0.001002062 0.000936372 -0.001318141 5 6 0.002739228 0.002168194 0.002891204 6 6 0.003120023 -0.000003163 0.001824779 7 8 0.001469789 0.000289123 -0.002185794 8 6 -0.004052630 -0.001867870 -0.001482982 9 6 -0.000106768 -0.002693023 0.000321905 10 6 0.001021627 -0.001138043 0.000241709 11 6 -0.001340071 0.000518503 -0.000851288 12 1 -0.000059250 -0.000226609 -0.000076678 13 1 -0.000211491 -0.000262822 0.000085895 14 1 -0.000139830 0.000156825 0.000293825 15 1 0.000948485 0.000401496 -0.000078271 16 1 -0.000655588 0.000224602 0.000032160 17 8 -0.001362024 0.000860888 -0.000397028 18 8 -0.000029328 -0.000062944 -0.000826900 19 1 -0.000099835 -0.000555395 0.000242702 20 1 0.001443729 -0.000111923 0.001376795 21 1 -0.000648183 -0.000742204 -0.000842112 22 1 -0.000864734 0.000878911 -0.000051214 23 1 -0.000738165 0.000822734 -0.000131801 ------------------------------------------------------------------- Cartesian Forces: Max 0.004052630 RMS 0.001217793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003022099 RMS 0.000625058 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01564 0.00135 0.01109 0.01818 0.02012 Eigenvalues --- 0.02062 0.02285 0.02319 0.02957 0.03099 Eigenvalues --- 0.03507 0.03548 0.03771 0.03934 0.04388 Eigenvalues --- 0.04569 0.04867 0.05163 0.05262 0.06141 Eigenvalues --- 0.06446 0.07107 0.07140 0.07363 0.08117 Eigenvalues --- 0.08343 0.08775 0.09461 0.09962 0.10482 Eigenvalues --- 0.11486 0.11715 0.12789 0.14101 0.15389 Eigenvalues --- 0.15650 0.17759 0.18993 0.19554 0.23352 Eigenvalues --- 0.24061 0.25024 0.26026 0.28422 0.30504 Eigenvalues --- 0.32575 0.35406 0.35610 0.35727 0.36419 Eigenvalues --- 0.36422 0.36870 0.36965 0.36969 0.36977 Eigenvalues --- 0.38187 0.40027 0.42009 0.43712 0.44383 Eigenvalues --- 0.44685 1.11238 1.112631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D75 1 0.43276 0.40636 0.30515 -0.17312 0.16472 D78 D4 D33 D61 D23 1 0.15819 -0.15708 0.13854 -0.13752 -0.13379 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06716 -0.06448 -0.00006 -0.01564 2 R2 -0.26000 0.43276 -0.00043 0.00135 3 R3 0.02068 -0.01316 0.00082 0.01109 4 R4 0.00246 0.00027 0.00037 0.01818 5 R5 -0.04647 0.06838 -0.00035 0.02012 6 R6 -0.00082 0.00090 0.00114 0.02062 7 R7 0.06991 -0.05802 -0.00022 0.02285 8 R8 -0.00065 0.00118 -0.00028 0.02319 9 R9 -0.31896 0.40636 0.00004 0.02957 10 R10 0.01468 -0.01038 0.00057 0.03099 11 R11 0.00245 -0.00076 -0.00028 0.03507 12 R12 0.00512 0.00558 0.00045 0.03548 13 R13 0.07469 -0.07334 0.00008 0.03771 14 R14 0.00721 -0.00183 0.00142 0.03934 15 R15 -0.01292 -0.00906 0.00009 0.04388 16 R16 -0.00020 -0.00038 -0.00084 0.04569 17 R17 -0.00152 0.00225 0.00109 0.04867 18 R18 0.00540 -0.00925 0.00091 0.05163 19 R19 0.00013 -0.00067 -0.00073 0.05262 20 R20 0.20175 0.30515 -0.00043 0.06141 21 R21 0.00721 -0.00196 0.00102 0.06446 22 R22 0.00755 0.00599 -0.00147 0.07107 23 R23 0.01160 0.00403 -0.00037 0.07140 24 R24 -0.00102 0.00150 -0.00067 0.07363 25 R25 0.00107 0.00002 -0.00079 0.08117 26 R26 -0.00192 0.00108 -0.00018 0.08343 27 A1 0.05738 -0.06709 -0.00261 0.08775 28 A2 -0.04219 0.02562 -0.00129 0.09461 29 A3 -0.01144 0.01004 -0.00015 0.09962 30 A4 0.07321 -0.01540 0.00181 0.10482 31 A5 0.02450 -0.05306 0.00017 0.11486 32 A6 -0.01195 0.02157 -0.00006 0.11715 33 A7 -0.01775 0.01443 -0.00175 0.12789 34 A8 0.00475 -0.00634 -0.00005 0.14101 35 A9 0.02283 -0.01765 0.00006 0.15389 36 A10 -0.01667 0.01494 -0.00065 0.15650 37 A11 0.02163 -0.01970 0.00094 0.17759 38 A12 0.00314 -0.00514 -0.00309 0.18993 39 A13 0.05676 -0.02967 -0.00124 0.19554 40 A14 -0.03669 0.02180 -0.00042 0.23352 41 A15 -0.01793 0.01174 0.00154 0.24061 42 A16 0.05349 -0.05316 -0.00070 0.25024 43 A17 0.03207 -0.05544 0.00015 0.26026 44 A18 -0.00438 0.02328 0.00186 0.28422 45 A19 0.01906 -0.03065 -0.00042 0.30504 46 A20 0.02671 -0.01296 -0.00191 0.32575 47 A21 0.10849 -0.07486 0.00053 0.35406 48 A22 -0.00684 0.01132 -0.00084 0.35610 49 A23 -0.02513 0.01750 0.00051 0.35727 50 A24 -0.04809 0.03137 0.00003 0.36419 51 A25 0.00414 -0.00254 -0.00044 0.36422 52 A26 -0.00464 0.00040 -0.00017 0.36870 53 A27 0.00054 0.00218 0.00007 0.36965 54 A28 0.01542 -0.01989 0.00020 0.36969 55 A29 0.00793 0.00530 -0.00032 0.36977 56 A30 -0.01395 -0.01219 0.00030 0.38187 57 A31 0.09740 -0.07704 -0.00285 0.40027 58 A32 0.00593 0.00678 0.00088 0.42009 59 A33 -0.02766 0.02769 -0.00226 0.43712 60 A34 -0.05470 0.02801 0.00061 0.44383 61 A35 -0.00905 -0.02671 -0.00091 0.44685 62 A36 0.06254 -0.06327 0.00022 1.11238 63 A37 0.11441 -0.04444 -0.00058 1.11263 64 A38 -0.01791 0.00214 0.000001000.00000 65 A39 -0.04962 0.03310 0.000001000.00000 66 A40 -0.01457 0.02902 0.000001000.00000 67 A41 -0.02104 0.01309 0.000001000.00000 68 A42 -0.02593 -0.00312 0.000001000.00000 69 A43 0.02236 -0.01096 0.000001000.00000 70 A44 0.04288 0.04524 0.000001000.00000 71 A45 -0.00724 -0.02524 0.000001000.00000 72 A46 -0.01164 -0.02636 0.000001000.00000 73 A47 -0.00834 0.01653 0.000001000.00000 74 A48 -0.00446 0.01107 0.000001000.00000 75 A49 0.00724 -0.02024 0.000001000.00000 76 A50 0.00542 0.01589 0.000001000.00000 77 A51 -0.00202 -0.02356 0.000001000.00000 78 A52 0.00300 -0.00396 0.000001000.00000 79 A53 -0.07538 -0.02354 0.000001000.00000 80 D1 0.02389 -0.05867 0.000001000.00000 81 D2 0.07137 -0.10419 0.000001000.00000 82 D3 0.13517 -0.11156 0.000001000.00000 83 D4 0.18265 -0.15708 0.000001000.00000 84 D5 -0.03692 0.04134 0.000001000.00000 85 D6 0.01056 -0.00417 0.000001000.00000 86 D7 -0.04573 0.08687 0.000001000.00000 87 D8 -0.04512 0.06247 0.000001000.00000 88 D9 -0.03828 0.07881 0.000001000.00000 89 D10 -0.02901 0.08004 0.000001000.00000 90 D11 -0.02840 0.05564 0.000001000.00000 91 D12 -0.02156 0.07198 0.000001000.00000 92 D13 -0.04328 0.07734 0.000001000.00000 93 D14 -0.04267 0.05294 0.000001000.00000 94 D15 -0.03582 0.06928 0.000001000.00000 95 D16 -0.17350 0.08017 0.000001000.00000 96 D17 -0.19320 0.01060 0.000001000.00000 97 D18 -0.17956 0.04981 0.000001000.00000 98 D19 -0.07359 -0.00114 0.000001000.00000 99 D20 -0.09330 -0.07071 0.000001000.00000 100 D21 -0.07966 -0.03150 0.000001000.00000 101 D22 -0.00827 -0.06422 0.000001000.00000 102 D23 -0.02798 -0.13379 0.000001000.00000 103 D24 -0.01434 -0.09458 0.000001000.00000 104 D25 0.02465 0.02468 0.000001000.00000 105 D26 0.06246 -0.02169 0.000001000.00000 106 D27 -0.02010 0.06845 0.000001000.00000 107 D28 0.01771 0.02207 0.000001000.00000 108 D29 -0.04574 0.01410 0.000001000.00000 109 D30 -0.13517 0.08983 0.000001000.00000 110 D31 0.02267 -0.06673 0.000001000.00000 111 D32 -0.08640 0.06282 0.000001000.00000 112 D33 -0.17583 0.13854 0.000001000.00000 113 D34 -0.01798 -0.01801 0.000001000.00000 114 D35 -0.03928 0.08134 0.000001000.00000 115 D36 -0.02887 0.07596 0.000001000.00000 116 D37 -0.03774 0.08105 0.000001000.00000 117 D38 -0.05852 0.08980 0.000001000.00000 118 D39 -0.04812 0.08442 0.000001000.00000 119 D40 -0.05699 0.08951 0.000001000.00000 120 D41 -0.04368 0.09013 0.000001000.00000 121 D42 -0.03327 0.08475 0.000001000.00000 122 D43 -0.04214 0.08985 0.000001000.00000 123 D44 0.08079 -0.10847 0.000001000.00000 124 D45 0.07804 -0.06589 0.000001000.00000 125 D46 0.08336 -0.07621 0.000001000.00000 126 D47 -0.01077 -0.04602 0.000001000.00000 127 D48 -0.01352 -0.00344 0.000001000.00000 128 D49 -0.00821 -0.01376 0.000001000.00000 129 D50 -0.07413 0.03968 0.000001000.00000 130 D51 -0.07688 0.08226 0.000001000.00000 131 D52 -0.07157 0.07194 0.000001000.00000 132 D53 0.03941 -0.00793 0.000001000.00000 133 D54 0.04402 -0.00104 0.000001000.00000 134 D55 0.00401 0.01557 0.000001000.00000 135 D56 0.00862 0.02245 0.000001000.00000 136 D57 0.17204 -0.10960 0.000001000.00000 137 D58 0.17665 -0.10271 0.000001000.00000 138 D59 0.03598 -0.07182 0.000001000.00000 139 D60 -0.02369 0.00838 0.000001000.00000 140 D61 0.15660 -0.13752 0.000001000.00000 141 D62 0.06648 -0.10743 0.000001000.00000 142 D63 0.00681 -0.02723 0.000001000.00000 143 D64 0.18710 -0.17312 0.000001000.00000 144 D65 -0.10780 0.02379 0.000001000.00000 145 D66 -0.16747 0.10399 0.000001000.00000 146 D67 0.01282 -0.04191 0.000001000.00000 147 D68 -0.01252 0.00149 0.000001000.00000 148 D69 -0.01658 -0.00461 0.000001000.00000 149 D70 0.01473 -0.01757 0.000001000.00000 150 D71 0.01916 -0.01196 0.000001000.00000 151 D72 0.01795 -0.02237 0.000001000.00000 152 D73 -0.02564 0.08186 0.000001000.00000 153 D74 -0.01511 0.02966 0.000001000.00000 154 D75 -0.19069 0.16472 0.000001000.00000 155 D76 -0.03086 0.07534 0.000001000.00000 156 D77 -0.02034 0.02314 0.000001000.00000 157 D78 -0.19592 0.15819 0.000001000.00000 158 D79 0.07792 -0.04286 0.000001000.00000 159 D80 -0.09766 0.09219 0.000001000.00000 160 D81 -0.14782 0.01760 0.000001000.00000 161 D82 -0.16025 0.01718 0.000001000.00000 162 D83 -0.14400 -0.00580 0.000001000.00000 163 D84 0.06410 0.02224 0.000001000.00000 164 D85 0.07238 -0.01838 0.000001000.00000 165 D86 0.06676 -0.00803 0.000001000.00000 166 D87 0.04736 0.06541 0.000001000.00000 167 D88 0.05565 0.02479 0.000001000.00000 168 D89 0.05003 0.03514 0.000001000.00000 169 D90 0.05346 0.04414 0.000001000.00000 170 D91 0.06175 0.00352 0.000001000.00000 171 D92 0.05613 0.01386 0.000001000.00000 172 D93 0.06450 0.07039 0.000001000.00000 173 D94 0.07873 0.01879 0.000001000.00000 174 D95 0.07121 0.04032 0.000001000.00000 RFO step: Lambda0=2.608121221D-07 Lambda=-7.18244413D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02447522 RMS(Int)= 0.00029627 Iteration 2 RMS(Cart)= 0.00037263 RMS(Int)= 0.00012327 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59325 -0.00164 0.00000 -0.00546 -0.00543 2.58782 R2 4.22437 0.00051 0.00000 0.01899 0.01881 4.24318 R3 2.87540 0.00048 0.00000 0.00105 0.00104 2.87643 R4 2.03043 -0.00023 0.00000 -0.00067 -0.00067 2.02976 R5 2.64374 -0.00120 0.00000 -0.00100 -0.00088 2.64286 R6 2.02831 -0.00007 0.00000 -0.00016 -0.00016 2.02815 R7 2.58509 -0.00035 0.00000 -0.00245 -0.00235 2.58273 R8 2.02723 0.00020 0.00000 0.00053 0.00053 2.02776 R9 4.34224 0.00128 0.00000 0.02850 0.02850 4.37074 R10 2.86423 0.00074 0.00000 0.00199 0.00195 2.86618 R11 2.03037 -0.00036 0.00000 -0.00115 -0.00115 2.02922 R12 2.79880 0.00029 0.00000 0.00135 0.00128 2.80008 R13 2.59935 -0.00302 0.00000 -0.00917 -0.00929 2.59006 R14 2.00986 -0.00023 0.00000 -0.00066 -0.00066 2.00920 R15 2.64326 -0.00023 0.00000 -0.00186 -0.00183 2.64144 R16 2.25199 -0.00061 0.00000 -0.00080 -0.00080 2.25119 R17 2.63434 -0.00042 0.00000 -0.00155 -0.00147 2.63287 R18 2.79819 0.00151 0.00000 0.00650 0.00647 2.80466 R19 2.25006 0.00012 0.00000 -0.00007 -0.00007 2.24999 R20 4.85490 -0.00105 0.00000 -0.00175 -0.00162 4.85328 R21 2.00981 -0.00008 0.00000 -0.00016 -0.00016 2.00964 R22 2.95364 -0.00241 0.00000 -0.01119 -0.01127 2.94237 R23 2.03971 -0.00028 0.00000 -0.00061 -0.00051 2.03920 R24 2.04845 0.00044 0.00000 0.00143 0.00143 2.04988 R25 2.03978 -0.00084 0.00000 -0.00258 -0.00258 2.03721 R26 2.04969 0.00054 0.00000 0.00192 0.00192 2.05161 A1 1.61496 -0.00015 0.00000 0.00192 0.00190 1.61687 A2 2.08454 0.00022 0.00000 0.00001 0.00007 2.08461 A3 2.09263 -0.00003 0.00000 0.00120 0.00124 2.09387 A4 1.76444 0.00006 0.00000 0.00195 0.00177 1.76621 A5 1.70948 0.00006 0.00000 -0.00891 -0.00880 1.70069 A6 2.02617 -0.00018 0.00000 0.00089 0.00081 2.02698 A7 2.07913 -0.00060 0.00000 -0.00315 -0.00327 2.07587 A8 2.09071 0.00058 0.00000 0.00296 0.00298 2.09370 A9 2.08608 -0.00001 0.00000 -0.00168 -0.00164 2.08444 A10 2.07778 0.00042 0.00000 0.00102 0.00098 2.07876 A11 2.08401 -0.00048 0.00000 -0.00326 -0.00327 2.08074 A12 2.09573 0.00011 0.00000 0.00115 0.00118 2.09690 A13 1.67242 -0.00080 0.00000 -0.01209 -0.01214 1.66027 A14 2.09291 0.00004 0.00000 0.00373 0.00380 2.09671 A15 2.09007 -0.00007 0.00000 0.00032 0.00018 2.09025 A16 1.65533 0.00129 0.00000 0.01388 0.01368 1.66900 A17 1.74997 -0.00048 0.00000 -0.01200 -0.01185 1.73811 A18 2.02424 0.00004 0.00000 0.00039 0.00041 2.02465 A19 1.78303 -0.00029 0.00000 -0.01619 -0.01614 1.76690 A20 1.87399 -0.00062 0.00000 -0.00449 -0.00484 1.86915 A21 1.51078 0.00062 0.00000 0.00496 0.00517 1.51595 A22 1.87581 0.00010 0.00000 0.00049 0.00045 1.87626 A23 2.08902 -0.00023 0.00000 0.00253 0.00253 2.09156 A24 2.21065 0.00023 0.00000 0.00405 0.00400 2.21465 A25 1.86432 0.00119 0.00000 0.00610 0.00589 1.87020 A26 2.28940 -0.00012 0.00000 -0.00060 -0.00069 2.28871 A27 2.12944 -0.00107 0.00000 -0.00529 -0.00538 2.12406 A28 1.92511 -0.00188 0.00000 -0.00992 -0.00975 1.91536 A29 1.85320 0.00106 0.00000 0.00700 0.00673 1.85993 A30 2.14381 -0.00118 0.00000 -0.00756 -0.00740 2.13641 A31 1.24137 0.00114 0.00000 0.03721 0.03729 1.27866 A32 2.28600 0.00013 0.00000 0.00078 0.00082 2.28682 A33 1.61269 0.00025 0.00000 0.01726 0.01696 1.62964 A34 1.77509 -0.00066 0.00000 -0.03429 -0.03420 1.74089 A35 1.85467 0.00074 0.00000 0.00798 0.00773 1.86240 A36 1.64672 -0.00038 0.00000 -0.00070 -0.00078 1.64594 A37 1.63586 -0.00044 0.00000 -0.01496 -0.01471 1.62116 A38 1.89347 -0.00043 0.00000 -0.00384 -0.00373 1.88975 A39 2.20924 -0.00028 0.00000 -0.00025 -0.00035 2.20888 A40 2.07590 0.00078 0.00000 0.00879 0.00877 2.08468 A41 1.96859 0.00070 0.00000 0.00330 0.00334 1.97193 A42 1.95902 -0.00013 0.00000 0.00245 0.00237 1.96139 A43 1.83602 0.00023 0.00000 0.00433 0.00428 1.84031 A44 1.93824 -0.00042 0.00000 0.00297 0.00285 1.94109 A45 1.89800 -0.00068 0.00000 -0.01349 -0.01341 1.88459 A46 1.85656 0.00030 0.00000 -0.00052 -0.00044 1.85612 A47 1.96252 -0.00094 0.00000 -0.00306 -0.00319 1.95933 A48 1.93169 0.00052 0.00000 0.00509 0.00508 1.93676 A49 1.85467 0.00101 0.00000 0.00752 0.00760 1.86228 A50 1.95671 -0.00025 0.00000 -0.00255 -0.00255 1.95416 A51 1.89909 -0.00014 0.00000 -0.00506 -0.00497 1.89412 A52 1.85258 -0.00009 0.00000 -0.00154 -0.00160 1.85097 A53 1.81965 0.00051 0.00000 -0.00889 -0.00934 1.81031 D1 -1.21237 0.00008 0.00000 -0.00453 -0.00435 -1.21673 D2 1.67939 -0.00003 0.00000 -0.01319 -0.01309 1.66630 D3 0.60709 0.00011 0.00000 -0.00112 -0.00115 0.60594 D4 -2.78433 0.00000 0.00000 -0.00977 -0.00988 -2.79421 D5 -2.96927 0.00010 0.00000 0.00451 0.00456 -2.96471 D6 -0.07751 -0.00001 0.00000 -0.00414 -0.00417 -0.08168 D7 1.20892 0.00012 0.00000 -0.02910 -0.02925 1.17967 D8 3.14100 -0.00032 0.00000 -0.03188 -0.03199 3.10901 D9 -1.05783 0.00037 0.00000 -0.02494 -0.02498 -1.08281 D10 -0.89700 -0.00008 0.00000 -0.02993 -0.03012 -0.92712 D11 1.03507 -0.00052 0.00000 -0.03271 -0.03285 1.00222 D12 3.11943 0.00017 0.00000 -0.02577 -0.02585 3.09358 D13 -2.96833 0.00007 0.00000 -0.02871 -0.02881 -2.99714 D14 -1.03625 -0.00037 0.00000 -0.03149 -0.03155 -1.06779 D15 1.04811 0.00033 0.00000 -0.02455 -0.02454 1.02357 D16 -0.55484 0.00009 0.00000 -0.01170 -0.01171 -0.56655 D17 -2.76022 0.00021 0.00000 -0.02045 -0.02031 -2.78053 D18 1.51135 -0.00022 0.00000 -0.02355 -0.02347 1.48789 D19 1.17899 0.00002 0.00000 -0.00824 -0.00836 1.17064 D20 -1.02639 0.00014 0.00000 -0.01698 -0.01696 -1.04335 D21 -3.03800 -0.00029 0.00000 -0.02009 -0.02012 -3.05812 D22 3.00545 0.00007 0.00000 -0.01721 -0.01732 2.98813 D23 0.80007 0.00018 0.00000 -0.02595 -0.02592 0.77415 D24 -1.21154 -0.00024 0.00000 -0.02906 -0.02908 -1.24062 D25 -0.01514 -0.00028 0.00000 0.00470 0.00464 -0.01049 D26 2.88524 -0.00001 0.00000 -0.00017 -0.00026 2.88498 D27 -2.90757 -0.00025 0.00000 0.01266 0.01266 -2.89491 D28 -0.00719 0.00001 0.00000 0.00779 0.00775 0.00056 D29 1.12900 0.00081 0.00000 0.01145 0.01120 1.14020 D30 -0.59903 -0.00022 0.00000 0.00173 0.00176 -0.59727 D31 2.96761 -0.00027 0.00000 -0.01015 -0.01021 2.95740 D32 -1.76973 0.00063 0.00000 0.01698 0.01678 -1.75295 D33 2.78543 -0.00041 0.00000 0.00726 0.00734 2.79277 D34 0.06888 -0.00045 0.00000 -0.00462 -0.00463 0.06425 D35 -2.77217 -0.00043 0.00000 -0.03188 -0.03177 -2.80394 D36 -0.80151 -0.00067 0.00000 -0.03995 -0.03981 -0.84132 D37 1.42276 -0.00031 0.00000 -0.03467 -0.03458 1.38818 D38 -0.66417 -0.00029 0.00000 -0.02767 -0.02762 -0.69178 D39 1.30649 -0.00053 0.00000 -0.03574 -0.03566 1.27084 D40 -2.75242 -0.00017 0.00000 -0.03045 -0.03043 -2.78285 D41 1.38702 -0.00002 0.00000 -0.02610 -0.02614 1.36088 D42 -2.92550 -0.00026 0.00000 -0.03416 -0.03418 -2.95968 D43 -0.70123 0.00010 0.00000 -0.02888 -0.02896 -0.73019 D44 0.57874 0.00039 0.00000 -0.01355 -0.01351 0.56523 D45 2.78208 -0.00025 0.00000 -0.01529 -0.01536 2.76672 D46 -1.49717 0.00045 0.00000 -0.01043 -0.01046 -1.50764 D47 -1.15904 0.00055 0.00000 -0.00840 -0.00824 -1.16728 D48 1.04430 -0.00010 0.00000 -0.01014 -0.01009 1.03421 D49 3.04823 0.00061 0.00000 -0.00528 -0.00519 3.04304 D50 -2.97245 0.00041 0.00000 -0.00216 -0.00207 -2.97452 D51 -0.76911 -0.00024 0.00000 -0.00390 -0.00392 -0.77304 D52 1.23482 0.00047 0.00000 0.00096 0.00098 1.23579 D53 1.94572 -0.00116 0.00000 -0.03363 -0.03405 1.91168 D54 -1.20390 0.00008 0.00000 -0.00323 -0.00344 -1.20734 D55 -0.02358 -0.00038 0.00000 -0.02183 -0.02197 -0.04555 D56 3.10998 0.00086 0.00000 0.00857 0.00864 3.11862 D57 -2.71440 -0.00066 0.00000 -0.03660 -0.03678 -2.75118 D58 0.41916 0.00058 0.00000 -0.00620 -0.00618 0.41299 D59 -0.22327 0.00084 0.00000 0.04037 0.04026 -0.18301 D60 -1.97593 0.00113 0.00000 0.03939 0.03944 -1.93649 D61 1.65313 0.00074 0.00000 0.02687 0.02683 1.67995 D62 1.68371 0.00028 0.00000 0.02018 0.02003 1.70374 D63 -0.06895 0.00056 0.00000 0.01920 0.01921 -0.04974 D64 -2.72308 0.00018 0.00000 0.00668 0.00659 -2.71649 D65 -1.94920 0.00042 0.00000 0.03567 0.03560 -1.91360 D66 2.58133 0.00071 0.00000 0.03469 0.03479 2.61611 D67 -0.07280 0.00033 0.00000 0.02216 0.02217 -0.05064 D68 0.11355 -0.00001 0.00000 0.01570 0.01568 0.12923 D69 -3.02092 -0.00112 0.00000 -0.01131 -0.01143 -3.03235 D70 -0.15369 0.00036 0.00000 -0.00438 -0.00431 -0.15799 D71 3.00647 -0.00017 0.00000 -0.01611 -0.01595 2.99052 D72 -1.67134 0.00011 0.00000 -0.03236 -0.03206 -1.70340 D73 -1.76102 -0.00098 0.00000 -0.01663 -0.01644 -1.77747 D74 0.13720 -0.00042 0.00000 -0.00909 -0.00918 0.12802 D75 2.83452 -0.00038 0.00000 -0.00025 -0.00024 2.83428 D76 1.35990 -0.00042 0.00000 -0.00370 -0.00353 1.35638 D77 -3.02506 0.00015 0.00000 0.00385 0.00373 -3.02132 D78 -0.32773 0.00019 0.00000 0.01269 0.01268 -0.31506 D79 1.37701 0.00078 0.00000 0.03437 0.03440 1.41141 D80 -2.20885 0.00082 0.00000 0.04321 0.04334 -2.16551 D81 2.01883 0.00071 0.00000 -0.04708 -0.04664 1.97220 D82 0.16380 -0.00027 0.00000 -0.04647 -0.04674 0.11705 D83 -2.15336 -0.00031 0.00000 -0.04430 -0.04444 -2.19780 D84 -0.01626 -0.00060 0.00000 0.01654 0.01647 0.00021 D85 -2.20603 -0.00036 0.00000 0.01417 0.01422 -2.19181 D86 2.03347 -0.00001 0.00000 0.02076 0.02078 2.05425 D87 2.20020 -0.00057 0.00000 0.02490 0.02471 2.22491 D88 0.01043 -0.00033 0.00000 0.02253 0.02246 0.03289 D89 -2.03326 0.00002 0.00000 0.02912 0.02902 -2.00424 D90 -2.04585 -0.00086 0.00000 0.01785 0.01777 -2.02808 D91 2.04756 -0.00062 0.00000 0.01549 0.01552 2.06308 D92 0.00387 -0.00026 0.00000 0.02207 0.02208 0.02595 D93 0.61535 0.00000 0.00000 0.03141 0.03155 0.64690 D94 -1.60634 -0.00049 0.00000 0.02263 0.02283 -1.58351 D95 2.61446 0.00038 0.00000 0.03752 0.03762 2.65208 Item Value Threshold Converged? Maximum Force 0.003022 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.103746 0.001800 NO RMS Displacement 0.024471 0.001200 NO Predicted change in Energy=-3.831562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449925 0.736924 -0.625798 2 6 0 0.051240 0.157581 0.549237 3 6 0 -0.085630 -1.233097 0.605788 4 6 0 0.169971 -1.972356 -0.514969 5 6 0 2.422478 -1.453503 -0.595527 6 6 0 2.743290 -1.778141 -2.005224 7 8 0 2.973014 -0.567517 -2.665092 8 6 0 2.985693 0.476367 -1.742431 9 6 0 2.528329 -0.094648 -0.451117 10 6 0 -0.000043 0.132536 -1.948356 11 6 0 -0.160159 -1.415005 -1.886395 12 1 0 0.717557 1.776922 -0.647546 13 1 0 0.078176 0.722354 1.461474 14 1 0 -0.162131 -1.713419 1.562275 15 1 0 0.235218 -3.041880 -0.444660 16 1 0 2.558925 -2.188252 0.160759 17 8 0 2.798962 -2.822430 -2.575753 18 8 0 3.310815 1.583518 -2.035944 19 1 0 2.721530 0.433303 0.451591 20 1 0 0.633000 0.427006 -2.771156 21 1 0 -0.976286 0.562549 -2.145132 22 1 0 0.413646 -1.910763 -2.652652 23 1 0 -1.199024 -1.662404 -2.081904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369415 0.000000 3 C 2.384241 1.398541 0.000000 4 C 2.725959 2.383959 1.366723 0.000000 5 C 2.947856 3.086883 2.789685 2.312896 0.000000 6 C 3.672586 4.185621 3.888090 2.980025 1.481740 7 O 3.496608 4.403913 4.527357 3.801796 2.317576 8 C 2.782962 3.736895 4.227224 3.928256 2.314519 9 C 2.245393 2.683337 3.040706 3.015247 1.370601 10 C 1.522142 2.498246 2.897574 2.552269 3.195978 11 C 2.567510 2.906892 2.499925 1.516719 2.887532 12 H 1.074102 2.120975 3.358001 3.791373 3.653096 13 H 2.120169 1.073252 2.140752 3.343084 3.802810 14 H 3.341625 2.138320 1.073047 2.119501 3.376963 15 H 3.789231 3.355329 2.116148 1.073817 2.707362 16 H 3.690964 3.455768 2.846760 2.492052 1.063223 17 O 4.689275 5.118204 4.579198 3.446891 2.436595 18 O 3.299988 4.397873 5.142753 4.982218 3.476699 19 H 2.532419 2.686263 3.268152 3.637566 2.178515 20 H 2.175345 3.381722 3.830943 3.325915 3.387020 21 H 2.091138 2.911947 3.403700 3.224451 4.244684 22 H 3.334621 3.829031 3.365403 2.152408 2.911401 23 H 3.255158 3.434882 2.940687 2.103688 3.920234 6 7 8 9 10 6 C 0.000000 7 O 1.397787 0.000000 8 C 2.282680 1.393255 0.000000 9 C 2.301218 2.307171 1.484161 0.000000 10 C 3.343620 3.137333 3.012515 2.947202 0.000000 11 C 2.928482 3.337871 3.673473 3.321345 1.557036 12 H 4.311074 3.828051 2.834547 2.611561 2.216091 13 H 5.037192 5.203115 4.333495 3.213837 3.461351 14 H 4.601381 5.386359 5.062119 3.729979 3.969680 15 H 3.212914 4.306776 4.650526 3.734244 3.520422 16 H 2.212162 3.283852 3.302190 2.181401 4.047560 17 O 1.191278 2.263384 3.407544 3.468158 4.118238 18 O 3.409366 2.266470 1.190645 2.437253 3.615909 19 H 3.305586 3.283078 2.210288 1.063457 3.641040 20 H 3.146848 2.544798 2.568244 3.040884 1.079099 21 H 4.397005 4.140578 3.983325 3.947648 1.084750 22 H 2.421568 2.890472 3.625234 3.552030 2.200510 23 H 3.944758 4.352562 4.711841 4.360102 2.162684 11 12 13 14 15 11 C 0.000000 12 H 3.534619 0.000000 13 H 3.979113 2.443131 0.000000 14 H 3.461558 4.223700 2.449673 0.000000 15 H 2.209445 4.847130 4.222259 2.439362 0.000000 16 H 3.490297 4.445965 4.039506 3.097396 2.548495 17 O 3.348501 5.404097 6.022240 5.207808 3.341033 18 O 4.589244 2.947887 4.839782 5.989852 5.778044 19 H 4.145668 2.651287 2.844422 3.762651 4.365996 20 H 2.192010 2.517765 4.279044 4.898191 4.195710 21 H 2.154931 2.566431 3.760989 4.425805 4.165484 22 H 1.078044 4.208543 4.896109 4.258647 2.487266 23 H 1.085666 4.190422 4.458009 3.789168 2.576931 16 17 18 19 20 16 H 0.000000 17 O 2.819272 0.000000 18 O 4.429119 4.468306 0.000000 19 H 2.642646 4.446415 2.803227 0.000000 20 H 4.375487 3.910040 3.008114 3.840325 0.000000 21 H 5.038032 5.088813 4.408348 4.520346 1.732074 22 H 3.548874 2.554757 4.580820 4.522975 2.351026 23 H 4.407747 4.192069 5.556687 5.116770 2.863043 21 22 23 21 H 0.000000 22 H 2.882145 0.000000 23 H 2.236969 1.728624 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153152 1.416011 0.329962 2 6 0 2.155464 1.058450 -0.531907 3 6 0 2.394389 -0.299520 -0.765890 4 6 0 1.630188 -1.230018 -0.119282 5 6 0 -0.346216 -0.636082 -1.163578 6 6 0 -1.347489 -1.213424 -0.236388 7 8 0 -1.974714 -0.144831 0.410533 8 6 0 -1.562856 1.057781 -0.159779 9 6 0 -0.449562 0.728317 -1.084312 10 6 0 0.866849 0.546838 1.546302 11 6 0 1.138787 -0.964845 1.290911 12 1 0 0.846139 2.442956 0.399408 13 1 0 2.581906 1.790171 -1.191151 14 1 0 3.001807 -0.588000 -1.602102 15 1 0 1.684539 -2.261529 -0.412736 16 1 0 -0.008094 -1.203187 -1.996950 17 8 0 -1.628920 -2.345017 0.007407 18 8 0 -2.067936 2.100366 0.115082 19 1 0 -0.165874 1.429568 -1.831780 20 1 0 -0.125802 0.704123 1.939191 21 1 0 1.555755 0.886212 2.312406 22 1 0 0.279311 -1.573632 1.520816 23 1 0 1.926633 -1.291870 1.962496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2079551 0.8834174 0.6769926 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.8520766070 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.010067 -0.001551 0.010446 Ang= 1.67 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602635601 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003120589 0.001765624 0.001257324 2 6 0.001070491 0.002201818 -0.001326918 3 6 0.001213603 -0.002826680 -0.000842882 4 6 -0.003584833 -0.000600271 -0.000565411 5 6 0.004789651 0.001433860 0.000747077 6 6 -0.002666983 -0.002158467 -0.001209672 7 8 0.001266931 -0.000099890 0.002443763 8 6 -0.001470123 0.000718722 -0.001339492 9 6 0.001668089 -0.001539799 -0.001167308 10 6 -0.000227790 0.001165236 -0.000029638 11 6 -0.000194159 -0.000793070 0.000386746 12 1 -0.000129526 0.000046636 -0.000224803 13 1 -0.000448472 0.000033930 -0.000021834 14 1 -0.000001350 -0.000191539 -0.000028513 15 1 0.000676043 -0.000091607 -0.000030827 16 1 -0.000814098 0.000144515 0.000003213 17 8 0.000147976 -0.000789882 0.000319071 18 8 -0.001035420 0.000842861 0.000328360 19 1 -0.000105057 0.000125643 -0.000349175 20 1 0.001945458 0.000108403 0.001273235 21 1 0.000488173 0.000917792 -0.000267919 22 1 0.000297836 -0.000359461 -0.000350384 23 1 0.000234150 -0.000054372 0.000995982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004789651 RMS 0.001306031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527879 RMS 0.000532283 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01735 -0.00123 0.01007 0.01803 0.01960 Eigenvalues --- 0.02022 0.02278 0.02323 0.02947 0.03085 Eigenvalues --- 0.03497 0.03527 0.03770 0.03894 0.04461 Eigenvalues --- 0.04547 0.04875 0.05162 0.05264 0.06162 Eigenvalues --- 0.06489 0.07124 0.07198 0.07408 0.08140 Eigenvalues --- 0.08389 0.08684 0.09465 0.09931 0.10477 Eigenvalues --- 0.11515 0.11729 0.12719 0.14062 0.15357 Eigenvalues --- 0.15632 0.17820 0.19082 0.19676 0.23387 Eigenvalues --- 0.24066 0.25034 0.26044 0.28501 0.30512 Eigenvalues --- 0.32630 0.35408 0.35616 0.35727 0.36419 Eigenvalues --- 0.36423 0.36870 0.36965 0.36968 0.36977 Eigenvalues --- 0.38177 0.40056 0.42044 0.43732 0.44363 Eigenvalues --- 0.44718 1.11238 1.112641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.44457 0.42289 0.28447 -0.16058 -0.15891 D23 D75 D78 D33 D57 1 -0.15740 0.15693 0.15535 0.14756 -0.13906 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06884 -0.06611 0.00163 -0.01735 2 R2 -0.26667 0.44457 -0.00129 -0.00123 3 R3 0.01979 -0.01508 0.00070 0.01007 4 R4 0.00258 0.00017 0.00060 0.01803 5 R5 -0.04643 0.07281 0.00066 0.01960 6 R6 -0.00081 0.00085 0.00015 0.02022 7 R7 0.07090 -0.06098 -0.00021 0.02278 8 R8 -0.00074 0.00136 -0.00011 0.02323 9 R9 -0.32703 0.42289 -0.00005 0.02947 10 R10 0.01593 -0.01191 0.00089 0.03085 11 R11 0.00265 -0.00056 -0.00047 0.03497 12 R12 0.00455 0.00293 0.00055 0.03527 13 R13 0.07630 -0.07189 -0.00101 0.03770 14 R14 0.00739 -0.00258 0.00031 0.03894 15 R15 -0.01300 -0.00810 0.00123 0.04461 16 R16 -0.00009 -0.00002 0.00027 0.04547 17 R17 -0.00096 0.00285 -0.00006 0.04875 18 R18 0.00534 -0.01142 0.00016 0.05162 19 R19 0.00013 -0.00023 0.00004 0.05264 20 R20 0.19958 0.28447 0.00117 0.06162 21 R21 0.00733 -0.00269 -0.00072 0.06489 22 R22 0.00980 0.00956 -0.00057 0.07124 23 R23 0.01211 0.00433 -0.00047 0.07198 24 R24 -0.00125 0.00164 -0.00076 0.07408 25 R25 0.00149 0.00135 0.00000 0.08140 26 R26 -0.00222 0.00030 0.00114 0.08389 27 A1 0.05826 -0.06070 -0.00124 0.08684 28 A2 -0.04242 0.02246 -0.00044 0.09465 29 A3 -0.01134 0.01223 -0.00088 0.09931 30 A4 0.07152 -0.01607 0.00008 0.10477 31 A5 0.02694 -0.05891 -0.00106 0.11515 32 A6 -0.01161 0.02183 0.00094 0.11729 33 A7 -0.01712 0.01527 -0.00022 0.12719 34 A8 0.00446 -0.00636 -0.00031 0.14062 35 A9 0.02335 -0.01966 0.00037 0.15357 36 A10 -0.01697 0.01568 -0.00012 0.15632 37 A11 0.02244 -0.01962 -0.00018 0.17820 38 A12 0.00312 -0.00687 0.00034 0.19082 39 A13 0.05874 -0.03982 0.00325 0.19676 40 A14 -0.03748 0.02316 0.00052 0.23387 41 A15 -0.01670 0.01279 -0.00155 0.24066 42 A16 0.05149 -0.04544 0.00106 0.25034 43 A17 0.03431 -0.06426 0.00007 0.26044 44 A18 -0.00406 0.02380 0.00209 0.28501 45 A19 0.02080 -0.06034 0.00006 0.30512 46 A20 0.02686 -0.01246 -0.00012 0.32630 47 A21 0.10920 -0.06628 -0.00037 0.35408 48 A22 -0.00583 0.01614 0.00059 0.35616 49 A23 -0.02433 0.01812 -0.00009 0.35727 50 A24 -0.04863 0.03230 -0.00006 0.36419 51 A25 0.00268 -0.00956 0.00013 0.36423 52 A26 -0.00448 0.00116 -0.00007 0.36870 53 A27 0.00178 0.00810 0.00019 0.36965 54 A28 0.01751 -0.01327 0.00006 0.36968 55 A29 0.00670 0.00151 -0.00028 0.36977 56 A30 -0.01261 -0.00764 -0.00030 0.38177 57 A31 0.09370 -0.03148 -0.00010 0.40056 58 A32 0.00586 0.00612 -0.00042 0.42044 59 A33 -0.03423 0.04747 -0.00015 0.43732 60 A34 -0.04814 -0.02076 0.00154 0.44363 61 A35 -0.01052 -0.01711 0.00279 0.44718 62 A36 0.06344 -0.05931 0.00032 1.11238 63 A37 0.11642 -0.05702 0.00061 1.11264 64 A38 -0.01812 0.00220 0.000001000.00000 65 A39 -0.04897 0.03357 0.000001000.00000 66 A40 -0.01418 0.02740 0.000001000.00000 67 A41 -0.02203 0.01194 0.000001000.00000 68 A42 -0.02772 -0.00281 0.000001000.00000 69 A43 0.02207 -0.01194 0.000001000.00000 70 A44 0.04365 0.04745 0.000001000.00000 71 A45 -0.00495 -0.02396 0.000001000.00000 72 A46 -0.01107 -0.02854 0.000001000.00000 73 A47 -0.00799 0.01885 0.000001000.00000 74 A48 -0.00555 0.01068 0.000001000.00000 75 A49 0.00643 -0.02456 0.000001000.00000 76 A50 0.00594 0.01785 0.000001000.00000 77 A51 -0.00133 -0.02312 0.000001000.00000 78 A52 0.00332 -0.00444 0.000001000.00000 79 A53 -0.07446 -0.03226 0.000001000.00000 80 D1 0.02572 -0.05882 0.000001000.00000 81 D2 0.07557 -0.10843 0.000001000.00000 82 D3 0.13546 -0.10930 0.000001000.00000 83 D4 0.18531 -0.15891 0.000001000.00000 84 D5 -0.03854 0.04398 0.000001000.00000 85 D6 0.01131 -0.00563 0.000001000.00000 86 D7 -0.04154 0.03812 0.000001000.00000 87 D8 -0.04068 0.01647 0.000001000.00000 88 D9 -0.03508 0.03149 0.000001000.00000 89 D10 -0.02495 0.03330 0.000001000.00000 90 D11 -0.02409 0.01165 0.000001000.00000 91 D12 -0.01849 0.02667 0.000001000.00000 92 D13 -0.03910 0.03195 0.000001000.00000 93 D14 -0.03824 0.01030 0.000001000.00000 94 D15 -0.03264 0.02532 0.000001000.00000 95 D16 -0.17217 0.06037 0.000001000.00000 96 D17 -0.19032 -0.01215 0.000001000.00000 97 D18 -0.17618 0.03030 0.000001000.00000 98 D19 -0.07233 -0.01469 0.000001000.00000 99 D20 -0.09047 -0.08722 0.000001000.00000 100 D21 -0.07633 -0.04477 0.000001000.00000 101 D22 -0.00510 -0.08488 0.000001000.00000 102 D23 -0.02324 -0.15740 0.000001000.00000 103 D24 -0.00910 -0.11496 0.000001000.00000 104 D25 0.02396 0.03041 0.000001000.00000 105 D26 0.06318 -0.01930 0.000001000.00000 106 D27 -0.02283 0.07779 0.000001000.00000 107 D28 0.01639 0.02808 0.000001000.00000 108 D29 -0.04753 0.02268 0.000001000.00000 109 D30 -0.13623 0.09559 0.000001000.00000 110 D31 0.02483 -0.07424 0.000001000.00000 111 D32 -0.08986 0.07465 0.000001000.00000 112 D33 -0.17857 0.14756 0.000001000.00000 113 D34 -0.01750 -0.02227 0.000001000.00000 114 D35 -0.03535 0.03610 0.000001000.00000 115 D36 -0.02395 0.02457 0.000001000.00000 116 D37 -0.03313 0.03374 0.000001000.00000 117 D38 -0.05515 0.04550 0.000001000.00000 118 D39 -0.04375 0.03398 0.000001000.00000 119 D40 -0.05293 0.04315 0.000001000.00000 120 D41 -0.04003 0.04628 0.000001000.00000 121 D42 -0.02863 0.03476 0.000001000.00000 122 D43 -0.03781 0.04393 0.000001000.00000 123 D44 0.08355 -0.13172 0.000001000.00000 124 D45 0.08090 -0.08503 0.000001000.00000 125 D46 0.08564 -0.09869 0.000001000.00000 126 D47 -0.00914 -0.06208 0.000001000.00000 127 D48 -0.01178 -0.01539 0.000001000.00000 128 D49 -0.00705 -0.02905 0.000001000.00000 129 D50 -0.07421 0.02945 0.000001000.00000 130 D51 -0.07685 0.07615 0.000001000.00000 131 D52 -0.07212 0.06249 0.000001000.00000 132 D53 0.04320 -0.03006 0.000001000.00000 133 D54 0.04423 -0.01489 0.000001000.00000 134 D55 0.00680 0.00357 0.000001000.00000 135 D56 0.00783 0.01874 0.000001000.00000 136 D57 0.17812 -0.13906 0.000001000.00000 137 D58 0.17915 -0.12389 0.000001000.00000 138 D59 0.03182 -0.01970 0.000001000.00000 139 D60 -0.02816 0.05232 0.000001000.00000 140 D61 0.15428 -0.09377 0.000001000.00000 141 D62 0.06449 -0.08650 0.000001000.00000 142 D63 0.00451 -0.01449 0.000001000.00000 143 D64 0.18695 -0.16058 0.000001000.00000 144 D65 -0.11337 0.06411 0.000001000.00000 145 D66 -0.17335 0.13613 0.000001000.00000 146 D67 0.00909 -0.00997 0.000001000.00000 147 D68 -0.01445 0.00782 0.000001000.00000 148 D69 -0.01546 -0.00569 0.000001000.00000 149 D70 0.01560 -0.01677 0.000001000.00000 150 D71 0.02239 -0.01543 0.000001000.00000 151 D72 0.02631 -0.05834 0.000001000.00000 152 D73 -0.02345 0.06056 0.000001000.00000 153 D74 -0.01440 0.02038 0.000001000.00000 154 D75 -0.19261 0.15693 0.000001000.00000 155 D76 -0.03114 0.05898 0.000001000.00000 156 D77 -0.02209 0.01879 0.000001000.00000 157 D78 -0.20031 0.15535 0.000001000.00000 158 D79 0.07320 0.00138 0.000001000.00000 159 D80 -0.10502 0.13794 0.000001000.00000 160 D81 -0.13772 -0.05536 0.000001000.00000 161 D82 -0.15237 -0.04372 0.000001000.00000 162 D83 -0.13716 -0.05880 0.000001000.00000 163 D84 0.06121 0.05075 0.000001000.00000 164 D85 0.07023 0.00745 0.000001000.00000 165 D86 0.06355 0.01690 0.000001000.00000 166 D87 0.04195 0.09613 0.000001000.00000 167 D88 0.05097 0.05283 0.000001000.00000 168 D89 0.04429 0.06228 0.000001000.00000 169 D90 0.04983 0.07374 0.000001000.00000 170 D91 0.05885 0.03045 0.000001000.00000 171 D92 0.05217 0.03990 0.000001000.00000 172 D93 0.05874 0.10805 0.000001000.00000 173 D94 0.07509 0.05518 0.000001000.00000 174 D95 0.06438 0.07547 0.000001000.00000 RFO step: Lambda0=1.518219764D-04 Lambda=-2.17147839D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.09430802 RMS(Int)= 0.00383768 Iteration 2 RMS(Cart)= 0.00484932 RMS(Int)= 0.00177133 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00177133 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00177133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58782 -0.00116 0.00000 0.00913 0.01017 2.59799 R2 4.24318 0.00190 0.00000 -0.05137 -0.05419 4.18899 R3 2.87643 -0.00059 0.00000 -0.00266 -0.00268 2.87375 R4 2.02976 0.00002 0.00000 -0.00021 -0.00021 2.02955 R5 2.64286 0.00253 0.00000 -0.00007 0.00131 2.64417 R6 2.02815 -0.00001 0.00000 -0.00031 -0.00031 2.02784 R7 2.58273 -0.00124 0.00000 0.00268 0.00298 2.58571 R8 2.02776 0.00006 0.00000 0.00028 0.00028 2.02805 R9 4.37074 0.00154 0.00000 -0.03268 -0.03278 4.33796 R10 2.86618 -0.00068 0.00000 -0.00180 -0.00069 2.86550 R11 2.02922 0.00013 0.00000 0.00110 0.00110 2.03033 R12 2.80008 -0.00037 0.00000 -0.01045 -0.01158 2.78850 R13 2.59006 0.00024 0.00000 0.02082 0.01948 2.60954 R14 2.00920 -0.00020 0.00000 -0.00189 -0.00189 2.00731 R15 2.64144 0.00076 0.00000 0.00702 0.00681 2.64824 R16 2.25119 0.00055 0.00000 0.00141 0.00141 2.25260 R17 2.63287 0.00033 0.00000 0.00250 0.00346 2.63633 R18 2.80466 -0.00069 0.00000 -0.00887 -0.00968 2.79497 R19 2.24999 0.00042 0.00000 0.00170 0.00170 2.25170 R20 4.85328 -0.00141 0.00000 -0.14021 -0.13887 4.71441 R21 2.00964 -0.00025 0.00000 -0.00180 -0.00180 2.00785 R22 2.94237 0.00196 0.00000 0.01377 0.01329 2.95566 R23 2.03920 -0.00025 0.00000 -0.00004 0.00194 2.04114 R24 2.04988 -0.00003 0.00000 -0.00043 -0.00043 2.04945 R25 2.03721 0.00057 0.00000 0.00483 0.00483 2.04203 R26 2.05161 -0.00039 0.00000 -0.00326 -0.00326 2.04836 A1 1.61687 -0.00002 0.00000 0.03020 0.03043 1.64730 A2 2.08461 -0.00012 0.00000 -0.01465 -0.01431 2.07030 A3 2.09387 0.00031 0.00000 0.00451 0.00422 2.09809 A4 1.76621 -0.00047 0.00000 -0.00316 -0.00587 1.76034 A5 1.70069 0.00024 0.00000 -0.00095 0.00039 1.70108 A6 2.02698 -0.00009 0.00000 -0.00083 -0.00078 2.02620 A7 2.07587 -0.00004 0.00000 0.00283 0.00237 2.07824 A8 2.09370 0.00010 0.00000 0.00025 0.00049 2.09419 A9 2.08444 -0.00005 0.00000 -0.00186 -0.00193 2.08251 A10 2.07876 0.00038 0.00000 0.00005 -0.00111 2.07765 A11 2.08074 0.00000 0.00000 0.00542 0.00577 2.08651 A12 2.09690 -0.00034 0.00000 -0.00494 -0.00434 2.09256 A13 1.66027 -0.00013 0.00000 -0.02618 -0.02684 1.63343 A14 2.09671 -0.00025 0.00000 0.00017 0.00075 2.09746 A15 2.09025 -0.00002 0.00000 0.00430 0.00456 2.09481 A16 1.66900 -0.00001 0.00000 0.02789 0.02544 1.69445 A17 1.73811 -0.00022 0.00000 -0.01000 -0.00765 1.73047 A18 2.02465 0.00041 0.00000 -0.00082 -0.00139 2.02326 A19 1.76690 -0.00105 0.00000 -0.08143 -0.08154 1.68536 A20 1.86915 -0.00012 0.00000 0.00114 -0.00414 1.86501 A21 1.51595 0.00020 0.00000 0.04039 0.04444 1.56039 A22 1.87626 0.00081 0.00000 0.01308 0.01369 1.88995 A23 2.09156 -0.00038 0.00000 0.00020 0.00073 2.09229 A24 2.21465 -0.00005 0.00000 0.00070 -0.00060 2.21405 A25 1.87020 -0.00153 0.00000 -0.02498 -0.02662 1.84358 A26 2.28871 0.00009 0.00000 0.00336 0.00418 2.29289 A27 2.12406 0.00145 0.00000 0.02169 0.02247 2.14653 A28 1.91536 0.00146 0.00000 0.02925 0.03106 1.94642 A29 1.85993 -0.00102 0.00000 -0.01603 -0.01848 1.84145 A30 2.13641 0.00115 0.00000 0.02053 0.02330 2.15971 A31 1.27866 0.00031 0.00000 0.13912 0.14176 1.42042 A32 2.28682 -0.00013 0.00000 -0.00451 -0.00485 2.28198 A33 1.62964 0.00038 0.00000 0.04137 0.03756 1.66720 A34 1.74089 -0.00056 0.00000 -0.14331 -0.14303 1.59786 A35 1.86240 0.00039 0.00000 0.02638 0.02162 1.88402 A36 1.64594 -0.00046 0.00000 0.02626 0.02551 1.67145 A37 1.62116 -0.00018 0.00000 -0.02032 -0.01724 1.60392 A38 1.88975 0.00038 0.00000 0.00187 0.00288 1.89262 A39 2.20888 -0.00014 0.00000 0.00041 0.00007 2.20895 A40 2.08468 -0.00014 0.00000 -0.01637 -0.01654 2.06813 A41 1.97193 0.00012 0.00000 -0.00689 -0.00807 1.96386 A42 1.96139 -0.00006 0.00000 -0.00084 -0.00081 1.96058 A43 1.84031 -0.00040 0.00000 -0.00276 -0.00293 1.83738 A44 1.94109 -0.00015 0.00000 -0.01046 -0.01108 1.93001 A45 1.88459 0.00048 0.00000 0.02566 0.02685 1.91144 A46 1.85612 0.00002 0.00000 -0.00240 -0.00161 1.85450 A47 1.95933 0.00012 0.00000 0.00690 0.00614 1.96547 A48 1.93676 -0.00020 0.00000 -0.00736 -0.00723 1.92953 A49 1.86228 -0.00040 0.00000 -0.01601 -0.01569 1.84658 A50 1.95416 0.00009 0.00000 0.00275 0.00210 1.95626 A51 1.89412 0.00017 0.00000 0.01304 0.01424 1.90836 A52 1.85097 0.00020 0.00000 -0.00010 -0.00038 1.85060 A53 1.81031 0.00035 0.00000 -0.00385 -0.00893 1.80138 D1 -1.21673 0.00043 0.00000 0.01393 0.01724 -1.19948 D2 1.66630 0.00046 0.00000 0.01893 0.02104 1.68735 D3 0.60594 -0.00015 0.00000 0.02538 0.02538 0.63132 D4 -2.79421 -0.00012 0.00000 0.03039 0.02918 -2.76503 D5 -2.96471 0.00011 0.00000 -0.00357 -0.00224 -2.96695 D6 -0.08168 0.00015 0.00000 0.00143 0.00156 -0.08012 D7 1.17967 -0.00043 0.00000 -0.14834 -0.14889 1.03078 D8 3.10901 -0.00011 0.00000 -0.13211 -0.13179 2.97722 D9 -1.08281 -0.00032 0.00000 -0.14831 -0.14814 -1.23095 D10 -0.92712 -0.00022 0.00000 -0.14043 -0.14096 -1.06808 D11 1.00222 0.00010 0.00000 -0.12420 -0.12386 0.87836 D12 3.09358 -0.00011 0.00000 -0.14040 -0.14021 2.95338 D13 -2.99714 -0.00008 0.00000 -0.13847 -0.13876 -3.13590 D14 -1.06779 0.00024 0.00000 -0.12224 -0.12166 -1.18946 D15 1.02357 0.00003 0.00000 -0.13843 -0.13801 0.88556 D16 -0.56655 0.00029 0.00000 -0.06614 -0.06549 -0.63204 D17 -2.78053 0.00044 0.00000 -0.04538 -0.04319 -2.82372 D18 1.48789 0.00069 0.00000 -0.04049 -0.03916 1.44873 D19 1.17064 -0.00006 0.00000 -0.03658 -0.03732 1.13332 D20 -1.04335 0.00010 0.00000 -0.01583 -0.01502 -1.05837 D21 -3.05812 0.00034 0.00000 -0.01093 -0.01098 -3.06910 D22 2.98813 -0.00006 0.00000 -0.03972 -0.04037 2.94777 D23 0.77415 0.00009 0.00000 -0.01896 -0.01807 0.75608 D24 -1.24062 0.00033 0.00000 -0.01406 -0.01403 -1.25465 D25 -0.01049 -0.00016 0.00000 0.00796 0.00775 -0.00274 D26 2.88498 -0.00003 0.00000 0.00964 0.00860 2.89358 D27 -2.89491 -0.00021 0.00000 0.00267 0.00362 -2.89129 D28 0.00056 -0.00008 0.00000 0.00436 0.00447 0.00503 D29 1.14020 0.00020 0.00000 0.02134 0.01830 1.15850 D30 -0.59727 0.00034 0.00000 0.00443 0.00458 -0.59269 D31 2.95740 -0.00014 0.00000 -0.00543 -0.00605 2.95135 D32 -1.75295 0.00002 0.00000 0.01814 0.01599 -1.73696 D33 2.79277 0.00015 0.00000 0.00123 0.00227 2.79504 D34 0.06425 -0.00032 0.00000 -0.00863 -0.00835 0.05590 D35 -2.80394 -0.00053 0.00000 -0.13067 -0.12957 -2.93351 D36 -0.84132 -0.00012 0.00000 -0.14966 -0.14789 -0.98921 D37 1.38818 -0.00013 0.00000 -0.13473 -0.13323 1.25495 D38 -0.69178 -0.00080 0.00000 -0.13034 -0.12956 -0.82134 D39 1.27084 -0.00039 0.00000 -0.14933 -0.14788 1.12296 D40 -2.78285 -0.00040 0.00000 -0.13441 -0.13322 -2.91607 D41 1.36088 -0.00043 0.00000 -0.12643 -0.12639 1.23449 D42 -2.95968 -0.00002 0.00000 -0.14542 -0.14472 -3.10440 D43 -0.73019 -0.00002 0.00000 -0.13050 -0.13006 -0.86025 D44 0.56523 -0.00022 0.00000 -0.04744 -0.04685 0.51838 D45 2.76672 -0.00015 0.00000 -0.04425 -0.04503 2.72169 D46 -1.50764 -0.00024 0.00000 -0.05715 -0.05772 -1.56536 D47 -1.16728 -0.00001 0.00000 -0.03364 -0.03088 -1.19816 D48 1.03421 0.00005 0.00000 -0.03044 -0.02906 1.00515 D49 3.04304 -0.00004 0.00000 -0.04334 -0.04175 3.00129 D50 -2.97452 0.00015 0.00000 -0.03678 -0.03530 -3.00983 D51 -0.77304 0.00022 0.00000 -0.03358 -0.03349 -0.80652 D52 1.23579 0.00012 0.00000 -0.04648 -0.04617 1.18962 D53 1.91168 0.00041 0.00000 -0.04867 -0.05473 1.85695 D54 -1.20734 -0.00017 0.00000 -0.05276 -0.05639 -1.26373 D55 -0.04555 0.00071 0.00000 -0.02011 -0.02102 -0.06657 D56 3.11862 0.00013 0.00000 -0.02419 -0.02268 3.09594 D57 -2.75118 -0.00006 0.00000 -0.04874 -0.05020 -2.80138 D58 0.41299 -0.00064 0.00000 -0.05282 -0.05187 0.36112 D59 -0.18301 0.00036 0.00000 0.15784 0.15914 -0.02387 D60 -1.93649 0.00057 0.00000 0.11756 0.12069 -1.81579 D61 1.67995 0.00037 0.00000 0.15332 0.15447 1.83442 D62 1.70374 -0.00054 0.00000 0.07173 0.07108 1.77482 D63 -0.04974 -0.00032 0.00000 0.03145 0.03264 -0.01710 D64 -2.71649 -0.00053 0.00000 0.06721 0.06641 -2.65007 D65 -1.91360 0.00022 0.00000 0.10318 0.10372 -1.80988 D66 2.61611 0.00044 0.00000 0.06290 0.06528 2.68139 D67 -0.05064 0.00023 0.00000 0.09866 0.09905 0.04842 D68 0.12923 -0.00077 0.00000 0.00131 0.00212 0.13135 D69 -3.03235 -0.00027 0.00000 0.00472 0.00340 -3.02895 D70 -0.15799 0.00057 0.00000 0.01709 0.01686 -0.14113 D71 2.99052 0.00056 0.00000 0.01779 0.01926 3.00978 D72 -1.70340 -0.00025 0.00000 -0.07532 -0.06755 -1.77095 D73 -1.77747 -0.00056 0.00000 -0.07165 -0.06707 -1.84454 D74 0.12802 -0.00024 0.00000 -0.03317 -0.03335 0.09467 D75 2.83428 -0.00007 0.00000 -0.06109 -0.05926 2.77503 D76 1.35638 -0.00055 0.00000 -0.07230 -0.06955 1.28683 D77 -3.02132 -0.00023 0.00000 -0.03382 -0.03583 -3.05716 D78 -0.31506 -0.00006 0.00000 -0.06174 -0.06174 -0.37679 D79 1.41141 0.00022 0.00000 0.12456 0.12433 1.53574 D80 -2.16551 0.00039 0.00000 0.09664 0.09843 -2.06709 D81 1.97220 -0.00084 0.00000 -0.18817 -0.18122 1.79097 D82 0.11705 0.00034 0.00000 -0.15548 -0.15682 -0.03976 D83 -2.19780 0.00050 0.00000 -0.12855 -0.13176 -2.32956 D84 0.00021 -0.00016 0.00000 0.07355 0.07315 0.07337 D85 -2.19181 -0.00006 0.00000 0.07578 0.07632 -2.11549 D86 2.05425 -0.00047 0.00000 0.06623 0.06659 2.12084 D87 2.22491 -0.00027 0.00000 0.05809 0.05665 2.28157 D88 0.03289 -0.00017 0.00000 0.06033 0.05982 0.09271 D89 -2.00424 -0.00058 0.00000 0.05077 0.05009 -1.95415 D90 -2.02808 -0.00004 0.00000 0.06463 0.06439 -1.96369 D91 2.06308 0.00005 0.00000 0.06686 0.06756 2.13064 D92 0.02595 -0.00035 0.00000 0.05731 0.05783 0.08379 D93 0.64690 0.00026 0.00000 0.08327 0.08525 0.73215 D94 -1.58351 0.00026 0.00000 0.10187 0.10564 -1.47787 D95 2.65208 -0.00024 0.00000 0.07813 0.08039 2.73247 Item Value Threshold Converged? Maximum Force 0.002528 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.393958 0.001800 NO RMS Displacement 0.094050 0.001200 NO Predicted change in Energy=-1.526460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456689 0.754839 -0.570159 2 6 0 0.050980 0.114693 0.576871 3 6 0 -0.079069 -1.278457 0.568337 4 6 0 0.198178 -1.964402 -0.582690 5 6 0 2.431723 -1.437137 -0.529723 6 6 0 2.744397 -1.889724 -1.898968 7 8 0 2.919667 -0.721002 -2.652138 8 6 0 2.911280 0.415405 -1.842960 9 6 0 2.517277 -0.059232 -0.498702 10 6 0 -0.017562 0.216903 -1.911171 11 6 0 -0.108397 -1.344385 -1.932107 12 1 0 0.717204 1.796438 -0.544448 13 1 0 0.064159 0.635468 1.515025 14 1 0 -0.168509 -1.807365 1.497855 15 1 0 0.275129 -3.035893 -0.564676 16 1 0 2.557875 -2.101917 0.289101 17 8 0 2.829982 -2.982555 -2.367279 18 8 0 3.170677 1.509862 -2.236230 19 1 0 2.763028 0.540889 0.342953 20 1 0 0.586035 0.573187 -2.732997 21 1 0 -1.006023 0.639317 -2.055039 22 1 0 0.517042 -1.777498 -2.699524 23 1 0 -1.123265 -1.641786 -2.169864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374796 0.000000 3 C 2.391130 1.399233 0.000000 4 C 2.731529 2.385138 1.368301 0.000000 5 C 2.950788 3.049699 2.744993 2.295547 0.000000 6 C 3.740729 4.171566 3.799105 2.867298 1.475612 7 O 3.546689 4.399346 4.435609 3.638015 2.292505 8 C 2.785724 3.758634 4.198298 3.822654 2.320879 9 C 2.216719 2.696244 3.060408 3.002490 1.380907 10 C 1.520725 2.491084 2.896178 2.563102 3.262398 11 C 2.565339 2.906765 2.501485 1.516356 2.903015 12 H 1.073992 2.128257 3.365608 3.796678 3.660027 13 H 2.125164 1.073086 2.140057 3.343306 3.752605 14 H 3.351484 2.142591 1.073195 2.118440 3.318034 15 H 3.795081 3.358506 2.120790 1.074402 2.684797 16 H 3.648885 3.358674 2.776604 2.519346 1.062224 17 O 4.778104 5.097432 4.470388 3.338830 2.433832 18 O 3.272856 4.426347 5.118708 4.862145 3.484684 19 H 2.489728 2.755279 3.382061 3.702939 2.187216 20 H 2.174304 3.384040 3.843144 3.348673 3.507475 21 H 2.087520 2.884343 3.379231 3.224478 4.296085 22 H 3.309164 3.812134 3.359063 2.148859 2.913741 23 H 3.286202 3.465346 2.952981 2.090314 3.920444 6 7 8 9 10 6 C 0.000000 7 O 1.401391 0.000000 8 C 2.311841 1.395084 0.000000 9 C 2.315822 2.288480 1.479036 0.000000 10 C 3.473679 3.171121 2.936354 2.914915 0.000000 11 C 2.904639 3.174307 3.496178 3.255831 1.564068 12 H 4.419506 3.953569 2.899545 2.585704 2.214214 13 H 5.021516 5.230600 4.408014 3.248922 3.452636 14 H 4.475513 5.285779 5.058345 3.775667 3.967607 15 H 3.031719 4.087761 4.527114 3.727210 3.532619 16 H 2.206233 3.269359 3.317754 2.189713 4.104997 17 O 1.192023 2.281186 3.439135 3.483559 4.307328 18 O 3.442767 2.283143 1.191547 2.430636 3.455760 19 H 3.306726 3.253840 2.194525 1.062507 3.594123 20 H 3.379358 2.669700 2.494759 3.020219 1.080123 21 H 4.526153 4.197385 3.929425 3.914563 1.084522 22 H 2.369514 2.625078 3.357812 3.434676 2.210189 23 H 3.885057 4.174414 4.540535 4.307065 2.178125 11 12 13 14 15 11 C 0.000000 12 H 3.531570 0.000000 13 H 3.978984 2.452702 0.000000 14 H 3.461590 4.235904 2.453949 0.000000 15 H 2.208656 4.852552 4.224755 2.441337 0.000000 16 H 3.551990 4.390905 3.900613 2.996835 2.610014 17 O 3.392204 5.534015 5.984326 5.031032 3.127219 18 O 4.357929 2.993958 4.948427 6.008124 5.642887 19 H 4.120102 2.559156 2.943907 3.929632 4.450483 20 H 2.191060 2.510637 4.280412 4.912889 4.221817 21 H 2.180807 2.567163 3.727018 4.394399 4.167697 22 H 1.080597 4.178210 4.877493 4.253101 2.489911 23 H 1.083943 4.225008 4.491578 3.793565 2.544734 16 17 18 19 20 16 H 0.000000 17 O 2.811748 0.000000 18 O 4.449469 4.507223 0.000000 19 H 2.651304 4.445728 2.785187 0.000000 20 H 4.491927 4.220467 2.793655 3.768528 0.000000 21 H 5.070575 5.284921 4.270305 4.468310 1.731662 22 H 3.633474 2.629114 4.250077 4.435768 2.351936 23 H 4.450733 4.179090 5.326841 5.116795 2.853933 21 22 23 21 H 0.000000 22 H 2.928495 0.000000 23 H 2.286999 1.729036 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291650 1.386982 0.127124 2 6 0 2.248078 0.781085 -0.652746 3 6 0 2.321548 -0.616027 -0.675849 4 6 0 1.441226 -1.340062 0.081155 5 6 0 -0.381557 -0.681574 -1.149046 6 6 0 -1.406569 -1.181524 -0.212654 7 8 0 -1.942265 -0.042768 0.403919 8 6 0 -1.464765 1.129392 -0.182847 9 6 0 -0.405850 0.698843 -1.121396 10 6 0 0.936861 0.757451 1.465189 11 6 0 0.967124 -0.805633 1.418670 12 1 0 1.111141 2.442003 0.038776 13 1 0 2.765235 1.346954 -1.403649 14 1 0 2.896713 -1.103204 -1.439781 15 1 0 1.363624 -2.403086 -0.054114 16 1 0 -0.050198 -1.297073 -1.948847 17 8 0 -1.759749 -2.289082 0.050973 18 8 0 -1.874000 2.216584 0.082344 19 1 0 -0.134160 1.352667 -1.913620 20 1 0 -0.011694 1.107728 1.844945 21 1 0 1.691472 1.114009 2.157732 22 1 0 0.013134 -1.238536 1.683603 23 1 0 1.676374 -1.172931 2.151465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1930588 0.9053023 0.6861532 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9633251598 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998390 0.043200 0.002409 0.036670 Ang= 6.50 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602517795 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158212 -0.002231500 0.001525738 2 6 0.000302966 -0.001240720 -0.000090000 3 6 -0.000494579 0.003658180 0.000895280 4 6 0.002921846 0.001078400 -0.000515864 5 6 -0.001707844 0.003654363 0.001893702 6 6 0.000210033 0.006752814 0.004141591 7 8 0.003205132 0.000220235 -0.011722393 8 6 -0.000840436 -0.008326011 0.003218917 9 6 -0.001994683 -0.004071911 0.003261622 10 6 0.001661207 -0.003168627 -0.001341768 11 6 0.000256517 -0.000184339 -0.000153316 12 1 -0.000608666 0.000077573 0.000248959 13 1 -0.000144220 0.000015214 0.000126725 14 1 -0.000171753 0.000604361 0.000190608 15 1 0.000497451 0.000357257 -0.000031438 16 1 0.000800992 0.000324675 0.001073646 17 8 0.000333302 0.003832096 -0.001822450 18 8 -0.000829749 -0.003444701 -0.003053574 19 1 -0.000522527 -0.000549648 0.002256661 20 1 0.001036071 0.001020851 0.001592813 21 1 -0.000867808 -0.002150779 -0.000741808 22 1 -0.001882918 0.001967997 -0.000217359 23 1 -0.001318545 0.001804220 -0.000736291 ------------------------------------------------------------------- Cartesian Forces: Max 0.011722393 RMS 0.002588989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008509044 RMS 0.001674009 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01783 0.00002 0.00996 0.01826 0.01965 Eigenvalues --- 0.02027 0.02285 0.02324 0.02934 0.03131 Eigenvalues --- 0.03525 0.03559 0.03734 0.03905 0.04465 Eigenvalues --- 0.04486 0.04873 0.05175 0.05229 0.06101 Eigenvalues --- 0.06504 0.07104 0.07203 0.07458 0.08227 Eigenvalues --- 0.08528 0.08801 0.09618 0.09863 0.10423 Eigenvalues --- 0.11363 0.11728 0.12582 0.13947 0.15361 Eigenvalues --- 0.15643 0.17839 0.19096 0.19873 0.23371 Eigenvalues --- 0.24025 0.25083 0.26069 0.28554 0.30549 Eigenvalues --- 0.32682 0.35409 0.35620 0.35727 0.36419 Eigenvalues --- 0.36423 0.36870 0.36966 0.36968 0.36978 Eigenvalues --- 0.38121 0.40037 0.42021 0.43710 0.44465 Eigenvalues --- 0.44773 1.11240 1.112721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D75 1 0.44702 0.42388 0.29761 -0.16805 0.16091 D4 D78 D23 D33 D57 1 -0.16067 0.16056 -0.15194 0.14753 -0.13284 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07295 -0.06638 -0.00114 -0.01783 2 R2 -0.28522 0.44702 -0.00088 0.00002 3 R3 0.01811 -0.01489 0.00015 0.00996 4 R4 0.00281 0.00024 -0.00061 0.01826 5 R5 -0.04812 0.07357 -0.00018 0.01965 6 R6 -0.00083 0.00080 -0.00035 0.02027 7 R7 0.07454 -0.06148 -0.00016 0.02285 8 R8 -0.00085 0.00139 -0.00027 0.02324 9 R9 -0.34799 0.42388 0.00034 0.02934 10 R10 0.02137 -0.01382 -0.00104 0.03131 11 R11 0.00266 -0.00049 0.00007 0.03525 12 R12 0.00686 0.00258 -0.00015 0.03559 13 R13 0.07659 -0.06886 0.00069 0.03734 14 R14 0.00837 -0.00276 0.00037 0.03905 15 R15 -0.01411 -0.00732 0.00040 0.04465 16 R16 -0.00046 0.00037 0.00099 0.04486 17 R17 -0.00063 0.00346 0.00002 0.04873 18 R18 0.01090 -0.01321 -0.00183 0.05175 19 R19 -0.00026 0.00006 0.00012 0.05229 20 R20 0.20898 0.29761 0.00068 0.06101 21 R21 0.00827 -0.00316 0.00173 0.06504 22 R22 0.00740 0.01176 -0.00006 0.07104 23 R23 0.01232 0.00430 0.00067 0.07203 24 R24 -0.00131 0.00160 -0.00038 0.07458 25 R25 0.00087 0.00189 -0.00266 0.08227 26 R26 -0.00177 0.00005 -0.00201 0.08528 27 A1 0.05957 -0.06396 0.00094 0.08801 28 A2 -0.04422 0.02452 0.00072 0.09618 29 A3 -0.01555 0.01511 0.00012 0.09863 30 A4 0.06860 -0.01390 0.00095 0.10423 31 A5 0.03291 -0.05994 0.00108 0.11363 32 A6 -0.01165 0.02168 -0.00079 0.11728 33 A7 -0.01791 0.01504 -0.00103 0.12582 34 A8 0.00484 -0.00669 -0.00071 0.13947 35 A9 0.02472 -0.01924 -0.00006 0.15361 36 A10 -0.01897 0.01693 -0.00072 0.15643 37 A11 0.02378 -0.01971 0.00198 0.17839 38 A12 0.00490 -0.00759 -0.00190 0.19096 39 A13 0.06513 -0.03433 -0.01256 0.19873 40 A14 -0.03975 0.02178 -0.00198 0.23371 41 A15 -0.01591 0.01031 -0.00739 0.24025 42 A16 0.04939 -0.05048 -0.00640 0.25083 43 A17 0.03960 -0.06448 -0.00022 0.26069 44 A18 -0.00484 0.02581 -0.00440 0.28554 45 A19 0.03503 -0.05361 -0.00156 0.30549 46 A20 0.02654 -0.01025 -0.00678 0.32682 47 A21 0.11011 -0.07321 0.00088 0.35409 48 A22 -0.00501 0.01495 -0.00186 0.35620 49 A23 -0.02067 0.01380 0.00031 0.35727 50 A24 -0.05321 0.03246 0.00011 0.36419 51 A25 0.00528 -0.01155 -0.00037 0.36423 52 A26 -0.00465 0.00029 0.00004 0.36870 53 A27 -0.00070 0.01097 -0.00069 0.36966 54 A28 0.01437 -0.00869 -0.00010 0.36968 55 A29 0.01059 -0.00314 0.00130 0.36978 56 A30 -0.01509 -0.00438 0.00138 0.38121 57 A31 0.07719 -0.04968 -0.00423 0.40037 58 A32 0.00442 0.00751 0.00281 0.42021 59 A33 -0.05555 0.04426 -0.00573 0.43710 60 A34 -0.02051 -0.00057 -0.00431 0.44465 61 A35 -0.01339 -0.01702 -0.00504 0.44773 62 A36 0.06568 -0.06479 -0.00142 1.11240 63 A37 0.12119 -0.05280 -0.00338 1.11272 64 A38 -0.02253 0.00601 0.000001000.00000 65 A39 -0.05293 0.03374 0.000001000.00000 66 A40 -0.01234 0.02749 0.000001000.00000 67 A41 -0.02295 0.01262 0.000001000.00000 68 A42 -0.03087 -0.00333 0.000001000.00000 69 A43 0.02450 -0.01229 0.000001000.00000 70 A44 0.04648 0.04848 0.000001000.00000 71 A45 -0.00826 -0.02397 0.000001000.00000 72 A46 -0.00948 -0.02863 0.000001000.00000 73 A47 -0.00997 0.01718 0.000001000.00000 74 A48 -0.00465 0.00932 0.000001000.00000 75 A49 0.01013 -0.02554 0.000001000.00000 76 A50 0.00454 0.02047 0.000001000.00000 77 A51 -0.00277 -0.02250 0.000001000.00000 78 A52 0.00391 -0.00377 0.000001000.00000 79 A53 -0.07380 -0.03381 0.000001000.00000 80 D1 0.03029 -0.06164 0.000001000.00000 81 D2 0.08544 -0.11263 0.000001000.00000 82 D3 0.13487 -0.10969 0.000001000.00000 83 D4 0.19002 -0.16067 0.000001000.00000 84 D5 -0.04159 0.04470 0.000001000.00000 85 D6 0.01356 -0.00628 0.000001000.00000 86 D7 -0.01780 0.04832 0.000001000.00000 87 D8 -0.01976 0.02563 0.000001000.00000 88 D9 -0.00988 0.04027 0.000001000.00000 89 D10 -0.00157 0.04273 0.000001000.00000 90 D11 -0.00353 0.02004 0.000001000.00000 91 D12 0.00636 0.03468 0.000001000.00000 92 D13 -0.01623 0.04084 0.000001000.00000 93 D14 -0.01819 0.01816 0.000001000.00000 94 D15 -0.00831 0.03279 0.000001000.00000 95 D16 -0.16116 0.06720 0.000001000.00000 96 D17 -0.18057 -0.00554 0.000001000.00000 97 D18 -0.16828 0.03731 0.000001000.00000 98 D19 -0.06359 -0.00902 0.000001000.00000 99 D20 -0.08300 -0.08176 0.000001000.00000 100 D21 -0.07071 -0.03891 0.000001000.00000 101 D22 0.00871 -0.07920 0.000001000.00000 102 D23 -0.01071 -0.15194 0.000001000.00000 103 D24 0.00158 -0.10909 0.000001000.00000 104 D25 0.02188 0.02690 0.000001000.00000 105 D26 0.06676 -0.02140 0.000001000.00000 106 D27 -0.03001 0.07573 0.000001000.00000 107 D28 0.01487 0.02743 0.000001000.00000 108 D29 -0.05215 0.02133 0.000001000.00000 109 D30 -0.14238 0.09734 0.000001000.00000 110 D31 0.03065 -0.07301 0.000001000.00000 111 D32 -0.09988 0.07152 0.000001000.00000 112 D33 -0.19011 0.14753 0.000001000.00000 113 D34 -0.01708 -0.02283 0.000001000.00000 114 D35 -0.01575 0.04120 0.000001000.00000 115 D36 -0.00171 0.03489 0.000001000.00000 116 D37 -0.01079 0.03950 0.000001000.00000 117 D38 -0.03704 0.04965 0.000001000.00000 118 D39 -0.02299 0.04333 0.000001000.00000 119 D40 -0.03207 0.04794 0.000001000.00000 120 D41 -0.02091 0.04940 0.000001000.00000 121 D42 -0.00687 0.04309 0.000001000.00000 122 D43 -0.01595 0.04770 0.000001000.00000 123 D44 0.09957 -0.12707 0.000001000.00000 124 D45 0.09425 -0.07925 0.000001000.00000 125 D46 0.10206 -0.09297 0.000001000.00000 126 D47 0.00144 -0.06070 0.000001000.00000 127 D48 -0.00388 -0.01288 0.000001000.00000 128 D49 0.00393 -0.02660 0.000001000.00000 129 D50 -0.06870 0.03317 0.000001000.00000 130 D51 -0.07402 0.08099 0.000001000.00000 131 D52 -0.06620 0.06727 0.000001000.00000 132 D53 0.05053 -0.01857 0.000001000.00000 133 D54 0.05451 -0.00282 0.000001000.00000 134 D55 0.00924 0.01001 0.000001000.00000 135 D56 0.01322 0.02576 0.000001000.00000 136 D57 0.19589 -0.13284 0.000001000.00000 137 D58 0.19987 -0.11709 0.000001000.00000 138 D59 0.01294 -0.04146 0.000001000.00000 139 D60 -0.04655 0.03636 0.000001000.00000 140 D61 0.13712 -0.10948 0.000001000.00000 141 D62 0.06119 -0.10003 0.000001000.00000 142 D63 0.00169 -0.02221 0.000001000.00000 143 D64 0.18536 -0.16805 0.000001000.00000 144 D65 -0.13114 0.04954 0.000001000.00000 145 D66 -0.19064 0.12737 0.000001000.00000 146 D67 -0.00697 -0.01848 0.000001000.00000 147 D68 -0.01598 0.00532 0.000001000.00000 148 D69 -0.01961 -0.00890 0.000001000.00000 149 D70 0.01599 -0.01894 0.000001000.00000 150 D71 0.02433 -0.01871 0.000001000.00000 151 D72 0.05480 -0.05232 0.000001000.00000 152 D73 -0.01841 0.06853 0.000001000.00000 153 D74 -0.01218 0.02589 0.000001000.00000 154 D75 -0.19208 0.16091 0.000001000.00000 155 D76 -0.02770 0.06819 0.000001000.00000 156 D77 -0.02147 0.02554 0.000001000.00000 157 D78 -0.20137 0.16056 0.000001000.00000 158 D79 0.05387 -0.01413 0.000001000.00000 159 D80 -0.12602 0.12090 0.000001000.00000 160 D81 -0.09527 -0.04073 0.000001000.00000 161 D82 -0.11790 -0.02878 0.000001000.00000 162 D83 -0.11255 -0.04163 0.000001000.00000 163 D84 0.04473 0.04260 0.000001000.00000 164 D85 0.05527 0.00007 0.000001000.00000 165 D86 0.04945 0.00671 0.000001000.00000 166 D87 0.02279 0.08643 0.000001000.00000 167 D88 0.03332 0.04390 0.000001000.00000 168 D89 0.02750 0.05054 0.000001000.00000 169 D90 0.03354 0.06561 0.000001000.00000 170 D91 0.04407 0.02308 0.000001000.00000 171 D92 0.03825 0.02971 0.000001000.00000 172 D93 0.03848 0.09209 0.000001000.00000 173 D94 0.05609 0.03954 0.000001000.00000 174 D95 0.04650 0.05895 0.000001000.00000 RFO step: Lambda0=7.209701193D-05 Lambda=-2.44030157D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03714492 RMS(Int)= 0.00088366 Iteration 2 RMS(Cart)= 0.00112950 RMS(Int)= 0.00035713 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00035713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59799 -0.00158 0.00000 -0.00970 -0.00962 2.58837 R2 4.18899 -0.00039 0.00000 0.02692 0.02627 4.21526 R3 2.87375 0.00089 0.00000 -0.00078 -0.00102 2.87274 R4 2.02955 -0.00007 0.00000 -0.00037 -0.00037 2.02918 R5 2.64417 -0.00361 0.00000 -0.00283 -0.00249 2.64168 R6 2.02784 0.00012 0.00000 0.00042 0.00042 2.02826 R7 2.58571 0.00181 0.00000 0.00150 0.00175 2.58746 R8 2.02805 -0.00012 0.00000 -0.00019 -0.00019 2.02785 R9 4.33796 -0.00047 0.00000 0.01900 0.01893 4.35688 R10 2.86550 0.00097 0.00000 0.00396 0.00378 2.86928 R11 2.03033 -0.00032 0.00000 -0.00091 -0.00091 2.02942 R12 2.78850 0.00197 0.00000 0.00773 0.00767 2.79617 R13 2.60954 -0.00820 0.00000 -0.02512 -0.02537 2.58417 R14 2.00731 0.00072 0.00000 0.00157 0.00157 2.00888 R15 2.64824 -0.00244 0.00000 -0.00793 -0.00774 2.64050 R16 2.25260 -0.00277 0.00000 -0.00291 -0.00291 2.24969 R17 2.63633 -0.00189 0.00000 -0.00709 -0.00698 2.62935 R18 2.79497 0.00354 0.00000 0.01747 0.01751 2.81249 R19 2.25170 -0.00234 0.00000 -0.00238 -0.00238 2.24932 R20 4.71441 -0.00067 0.00000 -0.02509 -0.02444 4.68997 R21 2.00785 0.00136 0.00000 0.00372 0.00372 2.01157 R22 2.95566 -0.00544 0.00000 -0.01719 -0.01746 2.93820 R23 2.04114 0.00001 0.00000 0.00015 0.00023 2.04136 R24 2.04945 0.00005 0.00000 0.00063 0.00063 2.05008 R25 2.04203 -0.00172 0.00000 -0.00481 -0.00481 2.03722 R26 2.04836 0.00090 0.00000 0.00243 0.00243 2.05078 A1 1.64730 -0.00011 0.00000 0.00427 0.00460 1.65190 A2 2.07030 0.00089 0.00000 0.00397 0.00410 2.07440 A3 2.09809 -0.00068 0.00000 -0.00274 -0.00268 2.09541 A4 1.76034 -0.00017 0.00000 -0.00943 -0.01018 1.75016 A5 1.70108 0.00047 0.00000 0.00114 0.00128 1.70235 A6 2.02620 -0.00030 0.00000 0.00042 0.00036 2.02656 A7 2.07824 -0.00070 0.00000 -0.00492 -0.00517 2.07307 A8 2.09419 0.00042 0.00000 0.00458 0.00468 2.09886 A9 2.08251 0.00028 0.00000 0.00021 0.00033 2.08283 A10 2.07765 -0.00031 0.00000 0.00134 0.00127 2.07892 A11 2.08651 -0.00051 0.00000 -0.00534 -0.00535 2.08116 A12 2.09256 0.00082 0.00000 0.00356 0.00363 2.09619 A13 1.63343 -0.00059 0.00000 -0.01088 -0.01056 1.62287 A14 2.09746 0.00031 0.00000 0.00448 0.00458 2.10204 A15 2.09481 0.00023 0.00000 0.00299 0.00286 2.09767 A16 1.69445 0.00075 0.00000 0.00755 0.00669 1.70113 A17 1.73047 0.00007 0.00000 -0.01330 -0.01296 1.71751 A18 2.02326 -0.00061 0.00000 -0.00087 -0.00093 2.02233 A19 1.68536 0.00079 0.00000 -0.02851 -0.02874 1.65662 A20 1.86501 0.00010 0.00000 -0.01012 -0.01074 1.85427 A21 1.56039 0.00018 0.00000 0.01335 0.01391 1.57430 A22 1.88995 -0.00165 0.00000 -0.00383 -0.00404 1.88591 A23 2.09229 0.00144 0.00000 0.01470 0.01489 2.10718 A24 2.21405 -0.00015 0.00000 -0.00056 -0.00076 2.21329 A25 1.84358 0.00635 0.00000 0.02934 0.02929 1.87287 A26 2.29289 0.00046 0.00000 0.00117 0.00119 2.29408 A27 2.14653 -0.00681 0.00000 -0.03044 -0.03043 2.11610 A28 1.94642 -0.00851 0.00000 -0.04184 -0.04154 1.90488 A29 1.84145 0.00579 0.00000 0.03375 0.03331 1.87476 A30 2.15971 -0.00619 0.00000 -0.03506 -0.03449 2.12523 A31 1.42042 0.00083 0.00000 0.06371 0.06370 1.48413 A32 2.28198 0.00040 0.00000 0.00122 0.00104 2.28301 A33 1.66720 -0.00055 0.00000 0.01622 0.01454 1.68174 A34 1.59786 -0.00082 0.00000 -0.07324 -0.07270 1.52516 A35 1.88402 0.00056 0.00000 0.01049 0.01008 1.89410 A36 1.67145 0.00061 0.00000 0.00613 0.00569 1.67714 A37 1.60392 -0.00036 0.00000 -0.02196 -0.02140 1.58251 A38 1.89262 -0.00204 0.00000 -0.01773 -0.01734 1.87528 A39 2.20895 -0.00006 0.00000 0.00024 0.00002 2.20897 A40 2.06813 0.00185 0.00000 0.02271 0.02270 2.09083 A41 1.96386 0.00059 0.00000 0.00173 0.00195 1.96581 A42 1.96058 0.00008 0.00000 -0.00579 -0.00631 1.95428 A43 1.83738 0.00026 0.00000 0.00509 0.00500 1.84238 A44 1.93001 -0.00041 0.00000 0.01640 0.01627 1.94628 A45 1.91144 -0.00102 0.00000 -0.02151 -0.02149 1.88995 A46 1.85450 0.00048 0.00000 0.00253 0.00306 1.85756 A47 1.96547 -0.00097 0.00000 -0.00232 -0.00260 1.96287 A48 1.92953 0.00129 0.00000 0.02020 0.02006 1.94959 A49 1.84658 0.00173 0.00000 0.01177 0.01202 1.85861 A50 1.95626 -0.00101 0.00000 -0.00955 -0.00950 1.94676 A51 1.90836 -0.00074 0.00000 -0.01785 -0.01778 1.89059 A52 1.85060 -0.00012 0.00000 -0.00172 -0.00210 1.84850 A53 1.80138 0.00055 0.00000 -0.01234 -0.01430 1.78708 D1 -1.19948 0.00013 0.00000 0.00546 0.00592 -1.19356 D2 1.68735 0.00014 0.00000 0.00492 0.00524 1.69259 D3 0.63132 0.00007 0.00000 -0.00210 -0.00229 0.62904 D4 -2.76503 0.00008 0.00000 -0.00264 -0.00298 -2.76800 D5 -2.96695 -0.00022 0.00000 0.00206 0.00216 -2.96479 D6 -0.08012 -0.00022 0.00000 0.00152 0.00147 -0.07865 D7 1.03078 0.00116 0.00000 -0.04197 -0.04229 0.98849 D8 2.97722 -0.00067 0.00000 -0.05622 -0.05636 2.92086 D9 -1.23095 0.00120 0.00000 -0.03566 -0.03581 -1.26676 D10 -1.06808 0.00029 0.00000 -0.04534 -0.04570 -1.11378 D11 0.87836 -0.00154 0.00000 -0.05959 -0.05978 0.81858 D12 2.95338 0.00034 0.00000 -0.03903 -0.03922 2.91416 D13 -3.13590 0.00052 0.00000 -0.04373 -0.04388 3.10340 D14 -1.18946 -0.00131 0.00000 -0.05797 -0.05796 -1.24742 D15 0.88556 0.00056 0.00000 -0.03742 -0.03740 0.84815 D16 -0.63204 -0.00013 0.00000 -0.01704 -0.01691 -0.64894 D17 -2.82372 -0.00012 0.00000 -0.03586 -0.03534 -2.85907 D18 1.44873 -0.00088 0.00000 -0.03897 -0.03875 1.40998 D19 1.13332 -0.00009 0.00000 -0.01640 -0.01632 1.11700 D20 -1.05837 -0.00008 0.00000 -0.03522 -0.03476 -1.09313 D21 -3.06910 -0.00084 0.00000 -0.03833 -0.03817 -3.10727 D22 2.94777 0.00026 0.00000 -0.02016 -0.02034 2.92743 D23 0.75608 0.00028 0.00000 -0.03898 -0.03878 0.71730 D24 -1.25465 -0.00049 0.00000 -0.04209 -0.04218 -1.29684 D25 -0.00274 -0.00010 0.00000 0.00544 0.00529 0.00255 D26 2.89358 0.00000 0.00000 0.00394 0.00374 2.89732 D27 -2.89129 -0.00013 0.00000 0.00531 0.00532 -2.88598 D28 0.00503 -0.00003 0.00000 0.00382 0.00376 0.00879 D29 1.15850 0.00009 0.00000 0.01205 0.01142 1.16992 D30 -0.59269 -0.00048 0.00000 0.00902 0.00922 -0.58347 D31 2.95135 -0.00014 0.00000 -0.00955 -0.00961 2.94174 D32 -1.73696 0.00018 0.00000 0.01482 0.01427 -1.72268 D33 2.79504 -0.00039 0.00000 0.01179 0.01208 2.80712 D34 0.05590 -0.00005 0.00000 -0.00678 -0.00676 0.04914 D35 -2.93351 0.00140 0.00000 -0.03123 -0.03104 -2.96455 D36 -0.98921 -0.00005 0.00000 -0.04835 -0.04797 -1.03718 D37 1.25495 -0.00012 0.00000 -0.04619 -0.04604 1.20891 D38 -0.82134 0.00172 0.00000 -0.02754 -0.02735 -0.84869 D39 1.12296 0.00027 0.00000 -0.04466 -0.04429 1.07867 D40 -2.91607 0.00020 0.00000 -0.04250 -0.04235 -2.95842 D41 1.23449 0.00129 0.00000 -0.02957 -0.02962 1.20487 D42 -3.10440 -0.00016 0.00000 -0.04669 -0.04655 3.13223 D43 -0.86025 -0.00023 0.00000 -0.04453 -0.04462 -0.90486 D44 0.51838 0.00070 0.00000 -0.02558 -0.02559 0.49280 D45 2.72169 -0.00037 0.00000 -0.02408 -0.02431 2.69738 D46 -1.56536 0.00104 0.00000 -0.01003 -0.01009 -1.57544 D47 -1.19816 0.00087 0.00000 -0.01831 -0.01820 -1.21635 D48 1.00515 -0.00020 0.00000 -0.01681 -0.01692 0.98824 D49 3.00129 0.00121 0.00000 -0.00276 -0.00270 2.99860 D50 -3.00983 0.00055 0.00000 -0.00695 -0.00675 -3.01658 D51 -0.80652 -0.00052 0.00000 -0.00545 -0.00547 -0.81200 D52 1.18962 0.00089 0.00000 0.00860 0.00875 1.19836 D53 1.85695 -0.00068 0.00000 -0.03547 -0.03610 1.82085 D54 -1.26373 -0.00025 0.00000 -0.03874 -0.03905 -1.30278 D55 -0.06657 -0.00069 0.00000 -0.01235 -0.01261 -0.07917 D56 3.09594 -0.00026 0.00000 -0.01562 -0.01555 3.08038 D57 -2.80138 0.00020 0.00000 -0.03439 -0.03490 -2.83628 D58 0.36112 0.00063 0.00000 -0.03765 -0.03784 0.32328 D59 -0.02387 0.00007 0.00000 0.05330 0.05305 0.02918 D60 -1.81579 -0.00002 0.00000 0.04924 0.04966 -1.76613 D61 1.83442 0.00004 0.00000 0.03259 0.03261 1.86703 D62 1.77482 0.00036 0.00000 0.01568 0.01516 1.78998 D63 -0.01710 0.00026 0.00000 0.01162 0.01177 -0.00533 D64 -2.65007 0.00033 0.00000 -0.00503 -0.00528 -2.65535 D65 -1.80988 -0.00018 0.00000 0.04415 0.04379 -1.76609 D66 2.68139 -0.00027 0.00000 0.04010 0.04040 2.72179 D67 0.04842 -0.00021 0.00000 0.02345 0.02335 0.07177 D68 0.13135 0.00023 0.00000 0.00518 0.00505 0.13640 D69 -3.02895 -0.00006 0.00000 0.00849 0.00800 -3.02095 D70 -0.14113 -0.00006 0.00000 0.00111 0.00149 -0.13964 D71 3.00978 0.00028 0.00000 0.01059 0.01070 3.02049 D72 -1.77095 0.00107 0.00000 -0.02843 -0.02882 -1.79977 D73 -1.84454 0.00002 0.00000 -0.01526 -0.01513 -1.85966 D74 0.09467 0.00039 0.00000 -0.00570 -0.00619 0.08848 D75 2.77503 -0.00019 0.00000 0.00311 0.00293 2.77796 D76 1.28683 -0.00040 0.00000 -0.02590 -0.02572 1.26111 D77 -3.05716 -0.00003 0.00000 -0.01634 -0.01678 -3.07393 D78 -0.37679 -0.00061 0.00000 -0.00754 -0.00766 -0.38446 D79 1.53574 0.00146 0.00000 0.06694 0.06717 1.60291 D80 -2.06709 0.00089 0.00000 0.07574 0.07629 -1.99080 D81 1.79097 0.00405 0.00000 -0.06612 -0.06509 1.72588 D82 -0.03976 -0.00193 0.00000 -0.10200 -0.10211 -0.14187 D83 -2.32956 -0.00215 0.00000 -0.09403 -0.09485 -2.42441 D84 0.07337 -0.00084 0.00000 0.02531 0.02510 0.09847 D85 -2.11549 -0.00099 0.00000 0.00766 0.00785 -2.10764 D86 2.12084 0.00024 0.00000 0.02693 0.02698 2.14782 D87 2.28157 -0.00060 0.00000 0.03196 0.03130 2.31286 D88 0.09271 -0.00075 0.00000 0.01431 0.01404 0.10675 D89 -1.95415 0.00048 0.00000 0.03358 0.03317 -1.92098 D90 -1.96369 -0.00087 0.00000 0.03177 0.03145 -1.93224 D91 2.13064 -0.00102 0.00000 0.01412 0.01419 2.14483 D92 0.08379 0.00021 0.00000 0.03340 0.03332 0.11711 D93 0.73215 0.00100 0.00000 0.07470 0.07484 0.80700 D94 -1.47787 0.00047 0.00000 0.06391 0.06421 -1.41367 D95 2.73247 0.00163 0.00000 0.07932 0.07938 2.81185 Item Value Threshold Converged? Maximum Force 0.008509 0.000450 NO RMS Force 0.001674 0.000300 NO Maximum Displacement 0.175382 0.001800 NO RMS Displacement 0.037172 0.001200 NO Predicted change in Energy=-1.366779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446892 0.758043 -0.545784 2 6 0 0.045454 0.105735 0.589749 3 6 0 -0.079690 -1.286198 0.557685 4 6 0 0.204767 -1.954074 -0.603264 5 6 0 2.447126 -1.428414 -0.497778 6 6 0 2.754350 -1.908677 -1.863204 7 8 0 2.903331 -0.782191 -2.676383 8 6 0 2.886668 0.359706 -1.881550 9 6 0 2.520491 -0.062907 -0.502290 10 6 0 -0.022309 0.238318 -1.895119 11 6 0 -0.084783 -1.314304 -1.949466 12 1 0 0.706676 1.799129 -0.504642 13 1 0 0.057719 0.610953 1.536637 14 1 0 -0.169648 -1.825826 1.480854 15 1 0 0.294192 -3.024266 -0.602571 16 1 0 2.561766 -2.069699 0.342282 17 8 0 2.860365 -3.008510 -2.306353 18 8 0 3.118124 1.438116 -2.329038 19 1 0 2.763892 0.561803 0.324513 20 1 0 0.563654 0.639941 -2.708920 21 1 0 -1.028314 0.624100 -2.021763 22 1 0 0.552741 -1.709235 -2.723925 23 1 0 -1.094968 -1.605897 -2.218204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369705 0.000000 3 C 2.381985 1.397915 0.000000 4 C 2.723510 2.385681 1.369225 0.000000 5 C 2.963754 3.050304 2.742085 2.305563 0.000000 6 C 3.764486 4.172883 3.778885 2.844272 1.479671 7 O 3.598036 4.429841 4.428502 3.599080 2.317768 8 C 2.809884 3.774164 4.178295 3.765659 2.303345 9 C 2.230619 2.710497 3.062830 2.991536 1.367484 10 C 1.520187 2.489325 2.888544 2.554806 3.290694 11 C 2.558833 2.912231 2.507314 1.518356 2.920786 12 H 1.073797 2.121908 3.356509 3.787898 3.666913 13 H 2.123574 1.073309 2.139255 3.343676 3.742610 14 H 3.341221 2.138051 1.073095 2.121364 3.304607 15 H 3.785816 3.358631 2.122937 1.073922 2.681949 16 H 3.641082 3.335502 2.763614 2.542218 1.063056 17 O 4.807429 5.099965 4.451179 3.326341 2.436886 18 O 3.282983 4.442506 5.097164 4.793006 3.467095 19 H 2.482824 2.769161 3.399329 3.706687 2.176573 20 H 2.169502 3.381586 3.846376 3.360283 3.565770 21 H 2.091097 2.870833 3.347040 3.190550 4.314398 22 H 3.292865 3.812071 3.368663 2.162922 2.936543 23 H 3.280630 3.480639 2.972971 2.102039 3.941801 6 7 8 9 10 6 C 0.000000 7 O 1.397292 0.000000 8 C 2.272313 1.391390 0.000000 9 C 2.305134 2.321770 1.488303 0.000000 10 C 3.510049 3.195494 2.911540 2.914882 0.000000 11 C 2.901965 3.120958 3.411223 3.232301 1.554828 12 H 4.448200 4.025539 2.952994 2.599443 2.213815 13 H 5.017895 5.271423 4.444106 3.267500 3.452856 14 H 4.442899 5.273992 5.042160 3.778570 3.959746 15 H 2.980959 4.016865 4.450617 3.706226 3.523536 16 H 2.219726 3.299497 3.309531 2.177663 4.124360 17 O 1.190484 2.257269 3.395001 3.470840 4.361285 18 O 3.398581 2.257553 1.190288 2.438698 3.389708 19 H 3.299919 3.291069 2.218700 1.064476 3.576915 20 H 3.465522 2.738176 2.481827 3.031901 1.080243 21 H 4.555069 4.226584 3.926404 3.921070 1.084856 22 H 2.372277 2.527240 3.230685 3.393832 2.193299 23 H 3.877493 4.107896 4.453129 4.289140 2.157802 11 12 13 14 15 11 C 0.000000 12 H 3.522412 0.000000 13 H 3.984952 2.449435 0.000000 14 H 3.469287 4.224978 2.447999 0.000000 15 H 2.209461 4.841991 4.224565 2.447870 0.000000 16 H 3.581474 4.373382 3.857801 2.969250 2.635496 17 O 3.416372 5.567578 5.976948 4.992259 3.080319 18 O 4.240107 3.045297 4.999373 5.998170 5.555910 19 H 4.099477 2.539805 2.965642 3.955193 4.451831 20 H 2.194610 2.494596 4.275695 4.916497 4.235060 21 H 2.157055 2.586994 3.720464 4.359791 4.132034 22 H 1.078051 4.154218 4.876546 4.267974 2.509242 23 H 1.085228 4.216209 4.510204 3.819373 2.559649 16 17 18 19 20 16 H 0.000000 17 O 2.825915 0.000000 18 O 4.444125 4.454148 0.000000 19 H 2.639313 4.435977 2.816867 0.000000 20 H 4.543615 4.329912 2.703093 3.748182 0.000000 21 H 5.072863 5.329040 4.236743 4.459789 1.734012 22 H 3.683441 2.680971 4.079576 4.397701 2.349249 23 H 4.488085 4.197588 5.198889 5.104422 2.834717 21 22 23 21 H 0.000000 22 H 2.904689 0.000000 23 H 2.239625 1.726666 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383077 1.338447 0.058909 2 6 0 2.301084 0.638504 -0.678271 3 6 0 2.285548 -0.758188 -0.621913 4 6 0 1.354175 -1.382896 0.163621 5 6 0 -0.402605 -0.689505 -1.158708 6 6 0 -1.453248 -1.122014 -0.210810 7 8 0 -1.948259 0.026001 0.413249 8 6 0 -1.408102 1.149841 -0.204151 9 6 0 -0.366586 0.677503 -1.156615 10 6 0 0.980433 0.807082 1.425108 11 6 0 0.888982 -0.744653 1.460405 12 1 0 1.266882 2.395486 -0.090113 13 1 0 2.855909 1.127273 -1.456260 14 1 0 2.835755 -1.318476 -1.353269 15 1 0 1.202896 -2.443005 0.082444 16 1 0 -0.075294 -1.334136 -1.938071 17 8 0 -1.868015 -2.202983 0.066187 18 8 0 -1.770772 2.250102 0.069126 19 1 0 -0.061162 1.305045 -1.960366 20 1 0 0.071159 1.265805 1.785273 21 1 0 1.769490 1.117041 2.102032 22 1 0 -0.098831 -1.076774 1.736293 23 1 0 1.553017 -1.107941 2.238092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2058805 0.9027043 0.6913392 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3064953036 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999613 0.016554 0.002645 0.022215 Ang= 3.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602945152 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002963200 0.002060389 0.000414953 2 6 0.001049227 0.001183052 -0.000286738 3 6 -0.000675380 -0.002197868 -0.001844506 4 6 -0.000601526 0.000071664 0.001218733 5 6 -0.000974026 -0.002148097 -0.002370912 6 6 0.001047606 -0.005088285 -0.002385754 7 8 -0.000158628 0.000005455 0.007983205 8 6 -0.000095570 0.005041427 -0.001204562 9 6 0.003718381 0.002044082 -0.003341005 10 6 0.000054664 0.001040334 -0.000116488 11 6 -0.000944388 -0.001000405 -0.000260450 12 1 -0.000291180 0.000239075 -0.000110563 13 1 0.000043171 0.000041837 -0.000130714 14 1 -0.000020719 -0.000381072 -0.000211891 15 1 0.000018539 -0.000024391 0.000364561 16 1 0.000714042 -0.000611025 -0.001072960 17 8 -0.000472871 -0.003222781 0.001454036 18 8 -0.000023092 0.003186979 0.000775848 19 1 -0.000299961 -0.000055478 -0.001052382 20 1 0.000691010 0.000183460 0.001295805 21 1 0.000337627 0.000603793 -0.000284301 22 1 -0.000237563 -0.000539704 0.000227143 23 1 0.000083838 -0.000432443 0.000938943 ------------------------------------------------------------------- Cartesian Forces: Max 0.007983205 RMS 0.001803730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005887440 RMS 0.001184689 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 --- -0.02036 -0.00506 0.00985 0.01839 0.01947 Eigenvalues --- 0.02034 0.02259 0.02329 0.02915 0.03115 Eigenvalues --- 0.03520 0.03562 0.03696 0.03916 0.04456 Eigenvalues --- 0.04484 0.04891 0.05153 0.05247 0.06090 Eigenvalues --- 0.06456 0.07153 0.07235 0.07527 0.08334 Eigenvalues --- 0.08534 0.08775 0.09639 0.09847 0.10412 Eigenvalues --- 0.11336 0.11800 0.12531 0.13915 0.15345 Eigenvalues --- 0.15641 0.17807 0.19133 0.20744 0.23309 Eigenvalues --- 0.24325 0.25543 0.26098 0.28668 0.30569 Eigenvalues --- 0.33129 0.35410 0.35619 0.35727 0.36419 Eigenvalues --- 0.36423 0.36870 0.36967 0.36968 0.36989 Eigenvalues --- 0.38114 0.40173 0.42021 0.43880 0.44398 Eigenvalues --- 0.44971 1.11245 1.113311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D23 D80 1 0.44048 0.41248 0.26087 -0.16603 0.16490 D4 D64 D57 D66 D75 1 -0.15209 -0.14910 -0.14807 0.14568 0.14481 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07507 -0.06506 0.00151 -0.02036 2 R2 -0.28973 0.44048 -0.00067 -0.00506 3 R3 0.01570 -0.01702 0.00030 0.00985 4 R4 0.00288 0.00047 0.00014 0.01839 5 R5 -0.04747 0.07381 -0.00024 0.01947 6 R6 -0.00090 0.00059 0.00017 0.02034 7 R7 0.07429 -0.06196 -0.00025 0.02259 8 R8 -0.00082 0.00136 0.00033 0.02329 9 R9 -0.35123 0.41248 0.00027 0.02915 10 R10 0.02265 -0.01448 -0.00032 0.03115 11 R11 0.00282 -0.00056 -0.00063 0.03520 12 R12 0.00507 -0.00284 -0.00047 0.03562 13 R13 0.08034 -0.05812 0.00025 0.03696 14 R14 0.00810 -0.00355 0.00022 0.03916 15 R15 -0.01322 -0.00380 -0.00066 0.04456 16 R16 0.00006 0.00187 -0.00026 0.04484 17 R17 0.00090 0.00672 0.00045 0.04891 18 R18 0.00973 -0.01841 -0.00004 0.05153 19 R19 0.00016 0.00194 0.00102 0.05247 20 R20 0.21285 0.26087 0.00070 0.06090 21 R21 0.00762 -0.00455 0.00026 0.06456 22 R22 0.01104 0.01562 -0.00012 0.07153 23 R23 0.01237 0.00442 0.00020 0.07235 24 R24 -0.00142 0.00157 0.00017 0.07527 25 R25 0.00172 0.00093 0.00169 0.08334 26 R26 -0.00220 -0.00022 0.00026 0.08534 27 A1 0.05981 -0.05370 0.00045 0.08775 28 A2 -0.04434 0.02104 0.00050 0.09639 29 A3 -0.01518 0.01550 0.00039 0.09847 30 A4 0.06835 -0.02144 0.00134 0.10412 31 A5 0.03340 -0.05708 0.00037 0.11336 32 A6 -0.01144 0.02161 -0.00042 0.11800 33 A7 -0.01682 0.01423 0.00164 0.12531 34 A8 0.00404 -0.00572 0.00083 0.13915 35 A9 0.02460 -0.01828 -0.00004 0.15345 36 A10 -0.01934 0.01789 0.00031 0.15641 37 A11 0.02492 -0.01838 -0.00002 0.17807 38 A12 0.00426 -0.00993 -0.00057 0.19133 39 A13 0.06714 -0.03694 -0.00699 0.20744 40 A14 -0.03972 0.01931 0.00008 0.23309 41 A15 -0.01479 0.00845 0.00361 0.24325 42 A16 0.04747 -0.04259 0.00685 0.25543 43 A17 0.04161 -0.06715 0.00115 0.26098 44 A18 -0.00388 0.02636 0.00288 0.28668 45 A19 0.03827 -0.07136 0.00103 0.30569 46 A20 0.02796 -0.01561 0.00622 0.33129 47 A21 0.10882 -0.05583 -0.00031 0.35410 48 A22 -0.00210 0.02142 0.00000 0.35619 49 A23 -0.02143 0.00638 -0.00013 0.35727 50 A24 -0.05222 0.03074 0.00012 0.36419 51 A25 -0.00056 -0.02538 0.00016 0.36423 52 A26 -0.00453 0.00030 0.00004 0.36870 53 A27 0.00501 0.02486 0.00029 0.36967 54 A28 0.02139 0.00790 0.00001 0.36968 55 A29 0.00517 -0.01377 -0.00117 0.36989 56 A30 -0.00883 0.00534 -0.00076 0.38114 57 A31 0.06761 0.00535 0.00147 0.40173 58 A32 0.00352 0.00837 -0.00195 0.42021 59 A33 -0.06316 0.05115 0.00309 0.43880 60 A34 -0.00461 -0.05217 0.00219 0.44398 61 A35 -0.01506 -0.01175 0.00588 0.44971 62 A36 0.06495 -0.05686 0.00063 1.11245 63 A37 0.12325 -0.06306 0.00358 1.11331 64 A38 -0.02115 0.00819 0.000001000.00000 65 A39 -0.05125 0.03148 0.000001000.00000 66 A40 -0.01428 0.02575 0.000001000.00000 67 A41 -0.02386 0.01177 0.000001000.00000 68 A42 -0.03315 -0.01304 0.000001000.00000 69 A43 0.02457 -0.01046 0.000001000.00000 70 A44 0.04692 0.05860 0.000001000.00000 71 A45 -0.00487 -0.02897 0.000001000.00000 72 A46 -0.00941 -0.02564 0.000001000.00000 73 A47 -0.00951 0.01615 0.000001000.00000 74 A48 -0.00909 0.01227 0.000001000.00000 75 A49 0.00872 -0.02634 0.000001000.00000 76 A50 0.00706 0.01959 0.000001000.00000 77 A51 -0.00017 -0.02288 0.000001000.00000 78 A52 0.00427 -0.00395 0.000001000.00000 79 A53 -0.07217 -0.04187 0.000001000.00000 80 D1 0.02984 -0.05444 0.000001000.00000 81 D2 0.08556 -0.10021 0.000001000.00000 82 D3 0.13467 -0.10632 0.000001000.00000 83 D4 0.19038 -0.15209 0.000001000.00000 84 D5 -0.04259 0.04198 0.000001000.00000 85 D6 0.01313 -0.00378 0.000001000.00000 86 D7 -0.01032 -0.00034 0.000001000.00000 87 D8 -0.01094 -0.01698 0.000001000.00000 88 D9 -0.00441 -0.00350 0.000001000.00000 89 D10 0.00645 -0.00397 0.000001000.00000 90 D11 0.00583 -0.02060 0.000001000.00000 91 D12 0.01236 -0.00713 0.000001000.00000 92 D13 -0.00782 -0.00541 0.000001000.00000 93 D14 -0.00844 -0.02205 0.000001000.00000 94 D15 -0.00191 -0.00857 0.000001000.00000 95 D16 -0.15893 0.05323 0.000001000.00000 96 D17 -0.17592 -0.02501 0.000001000.00000 97 D18 -0.16239 0.01804 0.000001000.00000 98 D19 -0.06060 -0.01671 0.000001000.00000 99 D20 -0.07759 -0.09495 0.000001000.00000 100 D21 -0.06406 -0.05190 0.000001000.00000 101 D22 0.01199 -0.08779 0.000001000.00000 102 D23 -0.00500 -0.16603 0.000001000.00000 103 D24 0.00853 -0.12298 0.000001000.00000 104 D25 0.02171 0.03305 0.000001000.00000 105 D26 0.06658 -0.01527 0.000001000.00000 106 D27 -0.03049 0.07658 0.000001000.00000 107 D28 0.01438 0.02825 0.000001000.00000 108 D29 -0.05421 0.02451 0.000001000.00000 109 D30 -0.14414 0.09370 0.000001000.00000 110 D31 0.03249 -0.07490 0.000001000.00000 111 D32 -0.10241 0.07442 0.000001000.00000 112 D33 -0.19234 0.14361 0.000001000.00000 113 D34 -0.01570 -0.02498 0.000001000.00000 114 D35 -0.01059 -0.00483 0.000001000.00000 115 D36 0.00590 -0.00971 0.000001000.00000 116 D37 -0.00231 -0.00157 0.000001000.00000 117 D38 -0.03196 0.00202 0.000001000.00000 118 D39 -0.01547 -0.00285 0.000001000.00000 119 D40 -0.02368 0.00528 0.000001000.00000 120 D41 -0.01542 0.00415 0.000001000.00000 121 D42 0.00108 -0.00073 0.000001000.00000 122 D43 -0.00714 0.00741 0.000001000.00000 123 D44 0.10340 -0.13490 0.000001000.00000 124 D45 0.09797 -0.08580 0.000001000.00000 125 D46 0.10344 -0.09945 0.000001000.00000 126 D47 0.00369 -0.06942 0.000001000.00000 127 D48 -0.00173 -0.02032 0.000001000.00000 128 D49 0.00373 -0.03397 0.000001000.00000 129 D50 -0.06782 0.02302 0.000001000.00000 130 D51 -0.07325 0.07213 0.000001000.00000 131 D52 -0.06778 0.05847 0.000001000.00000 132 D53 0.05483 -0.04071 0.000001000.00000 133 D54 0.06016 -0.02648 0.000001000.00000 134 D55 0.01100 -0.00165 0.000001000.00000 135 D56 0.01633 0.01258 0.000001000.00000 136 D57 0.20251 -0.14807 0.000001000.00000 137 D58 0.20785 -0.13384 0.000001000.00000 138 D59 0.00580 0.00720 0.000001000.00000 139 D60 -0.05264 0.07260 0.000001000.00000 140 D61 0.13240 -0.07143 0.000001000.00000 141 D62 0.05843 -0.07047 0.000001000.00000 142 D63 -0.00001 -0.00507 0.000001000.00000 143 D64 0.18503 -0.14910 0.000001000.00000 144 D65 -0.13822 0.08028 0.000001000.00000 145 D66 -0.19665 0.14568 0.000001000.00000 146 D67 -0.01162 0.00165 0.000001000.00000 147 D68 -0.01621 0.00772 0.000001000.00000 148 D69 -0.02099 -0.00499 0.000001000.00000 149 D70 0.01544 -0.01180 0.000001000.00000 150 D71 0.02263 -0.00863 0.000001000.00000 151 D72 0.06128 -0.06796 0.000001000.00000 152 D73 -0.01478 0.04229 0.000001000.00000 153 D74 -0.01134 0.00998 0.000001000.00000 154 D75 -0.19367 0.14481 0.000001000.00000 155 D76 -0.02305 0.03864 0.000001000.00000 156 D77 -0.01960 0.00634 0.000001000.00000 157 D78 -0.20194 0.14117 0.000001000.00000 158 D79 0.04084 0.03007 0.000001000.00000 159 D80 -0.14149 0.16490 0.000001000.00000 160 D81 -0.08189 -0.11054 0.000001000.00000 161 D82 -0.09677 -0.09424 0.000001000.00000 162 D83 -0.09755 -0.09887 0.000001000.00000 163 D84 0.04074 0.05827 0.000001000.00000 164 D85 0.05483 0.01318 0.000001000.00000 165 D86 0.04578 0.02073 0.000001000.00000 166 D87 0.01509 0.09801 0.000001000.00000 167 D88 0.02918 0.05292 0.000001000.00000 168 D89 0.02014 0.06047 0.000001000.00000 169 D90 0.02739 0.08255 0.000001000.00000 170 D91 0.04148 0.03746 0.000001000.00000 171 D92 0.03243 0.04501 0.000001000.00000 172 D93 0.02385 0.13108 0.000001000.00000 173 D94 0.04466 0.07847 0.000001000.00000 174 D95 0.03074 0.09701 0.000001000.00000 RFO step: Lambda0=1.114747939D-04 Lambda=-5.16407599D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.07480395 RMS(Int)= 0.00264267 Iteration 2 RMS(Cart)= 0.00328086 RMS(Int)= 0.00114836 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00114836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58837 -0.00034 0.00000 0.01489 0.01575 2.60412 R2 4.21526 0.00198 0.00000 -0.08568 -0.08725 4.12801 R3 2.87274 -0.00085 0.00000 -0.00139 -0.00143 2.87130 R4 2.02918 0.00016 0.00000 0.00055 0.00055 2.02973 R5 2.64168 0.00201 0.00000 -0.01084 -0.00992 2.63176 R6 2.02826 -0.00010 0.00000 -0.00064 -0.00064 2.02762 R7 2.58746 -0.00183 0.00000 0.00766 0.00771 2.59517 R8 2.02785 0.00001 0.00000 -0.00031 -0.00031 2.02755 R9 4.35688 0.00126 0.00000 -0.08813 -0.08792 4.26897 R10 2.86928 -0.00036 0.00000 0.00113 0.00175 2.87103 R11 2.02942 0.00003 0.00000 -0.00004 -0.00004 2.02938 R12 2.79617 -0.00143 0.00000 -0.01484 -0.01518 2.78099 R13 2.58417 0.00565 0.00000 0.03592 0.03457 2.61874 R14 2.00888 -0.00040 0.00000 -0.00141 -0.00141 2.00748 R15 2.64050 0.00201 0.00000 0.01088 0.01138 2.65188 R16 2.24969 0.00239 0.00000 0.00340 0.00340 2.25309 R17 2.62935 0.00180 0.00000 0.00862 0.00938 2.63873 R18 2.81249 -0.00283 0.00000 -0.01467 -0.01585 2.79663 R19 2.24932 0.00259 0.00000 0.00436 0.00436 2.25367 R20 4.68997 0.00024 0.00000 -0.13743 -0.13669 4.55328 R21 2.01157 -0.00092 0.00000 -0.00278 -0.00278 2.00879 R22 2.93820 0.00284 0.00000 0.00829 0.00769 2.94589 R23 2.04136 -0.00034 0.00000 -0.00019 0.00079 2.04215 R24 2.05008 -0.00007 0.00000 -0.00052 -0.00052 2.04956 R25 2.03722 -0.00011 0.00000 -0.00220 -0.00220 2.03502 R26 2.05078 -0.00019 0.00000 -0.00082 -0.00082 2.04996 A1 1.65190 0.00024 0.00000 0.03157 0.03170 1.68360 A2 2.07440 -0.00048 0.00000 -0.01291 -0.01256 2.06183 A3 2.09541 0.00024 0.00000 -0.00083 -0.00155 2.09386 A4 1.75016 -0.00036 0.00000 -0.01412 -0.01592 1.73424 A5 1.70235 -0.00005 0.00000 0.01479 0.01571 1.71806 A6 2.02656 0.00031 0.00000 -0.00069 -0.00058 2.02597 A7 2.07307 0.00030 0.00000 -0.00109 -0.00128 2.07180 A8 2.09886 -0.00023 0.00000 0.00156 0.00160 2.10047 A9 2.08283 -0.00003 0.00000 0.00419 0.00399 2.08683 A10 2.07892 0.00061 0.00000 -0.00128 -0.00227 2.07665 A11 2.08116 0.00016 0.00000 0.00682 0.00721 2.08836 A12 2.09619 -0.00076 0.00000 -0.00511 -0.00464 2.09155 A13 1.62287 0.00073 0.00000 -0.00602 -0.00654 1.61633 A14 2.10204 -0.00052 0.00000 -0.00812 -0.00784 2.09420 A15 2.09767 -0.00015 0.00000 -0.00173 -0.00133 2.09634 A16 1.70113 -0.00013 0.00000 0.03084 0.02969 1.73082 A17 1.71751 -0.00039 0.00000 0.00753 0.00889 1.72640 A18 2.02233 0.00058 0.00000 -0.00197 -0.00307 2.01926 A19 1.65662 0.00040 0.00000 -0.02922 -0.02858 1.62804 A20 1.85427 -0.00061 0.00000 -0.00906 -0.01215 1.84212 A21 1.57430 0.00016 0.00000 0.05222 0.05455 1.62884 A22 1.88591 0.00151 0.00000 0.01450 0.01455 1.90046 A23 2.10718 -0.00158 0.00000 -0.01858 -0.01807 2.08911 A24 2.21329 0.00002 0.00000 -0.00568 -0.00640 2.20689 A25 1.87287 -0.00473 0.00000 -0.03626 -0.03748 1.83539 A26 2.29408 -0.00060 0.00000 0.00101 0.00162 2.29570 A27 2.11610 0.00533 0.00000 0.03526 0.03585 2.15195 A28 1.90488 0.00589 0.00000 0.04487 0.04539 1.95027 A29 1.87476 -0.00397 0.00000 -0.02888 -0.03013 1.84463 A30 2.12523 0.00382 0.00000 0.02843 0.03078 2.15601 A31 1.48413 0.00049 0.00000 0.14049 0.14167 1.62579 A32 2.28301 0.00015 0.00000 0.00037 -0.00078 2.28223 A33 1.68174 0.00000 0.00000 0.00799 0.00571 1.68746 A34 1.52516 0.00025 0.00000 -0.11981 -0.11930 1.40586 A35 1.89410 -0.00027 0.00000 0.00903 0.00626 1.90036 A36 1.67714 -0.00013 0.00000 0.03116 0.03051 1.70765 A37 1.58251 -0.00022 0.00000 -0.01510 -0.01328 1.56923 A38 1.87528 0.00139 0.00000 0.00723 0.00753 1.88281 A39 2.20897 -0.00006 0.00000 -0.00557 -0.00570 2.20327 A40 2.09083 -0.00110 0.00000 -0.01254 -0.01236 2.07847 A41 1.96581 0.00008 0.00000 -0.00382 -0.00454 1.96127 A42 1.95428 -0.00060 0.00000 -0.01575 -0.01531 1.93896 A43 1.84238 -0.00007 0.00000 0.00335 0.00336 1.84574 A44 1.94628 0.00062 0.00000 0.00923 0.00834 1.95462 A45 1.88995 -0.00014 0.00000 -0.00022 0.00047 1.89042 A46 1.85756 0.00008 0.00000 0.00816 0.00869 1.86626 A47 1.96287 0.00018 0.00000 -0.00252 -0.00226 1.96061 A48 1.94959 -0.00059 0.00000 -0.00159 -0.00180 1.94779 A49 1.85861 -0.00040 0.00000 -0.00117 -0.00112 1.85749 A50 1.94676 0.00054 0.00000 -0.00494 -0.00564 1.94111 A51 1.89059 0.00014 0.00000 0.01027 0.01086 1.90145 A52 1.84850 0.00009 0.00000 0.00088 0.00092 1.84942 A53 1.78708 0.00050 0.00000 -0.00301 -0.00709 1.77998 D1 -1.19356 0.00000 0.00000 0.02016 0.02236 -1.17120 D2 1.69259 0.00020 0.00000 0.04131 0.04278 1.73536 D3 0.62904 -0.00038 0.00000 0.01944 0.01939 0.64843 D4 -2.76800 -0.00019 0.00000 0.04059 0.03981 -2.72820 D5 -2.96479 -0.00014 0.00000 -0.01619 -0.01523 -2.98002 D6 -0.07865 0.00006 0.00000 0.00497 0.00519 -0.07346 D7 0.98849 -0.00067 0.00000 -0.11986 -0.11998 0.86850 D8 2.92086 0.00072 0.00000 -0.09745 -0.09759 2.82327 D9 -1.26676 -0.00043 0.00000 -0.10971 -0.10968 -1.37643 D10 -1.11378 -0.00016 0.00000 -0.11181 -0.11170 -1.22548 D11 0.81858 0.00123 0.00000 -0.08939 -0.08930 0.72928 D12 2.91416 0.00007 0.00000 -0.10165 -0.10139 2.81276 D13 3.10340 -0.00038 0.00000 -0.11168 -0.11134 2.99206 D14 -1.24742 0.00101 0.00000 -0.08927 -0.08895 -1.33636 D15 0.84815 -0.00015 0.00000 -0.10153 -0.10104 0.74712 D16 -0.64894 0.00066 0.00000 -0.03876 -0.03851 -0.68745 D17 -2.85907 0.00025 0.00000 -0.03525 -0.03373 -2.89279 D18 1.40998 0.00049 0.00000 -0.03901 -0.03831 1.37167 D19 1.11700 0.00059 0.00000 -0.01377 -0.01435 1.10265 D20 -1.09313 0.00018 0.00000 -0.01025 -0.00957 -1.10270 D21 -3.10727 0.00042 0.00000 -0.01401 -0.01415 -3.12141 D22 2.92743 0.00043 0.00000 -0.00464 -0.00513 2.92230 D23 0.71730 0.00002 0.00000 -0.00113 -0.00035 0.71695 D24 -1.29684 0.00026 0.00000 -0.00489 -0.00493 -1.30176 D25 0.00255 0.00024 0.00000 0.01649 0.01654 0.01910 D26 2.89732 0.00017 0.00000 0.01771 0.01722 2.91454 D27 -2.88598 0.00008 0.00000 -0.00409 -0.00337 -2.88934 D28 0.00879 0.00000 0.00000 -0.00286 -0.00269 0.00610 D29 1.16992 0.00015 0.00000 -0.00031 -0.00197 1.16795 D30 -0.58347 -0.00005 0.00000 -0.03146 -0.03143 -0.61489 D31 2.94174 0.00010 0.00000 0.00457 0.00425 2.94599 D32 -1.72268 0.00009 0.00000 -0.00326 -0.00435 -1.72704 D33 2.80712 -0.00011 0.00000 -0.03442 -0.03381 2.77331 D34 0.04914 0.00004 0.00000 0.00161 0.00187 0.05101 D35 -2.96455 -0.00113 0.00000 -0.11078 -0.10973 -3.07427 D36 -1.03718 0.00049 0.00000 -0.10724 -0.10604 -1.14322 D37 1.20891 0.00042 0.00000 -0.09583 -0.09485 1.11406 D38 -0.84869 -0.00155 0.00000 -0.11584 -0.11473 -0.96342 D39 1.07867 0.00007 0.00000 -0.11230 -0.11104 0.96763 D40 -2.95842 0.00001 0.00000 -0.10088 -0.09985 -3.05828 D41 1.20487 -0.00106 0.00000 -0.10891 -0.10833 1.09654 D42 3.13223 0.00056 0.00000 -0.10538 -0.10465 3.02759 D43 -0.90486 0.00049 0.00000 -0.09396 -0.09346 -0.99832 D44 0.49280 0.00009 0.00000 0.00792 0.00829 0.50109 D45 2.69738 0.00048 0.00000 -0.00201 -0.00249 2.69489 D46 -1.57544 0.00006 0.00000 -0.00245 -0.00296 -1.57841 D47 -1.21635 -0.00058 0.00000 -0.00210 -0.00026 -1.21661 D48 0.98824 -0.00018 0.00000 -0.01203 -0.01104 0.97719 D49 2.99860 -0.00060 0.00000 -0.01247 -0.01152 2.98708 D50 -3.01658 -0.00021 0.00000 -0.02649 -0.02544 -3.04203 D51 -0.81200 0.00019 0.00000 -0.03642 -0.03623 -0.84822 D52 1.19836 -0.00023 0.00000 -0.03687 -0.03670 1.16166 D53 1.82085 0.00003 0.00000 -0.05524 -0.05873 1.76212 D54 -1.30278 -0.00009 0.00000 -0.05602 -0.05836 -1.36114 D55 -0.07917 0.00022 0.00000 -0.03755 -0.03770 -0.11687 D56 3.08038 0.00010 0.00000 -0.03833 -0.03732 3.04306 D57 -2.83628 0.00026 0.00000 -0.01392 -0.01425 -2.85053 D58 0.32328 0.00014 0.00000 -0.01470 -0.01387 0.30941 D59 0.02918 -0.00006 0.00000 0.12444 0.12504 0.15422 D60 -1.76613 -0.00039 0.00000 0.08269 0.08464 -1.68149 D61 1.86703 -0.00062 0.00000 0.10860 0.10925 1.97628 D62 1.78998 0.00069 0.00000 0.09365 0.09365 1.88363 D63 -0.00533 0.00037 0.00000 0.05191 0.05325 0.04792 D64 -2.65535 0.00013 0.00000 0.07781 0.07786 -2.57749 D65 -1.76609 0.00023 0.00000 0.06497 0.06541 -1.70068 D66 2.72179 -0.00010 0.00000 0.02323 0.02501 2.74679 D67 0.07177 -0.00033 0.00000 0.04913 0.04961 0.12138 D68 0.13640 -0.00029 0.00000 0.00948 0.00993 0.14633 D69 -3.02095 -0.00024 0.00000 0.00984 0.00926 -3.01169 D70 -0.13964 0.00045 0.00000 0.02125 0.02100 -0.11864 D71 3.02049 0.00005 0.00000 0.02570 0.02698 3.04747 D72 -1.79977 0.00006 0.00000 -0.03200 -0.02664 -1.82641 D73 -1.85966 -0.00084 0.00000 -0.07244 -0.06938 -1.92904 D74 0.08848 -0.00085 0.00000 -0.04914 -0.04862 0.03986 D75 2.77796 -0.00035 0.00000 -0.07116 -0.06949 2.70847 D76 1.26111 -0.00034 0.00000 -0.07708 -0.07554 1.18557 D77 -3.07393 -0.00034 0.00000 -0.05378 -0.05478 -3.12871 D78 -0.38446 0.00016 0.00000 -0.07580 -0.07565 -0.46010 D79 1.60291 -0.00070 0.00000 0.09844 0.09828 1.70119 D80 -1.99080 -0.00020 0.00000 0.07642 0.07741 -1.91339 D81 1.72588 -0.00297 0.00000 -0.14936 -0.14594 1.57994 D82 -0.14187 0.00099 0.00000 -0.13244 -0.13188 -0.27375 D83 -2.42441 0.00080 0.00000 -0.12018 -0.12369 -2.54810 D84 0.09847 -0.00025 0.00000 0.02502 0.02478 0.12325 D85 -2.10764 -0.00004 0.00000 0.03314 0.03346 -2.07418 D86 2.14782 -0.00054 0.00000 0.02866 0.02901 2.17683 D87 2.31286 -0.00049 0.00000 0.00822 0.00726 2.32013 D88 0.10675 -0.00028 0.00000 0.01633 0.01594 0.12269 D89 -1.92098 -0.00078 0.00000 0.01185 0.01149 -1.90949 D90 -1.93224 -0.00012 0.00000 0.02326 0.02298 -1.90926 D91 2.14483 0.00009 0.00000 0.03137 0.03166 2.17650 D92 0.11711 -0.00042 0.00000 0.02689 0.02721 0.14432 D93 0.80700 -0.00017 0.00000 0.07424 0.07476 0.88176 D94 -1.41367 -0.00030 0.00000 0.08456 0.08641 -1.32726 D95 2.81185 -0.00051 0.00000 0.07491 0.07589 2.88775 Item Value Threshold Converged? Maximum Force 0.005887 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.342309 0.001800 NO RMS Displacement 0.074480 0.001200 NO Predicted change in Energy=-1.986891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466387 0.766864 -0.502442 2 6 0 0.052568 0.069236 0.611590 3 6 0 -0.071295 -1.315267 0.526003 4 6 0 0.244075 -1.939794 -0.655721 5 6 0 2.434079 -1.419093 -0.465943 6 6 0 2.772095 -1.997963 -1.776046 7 8 0 2.873801 -0.901843 -2.646374 8 6 0 2.815179 0.311945 -1.958563 9 6 0 2.496569 -0.037675 -0.556280 10 6 0 -0.021307 0.298545 -1.863139 11 6 0 -0.053615 -1.255693 -1.979204 12 1 0 0.712077 1.809376 -0.422034 13 1 0 0.038229 0.543589 1.573905 14 1 0 -0.185531 -1.894415 1.421949 15 1 0 0.330026 -3.009581 -0.693511 16 1 0 2.559546 -2.000266 0.414399 17 8 0 2.926275 -3.127498 -2.125210 18 8 0 2.974253 1.372785 -2.479708 19 1 0 2.780215 0.630637 0.220175 20 1 0 0.552124 0.751944 -2.659022 21 1 0 -1.036729 0.668336 -1.955276 22 1 0 0.601576 -1.601868 -2.760595 23 1 0 -1.052101 -1.566652 -2.267487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378042 0.000000 3 C 2.383710 1.392666 0.000000 4 C 2.720094 2.383056 1.373303 0.000000 5 C 2.941351 3.007955 2.696597 2.259041 0.000000 6 C 3.818719 4.167726 3.721608 2.765754 1.471636 7 O 3.629968 4.417769 4.348389 3.457673 2.283676 8 C 2.800725 3.781086 4.141572 3.657636 2.317249 9 C 2.184449 2.710810 3.065535 2.949860 1.385778 10 C 1.519429 2.486428 2.883555 2.557039 3.306260 11 C 2.557726 2.911859 2.505977 1.519283 2.916381 12 H 1.074086 2.128712 3.357952 3.785487 3.659266 13 H 2.131757 1.072970 2.136689 3.343769 3.708530 14 H 3.348236 2.137592 1.072932 2.122106 3.263806 15 H 3.783733 3.355502 2.125788 1.073900 2.647353 16 H 3.588721 3.256787 2.720846 2.551514 1.062312 17 O 4.883695 5.095819 4.393010 3.280890 2.431887 18 O 3.250555 4.448775 5.053245 4.664116 3.484482 19 H 2.427866 2.812194 3.465716 3.715685 2.189055 20 H 2.158335 3.378246 3.847908 3.369505 3.614519 21 H 2.092795 2.852068 3.320164 3.183024 4.315319 22 H 3.275427 3.803372 3.366990 2.161596 2.942261 23 H 3.296435 3.490775 2.971322 2.101689 3.926930 6 7 8 9 10 6 C 0.000000 7 O 1.403315 0.000000 8 C 2.317508 1.396353 0.000000 9 C 2.325182 2.292942 1.479913 0.000000 10 C 3.617268 3.230486 2.838122 2.856681 0.000000 11 C 2.928630 3.023258 3.269234 3.164130 1.558900 12 H 4.535730 4.119642 3.004373 2.571776 2.212973 13 H 5.015543 5.285877 4.499271 3.304390 3.446282 14 H 4.357229 5.186132 5.029925 3.815041 3.953207 15 H 2.856388 3.837580 4.336920 3.680349 3.526353 16 H 2.200734 3.267050 3.323043 2.190421 4.139144 17 O 1.192282 2.286461 3.445269 3.491875 4.527106 18 O 3.449340 2.282937 1.192593 2.432520 3.241532 19 H 3.300682 3.251824 2.202201 1.063005 3.506995 20 H 3.642788 2.850501 2.409493 2.970840 1.080659 21 H 4.652785 4.270284 3.868361 3.865208 1.084581 22 H 2.416067 2.380354 3.034134 3.301016 2.192027 23 H 3.879693 3.999779 4.310500 4.225998 2.169099 11 12 13 14 15 11 C 0.000000 12 H 3.522174 0.000000 13 H 3.983771 2.457653 0.000000 14 H 3.463121 4.233680 2.452962 0.000000 15 H 2.208237 4.841695 4.225085 2.446338 0.000000 16 H 3.621096 4.315800 3.764663 2.926057 2.686437 17 O 3.522033 5.672407 5.958283 4.877107 2.967183 18 O 4.040716 3.089025 5.073419 5.990138 5.421030 19 H 4.052913 2.465574 3.059191 4.076248 4.482124 20 H 2.204467 2.479489 4.269095 4.919520 4.249898 21 H 2.160780 2.590584 3.691370 4.324105 4.121546 22 H 1.076887 4.137351 4.869111 4.266005 2.515598 23 H 1.084793 4.232681 4.516439 3.803986 2.543564 16 17 18 19 20 16 H 0.000000 17 O 2.802634 0.000000 18 O 4.463777 4.514478 0.000000 19 H 2.647275 4.432352 2.806742 0.000000 20 H 4.588062 4.579477 2.506852 3.642648 0.000000 21 H 5.066556 5.490230 4.106002 4.393526 1.739742 22 H 3.751394 2.852277 3.815371 4.314573 2.356521 23 H 4.519351 4.275974 4.989674 5.069831 2.846528 21 22 23 21 H 0.000000 22 H 2.913144 0.000000 23 H 2.256741 1.725991 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518485 1.219091 -0.113491 2 6 0 2.349706 0.316885 -0.741261 3 6 0 2.162848 -1.042522 -0.503326 4 6 0 1.144759 -1.438645 0.328866 5 6 0 -0.445930 -0.730064 -1.110192 6 6 0 -1.545422 -1.058932 -0.188956 7 8 0 -1.918323 0.164298 0.388926 8 6 0 -1.279862 1.243007 -0.226343 9 6 0 -0.306676 0.647450 -1.168873 10 6 0 1.083643 0.921222 1.311588 11 6 0 0.775797 -0.590667 1.534280 12 1 0 1.543699 2.255995 -0.392518 13 1 0 2.975081 0.630955 -1.554606 14 1 0 2.649956 -1.763247 -1.131390 15 1 0 0.867878 -2.474660 0.386061 16 1 0 -0.163266 -1.425519 -1.861824 17 8 0 -2.060220 -2.097909 0.088616 18 8 0 -1.512913 2.382953 0.035357 19 1 0 0.006799 1.211942 -2.013303 20 1 0 0.255446 1.550337 1.605059 21 1 0 1.925125 1.193711 1.939261 22 1 0 -0.250039 -0.740749 1.825521 23 1 0 1.376875 -0.954452 2.360805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1981689 0.9217255 0.6955164 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.4163072823 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998290 0.037181 0.001632 0.045078 Ang= 6.70 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602301070 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005348907 -0.002843527 -0.001843663 2 6 -0.002481042 -0.004469110 0.002070186 3 6 -0.001877384 0.006597469 0.004965497 4 6 0.007929574 -0.000094671 -0.003028617 5 6 -0.009001519 -0.000467234 0.000449424 6 6 0.001628850 0.008391111 0.002986283 7 8 0.004591678 -0.001145349 -0.012719906 8 6 0.002312821 -0.007466663 0.005276743 9 6 -0.006621139 0.001462297 0.003882853 10 6 -0.002580432 0.000027712 -0.000699916 11 6 0.000161309 0.000077245 -0.000573447 12 1 -0.000781184 -0.000035429 -0.000032074 13 1 0.000173415 -0.000028726 0.000066009 14 1 -0.000141937 0.000195098 0.000257091 15 1 0.000114169 -0.000118607 0.000541463 16 1 0.001499653 0.000182434 0.001119562 17 8 -0.000579763 0.004464241 -0.002847995 18 8 0.000707813 -0.004749047 -0.002298810 19 1 0.001540650 -0.000524740 0.001694756 20 1 -0.001701825 -0.000933263 0.000838010 21 1 0.000124635 0.000665342 -0.000932417 22 1 0.000112688 -0.000033709 -0.000256469 23 1 -0.000479935 0.000847125 0.001085438 ------------------------------------------------------------------- Cartesian Forces: Max 0.012719906 RMS 0.003392818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008728717 RMS 0.001858287 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02523 0.00260 0.01003 0.01852 0.01957 Eigenvalues --- 0.02039 0.02249 0.02332 0.02942 0.03164 Eigenvalues --- 0.03538 0.03587 0.03708 0.03983 0.04433 Eigenvalues --- 0.04464 0.04896 0.05102 0.05268 0.06057 Eigenvalues --- 0.06438 0.07068 0.07184 0.07461 0.08316 Eigenvalues --- 0.08510 0.08883 0.09634 0.09770 0.10325 Eigenvalues --- 0.11173 0.11853 0.12517 0.13780 0.15382 Eigenvalues --- 0.15676 0.17675 0.19101 0.21025 0.22985 Eigenvalues --- 0.24485 0.25940 0.26112 0.28707 0.30587 Eigenvalues --- 0.33198 0.35410 0.35619 0.35728 0.36419 Eigenvalues --- 0.36423 0.36870 0.36968 0.36968 0.36998 Eigenvalues --- 0.38024 0.40102 0.41902 0.43841 0.44569 Eigenvalues --- 0.45156 1.11245 1.113701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D75 1 0.44829 0.43267 0.29214 -0.17713 0.17005 D78 D4 D23 D33 D57 1 0.16641 -0.15564 -0.14317 0.14169 -0.12624 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07640 -0.06977 -0.00605 -0.02523 2 R2 -0.28957 0.44829 0.00192 0.00260 3 R3 0.01341 -0.01496 -0.00084 0.01003 4 R4 0.00292 0.00060 0.00003 0.01852 5 R5 -0.04723 0.07736 -0.00044 0.01957 6 R6 -0.00083 0.00070 -0.00026 0.02039 7 R7 0.07463 -0.06733 -0.00016 0.02249 8 R8 -0.00081 0.00120 -0.00077 0.02332 9 R9 -0.35152 0.43267 -0.00032 0.02942 10 R10 0.02557 -0.01584 -0.00071 0.03164 11 R11 0.00297 -0.00070 0.00077 0.03538 12 R12 0.00959 -0.00286 -0.00037 0.03587 13 R13 0.07671 -0.05946 -0.00035 0.03708 14 R14 0.00881 -0.00423 -0.00104 0.03983 15 R15 -0.01509 -0.00293 0.00145 0.04433 16 R16 -0.00065 0.00239 0.00036 0.04464 17 R17 -0.00157 0.00670 -0.00053 0.04896 18 R18 0.01548 -0.01900 0.00035 0.05102 19 R19 -0.00072 0.00191 -0.00073 0.05268 20 R20 0.23231 0.29214 0.00038 0.06057 21 R21 0.00855 -0.00530 0.00093 0.06438 22 R22 0.00948 0.01457 0.00002 0.07068 23 R23 0.01188 0.00378 0.00216 0.07184 24 R24 -0.00141 0.00128 0.00098 0.07461 25 R25 0.00230 0.00129 0.00142 0.08316 26 R26 -0.00212 0.00028 -0.00034 0.08510 27 A1 0.05846 -0.06423 -0.00251 0.08883 28 A2 -0.04512 0.02423 -0.00037 0.09634 29 A3 -0.01943 0.01897 -0.00002 0.09770 30 A4 0.06978 -0.01167 -0.00018 0.10325 31 A5 0.03406 -0.05981 0.00155 0.11173 32 A6 -0.01219 0.02140 -0.00165 0.11853 33 A7 -0.01687 0.01430 0.00164 0.12517 34 A8 0.00363 -0.00606 -0.00168 0.13780 35 A9 0.02423 -0.01752 -0.00063 0.15382 36 A10 -0.02142 0.02039 0.00021 0.15676 37 A11 0.02575 -0.01999 0.00082 0.17675 38 A12 0.00621 -0.00945 0.00200 0.19101 39 A13 0.07132 -0.02780 0.01049 0.21025 40 A14 -0.04220 0.02130 0.00092 0.22985 41 A15 -0.01580 0.00802 -0.00468 0.24485 42 A16 0.04415 -0.05382 -0.01065 0.25940 43 A17 0.04219 -0.06321 -0.00648 0.26112 44 A18 -0.00643 0.02890 -0.00335 0.28707 45 A19 0.04539 -0.05276 -0.00060 0.30587 46 A20 0.03019 -0.00877 -0.00827 0.33198 47 A21 0.10492 -0.07706 0.00008 0.35410 48 A22 -0.00376 0.01953 0.00016 0.35619 49 A23 -0.02057 0.00752 0.00029 0.35728 50 A24 -0.05708 0.03441 -0.00027 0.36419 51 A25 0.00645 -0.02561 -0.00011 0.36423 52 A26 -0.00516 -0.00167 0.00034 0.36870 53 A27 -0.00140 0.02706 -0.00048 0.36968 54 A28 0.01302 0.01094 0.00011 0.36968 55 A29 0.01320 -0.01925 0.00209 0.36998 56 A30 -0.01444 0.01108 0.00263 0.38024 57 A31 0.04093 -0.07525 0.00001 0.40102 58 A32 0.00106 0.00807 0.00058 0.41902 59 A33 -0.07333 0.04740 -0.00108 0.43841 60 A34 0.02389 0.01782 -0.00296 0.44569 61 A35 -0.01455 -0.01327 -0.01039 0.45156 62 A36 0.06426 -0.07456 -0.00027 1.11245 63 A37 0.12623 -0.04829 -0.00487 1.11370 64 A38 -0.02578 0.01382 0.000001000.00000 65 A39 -0.05186 0.03050 0.000001000.00000 66 A40 -0.01398 0.02466 0.000001000.00000 67 A41 -0.02508 0.01704 0.000001000.00000 68 A42 -0.03286 -0.00613 0.000001000.00000 69 A43 0.02588 -0.01153 0.000001000.00000 70 A44 0.04723 0.04925 0.000001000.00000 71 A45 -0.00469 -0.03132 0.000001000.00000 72 A46 -0.01039 -0.02442 0.000001000.00000 73 A47 -0.00935 0.01411 0.000001000.00000 74 A48 -0.00968 0.01136 0.000001000.00000 75 A49 0.00972 -0.02190 0.000001000.00000 76 A50 0.00796 0.02096 0.000001000.00000 77 A51 -0.00208 -0.02296 0.000001000.00000 78 A52 0.00451 -0.00610 0.000001000.00000 79 A53 -0.06957 -0.03228 0.000001000.00000 80 D1 0.02967 -0.06408 0.000001000.00000 81 D2 0.08562 -0.11092 0.000001000.00000 82 D3 0.13328 -0.10880 0.000001000.00000 83 D4 0.18922 -0.15564 0.000001000.00000 84 D5 -0.04192 0.04167 0.000001000.00000 85 D6 0.01403 -0.00518 0.000001000.00000 86 D7 0.01381 0.05684 0.000001000.00000 87 D8 0.00868 0.03652 0.000001000.00000 88 D9 0.01923 0.04824 0.000001000.00000 89 D10 0.02995 0.05075 0.000001000.00000 90 D11 0.02483 0.03042 0.000001000.00000 91 D12 0.03537 0.04215 0.000001000.00000 92 D13 0.01562 0.04737 0.000001000.00000 93 D14 0.01049 0.02704 0.000001000.00000 94 D15 0.02104 0.03877 0.000001000.00000 95 D16 -0.15134 0.07497 0.000001000.00000 96 D17 -0.16863 0.00079 0.000001000.00000 97 D18 -0.15455 0.03921 0.000001000.00000 98 D19 -0.05515 -0.00003 0.000001000.00000 99 D20 -0.07244 -0.07420 0.000001000.00000 100 D21 -0.05836 -0.03579 0.000001000.00000 101 D22 0.01866 -0.06899 0.000001000.00000 102 D23 0.00137 -0.14317 0.000001000.00000 103 D24 0.01544 -0.10475 0.000001000.00000 104 D25 0.01854 0.02136 0.000001000.00000 105 D26 0.06725 -0.02107 0.000001000.00000 106 D27 -0.03418 0.06630 0.000001000.00000 107 D28 0.01452 0.02387 0.000001000.00000 108 D29 -0.05465 0.02182 0.000001000.00000 109 D30 -0.14178 0.09768 0.000001000.00000 110 D31 0.03493 -0.06742 0.000001000.00000 111 D32 -0.10624 0.06583 0.000001000.00000 112 D33 -0.19337 0.14169 0.000001000.00000 113 D34 -0.01666 -0.02341 0.000001000.00000 114 D35 0.01142 0.04094 0.000001000.00000 115 D36 0.02696 0.04318 0.000001000.00000 116 D37 0.01711 0.04635 0.000001000.00000 117 D38 -0.00980 0.04869 0.000001000.00000 118 D39 0.00573 0.05094 0.000001000.00000 119 D40 -0.00411 0.05410 0.000001000.00000 120 D41 0.00634 0.04791 0.000001000.00000 121 D42 0.02188 0.05016 0.000001000.00000 122 D43 0.01203 0.05333 0.000001000.00000 123 D44 0.10735 -0.11906 0.000001000.00000 124 D45 0.10300 -0.07106 0.000001000.00000 125 D46 0.10901 -0.08513 0.000001000.00000 126 D47 0.00679 -0.05883 0.000001000.00000 127 D48 0.00244 -0.01083 0.000001000.00000 128 D49 0.00845 -0.02491 0.000001000.00000 129 D50 -0.06355 0.03429 0.000001000.00000 130 D51 -0.06790 0.08229 0.000001000.00000 131 D52 -0.06189 0.06822 0.000001000.00000 132 D53 0.06678 -0.00741 0.000001000.00000 133 D54 0.07381 0.00625 0.000001000.00000 134 D55 0.01797 0.01858 0.000001000.00000 135 D56 0.02501 0.03224 0.000001000.00000 136 D57 0.21208 -0.12624 0.000001000.00000 137 D58 0.21911 -0.11258 0.000001000.00000 138 D59 -0.01477 -0.06173 0.000001000.00000 139 D60 -0.07041 0.02282 0.000001000.00000 140 D61 0.11565 -0.12176 0.000001000.00000 141 D62 0.04612 -0.11711 0.000001000.00000 142 D63 -0.00952 -0.03256 0.000001000.00000 143 D64 0.17654 -0.17713 0.000001000.00000 144 D65 -0.15239 0.03174 0.000001000.00000 145 D66 -0.20803 0.11629 0.000001000.00000 146 D67 -0.02197 -0.02828 0.000001000.00000 147 D68 -0.01924 0.00421 0.000001000.00000 148 D69 -0.02560 -0.00833 0.000001000.00000 149 D70 0.01397 -0.02520 0.000001000.00000 150 D71 0.02073 -0.02188 0.000001000.00000 151 D72 0.07729 -0.05091 0.000001000.00000 152 D73 -0.00646 0.07618 0.000001000.00000 153 D74 -0.00345 0.03527 0.000001000.00000 154 D75 -0.18669 0.17005 0.000001000.00000 155 D76 -0.01419 0.07254 0.000001000.00000 156 D77 -0.01117 0.03162 0.000001000.00000 157 D78 -0.19441 0.16641 0.000001000.00000 158 D79 0.01990 -0.03252 0.000001000.00000 159 D80 -0.16334 0.10226 0.000001000.00000 160 D81 -0.04752 -0.03473 0.000001000.00000 161 D82 -0.05982 -0.00922 0.000001000.00000 162 D83 -0.06990 -0.01199 0.000001000.00000 163 D84 0.03276 0.03218 0.000001000.00000 164 D85 0.04664 -0.01042 0.000001000.00000 165 D86 0.03782 -0.00120 0.000001000.00000 166 D87 0.00646 0.07692 0.000001000.00000 167 D88 0.02034 0.03431 0.000001000.00000 168 D89 0.01151 0.04354 0.000001000.00000 169 D90 0.01840 0.05607 0.000001000.00000 170 D91 0.03228 0.01347 0.000001000.00000 171 D92 0.02346 0.02269 0.000001000.00000 172 D93 0.00227 0.06955 0.000001000.00000 173 D94 0.02474 0.01330 0.000001000.00000 174 D95 0.01023 0.03883 0.000001000.00000 RFO step: Lambda0=1.373907732D-03 Lambda=-2.93983725D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04583072 RMS(Int)= 0.00093834 Iteration 2 RMS(Cart)= 0.00120587 RMS(Int)= 0.00040963 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00040963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60412 0.00277 0.00000 -0.01081 -0.01046 2.59366 R2 4.12801 -0.00260 0.00000 0.07918 0.07859 4.20660 R3 2.87130 0.00043 0.00000 -0.00079 -0.00080 2.87050 R4 2.02973 -0.00022 0.00000 -0.00027 -0.00027 2.02946 R5 2.63176 -0.00464 0.00000 0.00758 0.00793 2.63969 R6 2.02762 0.00004 0.00000 0.00030 0.00030 2.02792 R7 2.59517 0.00550 0.00000 -0.00515 -0.00515 2.59001 R8 2.02755 0.00012 0.00000 0.00039 0.00039 2.02794 R9 4.26897 -0.00441 0.00000 0.06331 0.06338 4.33235 R10 2.87103 -0.00022 0.00000 -0.00288 -0.00269 2.86834 R11 2.02938 0.00011 0.00000 0.00011 0.00011 2.02949 R12 2.78099 0.00309 0.00000 0.01005 0.00991 2.79090 R13 2.61874 -0.00522 0.00000 -0.02041 -0.02084 2.59790 R14 2.00748 0.00101 0.00000 0.00117 0.00117 2.00865 R15 2.65188 -0.00291 0.00000 -0.00717 -0.00697 2.64491 R16 2.25309 -0.00347 0.00000 -0.00191 -0.00191 2.25118 R17 2.63873 -0.00197 0.00000 -0.00475 -0.00445 2.63428 R18 2.79663 0.00354 0.00000 0.00714 0.00678 2.80341 R19 2.25367 -0.00313 0.00000 -0.00228 -0.00228 2.25139 R20 4.55328 0.00247 0.00000 0.11221 0.11248 4.66576 R21 2.00879 0.00132 0.00000 0.00151 0.00151 2.01030 R22 2.94589 -0.00250 0.00000 -0.00067 -0.00095 2.94494 R23 2.04215 -0.00047 0.00000 -0.00072 -0.00042 2.04173 R24 2.04956 0.00019 0.00000 0.00055 0.00055 2.05012 R25 2.03502 0.00027 0.00000 0.00148 0.00148 2.03650 R26 2.04996 -0.00009 0.00000 0.00007 0.00007 2.05004 A1 1.68360 0.00009 0.00000 -0.02281 -0.02276 1.66083 A2 2.06183 0.00080 0.00000 0.00960 0.00966 2.07149 A3 2.09386 -0.00050 0.00000 0.00157 0.00117 2.09503 A4 1.73424 0.00027 0.00000 0.00825 0.00763 1.74187 A5 1.71806 0.00018 0.00000 -0.01229 -0.01196 1.70610 A6 2.02597 -0.00055 0.00000 0.00178 0.00181 2.02778 A7 2.07180 -0.00025 0.00000 0.00193 0.00185 2.07364 A8 2.10047 0.00012 0.00000 -0.00210 -0.00210 2.09837 A9 2.08683 0.00002 0.00000 -0.00344 -0.00354 2.08328 A10 2.07665 -0.00107 0.00000 0.00250 0.00209 2.07874 A11 2.08836 0.00016 0.00000 -0.00492 -0.00476 2.08360 A12 2.09155 0.00086 0.00000 0.00116 0.00135 2.09289 A13 1.61633 0.00016 0.00000 0.00554 0.00525 1.62157 A14 2.09420 0.00019 0.00000 0.00453 0.00463 2.09883 A15 2.09634 0.00014 0.00000 0.00002 0.00018 2.09652 A16 1.73082 0.00007 0.00000 -0.01909 -0.01942 1.71141 A17 1.72640 0.00019 0.00000 -0.01100 -0.01044 1.71597 A18 2.01926 -0.00049 0.00000 0.00518 0.00465 2.02391 A19 1.62804 0.00207 0.00000 0.02306 0.02324 1.65128 A20 1.84212 0.00097 0.00000 0.00969 0.00859 1.85072 A21 1.62884 -0.00090 0.00000 -0.03801 -0.03715 1.59169 A22 1.90046 -0.00284 0.00000 -0.00788 -0.00789 1.89257 A23 2.08911 0.00198 0.00000 0.00798 0.00825 2.09736 A24 2.20689 0.00012 0.00000 0.00492 0.00463 2.21152 A25 1.83539 0.00728 0.00000 0.02173 0.02131 1.85670 A26 2.29570 0.00079 0.00000 -0.00117 -0.00096 2.29474 A27 2.15195 -0.00808 0.00000 -0.02055 -0.02035 2.13160 A28 1.95027 -0.00873 0.00000 -0.02665 -0.02644 1.92384 A29 1.84463 0.00664 0.00000 0.01895 0.01849 1.86312 A30 2.15601 -0.00707 0.00000 -0.02162 -0.02086 2.13515 A31 1.62579 0.00069 0.00000 -0.07653 -0.07595 1.54984 A32 2.28223 0.00044 0.00000 0.00289 0.00254 2.28477 A33 1.68746 -0.00220 0.00000 -0.00619 -0.00693 1.68053 A34 1.40586 0.00085 0.00000 0.07073 0.07073 1.47658 A35 1.90036 0.00000 0.00000 -0.00370 -0.00484 1.89551 A36 1.70765 0.00192 0.00000 -0.01552 -0.01561 1.69205 A37 1.56923 -0.00004 0.00000 0.00248 0.00317 1.57241 A38 1.88281 -0.00241 0.00000 -0.00429 -0.00411 1.87870 A39 2.20327 0.00037 0.00000 0.00470 0.00463 2.20790 A40 2.07847 0.00129 0.00000 0.00783 0.00779 2.08626 A41 1.96127 -0.00065 0.00000 0.00251 0.00221 1.96348 A42 1.93896 0.00052 0.00000 0.00582 0.00605 1.94501 A43 1.84574 0.00003 0.00000 -0.00287 -0.00289 1.84286 A44 1.95462 -0.00062 0.00000 0.00361 0.00316 1.95778 A45 1.89042 0.00092 0.00000 -0.00021 0.00010 1.89051 A46 1.86626 -0.00011 0.00000 -0.01015 -0.00995 1.85631 A47 1.96061 0.00019 0.00000 0.00294 0.00303 1.96364 A48 1.94779 -0.00018 0.00000 -0.00036 -0.00042 1.94737 A49 1.85749 0.00010 0.00000 -0.00536 -0.00540 1.85209 A50 1.94111 -0.00035 0.00000 0.00695 0.00664 1.94775 A51 1.90145 -0.00013 0.00000 -0.00764 -0.00738 1.89407 A52 1.84942 0.00040 0.00000 0.00256 0.00259 1.85200 A53 1.77998 0.00041 0.00000 0.00449 0.00322 1.78321 D1 -1.17120 0.00038 0.00000 -0.01683 -0.01600 -1.18720 D2 1.73536 -0.00011 0.00000 -0.03458 -0.03403 1.70133 D3 0.64843 0.00095 0.00000 -0.01806 -0.01809 0.63034 D4 -2.72820 0.00046 0.00000 -0.03581 -0.03612 -2.76431 D5 -2.98002 0.00024 0.00000 0.01146 0.01183 -2.96820 D6 -0.07346 -0.00025 0.00000 -0.00629 -0.00620 -0.07966 D7 0.86850 0.00129 0.00000 0.07410 0.07402 0.94252 D8 2.82327 -0.00053 0.00000 0.06175 0.06170 2.88497 D9 -1.37643 0.00091 0.00000 0.06890 0.06890 -1.30753 D10 -1.22548 0.00037 0.00000 0.06810 0.06815 -1.15734 D11 0.72928 -0.00145 0.00000 0.05575 0.05583 0.78511 D12 2.81276 -0.00001 0.00000 0.06290 0.06303 2.87579 D13 2.99206 0.00083 0.00000 0.06740 0.06754 3.05960 D14 -1.33636 -0.00099 0.00000 0.05505 0.05523 -1.28114 D15 0.74712 0.00045 0.00000 0.06220 0.06243 0.80954 D16 -0.68745 -0.00092 0.00000 0.02788 0.02794 -0.65951 D17 -2.89279 0.00000 0.00000 0.01647 0.01708 -2.87571 D18 1.37167 -0.00014 0.00000 0.02719 0.02747 1.39914 D19 1.10265 -0.00042 0.00000 0.00877 0.00852 1.11116 D20 -1.10270 0.00050 0.00000 -0.00263 -0.00235 -1.10504 D21 -3.12141 0.00036 0.00000 0.00809 0.00804 -3.11337 D22 2.92230 -0.00023 0.00000 -0.00034 -0.00055 2.92174 D23 0.71695 0.00069 0.00000 -0.01174 -0.01142 0.70554 D24 -1.30176 0.00055 0.00000 -0.00102 -0.00103 -1.30279 D25 0.01910 -0.00019 0.00000 -0.00636 -0.00634 0.01276 D26 2.91454 -0.00032 0.00000 -0.01191 -0.01209 2.90245 D27 -2.88934 0.00028 0.00000 0.01108 0.01134 -2.87800 D28 0.00610 0.00015 0.00000 0.00552 0.00559 0.01169 D29 1.16795 -0.00035 0.00000 0.00289 0.00229 1.17024 D30 -0.61489 -0.00057 0.00000 0.02106 0.02103 -0.59386 D31 2.94599 -0.00001 0.00000 -0.00662 -0.00672 2.93927 D32 -1.72704 -0.00012 0.00000 0.00932 0.00894 -1.71809 D33 2.77331 -0.00034 0.00000 0.02750 0.02769 2.80100 D34 0.05101 0.00022 0.00000 -0.00018 -0.00006 0.05095 D35 -3.07427 0.00227 0.00000 0.06419 0.06454 -3.00973 D36 -1.14322 0.00011 0.00000 0.06486 0.06540 -1.07783 D37 1.11406 0.00016 0.00000 0.05764 0.05806 1.17212 D38 -0.96342 0.00251 0.00000 0.06716 0.06748 -0.89594 D39 0.96763 0.00035 0.00000 0.06784 0.06834 1.03597 D40 -3.05828 0.00040 0.00000 0.06061 0.06101 -2.99727 D41 1.09654 0.00207 0.00000 0.06462 0.06481 1.16135 D42 3.02759 -0.00010 0.00000 0.06530 0.06567 3.09326 D43 -0.99832 -0.00004 0.00000 0.05807 0.05833 -0.93998 D44 0.50109 0.00081 0.00000 -0.00874 -0.00857 0.49252 D45 2.69489 0.00035 0.00000 0.00255 0.00237 2.69726 D46 -1.57841 0.00080 0.00000 0.00232 0.00213 -1.57628 D47 -1.21661 0.00053 0.00000 -0.00482 -0.00405 -1.22066 D48 0.97719 0.00007 0.00000 0.00647 0.00689 0.98408 D49 2.98708 0.00052 0.00000 0.00624 0.00665 2.99373 D50 -3.04203 0.00042 0.00000 0.01658 0.01703 -3.02500 D51 -0.84822 -0.00004 0.00000 0.02787 0.02797 -0.82025 D52 1.16166 0.00040 0.00000 0.02764 0.02773 1.18939 D53 1.76212 0.00053 0.00000 0.04183 0.04064 1.80276 D54 -1.36114 0.00081 0.00000 0.04157 0.04073 -1.32040 D55 -0.11687 -0.00081 0.00000 0.02409 0.02410 -0.09278 D56 3.04306 -0.00053 0.00000 0.02383 0.02419 3.06725 D57 -2.85053 0.00091 0.00000 0.01212 0.01209 -2.83844 D58 0.30941 0.00119 0.00000 0.01185 0.01218 0.32159 D59 0.15422 -0.00052 0.00000 -0.07784 -0.07750 0.07672 D60 -1.68149 -0.00164 0.00000 -0.05667 -0.05596 -1.73745 D61 1.97628 -0.00038 0.00000 -0.07506 -0.07481 1.90148 D62 1.88363 0.00120 0.00000 -0.05113 -0.05105 1.83258 D63 0.04792 0.00008 0.00000 -0.02996 -0.02951 0.01841 D64 -2.57749 0.00133 0.00000 -0.04835 -0.04836 -2.62585 D65 -1.70068 -0.00020 0.00000 -0.03756 -0.03729 -1.73797 D66 2.74679 -0.00132 0.00000 -0.01639 -0.01574 2.73105 D67 0.12138 -0.00006 0.00000 -0.03478 -0.03459 0.08679 D68 0.14633 0.00020 0.00000 -0.01164 -0.01149 0.13484 D69 -3.01169 0.00005 0.00000 -0.01120 -0.01137 -3.02306 D70 -0.11864 0.00001 0.00000 -0.00553 -0.00561 -0.12425 D71 3.04747 -0.00036 0.00000 -0.01395 -0.01346 3.03400 D72 -1.82641 0.00148 0.00000 0.02142 0.02307 -1.80334 D73 -1.92904 0.00008 0.00000 0.03452 0.03566 -1.89338 D74 0.03986 0.00017 0.00000 0.02295 0.02304 0.06290 D75 2.70847 -0.00119 0.00000 0.03906 0.03958 2.74805 D76 1.18557 0.00035 0.00000 0.04333 0.04401 1.22958 D77 -3.12871 0.00044 0.00000 0.03176 0.03139 -3.09732 D78 -0.46010 -0.00092 0.00000 0.04787 0.04793 -0.41217 D79 1.70119 0.00120 0.00000 -0.05640 -0.05635 1.64484 D80 -1.91339 -0.00016 0.00000 -0.04029 -0.03981 -1.95320 D81 1.57994 0.00519 0.00000 0.07936 0.08037 1.66031 D82 -0.27375 -0.00141 0.00000 0.07134 0.07146 -0.20229 D83 -2.54810 -0.00213 0.00000 0.06679 0.06567 -2.48242 D84 0.12325 -0.00031 0.00000 -0.01486 -0.01493 0.10833 D85 -2.07418 0.00005 0.00000 -0.02214 -0.02203 -2.09621 D86 2.17683 -0.00016 0.00000 -0.02465 -0.02451 2.15232 D87 2.32013 -0.00063 0.00000 -0.00216 -0.00243 2.31770 D88 0.12269 -0.00026 0.00000 -0.00944 -0.00953 0.11317 D89 -1.90949 -0.00047 0.00000 -0.01195 -0.01201 -1.92149 D90 -1.90926 -0.00055 0.00000 -0.01265 -0.01272 -1.92198 D91 2.17650 -0.00019 0.00000 -0.01993 -0.01982 2.15667 D92 0.14432 -0.00040 0.00000 -0.02243 -0.02231 0.12201 D93 0.88176 0.00030 0.00000 -0.03480 -0.03454 0.84722 D94 -1.32726 0.00124 0.00000 -0.04554 -0.04483 -1.37209 D95 2.88775 0.00055 0.00000 -0.04097 -0.04052 2.84723 Item Value Threshold Converged? Maximum Force 0.008729 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.210056 0.001800 NO RMS Displacement 0.045994 0.001200 NO Predicted change in Energy=-9.523854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445189 0.764916 -0.529341 2 6 0 0.044345 0.092980 0.598310 3 6 0 -0.080078 -1.297309 0.544999 4 6 0 0.215583 -1.948714 -0.624077 5 6 0 2.443727 -1.426428 -0.488009 6 6 0 2.770063 -1.947609 -1.830785 7 8 0 2.908670 -0.831834 -2.664324 8 6 0 2.866974 0.340512 -1.911260 9 6 0 2.515102 -0.054037 -0.525156 10 6 0 -0.028123 0.264583 -1.883230 11 6 0 -0.075804 -1.291157 -1.960716 12 1 0 0.701297 1.806301 -0.472058 13 1 0 0.055224 0.584117 1.552394 14 1 0 -0.173840 -1.852938 1.458296 15 1 0 0.307296 -3.018678 -0.636550 16 1 0 2.559476 -2.045766 0.368056 17 8 0 2.894234 -3.060810 -2.236367 18 8 0 3.071882 1.412459 -2.389107 19 1 0 2.769538 0.588534 0.283575 20 1 0 0.550255 0.695376 -2.687742 21 1 0 -1.038584 0.642763 -1.996811 22 1 0 0.568415 -1.669577 -2.737345 23 1 0 -1.082345 -1.592039 -2.231284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372505 0.000000 3 C 2.383880 1.396863 0.000000 4 C 2.724973 2.385804 1.370577 0.000000 5 C 2.966118 3.040678 2.730086 2.292580 0.000000 6 C 3.802182 4.182588 3.767034 2.825158 1.476879 7 O 3.629945 4.438965 4.410106 3.558475 2.303488 8 C 2.820437 3.785029 4.171425 3.731926 2.307999 9 C 2.226037 2.718166 3.070165 2.981169 1.374748 10 C 1.519004 2.488521 2.887646 2.558034 3.303967 11 C 2.558848 2.911852 2.505726 1.517858 2.921507 12 H 1.073944 2.124322 3.358176 3.789349 3.672445 13 H 2.125648 1.073131 2.138437 3.343347 3.729676 14 H 3.344706 2.138639 1.073138 2.120636 3.289631 15 H 3.787623 3.358040 2.123494 1.073960 2.668644 16 H 3.629803 3.309552 2.749317 2.547073 1.062932 17 O 4.852622 5.109172 4.437619 3.318344 2.435347 18 O 3.282919 4.453275 5.087895 4.750922 3.473907 19 H 2.468713 2.787707 3.427106 3.712700 2.182101 20 H 2.162075 3.378899 3.849510 3.370746 3.595290 21 H 2.090447 2.865249 3.338175 3.189528 4.322560 22 H 3.288955 3.808917 3.366439 2.160627 2.938610 23 H 3.284084 3.480707 2.966337 2.096414 3.936956 6 7 8 9 10 6 C 0.000000 7 O 1.399626 0.000000 8 C 2.291585 1.394001 0.000000 9 C 2.314149 2.309957 1.483499 0.000000 10 C 3.567406 3.230633 2.896228 2.900668 0.000000 11 C 2.923487 3.100505 3.365224 3.209999 1.558397 12 H 4.496417 4.079005 2.984962 2.598762 2.213675 13 H 5.022538 5.284674 4.467906 3.282446 3.451457 14 H 4.415154 5.247906 5.041000 3.794803 3.958651 15 H 2.939151 3.957436 4.411462 3.698095 3.527962 16 H 2.211082 3.284950 3.314236 2.183296 4.135416 17 O 1.191273 2.269733 3.416932 3.480326 4.441071 18 O 3.419484 2.266988 1.191384 2.436171 3.344183 19 H 3.301899 3.275196 2.210952 1.063805 3.553435 20 H 3.556303 2.809811 2.469016 3.016458 1.080437 21 H 4.609055 4.266242 3.918170 3.908962 1.084874 22 H 2.397167 2.486753 3.163266 3.360557 2.196894 23 H 3.889458 4.085785 4.408434 4.268249 2.163231 11 12 13 14 15 11 C 0.000000 12 H 3.523384 0.000000 13 H 3.984440 2.451438 0.000000 14 H 3.466245 4.228730 2.449604 0.000000 15 H 2.210093 4.843833 4.223167 2.445163 0.000000 16 H 3.596849 4.358559 3.819715 2.949038 2.651058 17 O 3.468253 5.622324 5.974962 4.952027 3.041946 18 O 4.171449 3.074062 5.032077 6.000003 5.509026 19 H 4.082408 2.516259 2.996235 4.000529 4.463322 20 H 2.206089 2.483188 4.270385 4.920147 4.249778 21 H 2.160623 2.589571 3.714392 4.349031 4.131326 22 H 1.077670 4.151013 4.872819 4.264735 2.510298 23 H 1.084833 4.221963 4.510647 3.808734 2.551388 16 17 18 19 20 16 H 0.000000 17 O 2.815208 0.000000 18 O 4.452396 4.479400 0.000000 19 H 2.644011 4.436594 2.813093 0.000000 20 H 4.570419 4.450495 2.638559 3.710170 0.000000 21 H 5.076103 5.407485 4.200268 4.439020 1.733367 22 H 3.708013 2.756073 3.985921 4.366917 2.365543 23 H 4.497255 4.239162 5.129280 5.090817 2.847104 21 22 23 21 H 0.000000 22 H 2.911658 0.000000 23 H 2.247495 1.728328 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447869 1.298005 -0.010298 2 6 0 2.327226 0.513336 -0.713716 3 6 0 2.243150 -0.874920 -0.583717 4 6 0 1.277999 -1.411181 0.228311 5 6 0 -0.425396 -0.707741 -1.135338 6 6 0 -1.497352 -1.099298 -0.197914 7 8 0 -1.947304 0.082034 0.402878 8 6 0 -1.363199 1.188314 -0.212105 9 6 0 -0.349698 0.664691 -1.160474 10 6 0 1.031678 0.858185 1.382798 11 6 0 0.852207 -0.685992 1.491915 12 1 0 1.386086 2.350821 -0.213068 13 1 0 2.902318 0.932773 -1.516806 14 1 0 2.763621 -1.501629 -1.282267 15 1 0 1.074485 -2.465301 0.199953 16 1 0 -0.116641 -1.375295 -1.902715 17 8 0 -1.950300 -2.164919 0.082124 18 8 0 -1.675746 2.305989 0.057173 19 1 0 -0.038902 1.266418 -1.980846 20 1 0 0.157638 1.395238 1.721874 21 1 0 1.844957 1.154005 2.037031 22 1 0 -0.152174 -0.949195 1.780563 23 1 0 1.498518 -1.053064 2.282107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2013378 0.9051214 0.6897134 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0069424641 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999383 -0.022094 -0.002382 -0.027195 Ang= -4.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603208605 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001113316 -0.000086128 0.001173598 2 6 0.000743820 0.000290276 -0.000529288 3 6 -0.000203308 -0.000304335 -0.000263397 4 6 0.001780240 0.000666297 0.001087259 5 6 -0.002634846 0.000483754 -0.000114099 6 6 0.000453150 0.001129882 -0.000489128 7 8 0.001151190 -0.000548057 -0.000140918 8 6 0.000974666 -0.000284064 -0.000200895 9 6 0.000531995 -0.001104101 -0.000072592 10 6 -0.000860477 0.000578095 0.000045120 11 6 -0.000342185 -0.000190554 -0.000453240 12 1 -0.000385923 0.000056321 -0.000112994 13 1 -0.000165849 0.000069841 -0.000007558 14 1 -0.000145702 -0.000018006 -0.000024332 15 1 -0.000092215 0.000005532 0.000137852 16 1 0.000797665 -0.000080455 -0.000138717 17 8 -0.000355069 0.000384176 0.000066097 18 8 -0.000270635 -0.000150364 -0.000136369 19 1 -0.000123744 -0.000242251 0.000094592 20 1 0.000379402 -0.001215944 0.000698630 21 1 0.000090293 0.000251225 -0.000438143 22 1 -0.000074886 0.000023202 -0.000328440 23 1 -0.000134266 0.000285658 0.000146963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634846 RMS 0.000626747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001024948 RMS 0.000250469 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02487 0.00327 0.01003 0.01841 0.01938 Eigenvalues --- 0.02040 0.02255 0.02340 0.02915 0.03125 Eigenvalues --- 0.03529 0.03548 0.03696 0.03937 0.04426 Eigenvalues --- 0.04480 0.04902 0.05124 0.05261 0.06064 Eigenvalues --- 0.06459 0.07133 0.07223 0.07512 0.08277 Eigenvalues --- 0.08520 0.08804 0.09622 0.09828 0.10382 Eigenvalues --- 0.11276 0.11805 0.12460 0.13872 0.15336 Eigenvalues --- 0.15639 0.17762 0.19148 0.21065 0.23189 Eigenvalues --- 0.24444 0.25917 0.26131 0.28704 0.30583 Eigenvalues --- 0.33254 0.35410 0.35619 0.35728 0.36419 Eigenvalues --- 0.36423 0.36870 0.36968 0.36968 0.37000 Eigenvalues --- 0.38101 0.40163 0.41999 0.43884 0.44481 Eigenvalues --- 0.45172 1.11245 1.113671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D75 1 0.46404 0.42840 0.29528 -0.17564 0.16736 D78 D4 D33 D23 D57 1 0.16199 -0.15893 0.14228 -0.14133 -0.12401 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07577 -0.07225 -0.00042 -0.02487 2 R2 -0.29448 0.46404 0.00077 0.00327 3 R3 0.01491 -0.01532 -0.00026 0.01003 4 R4 0.00289 0.00040 0.00024 0.01841 5 R5 -0.04772 0.07800 -0.00021 0.01938 6 R6 -0.00086 0.00081 0.00004 0.02040 7 R7 0.07465 -0.06934 0.00000 0.02255 8 R8 -0.00085 0.00122 -0.00001 0.02340 9 R9 -0.35367 0.42840 0.00018 0.02915 10 R10 0.02416 -0.01225 -0.00018 0.03125 11 R11 0.00287 -0.00077 -0.00052 0.03529 12 R12 0.00680 -0.00210 -0.00059 0.03548 13 R13 0.07906 -0.06396 0.00008 0.03696 14 R14 0.00831 -0.00414 -0.00011 0.03937 15 R15 -0.01394 -0.00587 -0.00035 0.04426 16 R16 -0.00024 0.00174 -0.00012 0.04480 17 R17 -0.00040 0.00619 -0.00006 0.04902 18 R18 0.01265 -0.01679 0.00000 0.05124 19 R19 -0.00024 0.00177 -0.00005 0.05261 20 R20 0.21432 0.29528 0.00020 0.06064 21 R21 0.00801 -0.00575 -0.00018 0.06459 22 R22 0.00988 0.01284 -0.00011 0.07133 23 R23 0.01206 0.00320 0.00031 0.07223 24 R24 -0.00146 0.00147 0.00013 0.07512 25 R25 0.00192 0.00216 0.00063 0.08277 26 R26 -0.00209 0.00028 0.00065 0.08520 27 A1 0.06000 -0.06447 -0.00041 0.08804 28 A2 -0.04453 0.02561 0.00067 0.09622 29 A3 -0.01627 0.01645 -0.00024 0.09828 30 A4 0.06885 -0.01724 0.00009 0.10382 31 A5 0.03421 -0.05831 0.00057 0.11276 32 A6 -0.01160 0.02035 -0.00060 0.11805 33 A7 -0.01702 0.01454 0.00117 0.12460 34 A8 0.00423 -0.00623 0.00006 0.13872 35 A9 0.02477 -0.01782 -0.00013 0.15336 36 A10 -0.02011 0.01858 0.00002 0.15639 37 A11 0.02534 -0.01924 0.00015 0.17762 38 A12 0.00528 -0.00904 -0.00042 0.19148 39 A13 0.06860 -0.02777 0.00064 0.21065 40 A14 -0.04044 0.02145 0.00049 0.23189 41 A15 -0.01475 0.00653 -0.00058 0.24444 42 A16 0.04625 -0.05239 -0.00054 0.25917 43 A17 0.04280 -0.06400 0.00022 0.26131 44 A18 -0.00501 0.02626 -0.00053 0.28704 45 A19 0.03993 -0.05066 -0.00005 0.30583 46 A20 0.02837 -0.00875 -0.00066 0.33254 47 A21 0.10843 -0.07386 0.00003 0.35410 48 A22 -0.00311 0.01845 0.00017 0.35619 49 A23 -0.02096 0.00520 0.00006 0.35728 50 A24 -0.05428 0.03385 -0.00003 0.36419 51 A25 0.00246 -0.02280 -0.00005 0.36423 52 A26 -0.00485 -0.00334 0.00006 0.36870 53 A27 0.00229 0.02591 0.00005 0.36968 54 A28 0.01797 0.00802 0.00001 0.36968 55 A29 0.00818 -0.01747 -0.00014 0.37000 56 A30 -0.01047 0.00960 0.00008 0.38101 57 A31 0.05587 -0.06321 -0.00055 0.40163 58 A32 0.00215 0.00778 0.00016 0.41999 59 A33 -0.06696 0.04230 -0.00135 0.43884 60 A34 0.00688 0.00984 -0.00076 0.44481 61 A35 -0.01472 -0.01726 -0.00033 0.45172 62 A36 0.06430 -0.06771 0.00017 1.11245 63 A37 0.12517 -0.05370 -0.00042 1.11367 64 A38 -0.02301 0.01275 0.000001000.00000 65 A39 -0.05133 0.03122 0.000001000.00000 66 A40 -0.01391 0.02453 0.000001000.00000 67 A41 -0.02404 0.01616 0.000001000.00000 68 A42 -0.03301 -0.00635 0.000001000.00000 69 A43 0.02537 -0.00916 0.000001000.00000 70 A44 0.04592 0.04532 0.000001000.00000 71 A45 -0.00502 -0.02919 0.000001000.00000 72 A46 -0.00889 -0.02400 0.000001000.00000 73 A47 -0.00974 0.01324 0.000001000.00000 74 A48 -0.00919 0.01272 0.000001000.00000 75 A49 0.01039 -0.01961 0.000001000.00000 76 A50 0.00694 0.01919 0.000001000.00000 77 A51 -0.00091 -0.02442 0.000001000.00000 78 A52 0.00377 -0.00594 0.000001000.00000 79 A53 -0.07122 -0.02657 0.000001000.00000 80 D1 0.03044 -0.06206 0.000001000.00000 81 D2 0.08735 -0.10695 0.000001000.00000 82 D3 0.13545 -0.11404 0.000001000.00000 83 D4 0.19236 -0.15893 0.000001000.00000 84 D5 -0.04288 0.04227 0.000001000.00000 85 D6 0.01403 -0.00262 0.000001000.00000 86 D7 -0.00164 0.05181 0.000001000.00000 87 D8 -0.00422 0.03347 0.000001000.00000 88 D9 0.00403 0.04581 0.000001000.00000 89 D10 0.01514 0.04514 0.000001000.00000 90 D11 0.01256 0.02680 0.000001000.00000 91 D12 0.02081 0.03914 0.000001000.00000 92 D13 0.00095 0.04390 0.000001000.00000 93 D14 -0.00163 0.02556 0.000001000.00000 94 D15 0.00662 0.03790 0.000001000.00000 95 D16 -0.15704 0.07688 0.000001000.00000 96 D17 -0.17276 0.00798 0.000001000.00000 97 D18 -0.16033 0.04464 0.000001000.00000 98 D19 -0.05845 -0.00178 0.000001000.00000 99 D20 -0.07417 -0.07068 0.000001000.00000 100 D21 -0.06174 -0.03403 0.000001000.00000 101 D22 0.01531 -0.07243 0.000001000.00000 102 D23 -0.00041 -0.14133 0.000001000.00000 103 D24 0.01202 -0.10467 0.000001000.00000 104 D25 0.01993 0.02649 0.000001000.00000 105 D26 0.06715 -0.01770 0.000001000.00000 106 D27 -0.03352 0.06933 0.000001000.00000 107 D28 0.01370 0.02514 0.000001000.00000 108 D29 -0.05482 0.02190 0.000001000.00000 109 D30 -0.14366 0.09639 0.000001000.00000 110 D31 0.03400 -0.06849 0.000001000.00000 111 D32 -0.10522 0.06780 0.000001000.00000 112 D33 -0.19405 0.14228 0.000001000.00000 113 D34 -0.01640 -0.02259 0.000001000.00000 114 D35 -0.00216 0.03863 0.000001000.00000 115 D36 0.01356 0.03934 0.000001000.00000 116 D37 0.00460 0.04484 0.000001000.00000 117 D38 -0.02327 0.04748 0.000001000.00000 118 D39 -0.00755 0.04820 0.000001000.00000 119 D40 -0.01651 0.05369 0.000001000.00000 120 D41 -0.00719 0.04696 0.000001000.00000 121 D42 0.00853 0.04768 0.000001000.00000 122 D43 -0.00044 0.05317 0.000001000.00000 123 D44 0.10553 -0.12095 0.000001000.00000 124 D45 0.09971 -0.07439 0.000001000.00000 125 D46 0.10550 -0.08626 0.000001000.00000 126 D47 0.00558 -0.06111 0.000001000.00000 127 D48 -0.00025 -0.01456 0.000001000.00000 128 D49 0.00554 -0.02643 0.000001000.00000 129 D50 -0.06672 0.03312 0.000001000.00000 130 D51 -0.07254 0.07968 0.000001000.00000 131 D52 -0.06675 0.06781 0.000001000.00000 132 D53 0.05829 -0.00892 0.000001000.00000 133 D54 0.06436 0.00545 0.000001000.00000 134 D55 0.01335 0.01602 0.000001000.00000 135 D56 0.01942 0.03038 0.000001000.00000 136 D57 0.20535 -0.12401 0.000001000.00000 137 D58 0.21142 -0.10964 0.000001000.00000 138 D59 -0.00153 -0.05172 0.000001000.00000 139 D60 -0.05849 0.02663 0.000001000.00000 140 D61 0.12796 -0.12240 0.000001000.00000 141 D62 0.05293 -0.10496 0.000001000.00000 142 D63 -0.00404 -0.02661 0.000001000.00000 143 D64 0.18242 -0.17564 0.000001000.00000 144 D65 -0.14420 0.03809 0.000001000.00000 145 D66 -0.20117 0.11643 0.000001000.00000 146 D67 -0.01471 -0.03259 0.000001000.00000 147 D68 -0.01631 0.00180 0.000001000.00000 148 D69 -0.02178 -0.01122 0.000001000.00000 149 D70 0.01368 -0.01870 0.000001000.00000 150 D71 0.02172 -0.01391 0.000001000.00000 151 D72 0.06674 -0.04368 0.000001000.00000 152 D73 -0.01046 0.06996 0.000001000.00000 153 D74 -0.00713 0.02804 0.000001000.00000 154 D75 -0.19057 0.16736 0.000001000.00000 155 D76 -0.01960 0.06459 0.000001000.00000 156 D77 -0.01627 0.02267 0.000001000.00000 157 D78 -0.19971 0.16199 0.000001000.00000 158 D79 0.03225 -0.02756 0.000001000.00000 159 D80 -0.15119 0.11176 0.000001000.00000 160 D81 -0.06745 -0.03703 0.000001000.00000 161 D82 -0.08100 -0.01305 0.000001000.00000 162 D83 -0.08561 -0.02025 0.000001000.00000 163 D84 0.03766 0.03354 0.000001000.00000 164 D85 0.05217 -0.00954 0.000001000.00000 165 D86 0.04415 0.00161 0.000001000.00000 166 D87 0.01093 0.07519 0.000001000.00000 167 D88 0.02543 0.03211 0.000001000.00000 168 D89 0.01742 0.04326 0.000001000.00000 169 D90 0.02352 0.05375 0.000001000.00000 170 D91 0.03803 0.01068 0.000001000.00000 171 D92 0.03002 0.02183 0.000001000.00000 172 D93 0.01312 0.07651 0.000001000.00000 173 D94 0.03534 0.02359 0.000001000.00000 174 D95 0.02158 0.04886 0.000001000.00000 RFO step: Lambda0=7.003437852D-06 Lambda=-2.57842038D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02199255 RMS(Int)= 0.00026409 Iteration 2 RMS(Cart)= 0.00033629 RMS(Int)= 0.00011417 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59366 -0.00074 0.00000 -0.00330 -0.00324 2.59042 R2 4.20660 0.00075 0.00000 0.01224 0.01209 4.21869 R3 2.87050 -0.00002 0.00000 0.00182 0.00174 2.87224 R4 2.02946 -0.00004 0.00000 -0.00010 -0.00010 2.02936 R5 2.63969 0.00007 0.00000 0.00043 0.00056 2.64025 R6 2.02792 0.00002 0.00000 0.00014 0.00014 2.02806 R7 2.59001 -0.00029 0.00000 -0.00364 -0.00356 2.58645 R8 2.02794 0.00000 0.00000 -0.00010 -0.00010 2.02784 R9 4.33235 -0.00066 0.00000 0.00165 0.00160 4.33395 R10 2.86834 0.00043 0.00000 0.00208 0.00211 2.87044 R11 2.02949 -0.00001 0.00000 -0.00015 -0.00015 2.02934 R12 2.79090 0.00023 0.00000 0.00085 0.00080 2.79169 R13 2.59790 -0.00102 0.00000 -0.00289 -0.00300 2.59490 R14 2.00865 0.00002 0.00000 -0.00021 -0.00021 2.00844 R15 2.64491 -0.00082 0.00000 -0.00172 -0.00173 2.64318 R16 2.25118 -0.00042 0.00000 -0.00032 -0.00032 2.25086 R17 2.63428 -0.00021 0.00000 -0.00080 -0.00076 2.63352 R18 2.80341 0.00050 0.00000 0.00171 0.00169 2.80510 R19 2.25139 -0.00013 0.00000 -0.00026 -0.00026 2.25113 R20 4.66576 0.00035 0.00000 0.01543 0.01557 4.68134 R21 2.01030 -0.00010 0.00000 -0.00062 -0.00062 2.00968 R22 2.94494 -0.00041 0.00000 -0.00247 -0.00252 2.94242 R23 2.04173 -0.00032 0.00000 -0.00121 -0.00111 2.04062 R24 2.05012 0.00005 0.00000 -0.00008 -0.00008 2.05003 R25 2.03650 0.00018 0.00000 0.00092 0.00092 2.03742 R26 2.05004 0.00001 0.00000 0.00031 0.00031 2.05035 A1 1.66083 0.00004 0.00000 -0.00724 -0.00717 1.65366 A2 2.07149 0.00017 0.00000 0.00352 0.00355 2.07505 A3 2.09503 -0.00002 0.00000 -0.00041 -0.00039 2.09464 A4 1.74187 -0.00027 0.00000 0.00208 0.00183 1.74370 A5 1.70610 0.00018 0.00000 -0.00012 -0.00003 1.70608 A6 2.02778 -0.00013 0.00000 -0.00070 -0.00073 2.02705 A7 2.07364 -0.00004 0.00000 0.00086 0.00079 2.07444 A8 2.09837 0.00002 0.00000 -0.00060 -0.00057 2.09780 A9 2.08328 0.00002 0.00000 0.00049 0.00051 2.08380 A10 2.07874 -0.00006 0.00000 -0.00063 -0.00068 2.07806 A11 2.08360 0.00004 0.00000 -0.00011 -0.00009 2.08351 A12 2.09289 0.00002 0.00000 0.00081 0.00083 2.09373 A13 1.62157 0.00022 0.00000 0.00583 0.00588 1.62746 A14 2.09883 0.00003 0.00000 0.00041 0.00045 2.09927 A15 2.09652 -0.00004 0.00000 -0.00184 -0.00184 2.09468 A16 1.71141 0.00001 0.00000 -0.00304 -0.00327 1.70813 A17 1.71597 -0.00004 0.00000 0.00355 0.00366 1.71962 A18 2.02391 -0.00006 0.00000 -0.00101 -0.00105 2.02286 A19 1.65128 0.00042 0.00000 0.01552 0.01547 1.66675 A20 1.85072 0.00018 0.00000 0.00659 0.00636 1.85707 A21 1.59169 -0.00011 0.00000 -0.00964 -0.00941 1.58228 A22 1.89257 -0.00022 0.00000 -0.00295 -0.00296 1.88961 A23 2.09736 0.00001 0.00000 -0.00274 -0.00270 2.09466 A24 2.21152 0.00003 0.00000 0.00119 0.00112 2.21264 A25 1.85670 0.00062 0.00000 0.00311 0.00303 1.85973 A26 2.29474 -0.00031 0.00000 -0.00262 -0.00258 2.29216 A27 2.13160 -0.00032 0.00000 -0.00050 -0.00047 2.13113 A28 1.92384 -0.00055 0.00000 -0.00085 -0.00076 1.92308 A29 1.86312 0.00028 0.00000 -0.00132 -0.00147 1.86165 A30 2.13515 -0.00032 0.00000 0.00149 0.00166 2.13680 A31 1.54984 0.00026 0.00000 -0.04014 -0.03999 1.50985 A32 2.28477 0.00004 0.00000 -0.00021 -0.00023 2.28454 A33 1.68053 -0.00054 0.00000 -0.00773 -0.00818 1.67235 A34 1.47658 0.00024 0.00000 0.03673 0.03688 1.51346 A35 1.89551 -0.00009 0.00000 -0.00553 -0.00572 1.88979 A36 1.69205 0.00039 0.00000 -0.00268 -0.00280 1.68925 A37 1.57241 -0.00015 0.00000 0.00438 0.00456 1.57696 A38 1.87870 -0.00011 0.00000 0.00259 0.00267 1.88137 A39 2.20790 0.00002 0.00000 0.00031 0.00025 2.20815 A40 2.08626 0.00004 0.00000 -0.00141 -0.00137 2.08489 A41 1.96348 0.00012 0.00000 0.00241 0.00238 1.96586 A42 1.94501 0.00009 0.00000 0.00522 0.00503 1.95005 A43 1.84286 -0.00003 0.00000 0.00308 0.00312 1.84598 A44 1.95778 -0.00041 0.00000 -0.01138 -0.01127 1.94651 A45 1.89051 0.00011 0.00000 0.00113 0.00110 1.89161 A46 1.85631 0.00015 0.00000 0.00025 0.00030 1.85661 A47 1.96364 -0.00026 0.00000 -0.00186 -0.00193 1.96171 A48 1.94737 0.00007 0.00000 0.00032 0.00028 1.94765 A49 1.85209 0.00031 0.00000 0.00514 0.00521 1.85730 A50 1.94775 0.00004 0.00000 -0.00205 -0.00203 1.94572 A51 1.89407 -0.00012 0.00000 0.00001 0.00003 1.89410 A52 1.85200 -0.00001 0.00000 -0.00112 -0.00114 1.85087 A53 1.78321 0.00054 0.00000 0.01609 0.01554 1.79874 D1 -1.18720 0.00023 0.00000 -0.00707 -0.00687 -1.19407 D2 1.70133 0.00028 0.00000 -0.00365 -0.00350 1.69784 D3 0.63034 -0.00002 0.00000 -0.00809 -0.00815 0.62219 D4 -2.76431 0.00003 0.00000 -0.00467 -0.00478 -2.76909 D5 -2.96820 0.00000 0.00000 -0.00242 -0.00239 -2.97058 D6 -0.07966 0.00005 0.00000 0.00100 0.00098 -0.07868 D7 0.94252 0.00005 0.00000 0.03177 0.03167 0.97419 D8 2.88497 0.00007 0.00000 0.03204 0.03195 2.91692 D9 -1.30753 0.00012 0.00000 0.03104 0.03100 -1.27653 D10 -1.15734 -0.00008 0.00000 0.02953 0.02943 -1.12791 D11 0.78511 -0.00006 0.00000 0.02981 0.02971 0.81482 D12 2.87579 -0.00001 0.00000 0.02881 0.02876 2.90455 D13 3.05960 0.00007 0.00000 0.02978 0.02974 3.08934 D14 -1.28114 0.00009 0.00000 0.03005 0.03002 -1.25112 D15 0.80954 0.00014 0.00000 0.02905 0.02907 0.83862 D16 -0.65951 0.00005 0.00000 0.01817 0.01823 -0.64128 D17 -2.87571 0.00043 0.00000 0.02732 0.02742 -2.84830 D18 1.39914 0.00023 0.00000 0.02272 0.02278 1.42193 D19 1.11116 -0.00002 0.00000 0.01190 0.01190 1.12307 D20 -1.10504 0.00037 0.00000 0.02105 0.02109 -1.08395 D21 -3.11337 0.00017 0.00000 0.01645 0.01646 -3.09692 D22 2.92174 0.00001 0.00000 0.01269 0.01266 2.93440 D23 0.70554 0.00039 0.00000 0.02185 0.02185 0.72738 D24 -1.30279 0.00019 0.00000 0.01725 0.01721 -1.28558 D25 0.01276 0.00006 0.00000 0.00019 0.00019 0.01294 D26 2.90245 0.00007 0.00000 0.00061 0.00057 2.90301 D27 -2.87800 0.00001 0.00000 -0.00304 -0.00300 -2.88100 D28 0.01169 0.00003 0.00000 -0.00262 -0.00262 0.00907 D29 1.17024 0.00000 0.00000 -0.00375 -0.00393 1.16630 D30 -0.59386 -0.00015 0.00000 -0.00379 -0.00374 -0.59760 D31 2.93927 0.00007 0.00000 0.00359 0.00356 2.94284 D32 -1.71809 -0.00002 0.00000 -0.00404 -0.00418 -1.72227 D33 2.80100 -0.00018 0.00000 -0.00408 -0.00398 2.79701 D34 0.05095 0.00005 0.00000 0.00331 0.00332 0.05427 D35 -3.00973 0.00013 0.00000 0.02600 0.02605 -2.98369 D36 -1.07783 0.00006 0.00000 0.02940 0.02954 -1.04828 D37 1.17212 0.00010 0.00000 0.02866 0.02873 1.20085 D38 -0.89594 0.00020 0.00000 0.02712 0.02717 -0.86876 D39 1.03597 0.00014 0.00000 0.03052 0.03067 1.06664 D40 -2.99727 0.00018 0.00000 0.02979 0.02986 -2.96741 D41 1.16135 0.00013 0.00000 0.02618 0.02616 1.18751 D42 3.09326 0.00007 0.00000 0.02958 0.02966 3.12291 D43 -0.93998 0.00011 0.00000 0.02884 0.02884 -0.91114 D44 0.49252 0.00019 0.00000 0.01401 0.01400 0.50652 D45 2.69726 0.00010 0.00000 0.01003 0.00996 2.70723 D46 -1.57628 0.00029 0.00000 0.01180 0.01175 -1.56452 D47 -1.22066 -0.00008 0.00000 0.00889 0.00895 -1.21171 D48 0.98408 -0.00017 0.00000 0.00491 0.00492 0.98900 D49 2.99373 0.00002 0.00000 0.00668 0.00671 3.00043 D50 -3.02500 -0.00002 0.00000 0.00673 0.00679 -3.01820 D51 -0.82025 -0.00012 0.00000 0.00275 0.00276 -0.81749 D52 1.18939 0.00008 0.00000 0.00452 0.00455 1.19394 D53 1.80276 0.00025 0.00000 0.02275 0.02243 1.82519 D54 -1.32040 0.00023 0.00000 0.02362 0.02344 -1.29696 D55 -0.09278 -0.00006 0.00000 0.01039 0.01032 -0.08245 D56 3.06725 -0.00008 0.00000 0.01126 0.01133 3.07858 D57 -2.83844 0.00036 0.00000 0.02034 0.02022 -2.81822 D58 0.32159 0.00035 0.00000 0.02121 0.02123 0.34281 D59 0.07672 -0.00001 0.00000 -0.03394 -0.03391 0.04280 D60 -1.73745 -0.00036 0.00000 -0.02973 -0.02952 -1.76697 D61 1.90148 -0.00028 0.00000 -0.03254 -0.03248 1.86900 D62 1.83258 0.00045 0.00000 -0.01514 -0.01524 1.81734 D63 0.01841 0.00009 0.00000 -0.01093 -0.01085 0.00756 D64 -2.62585 0.00018 0.00000 -0.01374 -0.01381 -2.63966 D65 -1.73797 -0.00002 0.00000 -0.02716 -0.02720 -1.76517 D66 2.73105 -0.00038 0.00000 -0.02295 -0.02281 2.70824 D67 0.08679 -0.00030 0.00000 -0.02576 -0.02577 0.06103 D68 0.13484 -0.00006 0.00000 -0.00553 -0.00550 0.12934 D69 -3.02306 -0.00005 0.00000 -0.00633 -0.00643 -3.02948 D70 -0.12425 0.00014 0.00000 -0.00064 -0.00062 -0.12488 D71 3.03400 0.00014 0.00000 0.00175 0.00184 3.03584 D72 -1.80334 0.00063 0.00000 0.01951 0.01980 -1.78354 D73 -1.89338 -0.00016 0.00000 0.01381 0.01400 -1.87938 D74 0.06290 -0.00013 0.00000 0.00745 0.00740 0.07031 D75 2.74805 -0.00021 0.00000 0.01049 0.01054 2.75860 D76 1.22958 -0.00016 0.00000 0.01116 0.01127 1.24085 D77 -3.09732 -0.00014 0.00000 0.00480 0.00467 -3.09265 D78 -0.41217 -0.00022 0.00000 0.00785 0.00781 -0.40436 D79 1.64484 0.00001 0.00000 -0.03721 -0.03715 1.60769 D80 -1.95320 -0.00007 0.00000 -0.03416 -0.03401 -1.98721 D81 1.66031 0.00039 0.00000 0.04854 0.04899 1.70930 D82 -0.20229 0.00009 0.00000 0.05432 0.05432 -0.14797 D83 -2.48242 0.00002 0.00000 0.05194 0.05173 -2.43069 D84 0.10833 -0.00020 0.00000 -0.01958 -0.01959 0.08873 D85 -2.09621 -0.00012 0.00000 -0.01687 -0.01681 -2.11302 D86 2.15232 -0.00005 0.00000 -0.01434 -0.01429 2.13803 D87 2.31770 -0.00032 0.00000 -0.01985 -0.02006 2.29765 D88 0.11317 -0.00023 0.00000 -0.01715 -0.01727 0.09589 D89 -1.92149 -0.00017 0.00000 -0.01461 -0.01475 -1.93624 D90 -1.92198 -0.00030 0.00000 -0.02544 -0.02550 -1.94748 D91 2.15667 -0.00022 0.00000 -0.02274 -0.02272 2.13395 D92 0.12201 -0.00016 0.00000 -0.02020 -0.02019 0.10182 D93 0.84722 0.00003 0.00000 -0.03683 -0.03690 0.81032 D94 -1.37209 0.00012 0.00000 -0.03517 -0.03513 -1.40721 D95 2.84723 0.00012 0.00000 -0.03041 -0.03047 2.81676 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.086582 0.001800 NO RMS Displacement 0.022011 0.001200 NO Predicted change in Energy=-1.322629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442221 0.761249 -0.540127 2 6 0 0.046004 0.100685 0.593773 3 6 0 -0.080224 -1.290209 0.554553 4 6 0 0.209734 -1.951622 -0.608104 5 6 0 2.440344 -1.429216 -0.501890 6 6 0 2.766393 -1.925014 -1.854773 7 8 0 2.925197 -0.796236 -2.665353 8 6 0 2.889221 0.361316 -1.890178 9 6 0 2.518612 -0.058354 -0.515423 10 6 0 -0.026032 0.246490 -1.891396 11 6 0 -0.090861 -1.308090 -1.950784 12 1 0 0.697293 1.803359 -0.493301 13 1 0 0.058595 0.601882 1.542673 14 1 0 -0.171221 -1.836632 1.473602 15 1 0 0.296775 -3.021970 -0.609903 16 1 0 2.561701 -2.065178 0.340973 17 8 0 2.875816 -3.031519 -2.281853 18 8 0 3.108351 1.440873 -2.343617 19 1 0 2.763776 0.569671 0.307048 20 1 0 0.565779 0.649559 -2.699708 21 1 0 -1.029856 0.636033 -2.023502 22 1 0 0.543293 -1.700234 -2.729560 23 1 0 -1.102416 -1.601194 -2.211684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370789 0.000000 3 C 2.383224 1.397161 0.000000 4 C 2.723664 2.383963 1.368691 0.000000 5 C 2.965147 3.045314 2.736541 2.293428 0.000000 6 C 3.787621 4.183222 3.782995 2.844538 1.477301 7 O 3.620430 4.440284 4.432196 3.597351 2.305714 8 C 2.823188 3.784418 4.185911 3.764711 2.309728 9 C 2.232434 2.714664 3.068593 2.987302 1.373161 10 C 1.519923 2.490484 2.889125 2.556192 3.289640 11 C 2.560527 2.911726 2.505423 1.518974 2.919070 12 H 1.073893 2.122500 3.357483 3.788242 3.672579 13 H 2.123823 1.073205 2.139079 3.342016 3.738760 14 H 3.343711 2.138805 1.073084 2.119398 3.299822 15 H 3.786657 3.355994 2.120632 1.073882 2.672717 16 H 3.641047 3.329204 2.761514 2.538777 1.062823 17 O 4.831261 5.107618 4.451464 3.328004 2.434190 18 O 3.289789 4.449981 5.101491 4.787798 3.474997 19 H 2.478714 2.772804 3.407161 3.703721 2.180490 20 H 2.165994 3.379118 3.843206 3.356742 3.558891 21 H 2.093583 2.879965 3.355380 3.199358 4.315419 22 H 3.295866 3.812499 3.367832 2.162183 2.938498 23 H 3.280419 3.476471 2.965410 2.101430 3.937527 6 7 8 9 10 6 C 0.000000 7 O 1.398712 0.000000 8 C 2.289900 1.393599 0.000000 9 C 2.310773 2.309108 1.484394 0.000000 10 C 3.537570 3.224290 2.917514 2.908857 0.000000 11 C 2.924673 3.141531 3.416355 3.229776 1.557064 12 H 4.476108 4.054536 2.972423 2.604548 2.213981 13 H 5.025934 5.280116 4.455871 3.274654 3.453447 14 H 4.440210 5.272682 5.050970 3.788627 3.960263 15 H 2.975235 4.010906 4.450450 3.705199 3.525515 16 H 2.209717 3.283342 3.312579 2.182341 4.125971 17 O 1.191102 2.268479 3.415394 3.476719 4.395284 18 O 3.418347 2.267535 1.191246 2.436754 3.384585 19 H 3.301050 3.275199 2.210646 1.063475 3.566599 20 H 3.490707 2.767374 2.477257 3.014266 1.079849 21 H 4.582459 4.255093 3.930955 3.917665 1.084831 22 H 2.399573 2.548490 3.233872 3.391174 2.194627 23 H 3.898708 4.132244 4.459594 4.285966 2.162203 11 12 13 14 15 11 C 0.000000 12 H 3.525133 0.000000 13 H 3.984291 2.448811 0.000000 14 H 3.465867 4.227595 2.450294 0.000000 15 H 2.210341 4.843326 4.221684 2.442343 0.000000 16 H 3.586282 4.374655 3.850043 2.967144 2.636191 17 O 3.446881 5.596510 5.980413 4.981529 3.073591 18 O 4.236281 3.060762 5.010806 6.005730 5.552269 19 H 4.095454 2.536315 2.974191 3.970560 4.452726 20 H 2.196464 2.493347 4.272857 4.913332 4.233175 21 H 2.160235 2.585964 3.728739 4.368187 4.139951 22 H 1.078157 4.159295 4.877156 4.265643 2.510120 23 H 1.084998 4.216963 4.505185 3.808397 2.557742 16 17 18 19 20 16 H 0.000000 17 O 2.812775 0.000000 18 O 4.449522 4.478859 0.000000 19 H 2.642804 4.436613 2.811361 0.000000 20 H 4.538638 4.365914 2.686569 3.725340 0.000000 21 H 5.078047 5.363950 4.227884 4.452809 1.733058 22 H 3.692604 2.722761 4.073700 4.393632 2.350090 23 H 4.489665 4.228130 5.196358 5.099422 2.843753 21 22 23 21 H 0.000000 22 H 2.903698 0.000000 23 H 2.246300 1.728110 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405558 1.329786 0.036057 2 6 0 2.307036 0.603675 -0.698220 3 6 0 2.274432 -0.790804 -0.618089 4 6 0 1.335324 -1.389287 0.177654 5 6 0 -0.410396 -0.698190 -1.139409 6 6 0 -1.471023 -1.122627 -0.202745 7 8 0 -1.957869 0.040947 0.401799 8 6 0 -1.402613 1.166251 -0.204417 9 6 0 -0.368944 0.674309 -1.149377 10 6 0 1.002279 0.824432 1.411611 11 6 0 0.894052 -0.727699 1.471819 12 1 0 1.306684 2.386535 -0.127506 13 1 0 2.863804 1.073096 -1.486523 14 1 0 2.813524 -1.372360 -1.341057 15 1 0 1.173375 -2.448951 0.113556 16 1 0 -0.096857 -1.349909 -1.918221 17 8 0 -1.890079 -2.202695 0.073967 18 8 0 -1.745699 2.273833 0.068751 19 1 0 -0.064349 1.292373 -1.959438 20 1 0 0.097734 1.298605 1.762369 21 1 0 1.793041 1.138573 2.084565 22 1 0 -0.095219 -1.043550 1.761652 23 1 0 1.563217 -1.090160 2.245163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2010532 0.9012315 0.6875749 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3494234518 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.010591 -0.000822 -0.013202 Ang= -1.94 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603365614 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001402534 0.000738528 0.000176159 2 6 0.000006663 0.000712535 -0.000119743 3 6 0.000027997 -0.000182090 0.000299705 4 6 0.000470157 -0.000699159 -0.000831354 5 6 -0.001143225 0.000322645 -0.000117192 6 6 0.000004759 0.000294644 -0.000573830 7 8 0.000790857 -0.000272902 -0.000151810 8 6 -0.000546931 -0.000203669 0.000196286 9 6 0.001145870 -0.000480791 -0.000156343 10 6 -0.000138912 0.000372781 -0.000365788 11 6 0.000112525 -0.000278388 0.000259876 12 1 -0.000177673 0.000084894 -0.000179700 13 1 -0.000106950 0.000013055 -0.000037254 14 1 -0.000033528 -0.000039729 0.000018828 15 1 0.000155359 -0.000098346 0.000062376 16 1 0.000313904 -0.000070955 0.000066070 17 8 -0.000075021 0.000006154 -0.000126772 18 8 -0.000077354 -0.000293436 -0.000137162 19 1 -0.000191939 -0.000053080 0.000227847 20 1 0.000655810 0.000170933 0.000854181 21 1 0.000195010 0.000413142 -0.000084358 22 1 0.000009043 -0.000375697 0.000013529 23 1 0.000006114 -0.000081070 0.000706449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402534 RMS 0.000418082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951229 RMS 0.000207947 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 19 20 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 --- -0.02883 0.00203 0.00915 0.01077 0.01889 Eigenvalues --- 0.02039 0.02270 0.02374 0.02466 0.02977 Eigenvalues --- 0.03183 0.03564 0.03702 0.03901 0.04313 Eigenvalues --- 0.04480 0.04900 0.05139 0.05241 0.05952 Eigenvalues --- 0.06451 0.07119 0.07158 0.07481 0.07879 Eigenvalues --- 0.08478 0.08810 0.09352 0.09856 0.10378 Eigenvalues --- 0.11162 0.11613 0.12238 0.13936 0.15344 Eigenvalues --- 0.15645 0.17785 0.19101 0.21479 0.23252 Eigenvalues --- 0.24511 0.26063 0.26494 0.28700 0.30571 Eigenvalues --- 0.33682 0.35410 0.35617 0.35728 0.36420 Eigenvalues --- 0.36423 0.36869 0.36968 0.36968 0.37005 Eigenvalues --- 0.38133 0.40160 0.42038 0.43836 0.44460 Eigenvalues --- 0.45341 1.11245 1.113921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 R20 D75 D64 1 0.45289 0.38750 0.26934 0.18073 -0.17961 D78 D57 D23 D4 D33 1 0.17048 -0.14685 -0.14361 -0.14190 0.13683 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07572 -0.06352 -0.00017 -0.02883 2 R2 -0.29459 0.38750 0.00036 0.00203 3 R3 0.01566 -0.01079 0.00077 0.00915 4 R4 0.00288 0.00080 -0.00053 0.01077 5 R5 -0.04766 0.07156 -0.00015 0.01889 6 R6 -0.00088 0.00072 -0.00005 0.02039 7 R7 0.07489 -0.07032 -0.00002 0.02270 8 R8 -0.00083 0.00073 0.00010 0.02374 9 R9 -0.35169 0.45289 0.00054 0.02466 10 R10 0.02262 -0.01377 -0.00011 0.02977 11 R11 0.00287 -0.00149 -0.00004 0.03183 12 R12 0.00665 -0.01175 0.00012 0.03564 13 R13 0.07953 -0.04745 0.00000 0.03702 14 R14 0.00829 -0.00592 -0.00021 0.03901 15 R15 -0.01353 0.00599 -0.00055 0.04313 16 R16 -0.00017 0.00421 0.00016 0.04480 17 R17 -0.00032 0.00761 0.00007 0.04900 18 R18 0.01141 -0.02124 -0.00031 0.05139 19 R19 -0.00018 0.00345 0.00018 0.05241 20 R20 0.21256 0.26934 0.00043 0.05952 21 R21 0.00806 -0.00567 -0.00012 0.06451 22 R22 0.01019 0.00774 -0.00005 0.07119 23 R23 0.01199 0.00559 0.00030 0.07158 24 R24 -0.00143 0.00087 0.00003 0.07481 25 R25 0.00173 -0.00201 0.00042 0.07879 26 R26 -0.00214 0.00178 0.00041 0.08478 27 A1 0.06014 -0.05960 0.00004 0.08810 28 A2 -0.04454 0.01670 0.00051 0.09352 29 A3 -0.01554 0.01449 -0.00044 0.09856 30 A4 0.06919 0.00260 0.00011 0.10378 31 A5 0.03357 -0.06467 -0.00016 0.11162 32 A6 -0.01134 0.02235 -0.00087 0.11613 33 A7 -0.01705 0.01331 0.00017 0.12238 34 A8 0.00413 -0.00512 -0.00057 0.13936 35 A9 0.02447 -0.01642 -0.00025 0.15344 36 A10 -0.01955 0.01834 0.00003 0.15645 37 A11 0.02496 -0.01976 0.00011 0.17785 38 A12 0.00498 -0.00789 0.00007 0.19101 39 A13 0.06696 -0.03711 0.00024 0.21479 40 A14 -0.04058 0.02344 -0.00023 0.23252 41 A15 -0.01505 0.00752 -0.00005 0.24511 42 A16 0.04684 -0.05091 -0.00011 0.26063 43 A17 0.04207 -0.05468 -0.00050 0.26494 44 A18 -0.00496 0.02388 0.00114 0.28700 45 A19 0.03770 -0.06650 0.00041 0.30571 46 A20 0.02733 -0.01746 -0.00056 0.33682 47 A21 0.10891 -0.07211 -0.00014 0.35410 48 A22 -0.00364 0.02345 0.00013 0.35617 49 A23 -0.02133 0.01174 -0.00003 0.35728 50 A24 -0.05440 0.03341 -0.00005 0.36420 51 A25 0.00231 -0.03613 0.00011 0.36423 52 A26 -0.00454 0.00081 0.00007 0.36869 53 A27 0.00214 0.03506 -0.00006 0.36968 54 A28 0.01808 0.02252 0.00005 0.36968 55 A29 0.00789 -0.02921 0.00019 0.37005 56 A30 -0.01064 0.02298 0.00059 0.38133 57 A31 0.06254 -0.09826 0.00049 0.40160 58 A32 0.00261 0.00604 -0.00012 0.42038 59 A33 -0.06234 0.06142 -0.00033 0.43836 60 A34 -0.00164 0.01753 0.00046 0.44460 61 A35 -0.01390 -0.01124 0.00027 0.45341 62 A36 0.06405 -0.08694 -0.00019 1.11245 63 A37 0.12436 -0.03869 -0.00012 1.11392 64 A38 -0.02231 0.01538 0.000001000.00000 65 A39 -0.05110 0.02842 0.000001000.00000 66 A40 -0.01408 0.02160 0.000001000.00000 67 A41 -0.02375 0.01774 0.000001000.00000 68 A42 -0.03265 -0.00092 0.000001000.00000 69 A43 0.02393 -0.00769 0.000001000.00000 70 A44 0.04654 0.04758 0.000001000.00000 71 A45 -0.00491 -0.04395 0.000001000.00000 72 A46 -0.00893 -0.02053 0.000001000.00000 73 A47 -0.00922 0.01077 0.000001000.00000 74 A48 -0.00898 0.01923 0.000001000.00000 75 A49 0.00907 -0.01126 0.000001000.00000 76 A50 0.00704 0.01342 0.000001000.00000 77 A51 -0.00073 -0.02375 0.000001000.00000 78 A52 0.00397 -0.01277 0.000001000.00000 79 A53 -0.07430 -0.04706 0.000001000.00000 80 D1 0.03074 -0.07403 0.000001000.00000 81 D2 0.08637 -0.11352 0.000001000.00000 82 D3 0.13677 -0.10240 0.000001000.00000 83 D4 0.19240 -0.14190 0.000001000.00000 84 D5 -0.04197 0.03505 0.000001000.00000 85 D6 0.01366 -0.00444 0.000001000.00000 86 D7 -0.00771 0.06236 0.000001000.00000 87 D8 -0.00978 0.04129 0.000001000.00000 88 D9 -0.00171 0.05114 0.000001000.00000 89 D10 0.00948 0.05954 0.000001000.00000 90 D11 0.00741 0.03847 0.000001000.00000 91 D12 0.01548 0.04832 0.000001000.00000 92 D13 -0.00502 0.05313 0.000001000.00000 93 D14 -0.00709 0.03205 0.000001000.00000 94 D15 0.00098 0.04191 0.000001000.00000 95 D16 -0.16031 0.06439 0.000001000.00000 96 D17 -0.17745 -0.01329 0.000001000.00000 97 D18 -0.16424 0.01596 0.000001000.00000 98 D19 -0.06096 0.00055 0.000001000.00000 99 D20 -0.07811 -0.07714 0.000001000.00000 100 D21 -0.06489 -0.04788 0.000001000.00000 101 D22 0.01229 -0.06592 0.000001000.00000 102 D23 -0.00486 -0.14361 0.000001000.00000 103 D24 0.00836 -0.11435 0.000001000.00000 104 D25 0.01965 0.02060 0.000001000.00000 105 D26 0.06633 -0.02173 0.000001000.00000 106 D27 -0.03262 0.05817 0.000001000.00000 107 D28 0.01405 0.01585 0.000001000.00000 108 D29 -0.05397 0.01448 0.000001000.00000 109 D30 -0.14241 0.09254 0.000001000.00000 110 D31 0.03282 -0.07041 0.000001000.00000 111 D32 -0.10383 0.05877 0.000001000.00000 112 D33 -0.19227 0.13683 0.000001000.00000 113 D34 -0.01704 -0.02612 0.000001000.00000 114 D35 -0.00702 0.04926 0.000001000.00000 115 D36 0.00826 0.04707 0.000001000.00000 116 D37 -0.00102 0.05057 0.000001000.00000 117 D38 -0.02830 0.05828 0.000001000.00000 118 D39 -0.01302 0.05609 0.000001000.00000 119 D40 -0.02230 0.05959 0.000001000.00000 120 D41 -0.01220 0.05787 0.000001000.00000 121 D42 0.00308 0.05568 0.000001000.00000 122 D43 -0.00619 0.05918 0.000001000.00000 123 D44 0.10240 -0.11865 0.000001000.00000 124 D45 0.09739 -0.07680 0.000001000.00000 125 D46 0.10274 -0.08865 0.000001000.00000 126 D47 0.00397 -0.04908 0.000001000.00000 127 D48 -0.00105 -0.00722 0.000001000.00000 128 D49 0.00431 -0.01908 0.000001000.00000 129 D50 -0.06772 0.03427 0.000001000.00000 130 D51 -0.07273 0.07612 0.000001000.00000 131 D52 -0.06738 0.06427 0.000001000.00000 132 D53 0.05483 -0.02564 0.000001000.00000 133 D54 0.06009 -0.00993 0.000001000.00000 134 D55 0.01178 0.01353 0.000001000.00000 135 D56 0.01704 0.02924 0.000001000.00000 136 D57 0.20066 -0.14685 0.000001000.00000 137 D58 0.20592 -0.13114 0.000001000.00000 138 D59 0.00347 -0.06034 0.000001000.00000 139 D60 -0.05390 0.03612 0.000001000.00000 140 D61 0.13273 -0.10711 0.000001000.00000 141 D62 0.05507 -0.13284 0.000001000.00000 142 D63 -0.00230 -0.03638 0.000001000.00000 143 D64 0.18433 -0.17961 0.000001000.00000 144 D65 -0.13900 0.03471 0.000001000.00000 145 D66 -0.19637 0.13117 0.000001000.00000 146 D67 -0.00974 -0.01206 0.000001000.00000 147 D68 -0.01555 0.01806 0.000001000.00000 148 D69 -0.02030 0.00376 0.000001000.00000 149 D70 0.01373 -0.04054 0.000001000.00000 150 D71 0.02086 -0.03118 0.000001000.00000 151 D72 0.06066 -0.07670 0.000001000.00000 152 D73 -0.01275 0.08934 0.000001000.00000 153 D74 -0.00833 0.04697 0.000001000.00000 154 D75 -0.19155 0.18073 0.000001000.00000 155 D76 -0.02091 0.07910 0.000001000.00000 156 D77 -0.01648 0.03673 0.000001000.00000 157 D78 -0.19970 0.17048 0.000001000.00000 158 D79 0.03947 -0.04050 0.000001000.00000 159 D80 -0.14375 0.09326 0.000001000.00000 160 D81 -0.07798 -0.03028 0.000001000.00000 161 D82 -0.09353 0.00983 0.000001000.00000 162 D83 -0.09526 0.00153 0.000001000.00000 163 D84 0.04137 0.04046 0.000001000.00000 164 D85 0.05503 -0.00449 0.000001000.00000 165 D86 0.04663 0.01780 0.000001000.00000 166 D87 0.01615 0.09204 0.000001000.00000 167 D88 0.02981 0.04709 0.000001000.00000 168 D89 0.02141 0.06937 0.000001000.00000 169 D90 0.02886 0.06745 0.000001000.00000 170 D91 0.04252 0.02250 0.000001000.00000 171 D92 0.03412 0.04478 0.000001000.00000 172 D93 0.02209 0.05231 0.000001000.00000 173 D94 0.04275 -0.00863 0.000001000.00000 174 D95 0.02881 0.03085 0.000001000.00000 RFO step: Lambda0=9.483150096D-07 Lambda=-2.06236630D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01745825 RMS(Int)= 0.00014759 Iteration 2 RMS(Cart)= 0.00018565 RMS(Int)= 0.00004886 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59042 -0.00009 0.00000 -0.00208 -0.00204 2.58838 R2 4.21869 0.00095 0.00000 0.03538 0.03532 4.25401 R3 2.87224 -0.00038 0.00000 -0.00189 -0.00191 2.87033 R4 2.02936 0.00003 0.00000 0.00012 0.00012 2.02948 R5 2.64025 0.00075 0.00000 0.00349 0.00356 2.64381 R6 2.02806 -0.00003 0.00000 -0.00009 -0.00009 2.02797 R7 2.58645 0.00053 0.00000 -0.00010 -0.00007 2.58638 R8 2.02784 0.00004 0.00000 0.00017 0.00017 2.02800 R9 4.33395 -0.00034 0.00000 -0.00705 -0.00705 4.32690 R10 2.87044 -0.00064 0.00000 -0.00263 -0.00262 2.86783 R11 2.02934 0.00011 0.00000 0.00041 0.00041 2.02975 R12 2.79169 0.00059 0.00000 0.00407 0.00405 2.79574 R13 2.59490 -0.00011 0.00000 -0.00260 -0.00261 2.59229 R14 2.00844 0.00013 0.00000 0.00045 0.00045 2.00890 R15 2.64318 -0.00034 0.00000 -0.00251 -0.00253 2.64066 R16 2.25086 0.00003 0.00000 -0.00015 -0.00015 2.25071 R17 2.63352 0.00010 0.00000 0.00011 0.00012 2.63364 R18 2.80510 -0.00013 0.00000 -0.00065 -0.00067 2.80443 R19 2.25113 -0.00023 0.00000 -0.00065 -0.00065 2.25048 R20 4.68134 -0.00027 0.00000 0.00078 0.00082 4.68215 R21 2.00968 0.00010 0.00000 -0.00007 -0.00007 2.00960 R22 2.94242 0.00090 0.00000 0.00529 0.00524 2.94766 R23 2.04062 -0.00016 0.00000 -0.00099 -0.00094 2.03968 R24 2.05003 -0.00002 0.00000 -0.00005 -0.00005 2.04998 R25 2.03742 0.00013 0.00000 0.00148 0.00148 2.03890 R26 2.05035 -0.00015 0.00000 -0.00071 -0.00071 2.04964 A1 1.65366 0.00002 0.00000 -0.00741 -0.00738 1.64628 A2 2.07505 0.00007 0.00000 0.00498 0.00493 2.07998 A3 2.09464 0.00002 0.00000 0.00072 0.00072 2.09536 A4 1.74370 -0.00034 0.00000 -0.00667 -0.00674 1.73696 A5 1.70608 0.00024 0.00000 0.00212 0.00218 1.70825 A6 2.02705 -0.00005 0.00000 -0.00043 -0.00046 2.02660 A7 2.07444 0.00000 0.00000 0.00238 0.00234 2.07678 A8 2.09780 0.00001 0.00000 -0.00199 -0.00198 2.09582 A9 2.08380 -0.00003 0.00000 -0.00120 -0.00118 2.08262 A10 2.07806 0.00002 0.00000 0.00055 0.00051 2.07856 A11 2.08351 0.00002 0.00000 -0.00035 -0.00034 2.08317 A12 2.09373 -0.00003 0.00000 0.00006 0.00009 2.09382 A13 1.62746 0.00017 0.00000 0.00523 0.00521 1.63267 A14 2.09927 -0.00027 0.00000 -0.00377 -0.00378 2.09550 A15 2.09468 0.00013 0.00000 0.00101 0.00103 2.09571 A16 1.70813 -0.00013 0.00000 -0.00092 -0.00097 1.70716 A17 1.71962 -0.00004 0.00000 -0.00027 -0.00022 1.71941 A18 2.02286 0.00014 0.00000 0.00112 0.00111 2.02397 A19 1.66675 0.00013 0.00000 0.01229 0.01227 1.67902 A20 1.85707 0.00018 0.00000 0.00830 0.00818 1.86526 A21 1.58228 -0.00011 0.00000 -0.00674 -0.00664 1.57564 A22 1.88961 -0.00007 0.00000 -0.00125 -0.00129 1.88832 A23 2.09466 0.00004 0.00000 -0.00348 -0.00348 2.09118 A24 2.21264 -0.00005 0.00000 -0.00076 -0.00080 2.21184 A25 1.85973 0.00007 0.00000 0.00217 0.00214 1.86187 A26 2.29216 0.00008 0.00000 -0.00085 -0.00084 2.29132 A27 2.13113 -0.00015 0.00000 -0.00134 -0.00133 2.12981 A28 1.92308 -0.00017 0.00000 -0.00195 -0.00193 1.92115 A29 1.86165 0.00030 0.00000 0.00254 0.00247 1.86411 A30 2.13680 -0.00034 0.00000 -0.00274 -0.00270 2.13410 A31 1.50985 0.00024 0.00000 -0.01791 -0.01782 1.49203 A32 2.28454 0.00004 0.00000 0.00029 0.00032 2.28486 A33 1.67235 -0.00012 0.00000 -0.00850 -0.00864 1.66370 A34 1.51346 -0.00002 0.00000 0.02540 0.02543 1.53889 A35 1.88979 0.00005 0.00000 -0.00673 -0.00684 1.88295 A36 1.68925 0.00007 0.00000 0.00084 0.00080 1.69005 A37 1.57696 -0.00009 0.00000 -0.00083 -0.00073 1.57623 A38 1.88137 -0.00012 0.00000 0.00001 0.00006 1.88143 A39 2.20815 0.00003 0.00000 0.00180 0.00174 2.20988 A40 2.08489 0.00008 0.00000 0.00167 0.00168 2.08656 A41 1.96586 -0.00009 0.00000 -0.00064 -0.00074 1.96512 A42 1.95005 -0.00001 0.00000 -0.00248 -0.00248 1.94757 A43 1.84598 -0.00026 0.00000 0.00093 0.00094 1.84692 A44 1.94651 0.00003 0.00000 0.00013 0.00017 1.94668 A45 1.89161 0.00032 0.00000 0.00599 0.00605 1.89765 A46 1.85661 0.00001 0.00000 -0.00374 -0.00374 1.85287 A47 1.96171 0.00029 0.00000 0.00395 0.00385 1.96556 A48 1.94765 -0.00038 0.00000 -0.00444 -0.00444 1.94321 A49 1.85730 -0.00030 0.00000 -0.00836 -0.00831 1.84899 A50 1.94572 0.00013 0.00000 0.00245 0.00248 1.94819 A51 1.89410 0.00009 0.00000 0.00277 0.00283 1.89692 A52 1.85087 0.00015 0.00000 0.00329 0.00324 1.85410 A53 1.79874 0.00023 0.00000 0.02037 0.02025 1.81899 D1 -1.19407 0.00040 0.00000 0.00274 0.00279 -1.19128 D2 1.69784 0.00031 0.00000 -0.00107 -0.00102 1.69682 D3 0.62219 0.00003 0.00000 -0.00828 -0.00834 0.61385 D4 -2.76909 -0.00005 0.00000 -0.01209 -0.01215 -2.78124 D5 -2.97058 0.00010 0.00000 0.00460 0.00458 -2.96601 D6 -0.07868 0.00002 0.00000 0.00079 0.00077 -0.07791 D7 0.97419 0.00009 0.00000 0.02025 0.02020 0.99438 D8 2.91692 0.00000 0.00000 0.01886 0.01883 2.93575 D9 -1.27653 0.00008 0.00000 0.02050 0.02048 -1.25605 D10 -1.12791 0.00008 0.00000 0.01828 0.01821 -1.10970 D11 0.81482 0.00000 0.00000 0.01690 0.01685 0.83167 D12 2.90455 0.00008 0.00000 0.01853 0.01849 2.92305 D13 3.08934 0.00016 0.00000 0.01982 0.01978 3.10912 D14 -1.25112 0.00007 0.00000 0.01843 0.01841 -1.23270 D15 0.83862 0.00015 0.00000 0.02007 0.02006 0.85868 D16 -0.64128 0.00010 0.00000 0.02539 0.02538 -0.61590 D17 -2.84830 0.00014 0.00000 0.02774 0.02776 -2.82053 D18 1.42193 0.00028 0.00000 0.03289 0.03290 1.45483 D19 1.12307 -0.00006 0.00000 0.01412 0.01404 1.13711 D20 -1.08395 -0.00002 0.00000 0.01647 0.01642 -1.06753 D21 -3.09692 0.00012 0.00000 0.02161 0.02156 -3.07535 D22 2.93440 0.00002 0.00000 0.01278 0.01273 2.94713 D23 0.72738 0.00006 0.00000 0.01513 0.01511 0.74249 D24 -1.28558 0.00019 0.00000 0.02028 0.02025 -1.26533 D25 0.01294 -0.00006 0.00000 -0.00367 -0.00368 0.00926 D26 2.90301 -0.00001 0.00000 -0.00249 -0.00250 2.90051 D27 -2.88100 0.00002 0.00000 0.00023 0.00022 -2.88078 D28 0.00907 0.00007 0.00000 0.00142 0.00140 0.01047 D29 1.16630 0.00000 0.00000 0.00283 0.00277 1.16907 D30 -0.59760 0.00010 0.00000 0.00139 0.00142 -0.59618 D31 2.94284 0.00008 0.00000 0.00584 0.00585 2.94869 D32 -1.72227 -0.00006 0.00000 0.00170 0.00164 -1.72063 D33 2.79701 0.00004 0.00000 0.00026 0.00029 2.79730 D34 0.05427 0.00002 0.00000 0.00472 0.00472 0.05899 D35 -2.98369 0.00023 0.00000 0.01698 0.01699 -2.96670 D36 -1.04828 0.00025 0.00000 0.02176 0.02186 -1.02642 D37 1.20085 0.00019 0.00000 0.02043 0.02047 1.22131 D38 -0.86876 -0.00003 0.00000 0.01402 0.01401 -0.85476 D39 1.06664 -0.00001 0.00000 0.01880 0.01888 1.08552 D40 -2.96741 -0.00007 0.00000 0.01747 0.01749 -2.94993 D41 1.18751 0.00007 0.00000 0.01490 0.01487 1.20238 D42 3.12291 0.00009 0.00000 0.01968 0.01974 -3.14053 D43 -0.91114 0.00003 0.00000 0.01835 0.01835 -0.89279 D44 0.50652 0.00007 0.00000 0.01558 0.01559 0.52211 D45 2.70723 0.00018 0.00000 0.01844 0.01839 2.72562 D46 -1.56452 -0.00001 0.00000 0.01526 0.01525 -1.54928 D47 -1.21171 0.00001 0.00000 0.01083 0.01090 -1.20082 D48 0.98900 0.00012 0.00000 0.01369 0.01370 1.00270 D49 3.00043 -0.00007 0.00000 0.01051 0.01055 3.01099 D50 -3.01820 0.00009 0.00000 0.01134 0.01138 -3.00683 D51 -0.81749 0.00020 0.00000 0.01419 0.01418 -0.80331 D52 1.19394 0.00001 0.00000 0.01101 0.01104 1.20498 D53 1.82519 0.00025 0.00000 0.02374 0.02362 1.84881 D54 -1.29696 0.00014 0.00000 0.02538 0.02532 -1.27164 D55 -0.08245 0.00001 0.00000 0.01037 0.01035 -0.07210 D56 3.07858 -0.00009 0.00000 0.01202 0.01206 3.09064 D57 -2.81822 0.00020 0.00000 0.02263 0.02257 -2.79565 D58 0.34281 0.00010 0.00000 0.02427 0.02428 0.36709 D59 0.04280 -0.00008 0.00000 -0.02376 -0.02376 0.01905 D60 -1.76697 -0.00014 0.00000 -0.02194 -0.02188 -1.78885 D61 1.86900 -0.00014 0.00000 -0.02964 -0.02965 1.83935 D62 1.81734 0.00011 0.00000 -0.00720 -0.00723 1.81010 D63 0.00756 0.00006 0.00000 -0.00539 -0.00536 0.00220 D64 -2.63966 0.00005 0.00000 -0.01309 -0.01312 -2.65278 D65 -1.76517 -0.00006 0.00000 -0.02135 -0.02135 -1.78652 D66 2.70824 -0.00011 0.00000 -0.01953 -0.01947 2.68877 D67 0.06103 -0.00012 0.00000 -0.02724 -0.02724 0.03378 D68 0.12934 -0.00012 0.00000 -0.01176 -0.01173 0.11761 D69 -3.02948 -0.00002 0.00000 -0.01322 -0.01324 -3.04272 D70 -0.12488 0.00013 0.00000 0.00849 0.00848 -0.11639 D71 3.03584 0.00003 0.00000 0.00369 0.00373 3.03957 D72 -1.78354 0.00020 0.00000 0.02275 0.02291 -1.76063 D73 -1.87938 -0.00018 0.00000 0.00534 0.00546 -1.87393 D74 0.07031 -0.00012 0.00000 -0.00160 -0.00161 0.06870 D75 2.75860 -0.00013 0.00000 0.00555 0.00557 2.76417 D76 1.24085 -0.00007 0.00000 0.01066 0.01074 1.25159 D77 -3.09265 -0.00001 0.00000 0.00372 0.00367 -3.08898 D78 -0.40436 -0.00002 0.00000 0.01087 0.01086 -0.39350 D79 1.60769 0.00012 0.00000 -0.02266 -0.02263 1.58506 D80 -1.98721 0.00011 0.00000 -0.01551 -0.01545 -2.00266 D81 1.70930 0.00022 0.00000 0.02901 0.02919 1.73849 D82 -0.14797 -0.00011 0.00000 0.02775 0.02777 -0.12020 D83 -2.43069 -0.00014 0.00000 0.02539 0.02537 -2.40532 D84 0.08873 -0.00022 0.00000 -0.02706 -0.02709 0.06165 D85 -2.11302 -0.00005 0.00000 -0.02618 -0.02616 -2.13918 D86 2.13803 -0.00037 0.00000 -0.03326 -0.03326 2.10477 D87 2.29765 -0.00028 0.00000 -0.03080 -0.03088 2.26677 D88 0.09589 -0.00011 0.00000 -0.02992 -0.02995 0.06594 D89 -1.93624 -0.00043 0.00000 -0.03700 -0.03705 -1.97329 D90 -1.94748 -0.00005 0.00000 -0.03162 -0.03165 -1.97913 D91 2.13395 0.00012 0.00000 -0.03075 -0.03073 2.10323 D92 0.10182 -0.00020 0.00000 -0.03782 -0.03782 0.06400 D93 0.81032 0.00036 0.00000 -0.01442 -0.01445 0.79587 D94 -1.40721 0.00047 0.00000 -0.01170 -0.01162 -1.41884 D95 2.81676 0.00006 0.00000 -0.01673 -0.01673 2.80002 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.068818 0.001800 NO RMS Displacement 0.017460 0.001200 NO Predicted change in Energy=-1.068410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429031 0.763349 -0.547223 2 6 0 0.038972 0.106580 0.589708 3 6 0 -0.078818 -1.287202 0.561055 4 6 0 0.209309 -1.955714 -0.597945 5 6 0 2.436490 -1.430984 -0.514125 6 6 0 2.764960 -1.910541 -1.874599 7 8 0 2.947074 -0.774233 -2.667252 8 6 0 2.908263 0.372281 -1.875862 9 6 0 2.523086 -0.061946 -0.510046 10 6 0 -0.024187 0.237787 -1.898322 11 6 0 -0.102161 -1.319539 -1.940086 12 1 0 0.681214 1.806466 -0.506126 13 1 0 0.053255 0.613514 1.535477 14 1 0 -0.162828 -1.827200 1.484658 15 1 0 0.297866 -3.026148 -0.594143 16 1 0 2.562971 -2.078489 0.319445 17 8 0 2.858803 -3.011853 -2.318270 18 8 0 3.141097 1.455159 -2.313365 19 1 0 2.758165 0.556275 0.322684 20 1 0 0.585475 0.625624 -2.700131 21 1 0 -1.019362 0.640640 -2.053680 22 1 0 0.519337 -1.727924 -2.721798 23 1 0 -1.119518 -1.610255 -2.178585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369709 0.000000 3 C 2.385571 1.399044 0.000000 4 C 2.728397 2.385915 1.368651 0.000000 5 C 2.974236 3.054610 2.739244 2.289695 0.000000 6 C 3.790538 4.191968 3.795791 2.857138 1.479444 7 O 3.633074 4.454288 4.454337 3.629502 2.308240 8 C 2.839861 3.792422 4.197035 3.786421 2.308389 9 C 2.251125 2.721890 3.068943 2.991262 1.371780 10 C 1.518911 2.492288 2.894324 2.560654 3.279593 11 C 2.561377 2.907506 2.501459 1.517589 2.913852 12 H 1.073954 2.122013 3.359658 3.792772 3.682680 13 H 2.121626 1.073157 2.140015 3.343168 3.749753 14 H 3.345112 2.140365 1.073172 2.119489 3.302813 15 H 3.792057 3.358945 2.121393 1.074098 2.669207 16 H 3.657985 3.349349 2.768313 2.529111 1.063062 17 O 4.826236 5.111987 4.460331 3.330881 2.435659 18 O 3.309557 4.457542 5.113774 4.813741 3.473263 19 H 2.494891 2.769032 3.391710 3.695174 2.180120 20 H 2.162975 3.375073 3.838688 3.350223 3.526260 21 H 2.093398 2.897032 3.382017 3.220225 4.313324 22 H 3.308078 3.816049 3.365880 2.158416 2.938957 23 H 3.270067 3.457321 2.948397 2.093692 3.930363 6 7 8 9 10 6 C 0.000000 7 O 1.397376 0.000000 8 C 2.287316 1.393664 0.000000 9 C 2.310370 2.310986 1.484038 0.000000 10 C 3.520685 3.231692 2.935619 2.916462 0.000000 11 C 2.928132 3.181817 3.453843 3.243220 1.559836 12 H 4.475584 4.057659 2.982082 2.623637 2.212815 13 H 5.035158 5.288002 4.454941 3.277267 3.455162 14 H 4.456847 5.293258 5.055928 3.782737 3.965847 15 H 2.995113 4.048111 4.472840 3.707448 3.529571 16 H 2.209713 3.281611 3.308304 2.180847 4.120317 17 O 1.191025 2.266389 3.413288 3.476253 4.364419 18 O 3.414957 2.265628 1.190901 2.436289 3.416619 19 H 3.303525 3.278057 2.211332 1.063437 3.574323 20 H 3.444385 2.745511 2.477690 3.003925 1.079354 21 H 4.567459 4.255696 3.940796 3.927515 1.084803 22 H 2.407056 2.608910 3.291419 3.417945 2.199444 23 H 3.907908 4.180298 4.499456 4.295328 2.166461 11 12 13 14 15 11 C 0.000000 12 H 3.527297 0.000000 13 H 3.979999 2.446550 0.000000 14 H 3.462697 4.228374 2.450787 0.000000 15 H 2.210000 4.848593 4.224010 2.443589 0.000000 16 H 3.575530 4.394935 3.876118 2.975037 2.619809 17 O 3.431364 5.589451 5.988803 4.999592 3.087267 18 O 4.284508 3.072549 5.005669 6.009557 5.578692 19 H 4.101252 2.561958 2.964908 3.945039 4.441554 20 H 2.198675 2.493434 4.268933 4.908030 4.225322 21 H 2.167132 2.577990 3.746104 4.398149 4.160609 22 H 1.078941 4.174604 4.880980 4.262567 2.502269 23 H 1.084625 4.208768 4.484953 3.792317 2.554249 16 17 18 19 20 16 H 0.000000 17 O 2.813579 0.000000 18 O 4.444389 4.475926 0.000000 19 H 2.641987 4.440305 2.811296 0.000000 20 H 4.510051 4.306400 2.714575 3.723278 0.000000 21 H 5.085125 5.333936 4.247387 4.463623 1.730210 22 H 3.680828 2.698965 4.143967 4.415744 2.354577 23 H 4.474385 4.220311 5.250502 5.097707 2.859749 21 22 23 21 H 0.000000 22 H 2.902425 0.000000 23 H 2.256581 1.730541 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390418 1.350661 0.073362 2 6 0 2.300099 0.659909 -0.682577 3 6 0 2.291649 -0.738563 -0.643487 4 6 0 1.368427 -1.376840 0.139756 5 6 0 -0.401869 -0.689624 -1.139498 6 6 0 -1.457669 -1.135248 -0.203838 7 8 0 -1.973194 0.016254 0.396940 8 6 0 -1.429226 1.151888 -0.200333 9 6 0 -0.382683 0.682020 -1.141790 10 6 0 0.986355 0.801385 1.430610 11 6 0 0.926957 -0.757161 1.452835 12 1 0 1.271301 2.409278 -0.062722 13 1 0 2.843723 1.160691 -1.460623 14 1 0 2.836727 -1.288957 -1.386221 15 1 0 1.227440 -2.437817 0.049551 16 1 0 -0.088425 -1.331135 -1.927101 17 8 0 -1.852301 -2.223878 0.074893 18 8 0 -1.794131 2.251670 0.074566 19 1 0 -0.077763 1.310780 -1.943402 20 1 0 0.061902 1.238098 1.776546 21 1 0 1.753611 1.130607 2.123236 22 1 0 -0.047923 -1.113732 1.747078 23 1 0 1.621674 -1.120729 2.202234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2015938 0.8961494 0.6842526 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4027677180 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.007139 -0.000726 -0.008011 Ang= -1.23 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603494198 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002256087 0.000433249 0.000976736 2 6 0.000773648 0.000879974 -0.000652270 3 6 0.000416177 -0.000961640 -0.000634239 4 6 -0.000527696 0.000486762 0.000994157 5 6 0.001014149 0.000427672 0.000428137 6 6 -0.000550112 0.000003110 -0.000941981 7 8 -0.000191953 -0.000289708 0.000831825 8 6 -0.000476357 0.000493810 -0.000055761 9 6 0.001821078 -0.001555041 -0.000670143 10 6 0.000559306 -0.000573903 -0.000282322 11 6 0.000178938 0.000129569 -0.000213208 12 1 0.000036783 -0.000006482 -0.000072225 13 1 -0.000268498 -0.000003892 0.000055687 14 1 -0.000003352 0.000088719 0.000031451 15 1 0.000220338 0.000111371 0.000028030 16 1 -0.000241175 -0.000027857 0.000032246 17 8 0.000096028 -0.000336990 0.000318829 18 8 -0.000159883 0.000561185 -0.000122384 19 1 -0.000467993 0.000011987 0.000045860 20 1 0.000929948 -0.000013824 0.000326287 21 1 -0.000179603 -0.000420621 0.000020752 22 1 -0.000478122 0.000113645 -0.000131206 23 1 -0.000245562 0.000448906 -0.000314258 ------------------------------------------------------------------- Cartesian Forces: Max 0.002256087 RMS 0.000598535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161776 RMS 0.000229064 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 19 20 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 --- -0.02941 0.00076 0.00528 0.01117 0.01868 Eigenvalues --- 0.02041 0.02272 0.02297 0.02409 0.02975 Eigenvalues --- 0.03197 0.03568 0.03699 0.03901 0.04249 Eigenvalues --- 0.04486 0.04895 0.05071 0.05242 0.05890 Eigenvalues --- 0.06470 0.07124 0.07175 0.07471 0.07891 Eigenvalues --- 0.08525 0.08775 0.09281 0.09902 0.10410 Eigenvalues --- 0.11178 0.11588 0.12313 0.13958 0.15343 Eigenvalues --- 0.15642 0.17786 0.19085 0.21600 0.23287 Eigenvalues --- 0.24527 0.26080 0.26660 0.28793 0.30574 Eigenvalues --- 0.33744 0.35411 0.35618 0.35728 0.36420 Eigenvalues --- 0.36424 0.36869 0.36968 0.36968 0.37009 Eigenvalues --- 0.38158 0.40180 0.42044 0.43810 0.44454 Eigenvalues --- 0.45481 1.11244 1.113961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.50697 0.41026 0.22787 -0.19503 -0.18176 D75 D78 D80 D3 D33 1 0.16757 0.15245 0.15178 -0.14330 0.13629 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07504 -0.07092 0.00128 -0.02941 2 R2 -0.29634 0.50697 0.00012 0.00076 3 R3 0.01617 -0.01608 -0.00060 0.00528 4 R4 0.00283 0.00068 -0.00007 0.01117 5 R5 -0.04803 0.07627 -0.00015 0.01868 6 R6 -0.00085 0.00070 -0.00008 0.02041 7 R7 0.07417 -0.07376 -0.00002 0.02272 8 R8 -0.00085 0.00107 -0.00028 0.02297 9 R9 -0.34613 0.41026 0.00000 0.02409 10 R10 0.02212 -0.01079 -0.00004 0.02975 11 R11 0.00276 -0.00149 -0.00008 0.03197 12 R12 0.00597 -0.00559 0.00003 0.03568 13 R13 0.07950 -0.05512 0.00025 0.03699 14 R14 0.00809 -0.00497 0.00026 0.03901 15 R15 -0.01303 -0.00138 -0.00019 0.04249 16 R16 -0.00013 0.00343 -0.00018 0.04486 17 R17 -0.00054 0.00945 -0.00014 0.04895 18 R18 0.01108 -0.02121 0.00045 0.05071 19 R19 -0.00005 0.00340 -0.00007 0.05242 20 R20 0.21410 0.22787 0.00033 0.05890 21 R21 0.00797 -0.00694 0.00029 0.06470 22 R22 0.00918 0.01100 -0.00001 0.07124 23 R23 0.01163 0.00377 -0.00036 0.07175 24 R24 -0.00140 0.00156 -0.00009 0.07471 25 R25 0.00143 0.00040 -0.00024 0.07891 26 R26 -0.00200 0.00093 -0.00079 0.08525 27 A1 0.06024 -0.07042 0.00028 0.08775 28 A2 -0.04398 0.03451 0.00073 0.09281 29 A3 -0.01476 0.01195 -0.00027 0.09902 30 A4 0.07066 -0.03715 -0.00008 0.10410 31 A5 0.03218 -0.05633 -0.00009 0.11178 32 A6 -0.01073 0.02336 0.00019 0.11588 33 A7 -0.01728 0.01891 0.00046 0.12313 34 A8 0.00450 -0.00772 0.00009 0.13958 35 A9 0.02442 -0.01921 0.00003 0.15343 36 A10 -0.01923 0.01578 0.00019 0.15642 37 A11 0.02460 -0.02030 0.00028 0.17786 38 A12 0.00468 -0.00734 -0.00053 0.19085 39 A13 0.06555 -0.03150 -0.00069 0.21600 40 A14 -0.03946 0.01783 -0.00017 0.23287 41 A15 -0.01570 0.00750 -0.00011 0.24527 42 A16 0.04659 -0.03234 0.00045 0.26080 43 A17 0.04161 -0.06449 0.00107 0.26660 44 A18 -0.00528 0.02452 -0.00055 0.28793 45 A19 0.03525 -0.06158 0.00016 0.30574 46 A20 0.02590 -0.00186 0.00028 0.33744 47 A21 0.10918 -0.05604 0.00016 0.35411 48 A22 -0.00428 0.02345 -0.00024 0.35618 49 A23 -0.02159 -0.00134 0.00004 0.35728 50 A24 -0.05441 0.03089 0.00006 0.36420 51 A25 0.00238 -0.03137 -0.00008 0.36424 52 A26 -0.00455 -0.00393 0.00004 0.36869 53 A27 0.00209 0.03491 0.00007 0.36968 54 A28 0.01808 0.01875 -0.00002 0.36968 55 A29 0.00712 -0.02216 -0.00013 0.37009 56 A30 -0.01019 0.01302 -0.00022 0.38158 57 A31 0.06492 -0.02448 -0.00072 0.40180 58 A32 0.00295 0.00893 0.00034 0.42044 59 A33 -0.05792 0.03886 -0.00074 0.43810 60 A34 -0.00759 -0.02580 0.00029 0.44454 61 A35 -0.01282 -0.03050 0.00044 0.45481 62 A36 0.06294 -0.05452 0.00027 1.11244 63 A37 0.12378 -0.07600 0.00049 1.11396 64 A38 -0.02144 0.01351 0.000001000.00000 65 A39 -0.05032 0.03278 0.000001000.00000 66 A40 -0.01425 0.03351 0.000001000.00000 67 A41 -0.02277 0.01558 0.000001000.00000 68 A42 -0.03228 -0.01804 0.000001000.00000 69 A43 0.02328 0.01052 0.000001000.00000 70 A44 0.04635 0.06150 0.000001000.00000 71 A45 -0.00611 -0.04527 0.000001000.00000 72 A46 -0.00844 -0.03185 0.000001000.00000 73 A47 -0.00967 0.01663 0.000001000.00000 74 A48 -0.00805 0.02782 0.000001000.00000 75 A49 0.01038 -0.02374 0.000001000.00000 76 A50 0.00651 0.00892 0.000001000.00000 77 A51 -0.00129 -0.03015 0.000001000.00000 78 A52 0.00330 -0.00459 0.000001000.00000 79 A53 -0.07869 0.00584 0.000001000.00000 80 D1 0.02924 -0.06562 0.000001000.00000 81 D2 0.08453 -0.10408 0.000001000.00000 82 D3 0.13792 -0.14330 0.000001000.00000 83 D4 0.19321 -0.18176 0.000001000.00000 84 D5 -0.04211 0.04076 0.000001000.00000 85 D6 0.01318 0.00230 0.000001000.00000 86 D7 -0.01188 0.02782 0.000001000.00000 87 D8 -0.01359 0.01327 0.000001000.00000 88 D9 -0.00579 0.03230 0.000001000.00000 89 D10 0.00584 0.01604 0.000001000.00000 90 D11 0.00413 0.00149 0.000001000.00000 91 D12 0.01194 0.02052 0.000001000.00000 92 D13 -0.00896 0.01576 0.000001000.00000 93 D14 -0.01067 0.00122 0.000001000.00000 94 D15 -0.00287 0.02024 0.000001000.00000 95 D16 -0.16478 0.12396 0.000001000.00000 96 D17 -0.18290 0.04341 0.000001000.00000 97 D18 -0.17009 0.08415 0.000001000.00000 98 D19 -0.06357 0.02823 0.000001000.00000 99 D20 -0.08169 -0.05231 0.000001000.00000 100 D21 -0.06888 -0.01158 0.000001000.00000 101 D22 0.00890 -0.05007 0.000001000.00000 102 D23 -0.00923 -0.13062 0.000001000.00000 103 D24 0.00359 -0.08988 0.000001000.00000 104 D25 0.02076 0.04077 0.000001000.00000 105 D26 0.06610 -0.01298 0.000001000.00000 106 D27 -0.03122 0.07730 0.000001000.00000 107 D28 0.01411 0.02355 0.000001000.00000 108 D29 -0.05450 0.02673 0.000001000.00000 109 D30 -0.14145 0.08034 0.000001000.00000 110 D31 0.03094 -0.06642 0.000001000.00000 111 D32 -0.10300 0.08267 0.000001000.00000 112 D33 -0.18994 0.13629 0.000001000.00000 113 D34 -0.01755 -0.01048 0.000001000.00000 114 D35 -0.01040 0.01205 0.000001000.00000 115 D36 0.00403 0.01411 0.000001000.00000 116 D37 -0.00506 0.02481 0.000001000.00000 117 D38 -0.03056 0.01904 0.000001000.00000 118 D39 -0.01613 0.02109 0.000001000.00000 119 D40 -0.02521 0.03180 0.000001000.00000 120 D41 -0.01501 0.02156 0.000001000.00000 121 D42 -0.00059 0.02361 0.000001000.00000 122 D43 -0.00967 0.03431 0.000001000.00000 123 D44 0.09811 -0.08690 0.000001000.00000 124 D45 0.09273 -0.03946 0.000001000.00000 125 D46 0.09848 -0.04445 0.000001000.00000 126 D47 0.00164 -0.03424 0.000001000.00000 127 D48 -0.00375 0.01320 0.000001000.00000 128 D49 0.00201 0.00820 0.000001000.00000 129 D50 -0.06938 0.05033 0.000001000.00000 130 D51 -0.07476 0.09777 0.000001000.00000 131 D52 -0.06901 0.09278 0.000001000.00000 132 D53 0.05062 0.00218 0.000001000.00000 133 D54 0.05511 0.02347 0.000001000.00000 134 D55 0.00996 0.02265 0.000001000.00000 135 D56 0.01445 0.04394 0.000001000.00000 136 D57 0.19480 -0.09897 0.000001000.00000 137 D58 0.19930 -0.07768 0.000001000.00000 138 D59 0.00703 -0.02284 0.000001000.00000 139 D60 -0.04991 0.04553 0.000001000.00000 140 D61 0.13709 -0.13428 0.000001000.00000 141 D62 0.05537 -0.08359 0.000001000.00000 142 D63 -0.00156 -0.01522 0.000001000.00000 143 D64 0.18543 -0.19503 0.000001000.00000 144 D65 -0.13441 0.03871 0.000001000.00000 145 D66 -0.19134 0.10708 0.000001000.00000 146 D67 -0.00435 -0.07273 0.000001000.00000 147 D68 -0.01335 -0.02090 0.000001000.00000 148 D69 -0.01743 -0.04024 0.000001000.00000 149 D70 0.01199 0.01098 0.000001000.00000 150 D71 0.01976 0.02450 0.000001000.00000 151 D72 0.05370 -0.02367 0.000001000.00000 152 D73 -0.01298 0.05330 0.000001000.00000 153 D74 -0.00764 0.00245 0.000001000.00000 154 D75 -0.19071 0.16757 0.000001000.00000 155 D76 -0.02182 0.03819 0.000001000.00000 156 D77 -0.01648 -0.01267 0.000001000.00000 157 D78 -0.19955 0.15245 0.000001000.00000 158 D79 0.04368 -0.01334 0.000001000.00000 159 D80 -0.13940 0.15178 0.000001000.00000 160 D81 -0.08576 -0.07258 0.000001000.00000 161 D82 -0.10088 -0.04637 0.000001000.00000 162 D83 -0.10089 -0.05437 0.000001000.00000 163 D84 0.04698 -0.01203 0.000001000.00000 164 D85 0.06024 -0.06980 0.000001000.00000 165 D86 0.05324 -0.05080 0.000001000.00000 166 D87 0.02286 0.02574 0.000001000.00000 167 D88 0.03612 -0.03202 0.000001000.00000 168 D89 0.02912 -0.01302 0.000001000.00000 169 D90 0.03562 -0.00531 0.000001000.00000 170 D91 0.04889 -0.06307 0.000001000.00000 171 D92 0.04188 -0.04407 0.000001000.00000 172 D93 0.02724 0.10435 0.000001000.00000 173 D94 0.04649 0.04917 0.000001000.00000 174 D95 0.03385 0.08961 0.000001000.00000 RFO step: Lambda0=5.584266325D-05 Lambda=-1.36984361D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01340233 RMS(Int)= 0.00014335 Iteration 2 RMS(Cart)= 0.00015546 RMS(Int)= 0.00005539 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58838 -0.00095 0.00000 0.00011 0.00011 2.58848 R2 4.25401 0.00116 0.00000 0.00356 0.00358 4.25759 R3 2.87033 0.00007 0.00000 0.00088 0.00084 2.87117 R4 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02944 R5 2.64381 0.00038 0.00000 -0.00328 -0.00323 2.64058 R6 2.02797 0.00004 0.00000 0.00015 0.00015 2.02812 R7 2.58638 -0.00076 0.00000 0.00132 0.00136 2.58774 R8 2.02800 -0.00002 0.00000 -0.00010 -0.00010 2.02790 R9 4.32690 0.00035 0.00000 -0.03631 -0.03637 4.29052 R10 2.86783 0.00062 0.00000 0.00426 0.00428 2.87210 R11 2.02975 -0.00009 0.00000 -0.00027 -0.00027 2.02948 R12 2.79574 0.00005 0.00000 0.00281 0.00278 2.79853 R13 2.59229 -0.00039 0.00000 0.00125 0.00124 2.59352 R14 2.00890 0.00001 0.00000 0.00053 0.00053 2.00942 R15 2.64066 -0.00011 0.00000 -0.00161 -0.00168 2.63898 R16 2.25071 0.00020 0.00000 -0.00008 -0.00008 2.25063 R17 2.63364 0.00022 0.00000 0.00053 0.00051 2.63415 R18 2.80443 -0.00021 0.00000 0.00044 0.00043 2.80485 R19 2.25048 0.00052 0.00000 0.00029 0.00029 2.25077 R20 4.68215 -0.00057 0.00000 -0.04091 -0.04089 4.64127 R21 2.00960 -0.00006 0.00000 -0.00021 -0.00021 2.00939 R22 2.94766 -0.00069 0.00000 -0.00452 -0.00450 2.94316 R23 2.03968 0.00010 0.00000 -0.00106 -0.00098 2.03871 R24 2.04998 0.00001 0.00000 -0.00013 -0.00013 2.04986 R25 2.03890 -0.00022 0.00000 -0.00010 -0.00010 2.03881 R26 2.04964 0.00018 0.00000 0.00056 0.00056 2.05020 A1 1.64628 0.00001 0.00000 0.00103 0.00106 1.64733 A2 2.07998 0.00013 0.00000 0.00466 0.00466 2.08464 A3 2.09536 -0.00005 0.00000 -0.00194 -0.00193 2.09343 A4 1.73696 -0.00032 0.00000 -0.00872 -0.00879 1.72817 A5 1.70825 0.00012 0.00000 0.00756 0.00761 1.71586 A6 2.02660 0.00000 0.00000 -0.00268 -0.00268 2.02392 A7 2.07678 -0.00008 0.00000 -0.00060 -0.00066 2.07612 A8 2.09582 0.00014 0.00000 0.00136 0.00138 2.09719 A9 2.08262 -0.00004 0.00000 0.00102 0.00104 2.08366 A10 2.07856 0.00010 0.00000 -0.00206 -0.00208 2.07648 A11 2.08317 -0.00012 0.00000 0.00106 0.00106 2.08423 A12 2.09382 0.00005 0.00000 0.00303 0.00302 2.09683 A13 1.63267 0.00007 0.00000 0.00761 0.00768 1.64035 A14 2.09550 0.00005 0.00000 -0.00259 -0.00269 2.09281 A15 2.09571 -0.00005 0.00000 -0.00160 -0.00165 2.09406 A16 1.70716 0.00003 0.00000 0.00666 0.00658 1.71374 A17 1.71941 -0.00015 0.00000 0.00229 0.00230 1.72170 A18 2.02397 0.00002 0.00000 -0.00230 -0.00230 2.02168 A19 1.67902 -0.00022 0.00000 0.01042 0.01039 1.68941 A20 1.86526 -0.00009 0.00000 0.00518 0.00512 1.87038 A21 1.57564 0.00007 0.00000 -0.00061 -0.00054 1.57510 A22 1.88832 0.00012 0.00000 -0.00340 -0.00340 1.88492 A23 2.09118 0.00000 0.00000 -0.00146 -0.00152 2.08966 A24 2.21184 -0.00003 0.00000 -0.00150 -0.00154 2.21030 A25 1.86187 -0.00037 0.00000 0.00166 0.00165 1.86352 A26 2.29132 -0.00026 0.00000 -0.00273 -0.00273 2.28859 A27 2.12981 0.00063 0.00000 0.00116 0.00116 2.13096 A28 1.92115 0.00041 0.00000 0.00108 0.00110 1.92225 A29 1.86411 -0.00046 0.00000 -0.00174 -0.00176 1.86235 A30 2.13410 0.00037 0.00000 0.00104 0.00103 2.13513 A31 1.49203 -0.00012 0.00000 -0.01646 -0.01642 1.47561 A32 2.28486 0.00009 0.00000 0.00065 0.00067 2.28553 A33 1.66370 0.00019 0.00000 -0.00825 -0.00843 1.65527 A34 1.53889 -0.00012 0.00000 0.01753 0.01761 1.55650 A35 1.88295 -0.00002 0.00000 -0.00501 -0.00503 1.87792 A36 1.69005 -0.00019 0.00000 0.00432 0.00428 1.69433 A37 1.57623 -0.00006 0.00000 0.00314 0.00318 1.57941 A38 1.88143 0.00031 0.00000 0.00282 0.00282 1.88425 A39 2.20988 -0.00009 0.00000 -0.00195 -0.00197 2.20791 A40 2.08656 -0.00010 0.00000 -0.00209 -0.00206 2.08451 A41 1.96512 0.00028 0.00000 0.00012 -0.00003 1.96509 A42 1.94757 -0.00010 0.00000 -0.00085 -0.00098 1.94658 A43 1.84692 -0.00004 0.00000 0.00301 0.00312 1.85003 A44 1.94668 -0.00003 0.00000 -0.00515 -0.00490 1.94177 A45 1.89765 -0.00035 0.00000 -0.00198 -0.00201 1.89564 A46 1.85287 0.00021 0.00000 0.00562 0.00557 1.85844 A47 1.96556 -0.00028 0.00000 -0.00138 -0.00155 1.96401 A48 1.94321 0.00016 0.00000 0.00122 0.00127 1.94448 A49 1.84899 0.00052 0.00000 0.00655 0.00661 1.85560 A50 1.94819 0.00008 0.00000 -0.00139 -0.00132 1.94687 A51 1.89692 -0.00034 0.00000 -0.00374 -0.00371 1.89322 A52 1.85410 -0.00013 0.00000 -0.00099 -0.00103 1.85308 A53 1.81899 0.00022 0.00000 0.02508 0.02505 1.84404 D1 -1.19128 0.00014 0.00000 0.01025 0.01029 -1.18099 D2 1.69682 0.00024 0.00000 0.01831 0.01837 1.71519 D3 0.61385 -0.00020 0.00000 0.00169 0.00165 0.61549 D4 -2.78124 -0.00010 0.00000 0.00975 0.00972 -2.77152 D5 -2.96601 0.00000 0.00000 0.00115 0.00112 -2.96489 D6 -0.07791 0.00010 0.00000 0.00920 0.00920 -0.06871 D7 0.99438 -0.00004 0.00000 0.00987 0.00981 1.00420 D8 2.93575 0.00021 0.00000 0.01335 0.01325 2.94900 D9 -1.25605 0.00009 0.00000 0.01200 0.01197 -1.24409 D10 -1.10970 -0.00011 0.00000 0.00644 0.00640 -1.10330 D11 0.83167 0.00014 0.00000 0.00992 0.00984 0.84150 D12 2.92305 0.00002 0.00000 0.00858 0.00855 2.93160 D13 3.10912 -0.00006 0.00000 0.00939 0.00939 3.11850 D14 -1.23270 0.00019 0.00000 0.01287 0.01283 -1.21988 D15 0.85868 0.00007 0.00000 0.01153 0.01154 0.87022 D16 -0.61590 0.00028 0.00000 0.02102 0.02107 -0.59482 D17 -2.82053 0.00017 0.00000 0.02852 0.02847 -2.79206 D18 1.45483 -0.00001 0.00000 0.02057 0.02057 1.47540 D19 1.13711 0.00013 0.00000 0.01829 0.01829 1.15540 D20 -1.06753 0.00003 0.00000 0.02579 0.02569 -1.04184 D21 -3.07535 -0.00016 0.00000 0.01784 0.01779 -3.05756 D22 2.94713 0.00010 0.00000 0.02146 0.02149 2.96862 D23 0.74249 -0.00001 0.00000 0.02896 0.02888 0.77137 D24 -1.26533 -0.00019 0.00000 0.02101 0.02099 -1.24435 D25 0.00926 -0.00005 0.00000 -0.00868 -0.00864 0.00062 D26 2.90051 0.00010 0.00000 0.00078 0.00081 2.90133 D27 -2.88078 -0.00018 0.00000 -0.01672 -0.01671 -2.89749 D28 0.01047 -0.00003 0.00000 -0.00727 -0.00725 0.00322 D29 1.16907 0.00022 0.00000 0.00578 0.00576 1.17483 D30 -0.59618 0.00013 0.00000 -0.00614 -0.00606 -0.60224 D31 2.94869 0.00008 0.00000 0.01276 0.01278 2.96147 D32 -1.72063 0.00010 0.00000 -0.00344 -0.00347 -1.72410 D33 2.79730 0.00001 0.00000 -0.01536 -0.01529 2.78201 D34 0.05899 -0.00005 0.00000 0.00354 0.00355 0.06253 D35 -2.96670 -0.00005 0.00000 0.00881 0.00877 -2.95793 D36 -1.02642 -0.00002 0.00000 0.01021 0.01023 -1.01619 D37 1.22131 -0.00005 0.00000 0.00965 0.00964 1.23096 D38 -0.85476 0.00002 0.00000 0.00870 0.00865 -0.84611 D39 1.08552 0.00005 0.00000 0.01010 0.01010 1.09562 D40 -2.94993 0.00002 0.00000 0.00954 0.00952 -2.94041 D41 1.20238 0.00001 0.00000 0.00846 0.00842 1.21080 D42 -3.14053 0.00004 0.00000 0.00986 0.00988 -3.13065 D43 -0.89279 0.00001 0.00000 0.00930 0.00929 -0.88350 D44 0.52211 -0.00002 0.00000 0.02853 0.02850 0.55060 D45 2.72562 0.00000 0.00000 0.02656 0.02653 2.75214 D46 -1.54928 0.00022 0.00000 0.02971 0.02970 -1.51958 D47 -1.20082 -0.00013 0.00000 0.01612 0.01609 -1.18473 D48 1.00270 -0.00011 0.00000 0.01415 0.01412 1.01681 D49 3.01099 0.00010 0.00000 0.01730 0.01729 3.02828 D50 -3.00683 0.00002 0.00000 0.01055 0.01056 -2.99627 D51 -0.80331 0.00004 0.00000 0.00858 0.00859 -0.79473 D52 1.20498 0.00026 0.00000 0.01172 0.01176 1.21674 D53 1.84881 -0.00004 0.00000 0.01371 0.01361 1.86242 D54 -1.27164 -0.00014 0.00000 0.00907 0.00902 -1.26262 D55 -0.07210 0.00012 0.00000 0.00487 0.00485 -0.06725 D56 3.09064 0.00002 0.00000 0.00022 0.00025 3.09089 D57 -2.79565 -0.00009 0.00000 0.01885 0.01879 -2.77686 D58 0.36709 -0.00019 0.00000 0.01420 0.01419 0.38129 D59 0.01905 0.00009 0.00000 -0.01218 -0.01218 0.00686 D60 -1.78885 0.00019 0.00000 -0.01617 -0.01610 -1.80495 D61 1.83935 -0.00006 0.00000 -0.01321 -0.01317 1.82618 D62 1.81010 -0.00015 0.00000 0.00029 0.00023 1.81033 D63 0.00220 -0.00005 0.00000 -0.00370 -0.00369 -0.00149 D64 -2.65278 -0.00030 0.00000 -0.00073 -0.00076 -2.65354 D65 -1.78652 0.00009 0.00000 -0.01497 -0.01500 -1.80152 D66 2.68877 0.00018 0.00000 -0.01896 -0.01891 2.66985 D67 0.03378 -0.00006 0.00000 -0.01599 -0.01599 0.01780 D68 0.11761 -0.00012 0.00000 -0.00401 -0.00399 0.11362 D69 -3.04272 -0.00004 0.00000 0.00006 0.00003 -3.04269 D70 -0.11639 0.00009 0.00000 0.00203 0.00202 -0.11438 D71 3.03957 0.00018 0.00000 0.00526 0.00528 3.04485 D72 -1.76063 -0.00010 0.00000 0.01545 0.01558 -1.74505 D73 -1.87393 -0.00002 0.00000 0.00411 0.00415 -1.86978 D74 0.06870 -0.00004 0.00000 0.00111 0.00112 0.06981 D75 2.76417 0.00018 0.00000 -0.00170 -0.00167 2.76250 D76 1.25159 -0.00011 0.00000 0.00049 0.00050 1.25208 D77 -3.08898 -0.00014 0.00000 -0.00251 -0.00253 -3.09151 D78 -0.39350 0.00008 0.00000 -0.00531 -0.00532 -0.39883 D79 1.58506 -0.00015 0.00000 -0.01871 -0.01869 1.56637 D80 -2.00266 0.00007 0.00000 -0.02152 -0.02148 -2.02414 D81 1.73849 -0.00034 0.00000 0.02557 0.02577 1.76426 D82 -0.12020 0.00014 0.00000 0.02808 0.02810 -0.09211 D83 -2.40532 0.00005 0.00000 0.02607 0.02609 -2.37923 D84 0.06165 -0.00023 0.00000 -0.03358 -0.03356 0.02809 D85 -2.13918 -0.00029 0.00000 -0.03302 -0.03297 -2.17216 D86 2.10477 0.00003 0.00000 -0.02871 -0.02869 2.07608 D87 2.26677 -0.00015 0.00000 -0.03878 -0.03883 2.22793 D88 0.06594 -0.00021 0.00000 -0.03821 -0.03825 0.02768 D89 -1.97329 0.00011 0.00000 -0.03390 -0.03397 -2.00726 D90 -1.97913 -0.00012 0.00000 -0.03611 -0.03610 -2.01523 D91 2.10323 -0.00018 0.00000 -0.03554 -0.03551 2.06771 D92 0.06400 0.00013 0.00000 -0.03123 -0.03123 0.03276 D93 0.79587 0.00018 0.00000 -0.02022 -0.02039 0.77548 D94 -1.41884 -0.00010 0.00000 -0.01564 -0.01573 -1.43456 D95 2.80002 0.00020 0.00000 -0.01386 -0.01400 2.78603 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.056638 0.001800 NO RMS Displacement 0.013388 0.001200 NO Predicted change in Energy=-4.266666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424810 0.760825 -0.548791 2 6 0 0.034204 0.107751 0.590148 3 6 0 -0.071244 -1.285432 0.568653 4 6 0 0.219804 -1.954897 -0.589917 5 6 0 2.428496 -1.433234 -0.522998 6 6 0 2.760571 -1.901377 -1.888166 7 8 0 2.956124 -0.760253 -2.669045 8 6 0 2.917800 0.380822 -1.869340 9 6 0 2.521065 -0.063986 -0.510007 10 6 0 -0.015139 0.229471 -1.902511 11 6 0 -0.110912 -1.324738 -1.932853 12 1 0 0.668515 1.806044 -0.510588 13 1 0 0.031553 0.621591 1.532377 14 1 0 -0.156391 -1.821922 1.494130 15 1 0 0.306479 -3.025331 -0.583917 16 1 0 2.562329 -2.086219 0.305488 17 8 0 2.851234 -2.999937 -2.339152 18 8 0 3.155711 1.466713 -2.296956 19 1 0 2.755496 0.546230 0.328647 20 1 0 0.615447 0.598035 -2.696496 21 1 0 -1.003373 0.640731 -2.078328 22 1 0 0.491929 -1.743527 -2.723550 23 1 0 -1.136011 -1.601714 -2.155359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369767 0.000000 3 C 2.383677 1.397333 0.000000 4 C 2.723759 2.383593 1.369372 0.000000 5 C 2.971416 3.057182 2.731712 2.270448 0.000000 6 C 3.786426 4.196631 3.799280 2.853737 1.480917 7 O 3.635479 4.462442 4.463571 3.638323 2.310154 8 C 2.846620 3.799838 4.201737 3.791001 2.311461 9 C 2.253021 2.724759 3.061945 2.979553 1.372434 10 C 1.519358 2.496116 2.899091 2.559211 3.261747 11 C 2.559726 2.904929 2.502129 1.519851 2.906554 12 H 1.073935 2.120889 3.356967 3.788445 3.686544 13 H 2.122569 1.073235 2.139174 3.343330 3.767254 14 H 3.343936 2.139427 1.073117 2.121900 3.301746 15 H 3.788167 3.356897 2.120930 1.073954 2.653571 16 H 3.661207 3.359457 2.765181 2.511259 1.063340 17 O 4.820400 5.116071 4.464946 3.328116 2.435505 18 O 3.318460 4.463850 5.118521 4.820887 3.476415 19 H 2.499608 2.768768 3.376840 3.678197 2.179565 20 H 2.162285 3.373463 3.831474 3.333417 3.483862 21 H 2.096095 2.912284 3.403745 3.232463 4.300942 22 H 3.317508 3.823262 3.371293 2.161277 2.947711 23 H 3.255582 3.439402 2.941770 2.100853 3.924118 6 7 8 9 10 6 C 0.000000 7 O 1.396487 0.000000 8 C 2.287686 1.393934 0.000000 9 C 2.309262 2.309873 1.484264 0.000000 10 C 3.499326 3.224210 2.937028 2.908181 0.000000 11 C 2.929151 3.204268 3.476502 3.246736 1.557453 12 H 4.474304 4.059308 2.989439 2.632291 2.211428 13 H 5.051041 5.302316 4.467669 3.292266 3.457512 14 H 4.467092 5.305367 5.061192 3.778316 3.970559 15 H 2.997817 4.061891 4.480311 3.698569 3.526451 16 H 2.210336 3.280413 3.307950 2.180862 4.108652 17 O 1.190984 2.266278 3.413897 3.474852 4.340026 18 O 3.415739 2.266642 1.191057 2.437008 3.426462 19 H 3.302282 3.276173 2.210169 1.063326 3.571388 20 H 3.391462 2.706376 2.456053 2.974961 1.078837 21 H 4.545960 4.241382 3.935330 3.921470 1.084737 22 H 2.422709 2.653687 3.335773 3.440643 2.196348 23 H 3.917212 4.209216 4.521686 4.294881 2.161834 11 12 13 14 15 11 C 0.000000 12 H 3.525925 0.000000 13 H 3.976972 2.445885 0.000000 14 H 3.463159 4.226288 2.451029 0.000000 15 H 2.210397 4.845475 4.225437 2.445551 0.000000 16 H 3.568787 4.404796 3.904141 2.978953 2.600352 17 O 3.427198 5.586177 6.004565 5.012742 3.091484 18 O 4.312261 3.080974 5.013820 6.013109 5.588478 19 H 4.102584 2.578165 2.979012 3.930087 4.425664 20 H 2.192671 2.498059 4.269057 4.900334 4.205619 21 H 2.163497 2.571182 3.756145 4.420916 4.170010 22 H 1.078890 4.186626 4.890668 4.267937 2.501088 23 H 1.084921 4.192184 4.461579 3.785092 2.564545 16 17 18 19 20 16 H 0.000000 17 O 2.812911 0.000000 18 O 4.443889 4.477215 0.000000 19 H 2.639629 4.438651 2.810917 0.000000 20 H 4.472972 4.251100 2.714254 3.705939 0.000000 21 H 5.082624 5.308530 4.245942 4.464477 1.733358 22 H 3.684978 2.700490 4.193251 4.436510 2.344974 23 H 4.468583 4.229295 5.277706 5.091933 2.863448 21 22 23 21 H 0.000000 22 H 2.887374 0.000000 23 H 2.247685 1.730070 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379945 1.358418 0.093322 2 6 0 2.299902 0.688325 -0.668856 3 6 0 2.299632 -0.708952 -0.656393 4 6 0 1.379397 -1.365241 0.116672 5 6 0 -0.389744 -0.688216 -1.135011 6 6 0 -1.447562 -1.142414 -0.203431 7 8 0 -1.980485 0.003513 0.390725 8 6 0 -1.443317 1.145268 -0.201642 9 6 0 -0.384793 0.684209 -1.134376 10 6 0 0.966311 0.786676 1.438858 11 6 0 0.944324 -0.770605 1.445983 12 1 0 1.255661 2.418520 -0.025307 13 1 0 2.852218 1.208074 -1.428225 14 1 0 2.853931 -1.242837 -1.404257 15 1 0 1.252369 -2.426788 0.014891 16 1 0 -0.077436 -1.323580 -1.928400 17 8 0 -1.832658 -2.235323 0.071698 18 8 0 -1.818688 2.241871 0.072538 19 1 0 -0.081549 1.316040 -1.934060 20 1 0 0.022648 1.192656 1.768358 21 1 0 1.712190 1.125644 2.149786 22 1 0 -0.017395 -1.151920 1.752087 23 1 0 1.657434 -1.121103 2.184684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033455 0.8949077 0.6832187 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.3780170558 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003563 0.000691 -0.004319 Ang= -0.65 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603521265 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347528 0.000940822 -0.000480075 2 6 -0.000075761 -0.000096886 0.000500490 3 6 -0.000647139 0.000235982 -0.000237840 4 6 -0.000145328 -0.000609061 -0.001050328 5 6 -0.000116133 -0.000557691 -0.000170769 6 6 0.000063814 -0.000484615 -0.000311437 7 8 -0.000510453 -0.000215698 0.000340705 8 6 -0.001123147 0.000257540 0.000812662 9 6 0.000867216 0.000911296 -0.000248079 10 6 0.000905473 -0.000340830 0.000030173 11 6 -0.000096096 -0.000219427 0.000458663 12 1 0.000188149 0.000046757 -0.000086294 13 1 0.000198120 0.000014551 -0.000080468 14 1 0.000199605 -0.000079636 -0.000058140 15 1 0.000410573 -0.000054504 0.000075848 16 1 0.000033901 0.000027694 -0.000133256 17 8 -0.000116353 -0.000297209 -0.000025012 18 8 0.000053421 0.000017802 -0.000113461 19 1 -0.000302909 0.000108726 0.000165495 20 1 0.000274748 0.000896274 0.000076243 21 1 0.000175089 0.000143803 -0.000087296 22 1 0.000017651 -0.000287737 0.000090996 23 1 0.000093089 -0.000357953 0.000531180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123147 RMS 0.000408585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020290 RMS 0.000219982 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 19 20 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 --- -0.03050 0.00064 0.00228 0.01147 0.01855 Eigenvalues --- 0.02037 0.02277 0.02300 0.02408 0.02993 Eigenvalues --- 0.03205 0.03582 0.03706 0.03889 0.04246 Eigenvalues --- 0.04481 0.04893 0.05053 0.05241 0.05911 Eigenvalues --- 0.06478 0.07096 0.07156 0.07432 0.07865 Eigenvalues --- 0.08568 0.08782 0.09229 0.09915 0.10426 Eigenvalues --- 0.11188 0.11562 0.12397 0.13967 0.15382 Eigenvalues --- 0.15668 0.17775 0.19071 0.21700 0.23305 Eigenvalues --- 0.24545 0.26083 0.26769 0.28880 0.30577 Eigenvalues --- 0.33802 0.35412 0.35618 0.35729 0.36420 Eigenvalues --- 0.36425 0.36869 0.36968 0.36968 0.37011 Eigenvalues --- 0.38143 0.40203 0.42016 0.43807 0.44457 Eigenvalues --- 0.45604 1.11244 1.114051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.51899 0.39920 0.20965 -0.19614 -0.17980 D75 D80 D78 D3 D61 1 0.16628 0.15744 0.14935 -0.14428 -0.13663 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07480 -0.07230 0.00022 -0.03050 2 R2 -0.29639 0.51899 -0.00019 0.00064 3 R3 0.01631 -0.01683 -0.00033 0.00228 4 R4 0.00283 0.00062 -0.00011 0.01147 5 R5 -0.04743 0.07638 -0.00006 0.01855 6 R6 -0.00088 0.00077 -0.00009 0.02037 7 R7 0.07372 -0.07412 -0.00012 0.02277 8 R8 -0.00083 0.00109 0.00007 0.02300 9 R9 -0.33882 0.39920 -0.00006 0.02408 10 R10 0.02060 -0.00861 0.00006 0.02993 11 R11 0.00280 -0.00159 0.00022 0.03205 12 R12 0.00573 -0.00452 0.00004 0.03582 13 R13 0.07934 -0.05578 -0.00003 0.03706 14 R14 0.00798 -0.00476 -0.00013 0.03889 15 R15 -0.01255 -0.00238 -0.00040 0.04246 16 R16 -0.00011 0.00346 0.00031 0.04481 17 R17 -0.00081 0.00962 -0.00030 0.04893 18 R18 0.01074 -0.02043 0.00033 0.05053 19 R19 -0.00010 0.00360 -0.00014 0.05241 20 R20 0.22172 0.20965 -0.00037 0.05911 21 R21 0.00798 -0.00729 -0.00003 0.06478 22 R22 0.00979 0.00980 0.00011 0.07096 23 R23 0.01118 0.00353 -0.00002 0.07156 24 R24 -0.00137 0.00164 -0.00013 0.07432 25 R25 0.00144 0.00044 -0.00038 0.07865 26 R26 -0.00209 0.00104 0.00065 0.08568 27 A1 0.05938 -0.06955 0.00020 0.08782 28 A2 -0.04446 0.03660 -0.00015 0.09229 29 A3 -0.01465 0.01137 -0.00029 0.09915 30 A4 0.07256 -0.04317 -0.00046 0.10426 31 A5 0.03063 -0.05304 -0.00054 0.11188 32 A6 -0.01018 0.02266 -0.00047 0.11562 33 A7 -0.01698 0.01883 -0.00042 0.12397 34 A8 0.00404 -0.00693 -0.00039 0.13967 35 A9 0.02389 -0.01904 -0.00010 0.15382 36 A10 -0.01876 0.01531 -0.00020 0.15668 37 A11 0.02418 -0.01997 0.00020 0.17775 38 A12 0.00389 -0.00595 0.00020 0.19071 39 A13 0.06405 -0.02988 -0.00004 0.21700 40 A14 -0.03983 0.01786 -0.00073 0.23305 41 A15 -0.01644 0.00805 0.00045 0.24545 42 A16 0.04572 -0.02861 -0.00060 0.26083 43 A17 0.04136 -0.06535 0.00030 0.26769 44 A18 -0.00585 0.02441 0.00123 0.28880 45 A19 0.03407 -0.06070 0.00019 0.30577 46 A20 0.02505 -0.00094 0.00071 0.33802 47 A21 0.10884 -0.05394 -0.00013 0.35412 48 A22 -0.00445 0.02291 0.00008 0.35618 49 A23 -0.02259 -0.00102 -0.00013 0.35729 50 A24 -0.05485 0.03099 0.00002 0.36420 51 A25 0.00255 -0.03059 0.00014 0.36425 52 A26 -0.00425 -0.00507 -0.00017 0.36869 53 A27 0.00164 0.03539 -0.00008 0.36968 54 A28 0.01769 0.01831 -0.00003 0.36968 55 A29 0.00730 -0.02164 0.00008 0.37011 56 A30 -0.01021 0.01239 0.00009 0.38143 57 A31 0.06707 -0.01732 0.00072 0.40203 58 A32 0.00278 0.00897 -0.00029 0.42016 59 A33 -0.05413 0.03610 0.00063 0.43807 60 A34 -0.01167 -0.03067 0.00031 0.44457 61 A35 -0.01191 -0.03219 0.00103 0.45604 62 A36 0.06204 -0.05070 -0.00012 1.11244 63 A37 0.12309 -0.08005 0.00028 1.11405 64 A38 -0.02131 0.01351 0.000001000.00000 65 A39 -0.04985 0.03280 0.000001000.00000 66 A40 -0.01497 0.03522 0.000001000.00000 67 A41 -0.02201 0.01514 0.000001000.00000 68 A42 -0.03166 -0.01872 0.000001000.00000 69 A43 0.02203 0.01248 0.000001000.00000 70 A44 0.04627 0.06160 0.000001000.00000 71 A45 -0.00553 -0.04752 0.000001000.00000 72 A46 -0.00920 -0.02999 0.000001000.00000 73 A47 -0.00907 0.01640 0.000001000.00000 74 A48 -0.00823 0.03040 0.000001000.00000 75 A49 0.00894 -0.02130 0.000001000.00000 76 A50 0.00641 0.00768 0.000001000.00000 77 A51 -0.00045 -0.03342 0.000001000.00000 78 A52 0.00353 -0.00487 0.000001000.00000 79 A53 -0.08373 0.01642 0.000001000.00000 80 D1 0.02690 -0.06002 0.000001000.00000 81 D2 0.08059 -0.09554 0.000001000.00000 82 D3 0.13775 -0.14428 0.000001000.00000 83 D4 0.19144 -0.17980 0.000001000.00000 84 D5 -0.04200 0.04196 0.000001000.00000 85 D6 0.01170 0.00644 0.000001000.00000 86 D7 -0.01400 0.02455 0.000001000.00000 87 D8 -0.01593 0.01110 0.000001000.00000 88 D9 -0.00783 0.03076 0.000001000.00000 89 D10 0.00475 0.01083 0.000001000.00000 90 D11 0.00282 -0.00262 0.000001000.00000 91 D12 0.01092 0.01704 0.000001000.00000 92 D13 -0.01070 0.01169 0.000001000.00000 93 D14 -0.01263 -0.00176 0.000001000.00000 94 D15 -0.00454 0.01790 0.000001000.00000 95 D16 -0.16840 0.13139 0.000001000.00000 96 D17 -0.18773 0.05190 0.000001000.00000 97 D18 -0.17342 0.08984 0.000001000.00000 98 D19 -0.06645 0.03310 0.000001000.00000 99 D20 -0.08578 -0.04639 0.000001000.00000 100 D21 -0.07147 -0.00845 0.000001000.00000 101 D22 0.00506 -0.04470 0.000001000.00000 102 D23 -0.01427 -0.12419 0.000001000.00000 103 D24 0.00004 -0.08625 0.000001000.00000 104 D25 0.02248 0.03813 0.000001000.00000 105 D26 0.06600 -0.01171 0.000001000.00000 106 D27 -0.02802 0.07169 0.000001000.00000 107 D28 0.01550 0.02185 0.000001000.00000 108 D29 -0.05542 0.03142 0.000001000.00000 109 D30 -0.13982 0.07945 0.000001000.00000 110 D31 0.02859 -0.06164 0.000001000.00000 111 D32 -0.10208 0.08357 0.000001000.00000 112 D33 -0.18649 0.13160 0.000001000.00000 113 D34 -0.01808 -0.00949 0.000001000.00000 114 D35 -0.01211 0.00929 0.000001000.00000 115 D36 0.00219 0.01076 0.000001000.00000 116 D37 -0.00705 0.02235 0.000001000.00000 117 D38 -0.03179 0.01651 0.000001000.00000 118 D39 -0.01750 0.01799 0.000001000.00000 119 D40 -0.02674 0.02957 0.000001000.00000 120 D41 -0.01648 0.01892 0.000001000.00000 121 D42 -0.00219 0.02039 0.000001000.00000 122 D43 -0.01143 0.03198 0.000001000.00000 123 D44 0.09289 -0.07941 0.000001000.00000 124 D45 0.08773 -0.03187 0.000001000.00000 125 D46 0.09286 -0.03438 0.000001000.00000 126 D47 -0.00074 -0.03113 0.000001000.00000 127 D48 -0.00589 0.01640 0.000001000.00000 128 D49 -0.00076 0.01389 0.000001000.00000 129 D50 -0.07085 0.05230 0.000001000.00000 130 D51 -0.07600 0.09983 0.000001000.00000 131 D52 -0.07088 0.09732 0.000001000.00000 132 D53 0.04872 0.00376 0.000001000.00000 133 D54 0.05352 0.02280 0.000001000.00000 134 D55 0.00942 0.02285 0.000001000.00000 135 D56 0.01422 0.04189 0.000001000.00000 136 D57 0.19143 -0.09440 0.000001000.00000 137 D58 0.19624 -0.07536 0.000001000.00000 138 D59 0.00856 -0.01856 0.000001000.00000 139 D60 -0.04780 0.04634 0.000001000.00000 140 D61 0.13857 -0.13663 0.000001000.00000 141 D62 0.05526 -0.07807 0.000001000.00000 142 D63 -0.00110 -0.01317 0.000001000.00000 143 D64 0.18527 -0.19614 0.000001000.00000 144 D65 -0.13124 0.03918 0.000001000.00000 145 D66 -0.18759 0.10409 0.000001000.00000 146 D67 -0.00123 -0.07888 0.000001000.00000 147 D68 -0.01301 -0.02358 0.000001000.00000 148 D69 -0.01735 -0.04090 0.000001000.00000 149 D70 0.01185 0.01498 0.000001000.00000 150 D71 0.01867 0.03010 0.000001000.00000 151 D72 0.04931 -0.01939 0.000001000.00000 152 D73 -0.01395 0.05014 0.000001000.00000 153 D74 -0.00781 -0.00127 0.000001000.00000 154 D75 -0.19001 0.16628 0.000001000.00000 155 D76 -0.02176 0.03322 0.000001000.00000 156 D77 -0.01562 -0.01819 0.000001000.00000 157 D78 -0.19782 0.14935 0.000001000.00000 158 D79 0.04685 -0.01010 0.000001000.00000 159 D80 -0.13535 0.15744 0.000001000.00000 160 D81 -0.09143 -0.07636 0.000001000.00000 161 D82 -0.10685 -0.05085 0.000001000.00000 162 D83 -0.10552 -0.05877 0.000001000.00000 163 D84 0.05280 -0.02246 0.000001000.00000 164 D85 0.06587 -0.08232 0.000001000.00000 165 D86 0.05818 -0.06043 0.000001000.00000 166 D87 0.03012 0.01352 0.000001000.00000 167 D88 0.04319 -0.04635 0.000001000.00000 168 D89 0.03550 -0.02445 0.000001000.00000 169 D90 0.04216 -0.01642 0.000001000.00000 170 D91 0.05523 -0.07628 0.000001000.00000 171 D92 0.04754 -0.05439 0.000001000.00000 172 D93 0.03292 0.11033 0.000001000.00000 173 D94 0.05063 0.05670 0.000001000.00000 174 D95 0.03763 0.09834 0.000001000.00000 RFO step: Lambda0=1.616669283D-06 Lambda=-1.45543060D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01908138 RMS(Int)= 0.00027381 Iteration 2 RMS(Cart)= 0.00030940 RMS(Int)= 0.00008901 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58848 0.00042 0.00000 0.00354 0.00356 2.59205 R2 4.25759 -0.00011 0.00000 0.01720 0.01717 4.27477 R3 2.87117 -0.00008 0.00000 -0.00125 -0.00125 2.86992 R4 2.02944 0.00009 0.00000 0.00053 0.00053 2.02997 R5 2.64058 0.00040 0.00000 -0.00083 -0.00078 2.63979 R6 2.02812 -0.00006 0.00000 -0.00041 -0.00041 2.02771 R7 2.58774 0.00024 0.00000 0.00315 0.00317 2.59091 R8 2.02790 -0.00003 0.00000 -0.00019 -0.00019 2.02771 R9 4.29052 -0.00032 0.00000 -0.05761 -0.05761 4.23291 R10 2.87210 -0.00085 0.00000 -0.00359 -0.00356 2.86854 R11 2.02948 0.00009 0.00000 0.00042 0.00042 2.02990 R12 2.79853 0.00002 0.00000 0.00396 0.00393 2.80246 R13 2.59352 0.00093 0.00000 0.00636 0.00640 2.59993 R14 2.00942 -0.00012 0.00000 -0.00042 -0.00042 2.00900 R15 2.63898 0.00006 0.00000 -0.00331 -0.00338 2.63560 R16 2.25063 0.00027 0.00000 0.00036 0.00036 2.25099 R17 2.63415 0.00050 0.00000 0.00329 0.00328 2.63743 R18 2.80485 -0.00083 0.00000 -0.00530 -0.00537 2.79949 R19 2.25077 0.00007 0.00000 0.00005 0.00005 2.25083 R20 4.64127 -0.00062 0.00000 -0.08002 -0.08002 4.56125 R21 2.00939 0.00013 0.00000 0.00002 0.00002 2.00941 R22 2.94316 0.00102 0.00000 0.00700 0.00698 2.95014 R23 2.03871 -0.00003 0.00000 -0.00177 -0.00165 2.03706 R24 2.04986 -0.00009 0.00000 -0.00042 -0.00042 2.04943 R25 2.03881 0.00005 0.00000 0.00126 0.00126 2.04007 R26 2.05020 -0.00011 0.00000 -0.00067 -0.00067 2.04954 A1 1.64733 -0.00006 0.00000 -0.00152 -0.00147 1.64586 A2 2.08464 -0.00018 0.00000 0.00499 0.00485 2.08948 A3 2.09343 0.00012 0.00000 0.00065 0.00067 2.09410 A4 1.72817 -0.00009 0.00000 -0.01776 -0.01781 1.71035 A5 1.71586 0.00003 0.00000 0.00899 0.00903 1.72488 A6 2.02392 0.00011 0.00000 -0.00128 -0.00122 2.02270 A7 2.07612 -0.00003 0.00000 0.00204 0.00196 2.07808 A8 2.09719 -0.00009 0.00000 -0.00207 -0.00204 2.09515 A9 2.08366 0.00011 0.00000 0.00130 0.00135 2.08501 A10 2.07648 0.00023 0.00000 -0.00052 -0.00061 2.07587 A11 2.08423 -0.00002 0.00000 0.00093 0.00098 2.08521 A12 2.09683 -0.00025 0.00000 -0.00117 -0.00113 2.09570 A13 1.64035 0.00001 0.00000 0.01105 0.01116 1.65151 A14 2.09281 -0.00022 0.00000 -0.01082 -0.01106 2.08175 A15 2.09406 0.00011 0.00000 0.00196 0.00194 2.09600 A16 1.71374 0.00000 0.00000 0.01265 0.01263 1.72637 A17 1.72170 -0.00011 0.00000 -0.00541 -0.00541 1.71629 A18 2.02168 0.00015 0.00000 0.00127 0.00133 2.02300 A19 1.68941 -0.00031 0.00000 0.00431 0.00429 1.69370 A20 1.87038 0.00004 0.00000 0.01094 0.01084 1.88122 A21 1.57510 0.00007 0.00000 0.00092 0.00100 1.57611 A22 1.88492 0.00023 0.00000 0.00039 0.00036 1.88528 A23 2.08966 -0.00007 0.00000 -0.00436 -0.00443 2.08523 A24 2.21030 -0.00009 0.00000 -0.00366 -0.00370 2.20660 A25 1.86352 -0.00055 0.00000 -0.00297 -0.00297 1.86054 A26 2.28859 0.00014 0.00000 -0.00100 -0.00100 2.28759 A27 2.13096 0.00041 0.00000 0.00396 0.00396 2.13492 A28 1.92225 0.00049 0.00000 0.00328 0.00332 1.92556 A29 1.86235 -0.00014 0.00000 -0.00003 -0.00005 1.86230 A30 2.13513 0.00005 0.00000 -0.00133 -0.00134 2.13379 A31 1.47561 -0.00019 0.00000 -0.01563 -0.01562 1.45999 A32 2.28553 0.00010 0.00000 0.00148 0.00150 2.28703 A33 1.65527 0.00039 0.00000 -0.00522 -0.00541 1.64986 A34 1.55650 -0.00021 0.00000 0.02216 0.02226 1.57876 A35 1.87792 0.00005 0.00000 -0.00803 -0.00806 1.86987 A36 1.69433 -0.00024 0.00000 0.00415 0.00407 1.69840 A37 1.57941 0.00002 0.00000 -0.00190 -0.00185 1.57756 A38 1.88425 -0.00003 0.00000 -0.00077 -0.00075 1.88350 A39 2.20791 0.00002 0.00000 0.00098 0.00094 2.20885 A40 2.08451 0.00008 0.00000 0.00306 0.00308 2.08759 A41 1.96509 -0.00008 0.00000 -0.00228 -0.00270 1.96239 A42 1.94658 -0.00003 0.00000 -0.00807 -0.00791 1.93867 A43 1.85003 -0.00010 0.00000 0.00373 0.00379 1.85383 A44 1.94177 0.00025 0.00000 0.00795 0.00810 1.94988 A45 1.89564 0.00011 0.00000 0.00235 0.00253 1.89817 A46 1.85844 -0.00017 0.00000 -0.00372 -0.00384 1.85460 A47 1.96401 0.00028 0.00000 0.00336 0.00285 1.96686 A48 1.94448 -0.00026 0.00000 -0.00365 -0.00352 1.94096 A49 1.85560 -0.00045 0.00000 -0.01204 -0.01187 1.84373 A50 1.94687 0.00004 0.00000 0.00265 0.00280 1.94967 A51 1.89322 0.00029 0.00000 0.00521 0.00536 1.89858 A52 1.85308 0.00009 0.00000 0.00408 0.00395 1.85703 A53 1.84404 -0.00031 0.00000 0.03508 0.03519 1.87922 D1 -1.18099 0.00005 0.00000 0.01419 0.01415 -1.16684 D2 1.71519 0.00000 0.00000 0.02021 0.02024 1.73542 D3 0.61549 -0.00013 0.00000 -0.00641 -0.00655 0.60894 D4 -2.77152 -0.00018 0.00000 -0.00039 -0.00046 -2.77198 D5 -2.96489 0.00003 0.00000 0.00444 0.00433 -2.96056 D6 -0.06871 -0.00002 0.00000 0.01046 0.01041 -0.05830 D7 1.00420 -0.00003 0.00000 0.00471 0.00467 1.00887 D8 2.94900 -0.00014 0.00000 0.00343 0.00335 2.95235 D9 -1.24409 -0.00007 0.00000 0.00657 0.00652 -1.23757 D10 -1.10330 0.00018 0.00000 0.00319 0.00318 -1.10012 D11 0.84150 0.00007 0.00000 0.00190 0.00186 0.84337 D12 2.93160 0.00014 0.00000 0.00505 0.00503 2.93663 D13 3.11850 0.00008 0.00000 0.00665 0.00666 3.12516 D14 -1.21988 -0.00003 0.00000 0.00537 0.00534 -1.21454 D15 0.87022 0.00004 0.00000 0.00851 0.00850 0.87872 D16 -0.59482 0.00013 0.00000 0.04050 0.04045 -0.55437 D17 -2.79206 -0.00011 0.00000 0.03810 0.03803 -2.75403 D18 1.47540 0.00016 0.00000 0.04446 0.04442 1.51982 D19 1.15540 -0.00004 0.00000 0.02933 0.02920 1.18460 D20 -1.04184 -0.00029 0.00000 0.02693 0.02678 -1.01506 D21 -3.05756 -0.00001 0.00000 0.03328 0.03317 -3.02440 D22 2.96862 -0.00003 0.00000 0.02968 0.02963 2.99824 D23 0.77137 -0.00027 0.00000 0.02728 0.02720 0.79858 D24 -1.24435 0.00000 0.00000 0.03363 0.03359 -1.21076 D25 0.00062 0.00008 0.00000 -0.00444 -0.00443 -0.00382 D26 2.90133 -0.00012 0.00000 -0.00812 -0.00807 2.89326 D27 -2.89749 0.00016 0.00000 -0.00993 -0.00999 -2.90749 D28 0.00322 -0.00004 0.00000 -0.01361 -0.01363 -0.01041 D29 1.17483 -0.00010 0.00000 0.00437 0.00434 1.17917 D30 -0.60224 -0.00006 0.00000 -0.01501 -0.01486 -0.61710 D31 2.96147 -0.00020 0.00000 0.00512 0.00518 2.96665 D32 -1.72410 0.00007 0.00000 0.00778 0.00770 -1.71640 D33 2.78201 0.00011 0.00000 -0.01160 -0.01150 2.77051 D34 0.06253 -0.00003 0.00000 0.00853 0.00855 0.07108 D35 -2.95793 0.00006 0.00000 0.00625 0.00619 -2.95173 D36 -1.01619 0.00020 0.00000 0.01101 0.01098 -1.00521 D37 1.23096 0.00014 0.00000 0.01021 0.01020 1.24115 D38 -0.84611 -0.00016 0.00000 -0.00040 -0.00047 -0.84658 D39 1.09562 -0.00002 0.00000 0.00436 0.00432 1.09994 D40 -2.94041 -0.00008 0.00000 0.00356 0.00354 -2.93687 D41 1.21080 -0.00003 0.00000 0.00275 0.00271 1.21351 D42 -3.13065 0.00011 0.00000 0.00751 0.00750 -3.12315 D43 -0.88350 0.00005 0.00000 0.00671 0.00671 -0.87678 D44 0.55060 0.00004 0.00000 0.04777 0.04774 0.59834 D45 2.75214 0.00011 0.00000 0.05104 0.05092 2.80306 D46 -1.51958 -0.00018 0.00000 0.04715 0.04713 -1.47245 D47 -1.18473 0.00008 0.00000 0.02968 0.02977 -1.15496 D48 1.01681 0.00015 0.00000 0.03295 0.03295 1.04976 D49 3.02828 -0.00014 0.00000 0.02906 0.02916 3.05744 D50 -2.99627 0.00017 0.00000 0.02876 0.02882 -2.96745 D51 -0.79473 0.00024 0.00000 0.03204 0.03200 -0.76273 D52 1.21674 -0.00005 0.00000 0.02815 0.02821 1.24494 D53 1.86242 0.00003 0.00000 0.01480 0.01468 1.87710 D54 -1.26262 0.00008 0.00000 0.01558 0.01552 -1.24711 D55 -0.06725 0.00004 0.00000 0.00119 0.00117 -0.06608 D56 3.09089 0.00009 0.00000 0.00197 0.00201 3.09290 D57 -2.77686 -0.00008 0.00000 0.01767 0.01760 -2.75926 D58 0.38129 -0.00003 0.00000 0.01845 0.01844 0.39973 D59 0.00686 -0.00005 0.00000 -0.01031 -0.01036 -0.00349 D60 -1.80495 0.00021 0.00000 -0.01137 -0.01133 -1.81629 D61 1.82618 0.00003 0.00000 -0.01914 -0.01915 1.80702 D62 1.81033 -0.00029 0.00000 -0.00086 -0.00093 1.80940 D63 -0.00149 -0.00003 0.00000 -0.00192 -0.00190 -0.00339 D64 -2.65354 -0.00021 0.00000 -0.00969 -0.00973 -2.66327 D65 -1.80152 -0.00014 0.00000 -0.01891 -0.01894 -1.82046 D66 2.66985 0.00012 0.00000 -0.01997 -0.01991 2.64994 D67 0.01780 -0.00005 0.00000 -0.02774 -0.02774 -0.00994 D68 0.11362 -0.00002 0.00000 0.00013 0.00015 0.11377 D69 -3.04269 -0.00007 0.00000 -0.00061 -0.00065 -3.04333 D70 -0.11438 -0.00003 0.00000 -0.00155 -0.00156 -0.11594 D71 3.04485 -0.00002 0.00000 -0.00805 -0.00802 3.03683 D72 -1.74505 -0.00040 0.00000 0.00852 0.00871 -1.73634 D73 -1.86978 0.00006 0.00000 0.00912 0.00917 -1.86061 D74 0.06981 0.00001 0.00000 0.00187 0.00186 0.07167 D75 2.76250 0.00015 0.00000 0.00841 0.00844 2.77093 D76 1.25208 0.00004 0.00000 0.01635 0.01636 1.26844 D77 -3.09151 -0.00001 0.00000 0.00910 0.00905 -3.08246 D78 -0.39883 0.00013 0.00000 0.01564 0.01563 -0.38320 D79 1.56637 -0.00009 0.00000 -0.01602 -0.01607 1.55030 D80 -2.02414 0.00006 0.00000 -0.00948 -0.00949 -2.03363 D81 1.76426 -0.00025 0.00000 0.01310 0.01332 1.77757 D82 -0.09211 -0.00007 0.00000 0.01368 0.01378 -0.07833 D83 -2.37923 -0.00016 0.00000 0.01027 0.01028 -2.36895 D84 0.02809 -0.00009 0.00000 -0.05656 -0.05664 -0.02854 D85 -2.17216 0.00000 0.00000 -0.05644 -0.05643 -2.22858 D86 2.07608 -0.00031 0.00000 -0.06609 -0.06617 2.00991 D87 2.22793 0.00000 0.00000 -0.06280 -0.06288 2.16505 D88 0.02768 0.00010 0.00000 -0.06268 -0.06267 -0.03499 D89 -2.00726 -0.00021 0.00000 -0.07233 -0.07241 -2.07968 D90 -2.01523 0.00000 0.00000 -0.06132 -0.06133 -2.07656 D91 2.06771 0.00010 0.00000 -0.06120 -0.06112 2.00659 D92 0.03276 -0.00021 0.00000 -0.07085 -0.07086 -0.03810 D93 0.77548 0.00020 0.00000 -0.00712 -0.00723 0.76825 D94 -1.43456 0.00014 0.00000 -0.00403 -0.00378 -1.43834 D95 2.78603 -0.00002 0.00000 -0.00895 -0.00892 2.77710 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.101561 0.001800 NO RMS Displacement 0.019074 0.001200 NO Predicted change in Energy=-7.758250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413400 0.764217 -0.550050 2 6 0 0.023159 0.106451 0.588582 3 6 0 -0.063719 -1.287651 0.570966 4 6 0 0.239719 -1.956688 -0.586656 5 6 0 2.417004 -1.433330 -0.532316 6 6 0 2.749336 -1.895571 -1.901685 7 8 0 2.954882 -0.749917 -2.670069 8 6 0 2.923622 0.387734 -1.862197 9 6 0 2.519043 -0.061484 -0.509741 10 6 0 0.001413 0.226015 -1.909111 11 6 0 -0.119479 -1.330389 -1.921928 12 1 0 0.646471 1.812135 -0.511499 13 1 0 0.002057 0.624725 1.527901 14 1 0 -0.140776 -1.823576 1.497363 15 1 0 0.336500 -3.026479 -0.580885 16 1 0 2.560271 -2.090666 0.290848 17 8 0 2.831453 -2.992381 -2.359024 18 8 0 3.178982 1.472743 -2.281996 19 1 0 2.747565 0.542812 0.334820 20 1 0 0.662116 0.581204 -2.683267 21 1 0 -0.972535 0.653208 -2.121484 22 1 0 0.452865 -1.768747 -2.725488 23 1 0 -1.154853 -1.598719 -2.101615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371652 0.000000 3 C 2.386312 1.396918 0.000000 4 C 2.726688 2.384246 1.371048 0.000000 5 C 2.973880 3.059058 2.718904 2.239961 0.000000 6 C 3.789194 4.200186 3.794318 2.833939 1.482998 7 O 3.639535 4.466226 4.461549 3.628914 2.307890 8 C 2.857391 3.807640 4.201357 3.785057 2.311173 9 C 2.262109 2.732023 3.056480 2.965304 1.375821 10 C 1.518697 2.500648 2.906236 2.563176 3.237912 11 C 2.559958 2.896121 2.493883 1.517967 2.894023 12 H 1.074216 2.123218 3.359282 3.791454 3.697062 13 H 2.122862 1.073020 2.139447 3.345374 3.783127 14 H 3.345996 2.139571 1.073017 2.122647 3.288484 15 H 3.791601 3.358733 2.123783 1.074175 2.620874 16 H 3.669676 3.369408 2.758374 2.484537 1.063115 17 O 4.819896 5.116411 4.457910 3.306211 2.437061 18 O 3.339175 4.479530 5.125844 4.824359 3.476673 19 H 2.506061 2.770775 3.362986 3.658676 2.183193 20 H 2.155451 3.367292 3.822236 3.318899 3.429952 21 H 2.098223 2.938504 3.441245 3.261413 4.285799 22 H 3.339161 3.831981 3.371190 2.157627 2.963166 23 H 3.232684 3.395951 2.903451 2.089994 3.904897 6 7 8 9 10 6 C 0.000000 7 O 1.394700 0.000000 8 C 2.290288 1.395667 0.000000 9 C 2.313962 2.308877 1.481425 0.000000 10 C 3.471638 3.202262 2.927057 2.894711 0.000000 11 C 2.924029 3.216887 3.495136 3.250567 1.561144 12 H 4.483497 4.068452 3.006446 2.648958 2.210248 13 H 5.065717 5.313357 4.481570 3.310299 3.460060 14 H 4.462226 5.301258 5.056389 3.769360 3.978078 15 H 2.974096 4.050105 4.471221 3.682357 3.529190 16 H 2.209300 3.274195 3.303043 2.181793 4.093237 17 O 1.191173 2.267295 3.417676 3.479598 4.309249 18 O 3.416837 2.267387 1.191085 2.435213 3.433704 19 H 3.308726 3.277726 2.209509 1.063334 3.560469 20 H 3.331932 2.651194 2.413709 2.930092 1.077964 21 H 4.516294 4.206460 3.913788 3.911472 1.084513 22 H 2.443055 2.702068 3.391213 3.477553 2.202126 23 H 3.920560 4.234800 4.542827 4.288901 2.168794 11 12 13 14 15 11 C 0.000000 12 H 3.528660 0.000000 13 H 3.967185 2.446296 0.000000 14 H 3.454741 4.227727 2.452654 0.000000 15 H 2.209759 4.849029 4.229671 2.448240 0.000000 16 H 3.557452 4.420209 3.930408 2.970298 2.565312 17 O 3.414860 5.592036 6.016404 5.007191 3.063941 18 O 4.343621 3.108610 5.032624 6.014156 5.587172 19 H 4.101431 2.596543 2.994656 3.910730 4.403588 20 H 2.201071 2.496400 4.262805 4.889302 4.188247 21 H 2.168451 2.560535 3.777386 4.463444 4.198465 22 H 1.079558 4.214493 4.901352 4.264726 2.488926 23 H 1.084569 4.172190 4.410843 3.745872 2.564226 16 17 18 19 20 16 H 0.000000 17 O 2.812196 0.000000 18 O 4.438493 4.479291 0.000000 19 H 2.640495 4.445382 2.810449 0.000000 20 H 4.425747 4.193049 2.700087 3.668708 0.000000 21 H 5.082215 5.274189 4.234677 4.459233 1.729991 22 H 3.693653 2.699862 4.258598 4.469277 2.359627 23 H 4.446127 4.230743 5.314936 5.074569 2.896854 21 22 23 21 H 0.000000 22 H 2.874448 0.000000 23 H 2.259383 1.732884 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374953 1.371949 0.118053 2 6 0 2.302935 0.714802 -0.649044 3 6 0 2.303617 -0.682024 -0.665059 4 6 0 1.378466 -1.354602 0.090922 5 6 0 -0.375215 -0.683016 -1.130143 6 6 0 -1.432954 -1.152107 -0.202553 7 8 0 -1.980191 -0.012618 0.386753 8 6 0 -1.454710 1.138077 -0.202872 9 6 0 -0.386705 0.692756 -1.127898 10 6 0 0.937335 0.776605 1.444889 11 6 0 0.961741 -0.784315 1.434550 12 1 0 1.249277 2.433913 0.016177 13 1 0 2.865700 1.251352 -1.388490 14 1 0 2.859036 -1.201059 -1.422342 15 1 0 1.254063 -2.414914 -0.027889 16 1 0 -0.065426 -1.310449 -1.930501 17 8 0 -1.803910 -2.250745 0.069990 18 8 0 -1.852127 2.228284 0.065816 19 1 0 -0.080005 1.329992 -1.921967 20 1 0 -0.025811 1.158551 1.742333 21 1 0 1.646447 1.131574 2.184705 22 1 0 0.020499 -1.200552 1.760517 23 1 0 1.709265 -1.126531 2.141929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2045729 0.8963547 0.6827297 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6386201776 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003650 0.001050 -0.004743 Ang= -0.70 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603530179 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001508465 -0.001112576 -0.000349344 2 6 -0.000772328 -0.001137564 0.000201583 3 6 -0.000131699 0.001776745 0.000985146 4 6 0.001876333 0.000342903 -0.000586584 5 6 -0.001343346 -0.000621632 0.000579834 6 6 0.000195286 0.000884532 0.000726308 7 8 -0.000498507 -0.000008863 -0.000955585 8 6 0.000401744 -0.000098369 0.001120802 9 6 -0.001516891 0.000160011 -0.000122024 10 6 0.000172042 -0.001237775 0.000564368 11 6 0.000073103 0.000502685 -0.000631224 12 1 0.000238322 -0.000213241 0.000092777 13 1 0.000393308 -0.000104333 0.000139241 14 1 -0.000122366 0.000125553 0.000181023 15 1 0.000050344 0.000137579 0.000119977 16 1 0.000548192 -0.000091510 0.000262912 17 8 -0.000220214 0.000221994 -0.000051763 18 8 -0.000347585 0.000024080 -0.000508385 19 1 0.000310862 -0.000152969 0.000044110 20 1 -0.000023137 -0.000084964 -0.001006286 21 1 -0.000338354 -0.000411983 0.000060867 22 1 -0.000222570 0.000423006 -0.000108974 23 1 -0.000231006 0.000676690 -0.000758780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001876333 RMS 0.000648823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001780425 RMS 0.000335331 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 19 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 --- -0.03148 0.00100 0.00352 0.01155 0.01852 Eigenvalues --- 0.02036 0.02277 0.02302 0.02404 0.03003 Eigenvalues --- 0.03218 0.03595 0.03709 0.03872 0.04261 Eigenvalues --- 0.04467 0.04897 0.05040 0.05249 0.05920 Eigenvalues --- 0.06493 0.07075 0.07153 0.07409 0.07858 Eigenvalues --- 0.08580 0.08794 0.09164 0.09950 0.10448 Eigenvalues --- 0.11179 0.11537 0.12460 0.13974 0.15387 Eigenvalues --- 0.15673 0.17765 0.19043 0.21758 0.23323 Eigenvalues --- 0.24531 0.26092 0.26769 0.28869 0.30572 Eigenvalues --- 0.33782 0.35412 0.35618 0.35729 0.36420 Eigenvalues --- 0.36425 0.36870 0.36968 0.36969 0.37011 Eigenvalues --- 0.38139 0.40176 0.41946 0.43807 0.44464 Eigenvalues --- 0.45589 1.11245 1.114051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.50019 0.42771 0.24877 -0.18643 -0.17550 D75 D80 D78 D3 D23 1 0.15917 0.15905 0.14320 -0.13857 -0.13627 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07315 -0.07276 -0.00143 -0.03148 2 R2 -0.29252 0.50019 -0.00008 0.00100 3 R3 0.01619 -0.01647 0.00032 0.00352 4 R4 0.00268 0.00062 -0.00015 0.01155 5 R5 -0.04678 0.07777 -0.00007 0.01852 6 R6 -0.00079 0.00083 0.00006 0.02036 7 R7 0.07176 -0.07563 -0.00028 0.02277 8 R8 -0.00078 0.00100 -0.00003 0.02302 9 R9 -0.32282 0.42771 -0.00012 0.02404 10 R10 0.02009 -0.00926 -0.00009 0.03003 11 R11 0.00268 -0.00153 0.00034 0.03218 12 R12 0.00503 -0.00622 -0.00009 0.03595 13 R13 0.07708 -0.05731 -0.00021 0.03709 14 R14 0.00789 -0.00506 0.00018 0.03872 15 R15 -0.01173 -0.00030 0.00033 0.04261 16 R16 -0.00015 0.00341 0.00004 0.04467 17 R17 -0.00152 0.00819 -0.00033 0.04897 18 R18 0.01142 -0.01863 0.00017 0.05040 19 R19 -0.00008 0.00345 -0.00063 0.05249 20 R20 0.23774 0.24877 -0.00079 0.05920 21 R21 0.00782 -0.00705 0.00005 0.06493 22 R22 0.00849 0.01022 -0.00016 0.07075 23 R23 0.01061 0.00426 -0.00029 0.07153 24 R24 -0.00127 0.00155 -0.00007 0.07409 25 R25 0.00117 0.00006 -0.00078 0.07858 26 R26 -0.00195 0.00106 -0.00088 0.08580 27 A1 0.05842 -0.06716 -0.00025 0.08794 28 A2 -0.04342 0.03056 0.00005 0.09164 29 A3 -0.01442 0.01145 0.00003 0.09950 30 A4 0.07573 -0.03210 -0.00078 0.10448 31 A5 0.02761 -0.05654 -0.00110 0.11179 32 A6 -0.00940 0.02275 0.00112 0.11537 33 A7 -0.01707 0.01793 0.00002 0.12460 34 A8 0.00422 -0.00622 -0.00008 0.13974 35 A9 0.02304 -0.01899 0.00017 0.15387 36 A10 -0.01873 0.01671 0.00019 0.15673 37 A11 0.02390 -0.02018 0.00058 0.17765 38 A12 0.00405 -0.00686 -0.00023 0.19043 39 A13 0.06179 -0.03518 0.00008 0.21758 40 A14 -0.03844 0.02348 -0.00027 0.23323 41 A15 -0.01752 0.00865 -0.00039 0.24531 42 A16 0.04334 -0.03591 0.00073 0.26092 43 A17 0.04152 -0.06107 0.00003 0.26769 44 A18 -0.00716 0.02430 -0.00185 0.28869 45 A19 0.03234 -0.06060 -0.00067 0.30572 46 A20 0.02322 -0.00680 -0.00027 0.33782 47 A21 0.10800 -0.05579 0.00017 0.35412 48 A22 -0.00512 0.02393 -0.00021 0.35618 49 A23 -0.02257 0.00207 0.00016 0.35729 50 A24 -0.05501 0.03266 -0.00003 0.36420 51 A25 0.00340 -0.03082 -0.00021 0.36425 52 A26 -0.00416 -0.00345 0.00029 0.36870 53 A27 0.00069 0.03400 0.00003 0.36968 54 A28 0.01673 0.01776 0.00011 0.36969 55 A29 0.00705 -0.02143 0.00018 0.37011 56 A30 -0.01005 0.01412 0.00067 0.38139 57 A31 0.06846 -0.00999 -0.00062 0.40176 58 A32 0.00290 0.00714 0.00042 0.41946 59 A33 -0.04982 0.03889 0.00083 0.43807 60 A34 -0.01699 -0.03832 -0.00013 0.44464 61 A35 -0.01084 -0.02700 -0.00199 0.45589 62 A36 0.06017 -0.05384 0.00023 1.11245 63 A37 0.12224 -0.07635 -0.00010 1.11405 64 A38 -0.02034 0.01290 0.000001000.00000 65 A39 -0.04847 0.03189 0.000001000.00000 66 A40 -0.01551 0.03235 0.000001000.00000 67 A41 -0.02031 0.01623 0.000001000.00000 68 A42 -0.03119 -0.01303 0.000001000.00000 69 A43 0.02077 0.00774 0.000001000.00000 70 A44 0.04532 0.05619 0.000001000.00000 71 A45 -0.00622 -0.04590 0.000001000.00000 72 A46 -0.00856 -0.02789 0.000001000.00000 73 A47 -0.00902 0.01554 0.000001000.00000 74 A48 -0.00760 0.02806 0.000001000.00000 75 A49 0.01075 -0.01824 0.000001000.00000 76 A50 0.00579 0.00725 0.000001000.00000 77 A51 -0.00154 -0.03124 0.000001000.00000 78 A52 0.00275 -0.00610 0.000001000.00000 79 A53 -0.09130 -0.00319 0.000001000.00000 80 D1 0.02328 -0.06685 0.000001000.00000 81 D2 0.07448 -0.10377 0.000001000.00000 82 D3 0.13821 -0.13857 0.000001000.00000 83 D4 0.18942 -0.17550 0.000001000.00000 84 D5 -0.04168 0.03798 0.000001000.00000 85 D6 0.00953 0.00105 0.000001000.00000 86 D7 -0.01546 0.02472 0.000001000.00000 87 D8 -0.01724 0.01113 0.000001000.00000 88 D9 -0.00944 0.02785 0.000001000.00000 89 D10 0.00385 0.01293 0.000001000.00000 90 D11 0.00207 -0.00067 0.000001000.00000 91 D12 0.00987 0.01606 0.000001000.00000 92 D13 -0.01197 0.01093 0.000001000.00000 93 D14 -0.01375 -0.00267 0.000001000.00000 94 D15 -0.00595 0.01406 0.000001000.00000 95 D16 -0.17491 0.10764 0.000001000.00000 96 D17 -0.19484 0.03051 0.000001000.00000 97 D18 -0.18073 0.06571 0.000001000.00000 98 D19 -0.07095 0.01662 0.000001000.00000 99 D20 -0.09087 -0.06052 0.000001000.00000 100 D21 -0.07676 -0.02532 0.000001000.00000 101 D22 -0.00138 -0.05913 0.000001000.00000 102 D23 -0.02130 -0.13627 0.000001000.00000 103 D24 -0.00719 -0.10107 0.000001000.00000 104 D25 0.02417 0.03916 0.000001000.00000 105 D26 0.06665 -0.00880 0.000001000.00000 106 D27 -0.02416 0.07413 0.000001000.00000 107 D28 0.01833 0.02616 0.000001000.00000 108 D29 -0.05618 0.02718 0.000001000.00000 109 D30 -0.13525 0.08497 0.000001000.00000 110 D31 0.02667 -0.06425 0.000001000.00000 111 D32 -0.10174 0.07732 0.000001000.00000 112 D33 -0.18081 0.13511 0.000001000.00000 113 D34 -0.01889 -0.01411 0.000001000.00000 114 D35 -0.01348 0.00911 0.000001000.00000 115 D36 -0.00026 0.00939 0.000001000.00000 116 D37 -0.00885 0.01979 0.000001000.00000 117 D38 -0.03073 0.01847 0.000001000.00000 118 D39 -0.01752 0.01875 0.000001000.00000 119 D40 -0.02610 0.02915 0.000001000.00000 120 D41 -0.01677 0.01923 0.000001000.00000 121 D42 -0.00355 0.01951 0.000001000.00000 122 D43 -0.01214 0.02991 0.000001000.00000 123 D44 0.08239 -0.10280 0.000001000.00000 124 D45 0.07692 -0.05826 0.000001000.00000 125 D46 0.08243 -0.06189 0.000001000.00000 126 D47 -0.00614 -0.04608 0.000001000.00000 127 D48 -0.01161 -0.00154 0.000001000.00000 128 D49 -0.00609 -0.00517 0.000001000.00000 129 D50 -0.07510 0.03648 0.000001000.00000 130 D51 -0.08056 0.08102 0.000001000.00000 131 D52 -0.07505 0.07739 0.000001000.00000 132 D53 0.04582 -0.00505 0.000001000.00000 133 D54 0.05004 0.01329 0.000001000.00000 134 D55 0.00915 0.02019 0.000001000.00000 135 D56 0.01336 0.03853 0.000001000.00000 136 D57 0.18606 -0.10438 0.000001000.00000 137 D58 0.19027 -0.08604 0.000001000.00000 138 D59 0.01004 -0.01589 0.000001000.00000 139 D60 -0.04506 0.05052 0.000001000.00000 140 D61 0.14072 -0.12503 0.000001000.00000 141 D62 0.05407 -0.07729 0.000001000.00000 142 D63 -0.00103 -0.01088 0.000001000.00000 143 D64 0.18475 -0.18643 0.000001000.00000 144 D65 -0.12645 0.04805 0.000001000.00000 145 D66 -0.18155 0.11446 0.000001000.00000 146 D67 0.00423 -0.06108 0.000001000.00000 147 D68 -0.01265 -0.02164 0.000001000.00000 148 D69 -0.01648 -0.03838 0.000001000.00000 149 D70 0.01163 0.01448 0.000001000.00000 150 D71 0.01936 0.02876 0.000001000.00000 151 D72 0.04436 -0.02542 0.000001000.00000 152 D73 -0.01434 0.04474 0.000001000.00000 153 D74 -0.00763 -0.00236 0.000001000.00000 154 D75 -0.18878 0.15917 0.000001000.00000 155 D76 -0.02311 0.02877 0.000001000.00000 156 D77 -0.01640 -0.01833 0.000001000.00000 157 D78 -0.19755 0.14320 0.000001000.00000 158 D79 0.04966 -0.00249 0.000001000.00000 159 D80 -0.13150 0.15905 0.000001000.00000 160 D81 -0.09679 -0.08176 0.000001000.00000 161 D82 -0.11194 -0.05607 0.000001000.00000 162 D83 -0.10896 -0.06207 0.000001000.00000 163 D84 0.06357 0.00764 0.000001000.00000 164 D85 0.07632 -0.04834 0.000001000.00000 165 D86 0.07052 -0.02569 0.000001000.00000 166 D87 0.04187 0.04761 0.000001000.00000 167 D88 0.05462 -0.00837 0.000001000.00000 168 D89 0.04882 0.01428 0.000001000.00000 169 D90 0.05400 0.01780 0.000001000.00000 170 D91 0.06675 -0.03817 0.000001000.00000 171 D92 0.06094 -0.01552 0.000001000.00000 172 D93 0.03826 0.11352 0.000001000.00000 173 D94 0.05444 0.05874 0.000001000.00000 174 D95 0.04236 0.10045 0.000001000.00000 RFO step: Lambda0=6.481155142D-05 Lambda=-1.49072939D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00834630 RMS(Int)= 0.00005383 Iteration 2 RMS(Cart)= 0.00005975 RMS(Int)= 0.00001814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59205 0.00016 0.00000 -0.00236 -0.00236 2.58969 R2 4.27477 -0.00120 0.00000 -0.00309 -0.00309 4.27168 R3 2.86992 0.00042 0.00000 0.00061 0.00062 2.87054 R4 2.02997 -0.00015 0.00000 -0.00035 -0.00035 2.02962 R5 2.63979 -0.00174 0.00000 0.00050 0.00050 2.64029 R6 2.02771 0.00006 0.00000 0.00021 0.00021 2.02792 R7 2.59091 0.00111 0.00000 -0.00159 -0.00159 2.58932 R8 2.02771 0.00010 0.00000 0.00023 0.00023 2.02794 R9 4.23291 -0.00108 0.00000 0.03149 0.03149 4.26440 R10 2.86854 0.00113 0.00000 0.00220 0.00220 2.87074 R11 2.02990 -0.00013 0.00000 -0.00035 -0.00035 2.02954 R12 2.80246 -0.00044 0.00000 -0.00275 -0.00274 2.79972 R13 2.59993 -0.00050 0.00000 -0.00343 -0.00342 2.59651 R14 2.00900 0.00033 0.00000 0.00029 0.00029 2.00929 R15 2.63560 -0.00006 0.00000 0.00175 0.00173 2.63733 R16 2.25099 -0.00020 0.00000 0.00000 0.00000 2.25099 R17 2.63743 -0.00004 0.00000 -0.00082 -0.00083 2.63659 R18 2.79949 0.00014 0.00000 0.00139 0.00136 2.80085 R19 2.25083 0.00013 0.00000 0.00015 0.00015 2.25098 R20 4.56125 -0.00031 0.00000 0.03623 0.03623 4.59748 R21 2.00941 0.00001 0.00000 -0.00017 -0.00017 2.00924 R22 2.95014 -0.00178 0.00000 -0.00507 -0.00507 2.94507 R23 2.03706 0.00033 0.00000 0.00109 0.00112 2.03818 R24 2.04943 0.00013 0.00000 0.00041 0.00041 2.04985 R25 2.04007 -0.00021 0.00000 -0.00089 -0.00089 2.03918 R26 2.04954 0.00018 0.00000 0.00051 0.00051 2.05005 A1 1.64586 -0.00004 0.00000 -0.00112 -0.00112 1.64474 A2 2.08948 0.00024 0.00000 -0.00119 -0.00120 2.08828 A3 2.09410 -0.00020 0.00000 0.00005 0.00003 2.09413 A4 1.71035 0.00026 0.00000 0.00840 0.00838 1.71874 A5 1.72488 -0.00016 0.00000 -0.00758 -0.00757 1.71732 A6 2.02270 -0.00006 0.00000 0.00128 0.00130 2.02401 A7 2.07808 -0.00005 0.00000 -0.00101 -0.00102 2.07705 A8 2.09515 0.00008 0.00000 0.00068 0.00068 2.09583 A9 2.08501 -0.00006 0.00000 -0.00122 -0.00122 2.08379 A10 2.07587 -0.00021 0.00000 0.00034 0.00033 2.07620 A11 2.08521 -0.00009 0.00000 -0.00140 -0.00139 2.08382 A12 2.09570 0.00029 0.00000 0.00068 0.00069 2.09639 A13 1.65151 -0.00020 0.00000 -0.00583 -0.00580 1.64571 A14 2.08175 0.00013 0.00000 0.00539 0.00534 2.08709 A15 2.09600 -0.00009 0.00000 -0.00066 -0.00069 2.09531 A16 1.72637 0.00034 0.00000 -0.00523 -0.00524 1.72114 A17 1.71629 -0.00008 0.00000 -0.00092 -0.00091 1.71538 A18 2.02300 -0.00006 0.00000 0.00043 0.00043 2.02343 A19 1.69370 -0.00026 0.00000 -0.00648 -0.00649 1.68721 A20 1.88122 -0.00009 0.00000 -0.00520 -0.00522 1.87600 A21 1.57611 0.00035 0.00000 -0.00062 -0.00059 1.57552 A22 1.88528 -0.00021 0.00000 -0.00007 -0.00010 1.88518 A23 2.08523 0.00017 0.00000 0.00324 0.00321 2.08844 A24 2.20660 0.00003 0.00000 0.00270 0.00268 2.20928 A25 1.86054 0.00058 0.00000 0.00074 0.00075 1.86130 A26 2.28759 -0.00020 0.00000 0.00018 0.00017 2.28776 A27 2.13492 -0.00038 0.00000 -0.00095 -0.00095 2.13397 A28 1.92556 -0.00060 0.00000 -0.00107 -0.00107 1.92450 A29 1.86230 0.00014 0.00000 -0.00123 -0.00123 1.86106 A30 2.13379 -0.00040 0.00000 0.00084 0.00082 2.13461 A31 1.45999 -0.00038 0.00000 -0.00107 -0.00106 1.45893 A32 2.28703 0.00025 0.00000 0.00033 0.00034 2.28737 A33 1.64986 0.00030 0.00000 0.00677 0.00673 1.65659 A34 1.57876 -0.00025 0.00000 -0.00961 -0.00959 1.56917 A35 1.86987 -0.00004 0.00000 0.00324 0.00324 1.87311 A36 1.69840 -0.00013 0.00000 -0.00637 -0.00640 1.69201 A37 1.57756 0.00017 0.00000 0.00023 0.00024 1.57779 A38 1.88350 0.00007 0.00000 0.00120 0.00121 1.88471 A39 2.20885 -0.00008 0.00000 0.00005 0.00004 2.20889 A40 2.08759 0.00000 0.00000 -0.00019 -0.00019 2.08740 A41 1.96239 0.00021 0.00000 0.00224 0.00216 1.96456 A42 1.93867 0.00007 0.00000 0.00409 0.00412 1.94279 A43 1.85383 0.00016 0.00000 -0.00163 -0.00162 1.85221 A44 1.94988 -0.00017 0.00000 -0.00094 -0.00092 1.94895 A45 1.89817 -0.00029 0.00000 -0.00455 -0.00452 1.89365 A46 1.85460 0.00000 0.00000 0.00038 0.00036 1.85495 A47 1.96686 -0.00041 0.00000 -0.00151 -0.00159 1.96527 A48 1.94096 0.00046 0.00000 0.00419 0.00421 1.94517 A49 1.84373 0.00068 0.00000 0.00642 0.00644 1.85017 A50 1.94967 -0.00013 0.00000 -0.00115 -0.00113 1.94855 A51 1.89858 -0.00043 0.00000 -0.00567 -0.00564 1.89293 A52 1.85703 -0.00013 0.00000 -0.00221 -0.00225 1.85478 A53 1.87922 -0.00038 0.00000 -0.01921 -0.01917 1.86005 D1 -1.16684 -0.00022 0.00000 -0.00867 -0.00867 -1.17551 D2 1.73542 -0.00033 0.00000 -0.01611 -0.01610 1.71932 D3 0.60894 0.00011 0.00000 0.00024 0.00021 0.60916 D4 -2.77198 -0.00001 0.00000 -0.00720 -0.00722 -2.77920 D5 -2.96056 0.00003 0.00000 0.00089 0.00087 -2.95969 D6 -0.05830 -0.00008 0.00000 -0.00655 -0.00656 -0.06486 D7 1.00887 0.00016 0.00000 0.00097 0.00096 1.00983 D8 2.95235 0.00018 0.00000 0.00066 0.00065 2.95300 D9 -1.23757 0.00019 0.00000 -0.00001 -0.00002 -1.23759 D10 -1.10012 -0.00011 0.00000 0.00098 0.00098 -1.09914 D11 0.84337 -0.00010 0.00000 0.00068 0.00067 0.84403 D12 2.93663 -0.00009 0.00000 0.00000 0.00000 2.93663 D13 3.12516 -0.00008 0.00000 -0.00062 -0.00061 3.12455 D14 -1.21454 -0.00006 0.00000 -0.00092 -0.00092 -1.21546 D15 0.87872 -0.00005 0.00000 -0.00160 -0.00159 0.87713 D16 -0.55437 -0.00023 0.00000 -0.01507 -0.01509 -0.56945 D17 -2.75403 -0.00023 0.00000 -0.01880 -0.01883 -2.77286 D18 1.51982 -0.00036 0.00000 -0.02039 -0.02040 1.49942 D19 1.18460 -0.00006 0.00000 -0.01161 -0.01164 1.17296 D20 -1.01506 -0.00006 0.00000 -0.01534 -0.01538 -1.03044 D21 -3.02440 -0.00019 0.00000 -0.01693 -0.01695 -3.04135 D22 2.99824 -0.00012 0.00000 -0.01544 -0.01545 2.98279 D23 0.79858 -0.00012 0.00000 -0.01917 -0.01919 0.77939 D24 -1.21076 -0.00025 0.00000 -0.02075 -0.02076 -1.23152 D25 -0.00382 0.00005 0.00000 0.00291 0.00292 -0.00090 D26 2.89326 0.00007 0.00000 0.00129 0.00130 2.89456 D27 -2.90749 0.00015 0.00000 0.01005 0.01004 -2.89745 D28 -0.01041 0.00017 0.00000 0.00843 0.00842 -0.00199 D29 1.17917 0.00018 0.00000 -0.00171 -0.00172 1.17745 D30 -0.61710 -0.00013 0.00000 0.00671 0.00674 -0.61036 D31 2.96665 -0.00005 0.00000 -0.00648 -0.00647 2.96018 D32 -1.71640 0.00021 0.00000 0.00023 0.00021 -1.71619 D33 2.77051 -0.00009 0.00000 0.00865 0.00867 2.77918 D34 0.07108 -0.00002 0.00000 -0.00455 -0.00454 0.06654 D35 -2.95173 0.00010 0.00000 0.00068 0.00066 -2.95108 D36 -1.00521 -0.00026 0.00000 -0.00330 -0.00330 -1.00851 D37 1.24115 -0.00010 0.00000 -0.00201 -0.00201 1.23914 D38 -0.84658 0.00025 0.00000 0.00390 0.00388 -0.84270 D39 1.09994 -0.00011 0.00000 -0.00007 -0.00007 1.09987 D40 -2.93687 0.00005 0.00000 0.00122 0.00121 -2.93566 D41 1.21351 0.00025 0.00000 0.00281 0.00280 1.21631 D42 -3.12315 -0.00011 0.00000 -0.00116 -0.00116 -3.12431 D43 -0.87678 0.00005 0.00000 0.00013 0.00013 -0.87666 D44 0.59834 0.00002 0.00000 -0.02085 -0.02086 0.57749 D45 2.80306 -0.00012 0.00000 -0.02022 -0.02024 2.78282 D46 -1.47245 0.00034 0.00000 -0.01718 -0.01718 -1.48963 D47 -1.15496 0.00001 0.00000 -0.01228 -0.01226 -1.16722 D48 1.04976 -0.00012 0.00000 -0.01164 -0.01165 1.03812 D49 3.05744 0.00033 0.00000 -0.00861 -0.00858 3.04885 D50 -2.96745 -0.00006 0.00000 -0.00853 -0.00852 -2.97597 D51 -0.76273 -0.00020 0.00000 -0.00790 -0.00790 -0.77063 D52 1.24494 0.00026 0.00000 -0.00486 -0.00484 1.24011 D53 1.87710 -0.00027 0.00000 -0.00870 -0.00872 1.86838 D54 -1.24711 -0.00008 0.00000 -0.00688 -0.00688 -1.25399 D55 -0.06608 -0.00001 0.00000 -0.00047 -0.00048 -0.06656 D56 3.09290 0.00018 0.00000 0.00135 0.00135 3.09425 D57 -2.75926 0.00002 0.00000 -0.01261 -0.01263 -2.77189 D58 0.39973 0.00021 0.00000 -0.01079 -0.01080 0.38893 D59 -0.00349 0.00018 0.00000 0.00238 0.00236 -0.00113 D60 -1.81629 0.00032 0.00000 0.00774 0.00774 -1.80854 D61 1.80702 0.00034 0.00000 0.00542 0.00542 1.81244 D62 1.80940 -0.00024 0.00000 -0.00712 -0.00714 1.80225 D63 -0.00339 -0.00010 0.00000 -0.00176 -0.00176 -0.00516 D64 -2.66327 -0.00008 0.00000 -0.00408 -0.00408 -2.66735 D65 -1.82046 -0.00023 0.00000 0.00619 0.00618 -1.81428 D66 2.64994 -0.00010 0.00000 0.01155 0.01156 2.66150 D67 -0.00994 -0.00008 0.00000 0.00924 0.00924 -0.00070 D68 0.11377 0.00009 0.00000 0.00269 0.00270 0.11647 D69 -3.04333 -0.00008 0.00000 0.00108 0.00108 -3.04225 D70 -0.11594 -0.00012 0.00000 -0.00358 -0.00358 -0.11953 D71 3.03683 0.00017 0.00000 0.00179 0.00180 3.03863 D72 -1.73634 -0.00031 0.00000 -0.01048 -0.01045 -1.74679 D73 -1.86061 0.00025 0.00000 0.00211 0.00212 -1.85850 D74 0.07167 0.00017 0.00000 0.00341 0.00341 0.07509 D75 2.77093 0.00013 0.00000 0.00557 0.00558 2.77651 D76 1.26844 -0.00009 0.00000 -0.00391 -0.00391 1.26453 D77 -3.08246 -0.00016 0.00000 -0.00261 -0.00261 -3.08507 D78 -0.38320 -0.00021 0.00000 -0.00044 -0.00044 -0.38364 D79 1.55030 -0.00013 0.00000 0.00422 0.00421 1.55451 D80 -2.03363 -0.00017 0.00000 0.00638 0.00638 -2.02725 D81 1.77757 0.00014 0.00000 -0.00669 -0.00668 1.77089 D82 -0.07833 0.00004 0.00000 -0.00477 -0.00476 -0.08309 D83 -2.36895 -0.00021 0.00000 -0.00456 -0.00454 -2.37349 D84 -0.02854 0.00007 0.00000 0.02340 0.02338 -0.00516 D85 -2.22858 -0.00011 0.00000 0.01989 0.01990 -2.20868 D86 2.00991 0.00040 0.00000 0.02680 0.02679 2.03670 D87 2.16505 0.00021 0.00000 0.02989 0.02987 2.19492 D88 -0.03499 0.00003 0.00000 0.02639 0.02639 -0.00860 D89 -2.07968 0.00053 0.00000 0.03329 0.03328 -2.04640 D90 -2.07656 -0.00007 0.00000 0.02699 0.02698 -2.04957 D91 2.00659 -0.00025 0.00000 0.02349 0.02350 2.03009 D92 -0.03810 0.00026 0.00000 0.03039 0.03039 -0.00771 D93 0.76825 -0.00028 0.00000 0.00412 0.00409 0.77234 D94 -1.43834 -0.00049 0.00000 -0.00132 -0.00129 -1.43963 D95 2.77710 -0.00005 0.00000 0.00446 0.00445 2.78156 Item Value Threshold Converged? Maximum Force 0.001780 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.046402 0.001800 NO RMS Displacement 0.008348 0.001200 NO Predicted change in Energy=-4.315699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418184 0.761977 -0.551598 2 6 0 0.028417 0.107629 0.587662 3 6 0 -0.067351 -1.286147 0.569328 4 6 0 0.230483 -1.956409 -0.588046 5 6 0 2.424803 -1.433459 -0.526178 6 6 0 2.750684 -1.896312 -1.895318 7 8 0 2.947752 -0.751042 -2.668150 8 6 0 2.920274 0.386976 -1.861419 9 6 0 2.522242 -0.063045 -0.506499 10 6 0 -0.003878 0.224908 -1.908379 11 6 0 -0.115145 -1.329455 -1.927909 12 1 0 0.659064 1.807973 -0.514076 13 1 0 0.020713 0.623748 1.528497 14 1 0 -0.145398 -1.820978 1.496416 15 1 0 0.326071 -3.026109 -0.580706 16 1 0 2.563303 -2.090493 0.298241 17 8 0 2.832802 -2.993454 -2.351853 18 8 0 3.167931 1.472846 -2.283830 19 1 0 2.750060 0.543654 0.336412 20 1 0 0.642377 0.587754 -2.691950 21 1 0 -0.985275 0.642702 -2.105739 22 1 0 0.467882 -1.760195 -2.727265 23 1 0 -1.147502 -1.597423 -2.126170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370402 0.000000 3 C 2.384749 1.397182 0.000000 4 C 2.725102 2.383982 1.370208 0.000000 5 C 2.974408 3.059127 2.726291 2.256622 0.000000 6 C 3.783205 4.194247 3.793165 2.839716 1.481545 7 O 3.628737 4.456472 4.456281 3.628125 2.308076 8 C 2.848984 3.799852 4.199259 3.787863 2.311351 9 C 2.260476 2.728641 3.059308 2.973824 1.374014 10 C 1.519024 2.499003 2.902817 2.560536 3.249485 11 C 2.559836 2.900675 2.498070 1.519132 2.902930 12 H 1.074029 2.121959 3.357829 3.789422 3.691187 13 H 2.122236 1.073131 2.139032 3.343795 3.772723 14 H 3.344195 2.139058 1.073140 2.122407 3.293477 15 H 3.789317 3.357677 2.122457 1.073988 2.635182 16 H 3.668835 3.367663 2.764200 2.499107 1.063270 17 O 4.813997 5.110973 4.456353 3.310369 2.435804 18 O 3.326720 4.468314 5.120507 4.823284 3.476806 19 H 2.504770 2.767777 3.367525 3.667861 2.181473 20 H 2.159102 3.370953 3.827682 3.326986 3.457299 21 H 2.097446 2.927163 3.423306 3.246049 4.293494 22 H 3.331269 3.830227 3.373236 2.161276 2.963289 23 H 3.239972 3.413923 2.920501 2.096077 3.917680 6 7 8 9 10 6 C 0.000000 7 O 1.395617 0.000000 8 C 2.289828 1.395226 0.000000 9 C 2.311249 2.308059 1.482147 0.000000 10 C 3.476688 3.200289 2.929016 2.903354 0.000000 11 C 2.921535 3.203725 3.487739 3.252692 1.558463 12 H 4.472631 4.052985 2.991260 2.640492 2.211259 13 H 5.052322 5.298061 4.467107 3.297050 3.460028 14 H 4.460586 5.296787 5.054549 3.770715 3.974708 15 H 2.980503 4.050502 4.474289 3.688958 3.527137 16 H 2.210095 3.277409 3.305967 2.181705 4.101302 17 O 1.191171 2.267525 3.416941 3.476935 4.312920 18 O 3.417054 2.267566 1.191166 2.436140 3.429093 19 H 3.306668 3.277608 2.209973 1.063242 3.567192 20 H 3.354127 2.666027 2.432881 2.955272 1.078557 21 H 4.521976 4.210408 3.921531 3.918969 1.084732 22 H 2.433485 2.677992 3.372575 3.468791 2.198583 23 H 3.916437 4.216777 4.533733 4.294725 2.162452 11 12 13 14 15 11 C 0.000000 12 H 3.527290 0.000000 13 H 3.972431 2.445810 0.000000 14 H 3.459554 4.225934 2.450572 0.000000 15 H 2.210942 4.845995 4.226516 2.447255 0.000000 16 H 3.564970 4.414071 3.917320 2.974109 2.579367 17 O 3.411600 5.581780 6.004091 5.005352 3.069484 18 O 4.331068 3.088487 5.015953 6.009798 5.587252 19 H 4.104276 2.587296 2.979399 3.914175 4.411352 20 H 2.198474 2.496467 4.266139 4.895405 4.197310 21 H 2.162904 2.568092 3.770948 4.444169 4.183961 22 H 1.079086 4.203163 4.898434 4.268406 2.496070 23 H 1.084839 4.178426 4.433387 3.765278 2.569245 16 17 18 19 20 16 H 0.000000 17 O 2.812644 0.000000 18 O 4.441852 4.479372 0.000000 19 H 2.641035 4.443506 2.811348 0.000000 20 H 4.450193 4.211732 2.707097 3.689885 0.000000 21 H 5.083492 5.278250 4.239101 4.463927 1.730871 22 H 3.695075 2.693457 4.235499 4.461185 2.354690 23 H 4.459929 4.224057 5.298524 5.083257 2.880758 21 22 23 21 H 0.000000 22 H 2.876087 0.000000 23 H 2.246084 1.731264 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370684 1.368784 0.112384 2 6 0 2.297140 0.712185 -0.654792 3 6 0 2.302955 -0.684965 -0.662221 4 6 0 1.382404 -1.356259 0.098976 5 6 0 -0.381586 -0.684118 -1.137514 6 6 0 -1.433565 -1.150821 -0.204505 7 8 0 -1.974152 -0.010369 0.391214 8 6 0 -1.451493 1.138936 -0.202572 9 6 0 -0.389107 0.689869 -1.133395 10 6 0 0.943284 0.777415 1.444692 11 6 0 0.953985 -0.780997 1.438115 12 1 0 1.239169 2.429282 0.004743 13 1 0 2.849497 1.245162 -1.404757 14 1 0 2.858188 -1.205354 -1.418885 15 1 0 1.258344 -2.416621 -0.018031 16 1 0 -0.068757 -1.313711 -1.935195 17 8 0 -1.805274 -2.248683 0.070124 18 8 0 -1.842213 2.230536 0.070600 19 1 0 -0.082577 1.327276 -1.927269 20 1 0 -0.011939 1.167756 1.758490 21 1 0 1.667697 1.123477 2.174152 22 1 0 0.006329 -1.186862 1.756938 23 1 0 1.688957 -1.122457 2.159292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2029865 0.8974430 0.6842088 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7468657564 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000621 -0.000410 0.000621 Ang= 0.11 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603574555 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324272 -0.000042562 -0.000271112 2 6 -0.000175508 -0.000163143 0.000085326 3 6 -0.000075559 0.000413019 0.000125167 4 6 0.000414478 -0.000148058 -0.000638611 5 6 -0.000465202 0.000031216 0.000293282 6 6 -0.000000510 0.000333491 0.000157723 7 8 -0.000024093 -0.000163755 -0.000598679 8 6 -0.000691792 -0.000137918 0.000646726 9 6 -0.000075880 -0.000007440 0.000116343 10 6 0.000167052 0.000022839 0.000311293 11 6 -0.000198923 0.000015594 -0.000010852 12 1 0.000112160 -0.000040195 -0.000032957 13 1 0.000081055 0.000008451 0.000003207 14 1 -0.000014787 -0.000027136 -0.000022805 15 1 0.000067002 -0.000002669 0.000042131 16 1 0.000180755 0.000032372 0.000054437 17 8 -0.000030038 0.000180343 -0.000113934 18 8 -0.000103505 -0.000226296 -0.000195406 19 1 0.000098662 -0.000039104 0.000114773 20 1 0.000196540 0.000082899 -0.000350769 21 1 0.000041677 0.000145114 0.000130444 22 1 0.000101079 -0.000114107 0.000132581 23 1 0.000071068 -0.000152955 0.000021692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691792 RMS 0.000224571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371911 RMS 0.000111453 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 19 20 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 --- -0.02866 0.00010 0.00311 0.01130 0.01854 Eigenvalues --- 0.02035 0.02273 0.02306 0.02399 0.02991 Eigenvalues --- 0.03185 0.03581 0.03690 0.03870 0.04270 Eigenvalues --- 0.04479 0.04859 0.05033 0.05240 0.05839 Eigenvalues --- 0.06492 0.07104 0.07153 0.07437 0.07805 Eigenvalues --- 0.08648 0.08811 0.09203 0.09940 0.10365 Eigenvalues --- 0.11113 0.11590 0.12408 0.13967 0.15371 Eigenvalues --- 0.15662 0.17762 0.19065 0.21743 0.23316 Eigenvalues --- 0.24539 0.26099 0.26790 0.28972 0.30572 Eigenvalues --- 0.33804 0.35413 0.35619 0.35729 0.36420 Eigenvalues --- 0.36425 0.36870 0.36968 0.36969 0.37010 Eigenvalues --- 0.38141 0.40180 0.41976 0.43793 0.44458 Eigenvalues --- 0.45619 1.11245 1.114061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.51904 0.40576 0.21280 -0.19030 -0.17738 D80 D75 D3 D78 D23 1 0.17107 0.15664 -0.14290 0.14263 -0.13276 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07369 -0.07346 -0.00044 -0.02866 2 R2 -0.29278 0.51904 0.00012 0.00010 3 R3 0.01625 -0.01802 0.00011 0.00311 4 R4 0.00275 0.00050 -0.00006 0.01130 5 R5 -0.04689 0.07720 0.00000 0.01854 6 R6 -0.00083 0.00087 0.00003 0.02035 7 R7 0.07229 -0.07355 0.00003 0.02273 8 R8 -0.00082 0.00097 0.00006 0.02306 9 R9 -0.32904 0.40576 -0.00003 0.02399 10 R10 0.02011 -0.01100 -0.00002 0.02991 11 R11 0.00275 -0.00143 0.00014 0.03185 12 R12 0.00527 -0.00390 -0.00001 0.03581 13 R13 0.07763 -0.05909 -0.00017 0.03690 14 R14 0.00786 -0.00453 0.00006 0.03870 15 R15 -0.01210 -0.00360 -0.00013 0.04270 16 R16 -0.00015 0.00304 0.00003 0.04479 17 R17 -0.00117 0.00930 -0.00021 0.04859 18 R18 0.01102 -0.02099 0.00006 0.05033 19 R19 -0.00011 0.00315 -0.00002 0.05240 20 R20 0.23127 0.21280 -0.00028 0.05839 21 R21 0.00787 -0.00661 -0.00011 0.06492 22 R22 0.00946 0.01403 -0.00006 0.07104 23 R23 0.01098 0.00453 -0.00012 0.07153 24 R24 -0.00134 0.00153 -0.00004 0.07437 25 R25 0.00133 0.00041 -0.00027 0.07805 26 R26 -0.00204 0.00060 -0.00019 0.08648 27 A1 0.05885 -0.06911 0.00030 0.08811 28 A2 -0.04364 0.03344 0.00005 0.09203 29 A3 -0.01408 0.01200 -0.00027 0.09940 30 A4 0.07423 -0.04063 -0.00041 0.10365 31 A5 0.02913 -0.05392 -0.00035 0.11113 32 A6 -0.00961 0.02248 -0.00007 0.11590 33 A7 -0.01690 0.01823 -0.00024 0.12408 34 A8 0.00422 -0.00655 -0.00025 0.13967 35 A9 0.02349 -0.01865 -0.00010 0.15371 36 A10 -0.01871 0.01740 -0.00008 0.15662 37 A11 0.02415 -0.01996 0.00020 0.17762 38 A12 0.00398 -0.00803 0.00010 0.19065 39 A13 0.06272 -0.03414 0.00038 0.21743 40 A14 -0.03884 0.01934 -0.00033 0.23316 41 A15 -0.01667 0.00860 0.00012 0.24539 42 A16 0.04411 -0.02898 -0.00005 0.26099 43 A17 0.04166 -0.06432 -0.00036 0.26790 44 A18 -0.00652 0.02482 0.00032 0.28972 45 A19 0.03337 -0.06607 -0.00013 0.30572 46 A20 0.02415 -0.00270 -0.00034 0.33804 47 A21 0.10799 -0.04850 -0.00003 0.35413 48 A22 -0.00464 0.02295 0.00001 0.35619 49 A23 -0.02213 0.00030 -0.00001 0.35729 50 A24 -0.05468 0.03052 -0.00002 0.36420 51 A25 0.00293 -0.02751 0.00000 0.36425 52 A26 -0.00404 -0.00408 0.00000 0.36870 53 A27 0.00104 0.03126 -0.00002 0.36968 54 A28 0.01714 0.01344 -0.00001 0.36969 55 A29 0.00721 -0.01670 0.00013 0.37010 56 A30 -0.01018 0.00731 0.00015 0.38141 57 A31 0.06914 0.00277 -0.00003 0.40180 58 A32 0.00285 0.00917 0.00018 0.41976 59 A33 -0.05211 0.04287 0.00001 0.43793 60 A34 -0.01497 -0.05059 0.00023 0.44458 61 A35 -0.01148 -0.02944 -0.00039 0.45619 62 A36 0.06132 -0.05339 -0.00004 1.11245 63 A37 0.12256 -0.08101 -0.00021 1.11406 64 A38 -0.02079 0.01148 0.000001000.00000 65 A39 -0.04868 0.03209 0.000001000.00000 66 A40 -0.01469 0.03685 0.000001000.00000 67 A41 -0.02124 0.01528 0.000001000.00000 68 A42 -0.03157 -0.01752 0.000001000.00000 69 A43 0.02133 0.00875 0.000001000.00000 70 A44 0.04564 0.05859 0.000001000.00000 71 A45 -0.00546 -0.04152 0.000001000.00000 72 A46 -0.00870 -0.03046 0.000001000.00000 73 A47 -0.00889 0.01630 0.000001000.00000 74 A48 -0.00832 0.02530 0.000001000.00000 75 A49 0.00968 -0.02402 0.000001000.00000 76 A50 0.00615 0.00904 0.000001000.00000 77 A51 -0.00061 -0.02665 0.000001000.00000 78 A52 0.00314 -0.00506 0.000001000.00000 79 A53 -0.08728 0.00736 0.000001000.00000 80 D1 0.02488 -0.06076 0.000001000.00000 81 D2 0.07760 -0.09523 0.000001000.00000 82 D3 0.13809 -0.14290 0.000001000.00000 83 D4 0.19081 -0.17738 0.000001000.00000 84 D5 -0.04212 0.04193 0.000001000.00000 85 D6 0.01060 0.00745 0.000001000.00000 86 D7 -0.01531 0.01538 0.000001000.00000 87 D8 -0.01716 -0.00011 0.000001000.00000 88 D9 -0.00950 0.02125 0.000001000.00000 89 D10 0.00365 0.00324 0.000001000.00000 90 D11 0.00179 -0.01225 0.000001000.00000 91 D12 0.00945 0.00911 0.000001000.00000 92 D13 -0.01185 0.00319 0.000001000.00000 93 D14 -0.01370 -0.01230 0.000001000.00000 94 D15 -0.00605 0.00906 0.000001000.00000 95 D16 -0.17255 0.11874 0.000001000.00000 96 D17 -0.19163 0.04225 0.000001000.00000 97 D18 -0.17753 0.08221 0.000001000.00000 98 D19 -0.06936 0.02121 0.000001000.00000 99 D20 -0.08844 -0.05529 0.000001000.00000 100 D21 -0.07435 -0.01533 0.000001000.00000 101 D22 0.00129 -0.05626 0.000001000.00000 102 D23 -0.01780 -0.13276 0.000001000.00000 103 D24 -0.00370 -0.09279 0.000001000.00000 104 D25 0.02339 0.04092 0.000001000.00000 105 D26 0.06640 -0.00799 0.000001000.00000 106 D27 -0.02625 0.07347 0.000001000.00000 107 D28 0.01676 0.02455 0.000001000.00000 108 D29 -0.05573 0.03140 0.000001000.00000 109 D30 -0.13687 0.08174 0.000001000.00000 110 D31 0.02791 -0.06306 0.000001000.00000 111 D32 -0.10192 0.08235 0.000001000.00000 112 D33 -0.18306 0.13269 0.000001000.00000 113 D34 -0.01828 -0.01211 0.000001000.00000 114 D35 -0.01347 0.00311 0.000001000.00000 115 D36 0.00033 0.00181 0.000001000.00000 116 D37 -0.00842 0.01429 0.000001000.00000 117 D38 -0.03165 0.01027 0.000001000.00000 118 D39 -0.01784 0.00897 0.000001000.00000 119 D40 -0.02659 0.02145 0.000001000.00000 120 D41 -0.01724 0.01298 0.000001000.00000 121 D42 -0.00344 0.01169 0.000001000.00000 122 D43 -0.01219 0.02417 0.000001000.00000 123 D44 0.08628 -0.09318 0.000001000.00000 124 D45 0.08077 -0.04771 0.000001000.00000 125 D46 0.08583 -0.05468 0.000001000.00000 126 D47 -0.00432 -0.04041 0.000001000.00000 127 D48 -0.00983 0.00506 0.000001000.00000 128 D49 -0.00477 -0.00191 0.000001000.00000 129 D50 -0.07394 0.04202 0.000001000.00000 130 D51 -0.07945 0.08750 0.000001000.00000 131 D52 -0.07439 0.08053 0.000001000.00000 132 D53 0.04716 -0.00227 0.000001000.00000 133 D54 0.05129 0.01756 0.000001000.00000 134 D55 0.00913 0.02087 0.000001000.00000 135 D56 0.01325 0.04070 0.000001000.00000 136 D57 0.18843 -0.09683 0.000001000.00000 137 D58 0.19255 -0.07701 0.000001000.00000 138 D59 0.00976 -0.00665 0.000001000.00000 139 D60 -0.04620 0.06086 0.000001000.00000 140 D61 0.14018 -0.12405 0.000001000.00000 141 D62 0.05533 -0.07290 0.000001000.00000 142 D63 -0.00064 -0.00539 0.000001000.00000 143 D64 0.18574 -0.19030 0.000001000.00000 144 D65 -0.12804 0.04535 0.000001000.00000 145 D66 -0.18400 0.11286 0.000001000.00000 146 D67 0.00238 -0.07205 0.000001000.00000 147 D68 -0.01299 -0.02918 0.000001000.00000 148 D69 -0.01674 -0.04726 0.000001000.00000 149 D70 0.01208 0.02516 0.000001000.00000 150 D71 0.01899 0.03760 0.000001000.00000 151 D72 0.04714 -0.02218 0.000001000.00000 152 D73 -0.01470 0.03770 0.000001000.00000 153 D74 -0.00825 -0.01224 0.000001000.00000 154 D75 -0.19018 0.15664 0.000001000.00000 155 D76 -0.02260 0.02369 0.000001000.00000 156 D77 -0.01615 -0.02625 0.000001000.00000 157 D78 -0.19809 0.14263 0.000001000.00000 158 D79 0.04923 0.00219 0.000001000.00000 159 D80 -0.13270 0.17107 0.000001000.00000 160 D81 -0.09474 -0.08899 0.000001000.00000 161 D82 -0.11073 -0.06837 0.000001000.00000 162 D83 -0.10809 -0.07503 0.000001000.00000 163 D84 0.05952 -0.00563 0.000001000.00000 164 D85 0.07284 -0.05994 0.000001000.00000 165 D86 0.06585 -0.04263 0.000001000.00000 166 D87 0.03692 0.03004 0.000001000.00000 167 D88 0.05023 -0.02427 0.000001000.00000 168 D89 0.04324 -0.00696 0.000001000.00000 169 D90 0.04922 0.00110 0.000001000.00000 170 D91 0.06253 -0.05321 0.000001000.00000 171 D92 0.05555 -0.03591 0.000001000.00000 172 D93 0.03616 0.12301 0.000001000.00000 173 D94 0.05353 0.07055 0.000001000.00000 174 D95 0.04057 0.10724 0.000001000.00000 RFO step: Lambda0=6.672483492D-06 Lambda=-9.64210450D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05242859 RMS(Int)= 0.00164592 Iteration 2 RMS(Cart)= 0.00199831 RMS(Int)= 0.00056984 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00056984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58969 0.00007 0.00000 -0.00021 -0.00003 2.58966 R2 4.27168 -0.00032 0.00000 -0.04156 -0.04190 4.22978 R3 2.87054 -0.00006 0.00000 -0.00160 -0.00218 2.86836 R4 2.02962 -0.00002 0.00000 -0.00008 -0.00008 2.02954 R5 2.64029 -0.00014 0.00000 0.00317 0.00381 2.64410 R6 2.02792 0.00001 0.00000 0.00006 0.00006 2.02798 R7 2.58932 0.00026 0.00000 -0.00110 -0.00066 2.58866 R8 2.02794 -0.00001 0.00000 -0.00036 -0.00036 2.02758 R9 4.26440 -0.00037 0.00000 0.05126 0.05090 4.31530 R10 2.87074 -0.00021 0.00000 -0.00687 -0.00658 2.86416 R11 2.02954 0.00001 0.00000 0.00061 0.00061 2.03015 R12 2.79972 0.00006 0.00000 -0.00282 -0.00323 2.79648 R13 2.59651 -0.00028 0.00000 -0.00482 -0.00514 2.59137 R14 2.00929 0.00005 0.00000 -0.00059 -0.00059 2.00870 R15 2.63733 -0.00018 0.00000 0.00224 0.00185 2.63919 R16 2.25099 -0.00012 0.00000 -0.00078 -0.00078 2.25021 R17 2.63659 0.00009 0.00000 -0.00378 -0.00365 2.63294 R18 2.80085 -0.00014 0.00000 0.00417 0.00421 2.80506 R19 2.25098 -0.00016 0.00000 -0.00080 -0.00080 2.25018 R20 4.59748 -0.00037 0.00000 0.06836 0.06884 4.66632 R21 2.00924 0.00009 0.00000 0.00132 0.00132 2.01056 R22 2.94507 0.00021 0.00000 0.01084 0.01066 2.95572 R23 2.03818 0.00011 0.00000 0.00202 0.00269 2.04087 R24 2.04985 -0.00001 0.00000 -0.00021 -0.00021 2.04964 R25 2.03918 0.00000 0.00000 -0.00056 -0.00056 2.03862 R26 2.05005 -0.00003 0.00000 -0.00115 -0.00115 2.04890 A1 1.64474 -0.00007 0.00000 0.01213 0.01251 1.65725 A2 2.08828 0.00000 0.00000 -0.01619 -0.01652 2.07176 A3 2.09413 0.00002 0.00000 0.00399 0.00417 2.09829 A4 1.71874 0.00007 0.00000 0.01966 0.01877 1.73751 A5 1.71732 0.00000 0.00000 -0.00644 -0.00598 1.71133 A6 2.02401 -0.00002 0.00000 0.00161 0.00149 2.02550 A7 2.07705 -0.00003 0.00000 -0.00238 -0.00301 2.07404 A8 2.09583 -0.00001 0.00000 0.00167 0.00200 2.09783 A9 2.08379 0.00003 0.00000 0.00039 0.00071 2.08450 A10 2.07620 0.00004 0.00000 0.00544 0.00507 2.08127 A11 2.08382 0.00001 0.00000 0.00137 0.00159 2.08541 A12 2.09639 -0.00005 0.00000 -0.00632 -0.00616 2.09024 A13 1.64571 -0.00010 0.00000 -0.01715 -0.01669 1.62902 A14 2.08709 -0.00004 0.00000 0.00990 0.00940 2.09649 A15 2.09531 0.00004 0.00000 0.00006 0.00014 2.09544 A16 1.72114 0.00011 0.00000 -0.01292 -0.01390 1.70724 A17 1.71538 0.00000 0.00000 0.00629 0.00661 1.72200 A18 2.02343 0.00000 0.00000 0.00005 0.00025 2.02368 A19 1.68721 -0.00019 0.00000 -0.01899 -0.01935 1.66787 A20 1.87600 0.00007 0.00000 -0.01710 -0.01811 1.85788 A21 1.57552 0.00012 0.00000 0.01675 0.01770 1.59321 A22 1.88518 -0.00006 0.00000 0.00425 0.00439 1.88957 A23 2.08844 0.00009 0.00000 0.00303 0.00302 2.09145 A24 2.20928 -0.00004 0.00000 0.00053 0.00038 2.20965 A25 1.86130 0.00023 0.00000 0.00294 0.00255 1.86385 A26 2.28776 0.00007 0.00000 0.00543 0.00562 2.29339 A27 2.13397 -0.00030 0.00000 -0.00836 -0.00817 2.12579 A28 1.92450 -0.00036 0.00000 -0.00740 -0.00695 1.91755 A29 1.86106 0.00025 0.00000 0.00947 0.00876 1.86982 A30 2.13461 -0.00034 0.00000 -0.00591 -0.00521 2.12940 A31 1.45893 -0.00009 0.00000 0.09701 0.09723 1.55615 A32 2.28737 0.00010 0.00000 -0.00341 -0.00345 2.28392 A33 1.65659 0.00027 0.00000 0.01882 0.01670 1.67329 A34 1.56917 -0.00020 0.00000 -0.08576 -0.08503 1.48415 A35 1.87311 0.00006 0.00000 0.01994 0.01927 1.89237 A36 1.69201 -0.00018 0.00000 0.00205 0.00183 1.69384 A37 1.57779 0.00008 0.00000 -0.00622 -0.00572 1.57208 A38 1.88471 -0.00006 0.00000 -0.00716 -0.00723 1.87748 A39 2.20889 -0.00003 0.00000 -0.00085 -0.00106 2.20783 A40 2.08740 0.00010 0.00000 0.00089 0.00124 2.08864 A41 1.96456 -0.00002 0.00000 0.00053 -0.00102 1.96353 A42 1.94279 0.00008 0.00000 0.00266 0.00182 1.94461 A43 1.85221 -0.00009 0.00000 -0.01314 -0.01238 1.83983 A44 1.94895 -0.00005 0.00000 -0.00479 -0.00301 1.94595 A45 1.89365 0.00014 0.00000 0.01269 0.01283 1.90648 A46 1.85495 -0.00006 0.00000 0.00213 0.00187 1.85683 A47 1.96527 -0.00001 0.00000 0.00047 -0.00141 1.96386 A48 1.94517 -0.00009 0.00000 -0.01175 -0.01131 1.93386 A49 1.85017 -0.00010 0.00000 -0.00442 -0.00373 1.84644 A50 1.94855 0.00005 0.00000 0.00202 0.00255 1.95110 A51 1.89293 0.00015 0.00000 0.01494 0.01545 1.90838 A52 1.85478 0.00000 0.00000 -0.00071 -0.00108 1.85369 A53 1.86005 -0.00024 0.00000 -0.06008 -0.06115 1.79890 D1 -1.17551 0.00002 0.00000 -0.00767 -0.00707 -1.18258 D2 1.71932 -0.00004 0.00000 -0.00907 -0.00838 1.71093 D3 0.60916 0.00006 0.00000 0.01933 0.01871 0.62786 D4 -2.77920 0.00000 0.00000 0.01793 0.01739 -2.76181 D5 -2.95969 0.00006 0.00000 -0.00828 -0.00855 -2.96824 D6 -0.06486 0.00000 0.00000 -0.00968 -0.00986 -0.07472 D7 1.00983 0.00004 0.00000 -0.05506 -0.05557 0.95426 D8 2.95300 -0.00008 0.00000 -0.05695 -0.05770 2.89529 D9 -1.23759 0.00002 0.00000 -0.05679 -0.05714 -1.29472 D10 -1.09914 0.00005 0.00000 -0.04453 -0.04496 -1.14411 D11 0.84403 -0.00007 0.00000 -0.04643 -0.04710 0.79693 D12 2.93663 0.00003 0.00000 -0.04627 -0.04653 2.89010 D13 3.12455 0.00005 0.00000 -0.04946 -0.04965 3.07490 D14 -1.21546 -0.00007 0.00000 -0.05136 -0.05179 -1.26725 D15 0.87713 0.00003 0.00000 -0.05120 -0.05122 0.82591 D16 -0.56945 -0.00008 0.00000 -0.08630 -0.08589 -0.65534 D17 -2.77286 -0.00006 0.00000 -0.08243 -0.08251 -2.85537 D18 1.49942 0.00002 0.00000 -0.07884 -0.07865 1.42077 D19 1.17296 -0.00012 0.00000 -0.06420 -0.06434 1.10862 D20 -1.03044 -0.00010 0.00000 -0.06033 -0.06096 -1.09141 D21 -3.04135 -0.00002 0.00000 -0.05674 -0.05710 -3.09845 D22 2.98279 -0.00009 0.00000 -0.06056 -0.06062 2.92217 D23 0.77939 -0.00007 0.00000 -0.05669 -0.05725 0.72214 D24 -1.23152 0.00001 0.00000 -0.05310 -0.05338 -1.28490 D25 -0.00090 0.00001 0.00000 0.01498 0.01506 0.01417 D26 2.89456 -0.00004 0.00000 0.01634 0.01647 2.91103 D27 -2.89745 0.00008 0.00000 0.01618 0.01618 -2.88127 D28 -0.00199 0.00002 0.00000 0.01754 0.01758 0.01559 D29 1.17745 -0.00002 0.00000 -0.00872 -0.00922 1.16823 D30 -0.61036 -0.00008 0.00000 0.01462 0.01527 -0.59509 D31 2.96018 -0.00008 0.00000 -0.01176 -0.01156 2.94862 D32 -1.71619 0.00002 0.00000 -0.01121 -0.01175 -1.72795 D33 2.77918 -0.00004 0.00000 0.01212 0.01273 2.79192 D34 0.06654 -0.00003 0.00000 -0.01425 -0.01409 0.05244 D35 -2.95108 0.00012 0.00000 -0.04621 -0.04612 -2.99720 D36 -1.00851 0.00001 0.00000 -0.05317 -0.05276 -1.06127 D37 1.23914 0.00003 0.00000 -0.05020 -0.04999 1.18915 D38 -0.84270 0.00007 0.00000 -0.04214 -0.04226 -0.88495 D39 1.09987 -0.00004 0.00000 -0.04909 -0.04889 1.05098 D40 -2.93566 -0.00002 0.00000 -0.04612 -0.04613 -2.98179 D41 1.21631 0.00010 0.00000 -0.04369 -0.04380 1.17251 D42 -3.12431 -0.00001 0.00000 -0.05064 -0.05043 3.10844 D43 -0.87666 0.00001 0.00000 -0.04767 -0.04767 -0.92432 D44 0.57749 0.00004 0.00000 -0.08292 -0.08303 0.49446 D45 2.78282 0.00003 0.00000 -0.08931 -0.08973 2.69309 D46 -1.48963 -0.00008 0.00000 -0.09856 -0.09868 -1.58831 D47 -1.16722 0.00011 0.00000 -0.05745 -0.05722 -1.22444 D48 1.03812 0.00009 0.00000 -0.06383 -0.06393 0.97419 D49 3.04885 -0.00001 0.00000 -0.07309 -0.07287 2.97598 D50 -2.97597 0.00005 0.00000 -0.05773 -0.05741 -3.03337 D51 -0.77063 0.00003 0.00000 -0.06411 -0.06411 -0.83475 D52 1.24011 -0.00007 0.00000 -0.07336 -0.07306 1.16704 D53 1.86838 -0.00004 0.00000 -0.04016 -0.04158 1.82680 D54 -1.25399 0.00000 0.00000 -0.04088 -0.04167 -1.29566 D55 -0.06656 -0.00003 0.00000 -0.01529 -0.01557 -0.08213 D56 3.09425 0.00002 0.00000 -0.01601 -0.01566 3.07859 D57 -2.77189 0.00000 0.00000 -0.03123 -0.03181 -2.80370 D58 0.38893 0.00005 0.00000 -0.03195 -0.03190 0.35702 D59 -0.00113 0.00003 0.00000 0.06306 0.06325 0.06212 D60 -1.80854 0.00022 0.00000 0.05545 0.05627 -1.75228 D61 1.81244 0.00017 0.00000 0.07104 0.07127 1.88372 D62 1.80225 -0.00018 0.00000 0.03640 0.03595 1.83820 D63 -0.00516 0.00002 0.00000 0.02880 0.02897 0.02381 D64 -2.66735 -0.00003 0.00000 0.04439 0.04398 -2.62338 D65 -1.81428 -0.00017 0.00000 0.05467 0.05456 -1.75972 D66 2.66150 0.00003 0.00000 0.04706 0.04758 2.70908 D67 -0.00070 -0.00002 0.00000 0.06265 0.06258 0.06189 D68 0.11647 -0.00001 0.00000 -0.00606 -0.00595 0.11052 D69 -3.04225 -0.00004 0.00000 -0.00525 -0.00570 -3.04795 D70 -0.11953 0.00001 0.00000 0.02282 0.02293 -0.09660 D71 3.03863 0.00002 0.00000 0.01473 0.01507 3.05369 D72 -1.74679 -0.00022 0.00000 -0.02441 -0.02336 -1.77014 D73 -1.85850 0.00002 0.00000 -0.05246 -0.05186 -1.91036 D74 0.07509 -0.00001 0.00000 -0.03190 -0.03217 0.04292 D75 2.77651 0.00000 0.00000 -0.04656 -0.04648 2.73003 D76 1.26453 0.00000 0.00000 -0.04341 -0.04305 1.22148 D77 -3.08507 -0.00002 0.00000 -0.02286 -0.02336 -3.10843 D78 -0.38364 -0.00001 0.00000 -0.03752 -0.03767 -0.42131 D79 1.55451 0.00000 0.00000 0.07556 0.07551 1.63002 D80 -2.02725 0.00001 0.00000 0.06090 0.06120 -1.96605 D81 1.77089 0.00022 0.00000 -0.08499 -0.08189 1.68900 D82 -0.08309 0.00000 0.00000 -0.09832 -0.09782 -0.18091 D83 -2.37349 -0.00010 0.00000 -0.08658 -0.08737 -2.46086 D84 -0.00516 0.00000 0.00000 0.10947 0.10947 0.10431 D85 -2.20868 0.00009 0.00000 0.12327 0.12371 -2.08497 D86 2.03670 -0.00003 0.00000 0.11382 0.11393 2.15064 D87 2.19492 0.00005 0.00000 0.10961 0.10869 2.30362 D88 -0.00860 0.00014 0.00000 0.12341 0.12294 0.11434 D89 -2.04640 0.00002 0.00000 0.11397 0.11316 -1.93324 D90 -2.04957 0.00003 0.00000 0.11725 0.11717 -1.93241 D91 2.03009 0.00012 0.00000 0.13105 0.13141 2.16150 D92 -0.00771 0.00000 0.00000 0.12160 0.12163 0.11392 D93 0.77234 -0.00002 0.00000 0.06382 0.06291 0.83525 D94 -1.43963 -0.00002 0.00000 0.06477 0.06520 -1.37444 D95 2.78156 -0.00012 0.00000 0.05079 0.05021 2.83177 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.201779 0.001800 NO RMS Displacement 0.052693 0.001200 NO Predicted change in Energy=-7.207886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437397 0.770059 -0.529657 2 6 0 0.039846 0.101039 0.598317 3 6 0 -0.081628 -1.292006 0.549079 4 6 0 0.215083 -1.948960 -0.615775 5 6 0 2.435662 -1.429199 -0.499566 6 6 0 2.772836 -1.938199 -1.847580 7 8 0 2.941333 -0.821950 -2.669820 8 6 0 2.876400 0.342168 -1.907008 9 6 0 2.515904 -0.060480 -0.524514 10 6 0 -0.032751 0.263918 -1.881218 11 6 0 -0.079371 -1.297867 -1.952401 12 1 0 0.691712 1.812254 -0.478680 13 1 0 0.046286 0.596515 1.550232 14 1 0 -0.181277 -1.846038 1.462498 15 1 0 0.299730 -3.019906 -0.623058 16 1 0 2.562487 -2.056172 0.349374 17 8 0 2.884512 -3.047718 -2.265191 18 8 0 3.080569 1.416957 -2.377132 19 1 0 2.768725 0.573616 0.291559 20 1 0 0.557174 0.679241 -2.684867 21 1 0 -1.036148 0.657249 -2.003250 22 1 0 0.574659 -1.683503 -2.718769 23 1 0 -1.080643 -1.615370 -2.221106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370387 0.000000 3 C 2.384359 1.399198 0.000000 4 C 2.729451 2.388979 1.369857 0.000000 5 C 2.971650 3.047443 2.730426 2.283556 0.000000 6 C 3.811280 4.196444 3.782790 2.838936 1.479835 7 O 3.658481 4.466683 4.440783 3.594676 2.309645 8 C 2.833536 3.792208 4.177657 3.741545 2.304969 9 C 2.238306 2.723546 3.068620 2.977996 1.371296 10 C 1.517872 2.485939 2.886109 2.561171 3.296767 11 C 2.562727 2.911583 2.501488 1.515650 2.907469 12 H 1.073986 2.124409 3.360175 3.793771 3.680872 13 H 2.123446 1.073163 2.141303 3.346568 3.743568 14 H 3.345953 2.141684 1.072947 2.118233 3.297244 15 H 3.793615 3.361487 2.122493 1.074311 2.666048 16 H 3.643664 3.328551 2.759561 2.540337 1.062958 17 O 4.855499 5.119227 4.449790 3.324710 2.436905 18 O 3.289073 4.453194 5.089271 4.758443 3.470124 19 H 2.479531 2.786434 3.416339 3.702395 2.179008 20 H 2.160445 3.373610 3.840871 3.362382 3.570683 21 H 2.086993 2.869719 3.350386 3.206711 4.320625 22 H 3.291051 3.804428 3.356011 2.149964 2.907382 23 H 3.294801 3.485785 2.962518 2.089803 3.919536 6 7 8 9 10 6 C 0.000000 7 O 1.396597 0.000000 8 C 2.283491 1.393294 0.000000 9 C 2.311352 2.315850 1.484376 0.000000 10 C 3.566759 3.262848 2.910318 2.905430 0.000000 11 C 2.925081 3.140994 3.380586 3.210209 1.564101 12 H 4.502318 4.098892 2.995687 2.614749 2.211177 13 H 5.040235 5.310572 4.475126 3.291690 3.448436 14 H 4.437555 5.279726 5.048882 3.796211 3.956565 15 H 2.964084 3.999790 4.426206 3.698560 3.532281 16 H 2.210152 3.283651 3.307845 2.179137 4.134443 17 O 1.190757 2.262963 3.408767 3.476985 4.429988 18 O 3.410600 2.262245 1.190744 2.435951 3.356813 19 H 3.299265 3.278287 2.213337 1.063942 3.558812 20 H 3.530042 2.817448 2.469310 3.008477 1.079980 21 H 4.611826 4.295661 3.926394 3.913933 1.084623 22 H 2.378197 2.519091 3.171799 3.349237 2.205195 23 H 3.884975 4.123973 4.425924 4.269807 2.178376 11 12 13 14 15 11 C 0.000000 12 H 3.526936 0.000000 13 H 3.984082 2.451750 0.000000 14 H 3.460117 4.232420 2.454699 0.000000 15 H 2.208232 4.850182 4.226810 2.441081 0.000000 16 H 3.585054 4.376094 3.848386 2.968407 2.644708 17 O 3.456070 5.623107 5.991112 4.973808 3.062430 18 O 4.187587 3.076852 5.030326 6.002460 5.522282 19 H 4.080375 2.538007 2.999409 3.991032 4.454870 20 H 2.202420 2.483763 4.266604 4.911515 4.242762 21 H 2.177266 2.577566 3.715183 4.359892 4.148611 22 H 1.078791 4.153554 4.868472 4.252158 2.500713 23 H 1.084230 4.233898 4.515018 3.798816 2.536120 16 17 18 19 20 16 H 0.000000 17 O 2.814750 0.000000 18 O 4.445770 4.470379 0.000000 19 H 2.638496 4.434461 2.816093 0.000000 20 H 4.550867 4.413939 2.646969 3.709612 0.000000 21 H 5.084061 5.400646 4.202892 4.444120 1.733136 22 H 3.674758 2.720706 4.001144 4.355524 2.363052 23 H 4.480409 4.216162 5.151217 5.091441 2.857055 21 22 23 21 H 0.000000 22 H 2.930151 0.000000 23 H 2.283471 1.729836 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451501 1.305092 0.008463 2 6 0 2.332219 0.534389 -0.704499 3 6 0 2.252919 -0.858191 -0.594118 4 6 0 1.290069 -1.412311 0.207368 5 6 0 -0.419998 -0.703159 -1.129571 6 6 0 -1.501696 -1.095217 -0.198910 7 8 0 -1.975006 0.080484 0.387765 8 6 0 -1.371008 1.184503 -0.210228 9 6 0 -0.350518 0.666132 -1.155354 10 6 0 1.033950 0.843491 1.392844 11 6 0 0.862309 -0.708728 1.479841 12 1 0 1.383889 2.360762 -0.177104 13 1 0 2.909258 0.968463 -1.498404 14 1 0 2.781455 -1.474500 -1.295566 15 1 0 1.099243 -2.468785 0.167457 16 1 0 -0.121983 -1.367608 -1.903894 17 8 0 -1.946723 -2.162162 0.086540 18 8 0 -1.682870 2.300369 0.064467 19 1 0 -0.036910 1.268576 -1.974307 20 1 0 0.146843 1.359208 1.729643 21 1 0 1.836701 1.151795 2.053862 22 1 0 -0.144463 -0.985723 1.750899 23 1 0 1.504276 -1.097720 2.262221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2052849 0.9000543 0.6864598 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4107198917 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999386 0.020586 0.000324 0.028368 Ang= 4.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603186534 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001023556 -0.000200163 0.000591880 2 6 0.000603374 -0.001229135 0.000157217 3 6 -0.000566806 0.000212496 0.000325170 4 6 0.000908187 0.001309750 0.002534260 5 6 -0.000519937 -0.001925159 -0.000379488 6 6 0.000296079 -0.000993265 -0.000996028 7 8 -0.001333817 0.000245887 0.002570858 8 6 0.002502754 0.001746268 -0.000427317 9 6 0.000857110 0.000632792 -0.001329491 10 6 0.000703506 -0.002522696 -0.001336688 11 6 0.000916380 0.000803483 -0.000476935 12 1 -0.000112359 -0.000056469 0.000182174 13 1 -0.000018746 -0.000244372 0.000122617 14 1 0.000196030 0.000324105 0.000437118 15 1 0.000253148 0.000254896 0.000091410 16 1 0.000068759 -0.000306167 -0.000010052 17 8 -0.000108269 -0.001440320 0.000821323 18 8 -0.000341253 0.001732399 -0.000098898 19 1 -0.000523561 0.000096010 -0.000364887 20 1 0.000178550 -0.000250194 0.000435821 21 1 -0.000648038 -0.001547120 -0.000952118 22 1 -0.001430138 0.001416478 -0.001142492 23 1 -0.000857395 0.001940495 -0.000755453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570858 RMS 0.001018647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003764470 RMS 0.000685386 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 19 20 21 22 23 24 25 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 --- -0.03138 -0.00265 0.00241 0.00774 0.01872 Eigenvalues --- 0.02046 0.02218 0.02341 0.02389 0.02972 Eigenvalues --- 0.03151 0.03573 0.03720 0.03947 0.04284 Eigenvalues --- 0.04487 0.04812 0.04975 0.05179 0.05789 Eigenvalues --- 0.06508 0.07109 0.07138 0.07446 0.07743 Eigenvalues --- 0.08755 0.09103 0.09205 0.09891 0.10324 Eigenvalues --- 0.11066 0.11707 0.12312 0.13933 0.15368 Eigenvalues --- 0.15684 0.17738 0.19076 0.21844 0.23164 Eigenvalues --- 0.24578 0.26111 0.27280 0.29225 0.30594 Eigenvalues --- 0.34008 0.35413 0.35624 0.35730 0.36420 Eigenvalues --- 0.36426 0.36871 0.36968 0.36969 0.37022 Eigenvalues --- 0.38148 0.40245 0.42030 0.43786 0.44442 Eigenvalues --- 0.45705 1.11246 1.114401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.55448 0.36872 0.22621 -0.18447 -0.16686 D80 D61 D3 D33 D23 1 0.16054 -0.14830 -0.14175 0.12431 -0.11884 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07676 -0.07827 0.00051 -0.03138 2 R2 -0.30189 0.55448 0.00067 -0.00265 3 R3 0.01535 -0.01642 -0.00120 0.00241 4 R4 0.00289 0.00035 -0.00010 0.00774 5 R5 -0.04889 0.07730 -0.00013 0.01872 6 R6 -0.00088 0.00090 -0.00010 0.02046 7 R7 0.07552 -0.07451 -0.00003 0.02218 8 R8 -0.00079 0.00109 -0.00053 0.02341 9 R9 -0.35351 0.36872 -0.00012 0.02389 10 R10 0.02479 -0.00542 -0.00004 0.02972 11 R11 0.00276 -0.00115 -0.00012 0.03151 12 R12 0.00643 0.00231 0.00000 0.03573 13 R13 0.08137 -0.06118 0.00038 0.03720 14 R14 0.00838 -0.00366 -0.00004 0.03947 15 R15 -0.01290 -0.00917 0.00049 0.04284 16 R16 -0.00007 0.00305 0.00012 0.04487 17 R17 -0.00055 0.00915 -0.00031 0.04812 18 R18 0.01227 -0.01872 -0.00039 0.04975 19 R19 -0.00002 0.00343 -0.00051 0.05179 20 R20 0.21321 0.22621 0.00005 0.05789 21 R21 0.00803 -0.00716 0.00075 0.06508 22 R22 0.00767 0.01179 0.00022 0.07109 23 R23 0.01168 0.00324 0.00000 0.07138 24 R24 -0.00139 0.00133 -0.00008 0.07446 25 R25 0.00155 0.00104 -0.00018 0.07743 26 R26 -0.00189 0.00034 -0.00019 0.08755 27 A1 0.06054 -0.07334 -0.00253 0.09103 28 A2 -0.04440 0.03761 -0.00100 0.09205 29 A3 -0.01699 0.01743 0.00133 0.09891 30 A4 0.06987 -0.04991 -0.00008 0.10324 31 A5 0.03379 -0.04329 -0.00002 0.11066 32 A6 -0.01109 0.01860 0.00181 0.11707 33 A7 -0.01738 0.01732 0.00138 0.12312 34 A8 0.00435 -0.00412 0.00094 0.13933 35 A9 0.02472 -0.01817 -0.00059 0.15368 36 A10 -0.02052 0.01954 0.00080 0.15684 37 A11 0.02491 -0.01817 0.00019 0.17738 38 A12 0.00564 -0.00707 -0.00041 0.19076 39 A13 0.06741 -0.01982 -0.00231 0.21844 40 A14 -0.04041 0.02143 0.00018 0.23164 41 A15 -0.01575 0.00053 -0.00091 0.24578 42 A16 0.04743 -0.04385 -0.00073 0.26111 43 A17 0.04244 -0.05426 0.00306 0.27280 44 A18 -0.00551 0.02360 -0.00486 0.29225 45 A19 0.03852 -0.03939 0.00056 0.30594 46 A20 0.02713 0.00161 0.00313 0.34008 47 A21 0.10858 -0.03994 0.00036 0.35413 48 A22 -0.00388 0.01933 -0.00070 0.35624 49 A23 -0.02235 -0.01265 0.00025 0.35730 50 A24 -0.05583 0.02736 0.00011 0.36420 51 A25 0.00192 -0.02200 -0.00027 0.36426 52 A26 -0.00505 -0.00973 0.00035 0.36871 53 A27 0.00303 0.03137 -0.00002 0.36968 54 A28 0.01874 0.01406 0.00021 0.36969 55 A29 0.00695 -0.01482 -0.00058 0.37022 56 A30 -0.00917 0.00565 -0.00046 0.38148 57 A31 0.05446 0.03416 -0.00045 0.40245 58 A32 0.00213 0.00911 -0.00054 0.42030 59 A33 -0.06500 0.03042 -0.00218 0.43786 60 A34 0.00566 -0.05879 -0.00065 0.44442 61 A35 -0.01377 -0.03222 0.00067 0.45705 62 A36 0.06447 -0.04928 0.00047 1.11246 63 A37 0.12514 -0.08470 0.00188 1.11440 64 A38 -0.02218 0.01345 0.000001000.00000 65 A39 -0.05140 0.03168 0.000001000.00000 66 A40 -0.01494 0.03970 0.000001000.00000 67 A41 -0.02390 0.01687 0.000001000.00000 68 A42 -0.03249 -0.02762 0.000001000.00000 69 A43 0.02570 0.01140 0.000001000.00000 70 A44 0.04700 0.04507 0.000001000.00000 71 A45 -0.00759 -0.02623 0.000001000.00000 72 A46 -0.00904 -0.02460 0.000001000.00000 73 A47 -0.00973 0.01420 0.000001000.00000 74 A48 -0.00680 0.01571 0.000001000.00000 75 A49 0.01159 -0.01955 0.000001000.00000 76 A50 0.00593 0.00524 0.000001000.00000 77 A51 -0.00342 -0.01537 0.000001000.00000 78 A52 0.00355 -0.00340 0.000001000.00000 79 A53 -0.07419 0.02197 0.000001000.00000 80 D1 0.03000 -0.04927 0.000001000.00000 81 D2 0.08658 -0.07438 0.000001000.00000 82 D3 0.13668 -0.14175 0.000001000.00000 83 D4 0.19326 -0.16686 0.000001000.00000 84 D5 -0.04336 0.04305 0.000001000.00000 85 D6 0.01322 0.01794 0.000001000.00000 86 D7 -0.00406 0.02470 0.000001000.00000 87 D8 -0.00562 0.01089 0.000001000.00000 88 D9 0.00192 0.03526 0.000001000.00000 89 D10 0.01311 0.01372 0.000001000.00000 90 D11 0.01154 -0.00009 0.000001000.00000 91 D12 0.01909 0.02428 0.000001000.00000 92 D13 -0.00189 0.01838 0.000001000.00000 93 D14 -0.00345 0.00457 0.000001000.00000 94 D15 0.00410 0.02894 0.000001000.00000 95 D16 -0.15768 0.10936 0.000001000.00000 96 D17 -0.17585 0.05782 0.000001000.00000 97 D18 -0.16380 0.09389 0.000001000.00000 98 D19 -0.05771 0.00428 0.000001000.00000 99 D20 -0.07588 -0.04726 0.000001000.00000 100 D21 -0.06383 -0.01119 0.000001000.00000 101 D22 0.01603 -0.06731 0.000001000.00000 102 D23 -0.00214 -0.11884 0.000001000.00000 103 D24 0.00992 -0.08278 0.000001000.00000 104 D25 0.01930 0.04006 0.000001000.00000 105 D26 0.06596 0.01299 0.000001000.00000 106 D27 -0.03396 0.06300 0.000001000.00000 107 D28 0.01271 0.03593 0.000001000.00000 108 D29 -0.05493 0.03609 0.000001000.00000 109 D30 -0.14401 0.09560 0.000001000.00000 110 D31 0.03255 -0.03926 0.000001000.00000 111 D32 -0.10445 0.06480 0.000001000.00000 112 D33 -0.19353 0.12431 0.000001000.00000 113 D34 -0.01697 -0.01055 0.000001000.00000 114 D35 -0.00440 0.00819 0.000001000.00000 115 D36 0.01097 0.01521 0.000001000.00000 116 D37 0.00132 0.02920 0.000001000.00000 117 D38 -0.02533 0.01958 0.000001000.00000 118 D39 -0.00996 0.02660 0.000001000.00000 119 D40 -0.01962 0.04060 0.000001000.00000 120 D41 -0.00942 0.02055 0.000001000.00000 121 D42 0.00595 0.02756 0.000001000.00000 122 D43 -0.00371 0.04156 0.000001000.00000 123 D44 0.10639 -0.11464 0.000001000.00000 124 D45 0.10141 -0.08436 0.000001000.00000 125 D46 0.10864 -0.09143 0.000001000.00000 126 D47 0.00731 -0.06950 0.000001000.00000 127 D48 0.00233 -0.03922 0.000001000.00000 128 D49 0.00955 -0.04629 0.000001000.00000 129 D50 -0.06505 0.00977 0.000001000.00000 130 D51 -0.07003 0.04005 0.000001000.00000 131 D52 -0.06281 0.03297 0.000001000.00000 132 D53 0.05493 0.03881 0.000001000.00000 133 D54 0.06055 0.06073 0.000001000.00000 134 D55 0.01180 0.04797 0.000001000.00000 135 D56 0.01742 0.06989 0.000001000.00000 136 D57 0.20032 -0.03239 0.000001000.00000 137 D58 0.20594 -0.01048 0.000001000.00000 138 D59 0.00030 -0.02318 0.000001000.00000 139 D60 -0.05759 0.04005 0.000001000.00000 140 D61 0.13057 -0.14830 0.000001000.00000 141 D62 0.05268 -0.05935 0.000001000.00000 142 D63 -0.00522 0.00388 0.000001000.00000 143 D64 0.18295 -0.18447 0.000001000.00000 144 D65 -0.14046 0.01545 0.000001000.00000 145 D66 -0.19836 0.07868 0.000001000.00000 146 D67 -0.01020 -0.10967 0.000001000.00000 147 D68 -0.01256 -0.08389 0.000001000.00000 148 D69 -0.01763 -0.10370 0.000001000.00000 149 D70 0.00950 0.08525 0.000001000.00000 150 D71 0.01880 0.09157 0.000001000.00000 151 D72 0.06061 0.04313 0.000001000.00000 152 D73 -0.00805 -0.00375 0.000001000.00000 153 D74 -0.00350 -0.05435 0.000001000.00000 154 D75 -0.18847 0.11677 0.000001000.00000 155 D76 -0.01855 -0.01088 0.000001000.00000 156 D77 -0.01400 -0.06148 0.000001000.00000 157 D78 -0.19897 0.10963 0.000001000.00000 158 D79 0.03439 -0.01058 0.000001000.00000 159 D80 -0.15058 0.16054 0.000001000.00000 160 D81 -0.07256 -0.06734 0.000001000.00000 161 D82 -0.08410 -0.05645 0.000001000.00000 162 D83 -0.08829 -0.06123 0.000001000.00000 163 D84 0.03718 0.01221 0.000001000.00000 164 D85 0.04922 -0.02412 0.000001000.00000 165 D86 0.04343 -0.01337 0.000001000.00000 166 D87 0.01239 0.02450 0.000001000.00000 167 D88 0.02443 -0.01183 0.000001000.00000 168 D89 0.01864 -0.00108 0.000001000.00000 169 D90 0.02455 0.00478 0.000001000.00000 170 D91 0.03659 -0.03155 0.000001000.00000 171 D92 0.03080 -0.02080 0.000001000.00000 172 D93 0.01502 0.11635 0.000001000.00000 173 D94 0.03546 0.08034 0.000001000.00000 174 D95 0.02412 0.10216 0.000001000.00000 RFO step: Lambda0=8.386844663D-06 Lambda=-2.85538187D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.04974028 RMS(Int)= 0.00173505 Iteration 2 RMS(Cart)= 0.00180383 RMS(Int)= 0.00082814 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00082813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58966 0.00018 0.00000 0.00387 0.00413 2.59379 R2 4.22978 0.00031 0.00000 0.05341 0.05197 4.28175 R3 2.86836 0.00102 0.00000 0.00105 0.00169 2.87005 R4 2.02954 -0.00007 0.00000 -0.00045 -0.00045 2.02909 R5 2.64410 -0.00170 0.00000 -0.01295 -0.01248 2.63162 R6 2.02798 0.00000 0.00000 -0.00035 -0.00035 2.02763 R7 2.58866 -0.00007 0.00000 0.00920 0.00941 2.59806 R8 2.02758 0.00019 0.00000 0.00108 0.00108 2.02865 R9 4.31530 -0.00013 0.00000 -0.15756 -0.15707 4.15822 R10 2.86416 0.00296 0.00000 0.02457 0.02445 2.88862 R11 2.03015 -0.00023 0.00000 -0.00055 -0.00055 2.02961 R12 2.79648 -0.00063 0.00000 0.00536 0.00610 2.80258 R13 2.59137 0.00195 0.00000 0.01488 0.01391 2.60528 R14 2.00870 0.00018 0.00000 0.00265 0.00265 2.01135 R15 2.63919 0.00093 0.00000 -0.00567 -0.00460 2.63458 R16 2.25021 0.00104 0.00000 0.00140 0.00140 2.25160 R17 2.63294 0.00054 0.00000 0.00746 0.00742 2.64036 R18 2.80506 -0.00027 0.00000 -0.00288 -0.00469 2.80038 R19 2.25018 0.00154 0.00000 0.00309 0.00309 2.25327 R20 4.66632 0.00038 0.00000 -0.11064 -0.11017 4.55615 R21 2.01056 -0.00035 0.00000 -0.00237 -0.00237 2.00819 R22 2.95572 -0.00376 0.00000 -0.02304 -0.02317 2.93255 R23 2.04087 -0.00007 0.00000 -0.00239 -0.00175 2.03911 R24 2.04964 0.00015 0.00000 0.00098 0.00098 2.05062 R25 2.03862 -0.00056 0.00000 -0.00119 -0.00119 2.03742 R26 2.04890 0.00041 0.00000 0.00053 0.00053 2.04942 A1 1.65725 0.00009 0.00000 0.00788 0.00820 1.66545 A2 2.07176 0.00030 0.00000 0.01624 0.01603 2.08779 A3 2.09829 -0.00029 0.00000 -0.00316 -0.00351 2.09478 A4 1.73751 -0.00011 0.00000 -0.04886 -0.04924 1.68827 A5 1.71133 -0.00012 0.00000 0.02794 0.02774 1.73907 A6 2.02550 0.00004 0.00000 -0.00762 -0.00697 2.01852 A7 2.07404 0.00018 0.00000 -0.00034 -0.00028 2.07376 A8 2.09783 0.00017 0.00000 0.00647 0.00632 2.10414 A9 2.08450 -0.00029 0.00000 -0.00075 -0.00102 2.08348 A10 2.08127 -0.00039 0.00000 -0.00832 -0.00827 2.07299 A11 2.08541 -0.00022 0.00000 0.00301 0.00286 2.08827 A12 2.09024 0.00063 0.00000 0.00950 0.00942 2.09965 A13 1.62902 0.00038 0.00000 0.01761 0.01773 1.64676 A14 2.09649 0.00023 0.00000 0.00085 0.00036 2.09685 A15 2.09544 -0.00035 0.00000 -0.01023 -0.01026 2.08519 A16 1.70724 0.00005 0.00000 0.01913 0.01851 1.72575 A17 1.72200 -0.00042 0.00000 0.00151 0.00208 1.72407 A18 2.02368 0.00011 0.00000 -0.00553 -0.00587 2.01781 A19 1.66787 0.00028 0.00000 0.01101 0.01184 1.67971 A20 1.85788 -0.00057 0.00000 0.00740 0.00615 1.86403 A21 1.59321 0.00011 0.00000 0.04328 0.04424 1.63745 A22 1.88957 0.00027 0.00000 -0.00099 -0.00198 1.88759 A23 2.09145 -0.00038 0.00000 -0.02016 -0.02070 2.07076 A24 2.20965 0.00018 0.00000 -0.00896 -0.00995 2.19971 A25 1.86385 -0.00131 0.00000 -0.00756 -0.00808 1.85577 A26 2.29339 -0.00080 0.00000 -0.01133 -0.01107 2.28232 A27 2.12579 0.00211 0.00000 0.01888 0.01913 2.14492 A28 1.91755 0.00197 0.00000 0.02085 0.01905 1.93660 A29 1.86982 -0.00162 0.00000 -0.01154 -0.01227 1.85755 A30 2.12940 0.00150 0.00000 0.00683 0.00963 2.13904 A31 1.55615 -0.00046 0.00000 0.12883 0.12870 1.68486 A32 2.28392 0.00011 0.00000 0.00446 0.00198 2.28590 A33 1.67329 -0.00010 0.00000 -0.02722 -0.02813 1.64516 A34 1.48415 0.00019 0.00000 -0.10025 -0.09921 1.38494 A35 1.89237 -0.00044 0.00000 -0.01298 -0.01374 1.87863 A36 1.69384 0.00012 0.00000 0.04556 0.04472 1.73856 A37 1.57208 -0.00004 0.00000 -0.03480 -0.03434 1.53774 A38 1.87748 0.00068 0.00000 0.00698 0.00730 1.88479 A39 2.20783 0.00000 0.00000 -0.00233 -0.00269 2.20515 A40 2.08864 -0.00053 0.00000 -0.00001 0.00019 2.08883 A41 1.96353 0.00037 0.00000 -0.00454 -0.00489 1.95865 A42 1.94461 -0.00029 0.00000 -0.02581 -0.02370 1.92092 A43 1.83983 0.00071 0.00000 0.02861 0.02826 1.86810 A44 1.94595 0.00022 0.00000 0.00478 0.00210 1.94805 A45 1.90648 -0.00132 0.00000 -0.01053 -0.00998 1.89649 A46 1.85683 0.00029 0.00000 0.00983 0.01057 1.86739 A47 1.96386 -0.00031 0.00000 0.00090 0.00142 1.96528 A48 1.93386 0.00121 0.00000 0.02363 0.02351 1.95737 A49 1.84644 0.00146 0.00000 0.01847 0.01823 1.86467 A50 1.95110 -0.00069 0.00000 -0.02376 -0.02433 1.92677 A51 1.90838 -0.00147 0.00000 -0.02053 -0.02036 1.88802 A52 1.85369 -0.00012 0.00000 0.00292 0.00227 1.85596 A53 1.79890 0.00035 0.00000 0.05318 0.05096 1.84986 D1 -1.18258 -0.00044 0.00000 0.04259 0.04335 -1.13923 D2 1.71093 -0.00016 0.00000 0.06693 0.06725 1.77818 D3 0.62786 -0.00045 0.00000 -0.00594 -0.00574 0.62212 D4 -2.76181 -0.00017 0.00000 0.01840 0.01816 -2.74365 D5 -2.96824 -0.00029 0.00000 0.00553 0.00639 -2.96185 D6 -0.07472 -0.00001 0.00000 0.02987 0.03029 -0.04444 D7 0.95426 -0.00001 0.00000 -0.06677 -0.06598 0.88828 D8 2.89529 0.00066 0.00000 -0.04412 -0.04367 2.85163 D9 -1.29472 0.00012 0.00000 -0.04581 -0.04602 -1.34074 D10 -1.14411 -0.00033 0.00000 -0.07579 -0.07493 -1.21903 D11 0.79693 0.00034 0.00000 -0.05314 -0.05261 0.74432 D12 2.89010 -0.00019 0.00000 -0.05483 -0.05496 2.83513 D13 3.07490 -0.00031 0.00000 -0.06303 -0.06204 3.01286 D14 -1.26725 0.00036 0.00000 -0.04038 -0.03972 -1.30697 D15 0.82591 -0.00018 0.00000 -0.04207 -0.04207 0.78384 D16 -0.65534 0.00047 0.00000 0.01809 0.01835 -0.63699 D17 -2.85537 0.00012 0.00000 0.03585 0.03766 -2.81771 D18 1.42077 -0.00049 0.00000 0.02076 0.02131 1.44208 D19 1.10862 0.00059 0.00000 0.00299 0.00269 1.11131 D20 -1.09141 0.00024 0.00000 0.02075 0.02200 -1.06941 D21 -3.09845 -0.00036 0.00000 0.00566 0.00565 -3.09280 D22 2.92217 0.00041 0.00000 0.00627 0.00618 2.92835 D23 0.72214 0.00006 0.00000 0.02403 0.02549 0.74763 D24 -1.28490 -0.00055 0.00000 0.00895 0.00914 -1.27576 D25 0.01417 0.00010 0.00000 0.00260 0.00238 0.01655 D26 2.91103 0.00029 0.00000 0.02312 0.02273 2.93376 D27 -2.88127 -0.00024 0.00000 -0.02260 -0.02229 -2.90356 D28 0.01559 -0.00005 0.00000 -0.00208 -0.00194 0.01365 D29 1.16823 0.00053 0.00000 0.02960 0.02903 1.19726 D30 -0.59509 0.00020 0.00000 -0.00351 -0.00352 -0.59861 D31 2.94862 0.00020 0.00000 0.04013 0.04011 2.98873 D32 -1.72795 0.00046 0.00000 0.00995 0.00950 -1.71845 D33 2.79192 0.00014 0.00000 -0.02316 -0.02305 2.76887 D34 0.05244 0.00013 0.00000 0.02049 0.02058 0.07302 D35 -2.99720 -0.00059 0.00000 -0.06944 -0.06854 -3.06573 D36 -1.06127 -0.00033 0.00000 -0.06501 -0.06500 -1.12627 D37 1.18915 -0.00024 0.00000 -0.05547 -0.05530 1.13385 D38 -0.88495 -0.00027 0.00000 -0.06226 -0.06130 -0.94625 D39 1.05098 -0.00001 0.00000 -0.05783 -0.05776 0.99322 D40 -2.98179 0.00008 0.00000 -0.04828 -0.04806 -3.02985 D41 1.17251 -0.00024 0.00000 -0.06296 -0.06225 1.11026 D42 3.10844 0.00002 0.00000 -0.05853 -0.05872 3.04973 D43 -0.92432 0.00011 0.00000 -0.04899 -0.04901 -0.97334 D44 0.49446 0.00000 0.00000 0.01737 0.01789 0.51235 D45 2.69309 -0.00021 0.00000 0.00511 0.00515 2.69824 D46 -1.58831 0.00104 0.00000 0.03015 0.03033 -1.55797 D47 -1.22444 -0.00053 0.00000 -0.01517 -0.01450 -1.23894 D48 0.97419 -0.00074 0.00000 -0.02743 -0.02724 0.94695 D49 2.97598 0.00051 0.00000 -0.00239 -0.00206 2.97392 D50 -3.03337 -0.00011 0.00000 -0.02568 -0.02518 -3.05855 D51 -0.83475 -0.00031 0.00000 -0.03793 -0.03792 -0.87266 D52 1.16704 0.00093 0.00000 -0.01290 -0.01273 1.15431 D53 1.82680 -0.00034 0.00000 0.02684 0.02518 1.85199 D54 -1.29566 -0.00026 0.00000 0.02725 0.02633 -1.26934 D55 -0.08213 0.00010 0.00000 0.01487 0.01443 -0.06770 D56 3.07859 0.00018 0.00000 0.01528 0.01558 3.09417 D57 -2.80370 -0.00010 0.00000 0.08063 0.07979 -2.72391 D58 0.35702 -0.00002 0.00000 0.08104 0.08094 0.43796 D59 0.06212 -0.00003 0.00000 0.06928 0.06860 0.13071 D60 -1.75228 -0.00027 0.00000 0.02013 0.02061 -1.73166 D61 1.88372 -0.00046 0.00000 0.00991 0.00985 1.89357 D62 1.83820 0.00016 0.00000 0.08414 0.08356 1.92177 D63 0.02381 -0.00008 0.00000 0.03500 0.03558 0.05939 D64 -2.62338 -0.00027 0.00000 0.02478 0.02482 -2.59856 D65 -1.75972 0.00021 0.00000 0.00946 0.00898 -1.75073 D66 2.70908 -0.00003 0.00000 -0.03968 -0.03900 2.67008 D67 0.06189 -0.00022 0.00000 -0.04990 -0.04976 0.01212 D68 0.11052 0.00010 0.00000 -0.06116 -0.06128 0.04924 D69 -3.04795 0.00000 0.00000 -0.06188 -0.06269 -3.11064 D70 -0.09660 -0.00013 0.00000 0.08236 0.08259 -0.01401 D71 3.05369 0.00033 0.00000 0.10918 0.10998 -3.11951 D72 -1.77014 0.00014 0.00000 0.07131 0.07336 -1.69679 D73 -1.91036 0.00034 0.00000 -0.07872 -0.07810 -1.98846 D74 0.04292 0.00008 0.00000 -0.07311 -0.07284 -0.02992 D75 2.73003 0.00040 0.00000 -0.06468 -0.06408 2.66596 D76 1.22148 -0.00017 0.00000 -0.10879 -0.10864 1.11284 D77 -3.10843 -0.00043 0.00000 -0.10318 -0.10338 3.07138 D78 -0.42131 -0.00011 0.00000 -0.09475 -0.09462 -0.51593 D79 1.63002 -0.00061 0.00000 0.05274 0.05229 1.68231 D80 -1.96605 -0.00029 0.00000 0.06116 0.06105 -1.90500 D81 1.68900 -0.00137 0.00000 -0.08739 -0.08851 1.60049 D82 -0.18091 0.00030 0.00000 -0.08863 -0.08782 -0.26873 D83 -2.46086 0.00018 0.00000 -0.08771 -0.09289 -2.55374 D84 0.10431 -0.00023 0.00000 -0.02383 -0.02426 0.08005 D85 -2.08497 -0.00105 0.00000 -0.03729 -0.03744 -2.12241 D86 2.15064 0.00044 0.00000 -0.01364 -0.01398 2.13665 D87 2.30362 -0.00016 0.00000 -0.05814 -0.05786 2.24576 D88 0.11434 -0.00098 0.00000 -0.07160 -0.07104 0.04330 D89 -1.93324 0.00051 0.00000 -0.04795 -0.04759 -1.98083 D90 -1.93241 -0.00049 0.00000 -0.04977 -0.04987 -1.98228 D91 2.16150 -0.00131 0.00000 -0.06323 -0.06305 2.09845 D92 0.11392 0.00018 0.00000 -0.03958 -0.03960 0.07432 D93 0.83525 -0.00029 0.00000 0.06990 0.07023 0.90548 D94 -1.37444 -0.00072 0.00000 0.09237 0.09313 -1.28131 D95 2.83177 0.00058 0.00000 0.09643 0.09754 2.92931 Item Value Threshold Converged? Maximum Force 0.003764 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.203232 0.001800 NO RMS Displacement 0.049455 0.001200 NO Predicted change in Energy=-1.135650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402545 0.781430 -0.490895 2 6 0 0.023598 0.082009 0.627660 3 6 0 -0.056422 -1.306438 0.556078 4 6 0 0.266231 -1.927789 -0.627134 5 6 0 2.406703 -1.434615 -0.496458 6 6 0 2.782072 -1.994489 -1.817486 7 8 0 3.005155 -0.903596 -2.656457 8 6 0 2.864354 0.299495 -1.960060 9 6 0 2.504359 -0.061313 -0.568572 10 6 0 -0.034115 0.297402 -1.862642 11 6 0 -0.050762 -1.251248 -1.960699 12 1 0 0.631023 1.828073 -0.418272 13 1 0 -0.008138 0.562281 1.586624 14 1 0 -0.161459 -1.879512 1.457740 15 1 0 0.346163 -2.998413 -0.657112 16 1 0 2.563393 -2.028685 0.372675 17 8 0 2.877841 -3.123799 -2.185115 18 8 0 2.989055 1.362977 -2.484677 19 1 0 2.758947 0.594662 0.227786 20 1 0 0.588873 0.737342 -2.625986 21 1 0 -1.041754 0.666380 -2.024030 22 1 0 0.602334 -1.584739 -2.751062 23 1 0 -1.051503 -1.561768 -2.240436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372572 0.000000 3 C 2.380335 1.392592 0.000000 4 C 2.716065 2.381736 1.374836 0.000000 5 C 2.987898 3.040227 2.681650 2.200436 0.000000 6 C 3.889437 4.230811 3.763545 2.784034 1.483063 7 O 3.781871 4.543844 4.455998 3.559330 2.303415 8 C 2.907096 3.848829 4.176230 3.672564 2.314889 9 C 2.265805 2.757841 3.061498 2.914855 1.378657 10 C 1.518764 2.500266 2.902242 2.562843 3.289975 11 C 2.549037 2.912508 2.517388 1.528590 2.866489 12 H 1.073750 2.124071 3.353670 3.779312 3.715412 13 H 2.129030 1.072977 2.134588 3.343120 3.762749 14 H 3.346026 2.137953 1.073518 2.128838 3.257650 15 H 3.783915 3.353160 2.120538 1.074022 2.591737 16 H 3.648529 3.312190 2.723730 2.507340 1.064360 17 O 4.924254 5.131823 4.407589 3.267760 2.434518 18 O 3.317137 4.485695 5.064277 4.657616 3.481188 19 H 2.470631 2.811556 3.412954 3.647915 2.183247 20 H 2.143659 3.366780 3.836531 3.347003 3.543556 21 H 2.109440 2.916835 3.394090 3.223640 4.317350 22 H 3.278266 3.811660 3.383576 2.177549 2.891630 23 H 3.265843 3.476180 2.979241 2.114979 3.875154 6 7 8 9 10 6 C 0.000000 7 O 1.394161 0.000000 8 C 2.299883 1.397219 0.000000 9 C 2.318206 2.306404 1.481896 0.000000 10 C 3.631214 3.362990 2.900106 2.871784 0.000000 11 C 2.932212 3.153343 3.301924 3.143661 1.551841 12 H 4.603998 4.255348 3.114711 2.664913 2.207163 13 H 5.090217 5.406705 4.571567 3.368439 3.459518 14 H 4.405077 5.282658 5.058159 3.810299 3.972418 15 H 2.878886 3.931396 4.349155 3.645847 3.529916 16 H 2.201317 3.261383 3.309479 2.181739 4.141783 17 O 1.191496 2.273252 3.430710 3.483033 4.504231 18 O 3.429368 2.273130 1.192379 2.436184 3.265262 19 H 3.299602 3.259486 2.210182 1.062687 3.501349 20 H 3.595371 2.920963 2.411012 2.922309 1.079053 21 H 4.663103 4.386600 3.923821 3.901642 1.085139 22 H 2.406391 2.499291 3.048402 3.271359 2.176423 23 H 3.881035 4.130708 4.344749 4.206026 2.152748 11 12 13 14 15 11 C 0.000000 12 H 3.510859 0.000000 13 H 3.984244 2.455680 0.000000 14 H 3.477455 4.230087 2.449994 0.000000 15 H 2.215733 4.840781 4.223555 2.445857 0.000000 16 H 3.589268 4.385685 3.847018 2.936740 2.630007 17 O 3.483321 5.717601 6.011828 4.904691 2.959715 18 O 4.043416 3.169647 5.118571 5.998511 5.417250 19 H 4.011398 2.542982 3.082897 4.020335 4.417551 20 H 2.192311 2.462818 4.258303 4.907926 4.229803 21 H 2.159484 2.593487 3.757129 4.402181 4.150359 22 H 1.078158 4.134008 4.878308 4.287690 2.539434 23 H 1.084509 4.200263 4.499620 3.817021 2.554278 16 17 18 19 20 16 H 0.000000 17 O 2.800079 0.000000 18 O 4.455224 4.498140 0.000000 19 H 2.634613 4.434318 2.828553 0.000000 20 H 4.532284 4.510227 2.484404 3.587979 0.000000 21 H 5.099476 5.454780 4.116414 4.418274 1.739635 22 H 3.714912 2.804805 3.802161 4.274845 2.325486 23 H 4.484845 4.228800 4.993987 5.026116 2.850507 21 22 23 21 H 0.000000 22 H 2.880823 0.000000 23 H 2.238654 1.731024 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587620 1.224202 -0.070105 2 6 0 2.396672 0.326942 -0.721499 3 6 0 2.179514 -1.035144 -0.529465 4 6 0 1.149711 -1.431974 0.290416 5 6 0 -0.428881 -0.737648 -1.076287 6 6 0 -1.567567 -1.047551 -0.178050 7 8 0 -2.025974 0.175346 0.309879 8 6 0 -1.313643 1.237019 -0.253730 9 6 0 -0.308775 0.633202 -1.160187 10 6 0 1.093034 0.909444 1.330951 11 6 0 0.781731 -0.599260 1.518327 12 1 0 1.625224 2.266178 -0.326643 13 1 0 3.040729 0.650285 -1.516432 14 1 0 2.667378 -1.746044 -1.169035 15 1 0 0.881351 -2.470902 0.336590 16 1 0 -0.175261 -1.436194 -1.838241 17 8 0 -2.047223 -2.091327 0.138372 18 8 0 -1.521757 2.374837 0.035796 19 1 0 0.042884 1.184516 -1.997858 20 1 0 0.238612 1.524114 1.568647 21 1 0 1.885367 1.188414 2.017910 22 1 0 -0.247114 -0.737276 1.809624 23 1 0 1.383961 -0.969335 2.340838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2105355 0.9003915 0.6829858 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5917044011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999272 0.025227 0.004413 0.028267 Ang= 4.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602622810 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004002648 -0.000279074 -0.003480945 2 6 -0.001059368 -0.003285566 0.001928830 3 6 -0.004118886 0.004398611 0.000352637 4 6 0.005690825 -0.001526134 -0.005072934 5 6 -0.003492484 -0.002367381 0.000668517 6 6 0.001304524 0.001944656 0.002425711 7 8 -0.002302322 -0.000269573 -0.006186896 8 6 -0.000392450 -0.002524149 0.004306248 9 6 -0.003678979 0.004655936 0.001687566 10 6 0.001010196 0.001936022 0.001409560 11 6 -0.001560918 -0.001009953 0.001429215 12 1 0.000152163 0.000071222 0.000614767 13 1 0.000919189 0.000548008 -0.000194213 14 1 0.000495347 -0.000207651 -0.000689010 15 1 0.000504140 -0.000192334 -0.000515085 16 1 -0.000381077 0.000286606 0.000186869 17 8 0.001005014 0.002169816 -0.001103956 18 8 0.002677805 -0.002411171 -0.000717119 19 1 0.000707150 0.000421859 0.000543944 20 1 -0.002377391 0.000551418 -0.000706009 21 1 0.000668088 0.001195841 0.000895840 22 1 -0.000159439 -0.002487807 0.001008480 23 1 0.000386222 -0.001619202 0.001207985 ------------------------------------------------------------------- Cartesian Forces: Max 0.006186896 RMS 0.002202001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004234684 RMS 0.001029282 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 21 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 --- -0.03006 0.00140 0.00346 0.01052 0.01874 Eigenvalues --- 0.02045 0.02185 0.02340 0.02386 0.03022 Eigenvalues --- 0.03182 0.03624 0.03735 0.03973 0.04288 Eigenvalues --- 0.04411 0.04821 0.04964 0.05144 0.05796 Eigenvalues --- 0.06479 0.07002 0.07115 0.07382 0.07691 Eigenvalues --- 0.08812 0.09009 0.09214 0.09923 0.10226 Eigenvalues --- 0.11112 0.11688 0.12564 0.13886 0.15453 Eigenvalues --- 0.15756 0.17605 0.19095 0.21781 0.22885 Eigenvalues --- 0.24668 0.26160 0.27280 0.29395 0.30616 Eigenvalues --- 0.33829 0.35413 0.35623 0.35730 0.36420 Eigenvalues --- 0.36426 0.36872 0.36968 0.36970 0.37022 Eigenvalues --- 0.38082 0.40340 0.41925 0.43802 0.44550 Eigenvalues --- 0.45639 1.11246 1.114491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.50513 0.42965 0.26681 -0.18355 -0.16983 D78 D80 D75 D3 D61 1 0.14645 0.14480 0.14455 -0.13538 -0.13421 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07878 -0.07712 -0.00397 -0.03006 2 R2 -0.32507 0.50513 -0.00077 0.00140 3 R3 0.01137 -0.01522 0.00134 0.00346 4 R4 0.00309 0.00040 -0.00223 0.01052 5 R5 -0.04790 0.07862 -0.00028 0.01874 6 R6 -0.00085 0.00101 -0.00036 0.02045 7 R7 0.07576 -0.07544 0.00008 0.02185 8 R8 -0.00104 0.00079 -0.00029 0.02340 9 R9 -0.33626 0.42965 0.00067 0.02386 10 R10 0.02220 -0.01294 0.00040 0.03022 11 R11 0.00297 -0.00117 0.00149 0.03182 12 R12 0.00743 -0.00296 -0.00097 0.03624 13 R13 0.08187 -0.06382 -0.00016 0.03735 14 R14 0.00821 -0.00464 -0.00100 0.03973 15 R15 -0.01197 -0.00476 0.00079 0.04288 16 R16 -0.00040 0.00255 0.00064 0.04411 17 R17 -0.00348 0.00623 0.00052 0.04821 18 R18 0.01644 -0.01618 -0.00010 0.04964 19 R19 -0.00069 0.00265 -0.00002 0.05144 20 R20 0.22928 0.26681 -0.00115 0.05796 21 R21 0.00884 -0.00636 -0.00064 0.06479 22 R22 0.01180 0.01524 -0.00136 0.07002 23 R23 0.00972 0.00367 0.00168 0.07115 24 R24 -0.00165 0.00116 0.00073 0.07382 25 R25 0.00190 0.00100 0.00123 0.07691 26 R26 -0.00203 0.00056 -0.00127 0.08812 27 A1 0.06057 -0.07045 -0.00126 0.09009 28 A2 -0.04636 0.02800 0.00278 0.09214 29 A3 -0.01803 0.01729 -0.00191 0.09923 30 A4 0.07743 -0.02706 -0.00053 0.10226 31 A5 0.03171 -0.05520 -0.00114 0.11112 32 A6 -0.00841 0.02043 -0.00193 0.11688 33 A7 -0.01705 0.01584 -0.00134 0.12564 34 A8 0.00272 -0.00550 -0.00068 0.13886 35 A9 0.02470 -0.01672 -0.00015 0.15453 36 A10 -0.01935 0.02179 -0.00146 0.15756 37 A11 0.02497 -0.01904 0.00116 0.17605 38 A12 0.00346 -0.00981 0.00023 0.19095 39 A13 0.06570 -0.02898 0.00501 0.21781 40 A14 -0.04326 0.02309 -0.00007 0.22885 41 A15 -0.01661 0.00684 0.00051 0.24668 42 A16 0.04478 -0.04960 0.00153 0.26160 43 A17 0.04486 -0.05656 -0.00621 0.27280 44 A18 -0.00742 0.02788 0.00553 0.29395 45 A19 0.03928 -0.04910 -0.00086 0.30616 46 A20 0.02625 -0.00563 -0.00178 0.33829 47 A21 0.10492 -0.05668 -0.00023 0.35413 48 A22 -0.00512 0.02069 0.00004 0.35623 49 A23 -0.02517 0.00153 -0.00042 0.35730 50 A24 -0.06165 0.03536 -0.00005 0.36420 51 A25 0.00546 -0.02187 0.00033 0.36426 52 A26 -0.00408 -0.00444 -0.00046 0.36872 53 A27 -0.00148 0.02594 0.00000 0.36968 54 A28 0.01413 0.00665 -0.00053 0.36970 55 A29 0.01108 -0.01349 0.00120 0.37022 56 A30 -0.01051 0.00565 0.00170 0.38082 57 A31 0.02716 -0.01018 0.00128 0.40340 58 A32 -0.00073 0.00790 -0.00044 0.41925 59 A33 -0.06316 0.04055 -0.00141 0.43802 60 A34 0.02992 -0.02482 0.00062 0.44550 61 A35 -0.00949 -0.02249 -0.00220 0.45639 62 A36 0.06019 -0.06413 -0.00008 1.11246 63 A37 0.13050 -0.07022 -0.00236 1.11449 64 A38 -0.02480 0.01001 0.000001000.00000 65 A39 -0.04875 0.03076 0.000001000.00000 66 A40 -0.01612 0.03639 0.000001000.00000 67 A41 -0.02285 0.01998 0.000001000.00000 68 A42 -0.03194 -0.01506 0.000001000.00000 69 A43 0.02101 -0.00042 0.000001000.00000 70 A44 0.04841 0.04270 0.000001000.00000 71 A45 -0.00528 -0.02614 0.000001000.00000 72 A46 -0.00947 -0.02547 0.000001000.00000 73 A47 -0.00911 0.01147 0.000001000.00000 74 A48 -0.01312 0.01031 0.000001000.00000 75 A49 0.00888 -0.02143 0.000001000.00000 76 A50 0.01053 0.01331 0.000001000.00000 77 A51 0.00029 -0.01175 0.000001000.00000 78 A52 0.00366 -0.00520 0.000001000.00000 79 A53 -0.08505 -0.01036 0.000001000.00000 80 D1 0.02362 -0.06745 0.000001000.00000 81 D2 0.07928 -0.10190 0.000001000.00000 82 D3 0.14073 -0.13538 0.000001000.00000 83 D4 0.19640 -0.16983 0.000001000.00000 84 D5 -0.04699 0.03725 0.000001000.00000 85 D6 0.00867 0.00279 0.000001000.00000 86 D7 0.00804 0.03792 0.000001000.00000 87 D8 0.00281 0.01523 0.000001000.00000 88 D9 0.01298 0.03605 0.000001000.00000 89 D10 0.02975 0.02781 0.000001000.00000 90 D11 0.02451 0.00512 0.000001000.00000 91 D12 0.03468 0.02594 0.000001000.00000 92 D13 0.01186 0.02568 0.000001000.00000 93 D14 0.00663 0.00299 0.000001000.00000 94 D15 0.01679 0.02381 0.000001000.00000 95 D16 -0.16211 0.09222 0.000001000.00000 96 D17 -0.18449 0.03327 0.000001000.00000 97 D18 -0.16838 0.07147 0.000001000.00000 98 D19 -0.05507 -0.00031 0.000001000.00000 99 D20 -0.07745 -0.05926 0.000001000.00000 100 D21 -0.06134 -0.02106 0.000001000.00000 101 D22 0.01953 -0.07225 0.000001000.00000 102 D23 -0.00284 -0.13120 0.000001000.00000 103 D24 0.01326 -0.09300 0.000001000.00000 104 D25 0.01964 0.03867 0.000001000.00000 105 D26 0.06509 0.00239 0.000001000.00000 106 D27 -0.03256 0.07130 0.000001000.00000 107 D28 0.01289 0.03503 0.000001000.00000 108 D29 -0.06158 0.02310 0.000001000.00000 109 D30 -0.14537 0.09430 0.000001000.00000 110 D31 0.02653 -0.05877 0.000001000.00000 111 D32 -0.11015 0.06080 0.000001000.00000 112 D33 -0.19393 0.13200 0.000001000.00000 113 D34 -0.02203 -0.02107 0.000001000.00000 114 D35 0.00923 0.02134 0.000001000.00000 115 D36 0.02427 0.02420 0.000001000.00000 116 D37 0.01225 0.03581 0.000001000.00000 117 D38 -0.01192 0.02928 0.000001000.00000 118 D39 0.00311 0.03214 0.000001000.00000 119 D40 -0.00890 0.04375 0.000001000.00000 120 D41 0.00343 0.03103 0.000001000.00000 121 D42 0.01846 0.03390 0.000001000.00000 122 D43 0.00645 0.04550 0.000001000.00000 123 D44 0.10734 -0.12472 0.000001000.00000 124 D45 0.10380 -0.08956 0.000001000.00000 125 D46 0.10651 -0.10319 0.000001000.00000 126 D47 0.01315 -0.06577 0.000001000.00000 127 D48 0.00961 -0.03060 0.000001000.00000 128 D49 0.01232 -0.04423 0.000001000.00000 129 D50 -0.06002 0.01758 0.000001000.00000 130 D51 -0.06356 0.05274 0.000001000.00000 131 D52 -0.06085 0.03911 0.000001000.00000 132 D53 0.05181 0.01028 0.000001000.00000 133 D54 0.05751 0.03116 0.000001000.00000 134 D55 0.00945 0.03056 0.000001000.00000 135 D56 0.01515 0.05145 0.000001000.00000 136 D57 0.19052 -0.08269 0.000001000.00000 137 D58 0.19622 -0.06180 0.000001000.00000 138 D59 -0.01176 -0.03718 0.000001000.00000 139 D60 -0.06534 0.04113 0.000001000.00000 140 D61 0.13088 -0.13421 0.000001000.00000 141 D62 0.04086 -0.08652 0.000001000.00000 142 D63 -0.01272 -0.00821 0.000001000.00000 143 D64 0.18350 -0.18355 0.000001000.00000 144 D65 -0.14243 0.02493 0.000001000.00000 145 D66 -0.19601 0.10324 0.000001000.00000 146 D67 0.00020 -0.07209 0.000001000.00000 147 D68 -0.00202 -0.04225 0.000001000.00000 148 D69 -0.00721 -0.06147 0.000001000.00000 149 D70 -0.00438 0.03591 0.000001000.00000 150 D71 -0.00028 0.03410 0.000001000.00000 151 D72 0.05208 -0.00163 0.000001000.00000 152 D73 0.00376 0.03262 0.000001000.00000 153 D74 0.01079 -0.01584 0.000001000.00000 154 D75 -0.18044 0.14455 0.000001000.00000 155 D76 -0.00105 0.03451 0.000001000.00000 156 D77 0.00598 -0.01395 0.000001000.00000 157 D78 -0.18526 0.14645 0.000001000.00000 158 D79 0.02111 -0.01560 0.000001000.00000 159 D80 -0.17013 0.14480 0.000001000.00000 160 D81 -0.05165 -0.05398 0.000001000.00000 161 D82 -0.05693 -0.04496 0.000001000.00000 162 D83 -0.06590 -0.04714 0.000001000.00000 163 D84 0.03876 0.03031 0.000001000.00000 164 D85 0.05483 -0.00262 0.000001000.00000 165 D86 0.04452 0.00308 0.000001000.00000 166 D87 0.01628 0.05805 0.000001000.00000 167 D88 0.03235 0.02512 0.000001000.00000 168 D89 0.02204 0.03083 0.000001000.00000 169 D90 0.02993 0.03565 0.000001000.00000 170 D91 0.04600 0.00272 0.000001000.00000 171 D92 0.03569 0.00842 0.000001000.00000 172 D93 -0.00310 0.09820 0.000001000.00000 173 D94 0.01509 0.05238 0.000001000.00000 174 D95 -0.00002 0.07577 0.000001000.00000 RFO step: Lambda0=5.156173598D-04 Lambda=-1.87469613D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03692158 RMS(Int)= 0.00087483 Iteration 2 RMS(Cart)= 0.00096939 RMS(Int)= 0.00035857 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00035857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59379 0.00159 0.00000 -0.00592 -0.00572 2.58806 R2 4.28175 -0.00327 0.00000 0.01487 0.01439 4.29614 R3 2.87005 -0.00123 0.00000 -0.00329 -0.00321 2.86684 R4 2.02909 0.00014 0.00000 0.00041 0.00041 2.02950 R5 2.63162 -0.00136 0.00000 0.00953 0.00981 2.64143 R6 2.02763 0.00004 0.00000 0.00031 0.00031 2.02795 R7 2.59806 0.00239 0.00000 -0.00812 -0.00803 2.59003 R8 2.02865 -0.00052 0.00000 -0.00094 -0.00094 2.02772 R9 4.15822 -0.00297 0.00000 0.09121 0.09138 4.24960 R10 2.88862 -0.00423 0.00000 -0.01739 -0.01745 2.87117 R11 2.02961 0.00024 0.00000 0.00009 0.00009 2.02969 R12 2.80258 0.00065 0.00000 -0.00293 -0.00264 2.79994 R13 2.60528 0.00074 0.00000 -0.00921 -0.00962 2.59566 R14 2.01135 -0.00006 0.00000 -0.00161 -0.00161 2.00974 R15 2.63458 -0.00076 0.00000 0.00102 0.00140 2.63598 R16 2.25160 -0.00164 0.00000 -0.00093 -0.00093 2.25067 R17 2.64036 -0.00021 0.00000 -0.00255 -0.00258 2.63778 R18 2.80038 0.00007 0.00000 -0.00010 -0.00066 2.79972 R19 2.25327 -0.00155 0.00000 -0.00157 -0.00157 2.25170 R20 4.55615 0.00151 0.00000 0.06611 0.06625 4.62240 R21 2.00819 0.00084 0.00000 0.00124 0.00124 2.00943 R22 2.93255 0.00390 0.00000 0.01534 0.01526 2.94781 R23 2.03911 -0.00029 0.00000 0.00026 0.00043 2.03954 R24 2.05062 -0.00035 0.00000 -0.00048 -0.00048 2.05014 R25 2.03742 -0.00007 0.00000 0.00058 0.00058 2.03801 R26 2.04942 -0.00020 0.00000 0.00010 0.00010 2.04953 A1 1.66545 -0.00027 0.00000 -0.01515 -0.01513 1.65032 A2 2.08779 -0.00077 0.00000 -0.00300 -0.00300 2.08479 A3 2.09478 0.00016 0.00000 0.00092 0.00061 2.09540 A4 1.68827 0.00076 0.00000 0.02024 0.01999 1.70826 A5 1.73907 -0.00021 0.00000 -0.02110 -0.02109 1.71798 A6 2.01852 0.00049 0.00000 0.00908 0.00930 2.02783 A7 2.07376 -0.00021 0.00000 0.00317 0.00317 2.07693 A8 2.10414 -0.00069 0.00000 -0.00710 -0.00714 2.09700 A9 2.08348 0.00082 0.00000 0.00053 0.00041 2.08389 A10 2.07299 0.00079 0.00000 0.00522 0.00502 2.07801 A11 2.08827 0.00006 0.00000 -0.00419 -0.00430 2.08397 A12 2.09965 -0.00103 0.00000 -0.00696 -0.00706 2.09259 A13 1.64676 -0.00072 0.00000 -0.00850 -0.00853 1.63823 A14 2.09685 -0.00077 0.00000 -0.00651 -0.00657 2.09028 A15 2.08519 0.00087 0.00000 0.00982 0.00983 2.09502 A16 1.72575 0.00104 0.00000 -0.00021 -0.00044 1.72531 A17 1.72407 0.00029 0.00000 -0.01126 -0.01103 1.71304 A18 2.01781 -0.00034 0.00000 0.00527 0.00513 2.02294 A19 1.67971 0.00004 0.00000 -0.01170 -0.01130 1.66841 A20 1.86403 0.00074 0.00000 0.00520 0.00469 1.86872 A21 1.63745 -0.00022 0.00000 -0.03265 -0.03222 1.60523 A22 1.88759 -0.00093 0.00000 0.00102 0.00066 1.88826 A23 2.07076 0.00085 0.00000 0.01365 0.01330 2.08406 A24 2.19971 -0.00017 0.00000 0.00719 0.00690 2.20661 A25 1.85577 0.00231 0.00000 0.00526 0.00490 1.86067 A26 2.28232 0.00104 0.00000 0.00532 0.00550 2.28782 A27 2.14492 -0.00336 0.00000 -0.01060 -0.01043 2.13449 A28 1.93660 -0.00280 0.00000 -0.01163 -0.01250 1.92410 A29 1.85755 0.00268 0.00000 0.00829 0.00774 1.86529 A30 2.13904 -0.00324 0.00000 -0.01011 -0.00856 2.13047 A31 1.68486 -0.00033 0.00000 -0.09925 -0.09929 1.58557 A32 2.28590 0.00058 0.00000 0.00246 0.00132 2.28722 A33 1.64516 -0.00068 0.00000 0.01382 0.01351 1.65867 A34 1.38494 0.00087 0.00000 0.07947 0.07972 1.46466 A35 1.87863 0.00000 0.00000 0.00001 -0.00037 1.87826 A36 1.73856 0.00062 0.00000 -0.02485 -0.02501 1.71355 A37 1.53774 0.00013 0.00000 0.01105 0.01130 1.54904 A38 1.88479 -0.00131 0.00000 -0.00318 -0.00330 1.88149 A39 2.20515 0.00035 0.00000 0.00496 0.00501 2.21016 A40 2.08883 0.00069 0.00000 0.00376 0.00382 2.09264 A41 1.95865 -0.00013 0.00000 0.00503 0.00475 1.96339 A42 1.92092 0.00015 0.00000 0.01125 0.01179 1.93271 A43 1.86810 -0.00074 0.00000 -0.01526 -0.01535 1.85274 A44 1.94805 -0.00001 0.00000 0.01093 0.00998 1.95803 A45 1.89649 0.00094 0.00000 -0.00137 -0.00113 1.89536 A46 1.86739 -0.00025 0.00000 -0.01288 -0.01261 1.85478 A47 1.96528 0.00017 0.00000 0.00147 0.00162 1.96690 A48 1.95737 -0.00142 0.00000 -0.01080 -0.01100 1.94637 A49 1.86467 -0.00139 0.00000 -0.01665 -0.01665 1.84802 A50 1.92677 0.00106 0.00000 0.02050 0.02040 1.94716 A51 1.88802 0.00167 0.00000 0.00652 0.00653 1.89455 A52 1.85596 -0.00007 0.00000 -0.00203 -0.00228 1.85368 A53 1.84986 -0.00081 0.00000 -0.01547 -0.01639 1.83348 D1 -1.13923 -0.00028 0.00000 -0.03267 -0.03234 -1.17158 D2 1.77818 -0.00054 0.00000 -0.04978 -0.04957 1.72861 D3 0.62212 0.00030 0.00000 -0.01868 -0.01863 0.60349 D4 -2.74365 0.00004 0.00000 -0.03580 -0.03586 -2.77951 D5 -2.96185 0.00010 0.00000 0.00143 0.00167 -2.96018 D6 -0.04444 -0.00016 0.00000 -0.01568 -0.01556 -0.06000 D7 0.88828 0.00018 0.00000 0.04585 0.04584 0.93412 D8 2.85163 -0.00100 0.00000 0.03208 0.03197 2.88360 D9 -1.34074 -0.00024 0.00000 0.03638 0.03624 -1.30450 D10 -1.21903 0.00088 0.00000 0.04819 0.04841 -1.17063 D11 0.74432 -0.00030 0.00000 0.03442 0.03453 0.77885 D12 2.83513 0.00046 0.00000 0.03873 0.03880 2.87393 D13 3.01286 0.00023 0.00000 0.03832 0.03863 3.05149 D14 -1.30697 -0.00095 0.00000 0.02455 0.02475 -1.28222 D15 0.78384 -0.00019 0.00000 0.02886 0.02902 0.81286 D16 -0.63699 -0.00044 0.00000 0.02682 0.02684 -0.61015 D17 -2.81771 -0.00045 0.00000 0.00041 0.00099 -2.81672 D18 1.44208 0.00017 0.00000 0.01830 0.01842 1.46050 D19 1.11131 -0.00046 0.00000 0.02053 0.02037 1.13168 D20 -1.06941 -0.00048 0.00000 -0.00588 -0.00548 -1.07489 D21 -3.09280 0.00015 0.00000 0.01201 0.01194 -3.08086 D22 2.92835 -0.00019 0.00000 0.00939 0.00929 2.93765 D23 0.74763 -0.00020 0.00000 -0.01702 -0.01656 0.73108 D24 -1.27576 0.00043 0.00000 0.00087 0.00087 -1.27489 D25 0.01655 0.00043 0.00000 0.00874 0.00874 0.02529 D26 2.93376 -0.00058 0.00000 -0.02162 -0.02172 2.91204 D27 -2.90356 0.00088 0.00000 0.02665 0.02683 -2.87673 D28 0.01365 -0.00013 0.00000 -0.00371 -0.00364 0.01002 D29 1.19726 -0.00073 0.00000 -0.01753 -0.01771 1.17954 D30 -0.59861 -0.00134 0.00000 -0.01070 -0.01069 -0.60929 D31 2.98873 -0.00064 0.00000 -0.03372 -0.03379 2.95494 D32 -1.71845 0.00014 0.00000 0.01265 0.01253 -1.70592 D33 2.76887 -0.00047 0.00000 0.01948 0.01956 2.78843 D34 0.07302 0.00022 0.00000 -0.00354 -0.00354 0.06948 D35 -3.06573 0.00139 0.00000 0.04597 0.04649 -3.01924 D36 -1.12627 0.00059 0.00000 0.04400 0.04413 -1.08214 D37 1.13385 0.00055 0.00000 0.03906 0.03912 1.17297 D38 -0.94625 0.00062 0.00000 0.03729 0.03774 -0.90851 D39 0.99322 -0.00019 0.00000 0.03531 0.03538 1.02860 D40 -3.02985 -0.00022 0.00000 0.03037 0.03036 -2.99948 D41 1.11026 0.00061 0.00000 0.03982 0.04016 1.15043 D42 3.04973 -0.00020 0.00000 0.03785 0.03780 3.08753 D43 -0.97334 -0.00023 0.00000 0.03291 0.03279 -0.94055 D44 0.51235 0.00085 0.00000 0.01784 0.01794 0.53029 D45 2.69824 0.00128 0.00000 0.03791 0.03780 2.73603 D46 -1.55797 -0.00040 0.00000 0.01965 0.01964 -1.53834 D47 -1.23894 0.00127 0.00000 0.02977 0.03001 -1.20894 D48 0.94695 0.00170 0.00000 0.04985 0.04986 0.99681 D49 2.97392 0.00002 0.00000 0.03159 0.03170 3.00563 D50 -3.05855 0.00049 0.00000 0.04127 0.04144 -3.01711 D51 -0.87266 0.00091 0.00000 0.06135 0.06130 -0.81137 D52 1.15431 -0.00077 0.00000 0.04309 0.04314 1.19745 D53 1.85199 -0.00023 0.00000 -0.00940 -0.01007 1.84191 D54 -1.26934 0.00012 0.00000 -0.00808 -0.00846 -1.27779 D55 -0.06770 -0.00083 0.00000 -0.01071 -0.01090 -0.07860 D56 3.09417 -0.00048 0.00000 -0.00938 -0.00928 3.08489 D57 -2.72391 -0.00031 0.00000 -0.05119 -0.05153 -2.77543 D58 0.43796 0.00004 0.00000 -0.04986 -0.04991 0.38805 D59 0.13071 0.00018 0.00000 -0.04735 -0.04751 0.08321 D60 -1.73166 0.00004 0.00000 -0.01776 -0.01763 -1.74929 D61 1.89357 0.00052 0.00000 -0.03037 -0.03038 1.86319 D62 1.92177 0.00017 0.00000 -0.05796 -0.05802 1.86374 D63 0.05939 0.00003 0.00000 -0.02837 -0.02815 0.03124 D64 -2.59856 0.00051 0.00000 -0.04098 -0.04090 -2.63946 D65 -1.75073 -0.00007 0.00000 -0.01159 -0.01169 -1.76242 D66 2.67008 -0.00021 0.00000 0.01800 0.01819 2.68826 D67 0.01212 0.00027 0.00000 0.00539 0.00544 0.01756 D68 0.04924 0.00118 0.00000 0.04791 0.04779 0.09703 D69 -3.11064 0.00093 0.00000 0.04692 0.04655 -3.06408 D70 -0.01401 -0.00109 0.00000 -0.06477 -0.06465 -0.07866 D71 -3.11951 -0.00143 0.00000 -0.08155 -0.08106 3.08262 D72 -1.69679 -0.00067 0.00000 -0.04983 -0.04901 -1.74580 D73 -1.98846 0.00075 0.00000 0.06824 0.06862 -1.91984 D74 -0.02992 0.00060 0.00000 0.05681 0.05695 0.02703 D75 2.66596 0.00009 0.00000 0.06900 0.06927 2.73522 D76 1.11284 0.00103 0.00000 0.08663 0.08680 1.19964 D77 3.07138 0.00088 0.00000 0.07520 0.07513 -3.13667 D78 -0.51593 0.00038 0.00000 0.08738 0.08745 -0.42848 D79 1.68231 0.00035 0.00000 -0.04207 -0.04224 1.64007 D80 -1.90500 -0.00015 0.00000 -0.02989 -0.02993 -1.93493 D81 1.60049 0.00196 0.00000 0.05601 0.05606 1.65655 D82 -0.26873 -0.00062 0.00000 0.05687 0.05742 -0.21131 D83 -2.55374 -0.00128 0.00000 0.06203 0.05934 -2.49440 D84 0.08005 -0.00022 0.00000 -0.02389 -0.02413 0.05592 D85 -2.12241 0.00070 0.00000 -0.02685 -0.02699 -2.14940 D86 2.13665 -0.00076 0.00000 -0.03936 -0.03953 2.09713 D87 2.24576 -0.00012 0.00000 0.00306 0.00305 2.24881 D88 0.04330 0.00080 0.00000 0.00009 0.00019 0.04349 D89 -1.98083 -0.00066 0.00000 -0.01242 -0.01235 -1.99317 D90 -1.98228 0.00016 0.00000 -0.00716 -0.00727 -1.98955 D91 2.09845 0.00108 0.00000 -0.01012 -0.01013 2.08832 D92 0.07432 -0.00038 0.00000 -0.02263 -0.02267 0.05165 D93 0.90548 0.00000 0.00000 -0.03907 -0.03910 0.86638 D94 -1.28131 0.00006 0.00000 -0.06192 -0.06186 -1.34317 D95 2.92931 -0.00093 0.00000 -0.05845 -0.05824 2.87108 Item Value Threshold Converged? Maximum Force 0.004235 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.173500 0.001800 NO RMS Displacement 0.037007 0.001200 NO Predicted change in Energy=-8.263704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406600 0.777310 -0.518327 2 6 0 0.028870 0.092438 0.605915 3 6 0 -0.071088 -1.300613 0.549213 4 6 0 0.240540 -1.943379 -0.620505 5 6 0 2.426222 -1.428585 -0.498635 6 6 0 2.773379 -1.954253 -1.839713 7 8 0 2.964935 -0.846114 -2.664989 8 6 0 2.888938 0.330909 -1.918503 9 6 0 2.520594 -0.058813 -0.537408 10 6 0 -0.028992 0.272313 -1.880946 11 6 0 -0.080862 -1.285138 -1.951617 12 1 0 0.650700 1.821286 -0.455620 13 1 0 0.028794 0.582146 1.560809 14 1 0 -0.155830 -1.860221 1.460824 15 1 0 0.336728 -3.013002 -0.637047 16 1 0 2.561909 -2.047037 0.355855 17 8 0 2.871814 -3.071248 -2.241104 18 8 0 3.080868 1.401763 -2.404525 19 1 0 2.757353 0.584131 0.275776 20 1 0 0.586624 0.695367 -2.659973 21 1 0 -1.029832 0.659397 -2.040517 22 1 0 0.544404 -1.667066 -2.742987 23 1 0 -1.094172 -1.585944 -2.194508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369543 0.000000 3 C 2.384447 1.397783 0.000000 4 C 2.727666 2.386098 1.370584 0.000000 5 C 2.990858 3.046447 2.711258 2.248793 0.000000 6 C 3.848264 4.207419 3.771632 2.811025 1.481666 7 O 3.713320 4.494461 4.444672 3.578580 2.307071 8 C 2.884747 3.822243 4.184882 3.724405 2.307802 9 C 2.273419 2.745679 3.072397 2.959246 1.373566 10 C 1.517067 2.494029 2.895089 2.563328 3.291188 11 C 2.558443 2.907014 2.500898 1.519355 2.901242 12 H 1.073966 2.121896 3.358113 3.790530 3.703511 13 H 2.122177 1.073143 2.139645 3.343836 3.745933 14 H 3.345136 2.139594 1.073022 2.120367 3.269982 15 H 3.792814 3.359091 2.122688 1.074067 2.625932 16 H 3.658754 3.325083 2.743577 2.520472 1.063506 17 O 4.884326 5.118278 4.425121 3.289686 2.435794 18 O 3.331575 4.482385 5.095315 4.737105 3.474457 19 H 2.488766 2.792020 3.409855 3.677767 2.181831 20 H 2.150760 3.367586 3.836065 3.352937 3.544951 21 H 2.096259 2.906182 3.386374 3.225635 4.322196 22 H 3.308032 3.817954 3.369229 2.161854 2.938576 23 H 3.262953 3.452616 2.942129 2.094445 3.910744 6 7 8 9 10 6 C 0.000000 7 O 1.394900 0.000000 8 C 2.289438 1.395852 0.000000 9 C 2.313566 2.311685 1.481548 0.000000 10 C 3.579467 3.290776 2.918760 2.900884 0.000000 11 C 2.933757 3.158880 3.381185 3.204907 1.559916 12 H 4.547106 4.165576 3.061202 2.652916 2.211980 13 H 5.052684 5.340246 4.511003 3.320001 3.456156 14 H 4.413916 5.271615 5.048912 3.794897 3.966260 15 H 2.916269 3.964268 4.397458 3.675109 3.531901 16 H 2.207678 3.275690 3.306701 2.180059 4.134662 17 O 1.191001 2.267062 3.417461 3.478606 4.441148 18 O 3.417076 2.265885 1.191547 2.435840 3.349779 19 H 3.304382 3.276705 2.212757 1.063344 3.537287 20 H 3.532027 2.834176 2.446069 2.968890 1.079278 21 H 4.619080 4.314475 3.934405 3.921821 1.084886 22 H 2.422130 2.557150 3.188811 3.369923 2.198428 23 H 3.901216 4.152716 4.428957 4.259652 2.164728 11 12 13 14 15 11 C 0.000000 12 H 3.524636 0.000000 13 H 3.979436 2.447085 0.000000 14 H 3.461372 4.228090 2.451375 0.000000 15 H 2.210880 4.847869 4.224983 2.443887 0.000000 16 H 3.590147 4.390346 3.844631 2.939722 2.621140 17 O 3.462989 5.661996 5.990376 4.933304 3.000509 18 O 4.173859 3.143238 5.070582 6.004805 5.490394 19 H 4.063362 2.550192 3.016015 3.983194 4.430806 20 H 2.206741 2.476079 4.258990 4.905429 4.231628 21 H 2.165563 2.585743 3.754491 4.401334 4.162178 22 H 1.078468 4.172762 4.883387 4.266107 2.507918 23 H 1.084563 4.204465 4.479294 3.783803 2.551402 16 17 18 19 20 16 H 0.000000 17 O 2.808780 0.000000 18 O 4.447835 4.480875 0.000000 19 H 2.639632 4.439548 2.820850 0.000000 20 H 4.529652 4.425487 2.604899 3.652815 0.000000 21 H 5.095879 5.401925 4.193025 4.440005 1.731459 22 H 3.717193 2.764137 3.995737 4.367833 2.364268 23 H 4.481505 4.235250 5.138235 5.064165 2.871604 21 22 23 21 H 0.000000 22 H 2.895533 0.000000 23 H 2.251535 1.729838 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501104 1.295945 -0.001601 2 6 0 2.352108 0.491014 -0.711199 3 6 0 2.234186 -0.896228 -0.586888 4 6 0 1.251525 -1.411406 0.217767 5 6 0 -0.418692 -0.709384 -1.114378 6 6 0 -1.511369 -1.091286 -0.189422 7 8 0 -1.992094 0.092571 0.370160 8 6 0 -1.373248 1.193722 -0.223894 9 6 0 -0.351891 0.661922 -1.156097 10 6 0 1.043672 0.864348 1.378969 11 6 0 0.858480 -0.680518 1.490464 12 1 0 1.461331 2.349491 -0.206201 13 1 0 2.940597 0.900204 -1.509873 14 1 0 2.741253 -1.532793 -1.286205 15 1 0 1.033506 -2.462846 0.194060 16 1 0 -0.131952 -1.379495 -1.888830 17 8 0 -1.950212 -2.158566 0.105217 18 8 0 -1.670830 2.313308 0.054953 19 1 0 -0.018405 1.256373 -1.972256 20 1 0 0.156286 1.403507 1.673411 21 1 0 1.826464 1.169384 2.065383 22 1 0 -0.141251 -0.938432 1.802091 23 1 0 1.522010 -1.052661 2.263455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2045906 0.8977457 0.6838781 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8003132041 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999516 -0.019404 -0.004248 -0.023925 Ang= -3.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603429628 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043440 -0.000780124 0.000547324 2 6 -0.000309821 0.000219035 -0.000452832 3 6 0.000469808 0.000057433 0.000458236 4 6 0.000119719 0.000340435 0.000151206 5 6 0.000561069 0.000372017 0.000334592 6 6 -0.000034376 0.000446429 -0.000360744 7 8 -0.001169340 -0.000099723 -0.000080860 8 6 0.000248372 0.000688238 -0.000034508 9 6 0.000226248 -0.000786723 0.000483489 10 6 0.000094626 0.000270662 0.000060379 11 6 -0.000080202 0.000157856 -0.000413748 12 1 -0.000067834 -0.000095841 -0.000096390 13 1 -0.000044996 -0.000104087 0.000048080 14 1 -0.000066985 0.000044138 0.000185222 15 1 0.000044383 0.000020788 -0.000042946 16 1 -0.000434189 -0.000044083 0.000040415 17 8 0.000276804 -0.000086255 0.000144065 18 8 0.000482407 -0.000164889 0.000116144 19 1 0.000002930 0.000028547 -0.000193004 20 1 -0.000100485 -0.000912005 -0.000588174 21 1 -0.000116101 -0.000084052 0.000102541 22 1 0.000063609 0.000191123 -0.000227603 23 1 -0.000122204 0.000321080 -0.000180886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169340 RMS 0.000340677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000734240 RMS 0.000159444 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 20 21 22 23 24 25 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 --- -0.03072 0.00153 0.00383 0.01010 0.01877 Eigenvalues --- 0.02046 0.02193 0.02346 0.02406 0.02984 Eigenvalues --- 0.03190 0.03577 0.03711 0.03928 0.04282 Eigenvalues --- 0.04456 0.04809 0.04977 0.05160 0.05793 Eigenvalues --- 0.06517 0.07095 0.07153 0.07453 0.07720 Eigenvalues --- 0.08757 0.09103 0.09276 0.09965 0.10301 Eigenvalues --- 0.11085 0.11745 0.12465 0.13923 0.15357 Eigenvalues --- 0.15700 0.17694 0.19110 0.21897 0.23117 Eigenvalues --- 0.24609 0.26175 0.27343 0.29467 0.30602 Eigenvalues --- 0.33985 0.35414 0.35624 0.35731 0.36420 Eigenvalues --- 0.36427 0.36872 0.36968 0.36971 0.37027 Eigenvalues --- 0.38137 0.40272 0.41984 0.43804 0.44470 Eigenvalues --- 0.45698 1.11246 1.114531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.51936 0.41893 0.27079 -0.18676 -0.16868 D78 D75 D61 D80 D3 1 0.14619 0.14497 -0.14171 0.14001 -0.13403 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07683 -0.07944 -0.00001 -0.03072 2 R2 -0.31020 0.51936 -0.00056 0.00153 3 R3 0.01395 -0.01490 -0.00034 0.00383 4 R4 0.00288 -0.00003 -0.00066 0.01010 5 R5 -0.04826 0.07795 0.00002 0.01877 6 R6 -0.00087 0.00103 -0.00001 0.02046 7 R7 0.07428 -0.07485 -0.00007 0.02193 8 R8 -0.00081 0.00124 0.00011 0.02346 9 R9 -0.33902 0.41893 -0.00013 0.02406 10 R10 0.02346 -0.00843 -0.00004 0.02984 11 R11 0.00283 -0.00116 -0.00011 0.03190 12 R12 0.00618 -0.00133 -0.00017 0.03577 13 R13 0.08009 -0.06607 -0.00005 0.03711 14 R14 0.00812 -0.00453 0.00016 0.03928 15 R15 -0.01223 -0.00651 0.00019 0.04282 16 R16 -0.00014 0.00252 -0.00012 0.04456 17 R17 -0.00191 0.00581 0.00003 0.04809 18 R18 0.01424 -0.01465 0.00013 0.04977 19 R19 -0.00029 0.00252 -0.00005 0.05160 20 R20 0.22172 0.27079 0.00011 0.05793 21 R21 0.00817 -0.00704 0.00010 0.06517 22 R22 0.00917 0.01173 0.00008 0.07095 23 R23 0.01068 0.00354 -0.00007 0.07153 24 R24 -0.00147 0.00127 -0.00002 0.07453 25 R25 0.00164 0.00185 0.00017 0.07720 26 R26 -0.00200 0.00087 -0.00002 0.08757 27 A1 0.06124 -0.07091 0.00008 0.09103 28 A2 -0.04371 0.03008 -0.00050 0.09276 29 A3 -0.01517 0.01474 -0.00009 0.09965 30 A4 0.07393 -0.03031 -0.00067 0.10301 31 A5 0.03203 -0.05282 0.00012 0.11085 32 A6 -0.00979 0.01858 0.00019 0.11745 33 A7 -0.01745 0.01553 0.00043 0.12465 34 A8 0.00428 -0.00485 0.00006 0.13923 35 A9 0.02421 -0.01757 0.00006 0.15357 36 A10 -0.01990 0.02016 0.00026 0.15700 37 A11 0.02537 -0.01932 0.00032 0.17694 38 A12 0.00521 -0.00773 -0.00009 0.19110 39 A13 0.06571 -0.02733 -0.00016 0.21897 40 A14 -0.04001 0.02471 0.00023 0.23117 41 A15 -0.01640 0.00422 -0.00021 0.24609 42 A16 0.04364 -0.04843 -0.00031 0.26175 43 A17 0.04402 -0.05540 0.00030 0.27343 44 A18 -0.00670 0.02439 -0.00092 0.29467 45 A19 0.03769 -0.04589 0.00010 0.30602 46 A20 0.02502 -0.00276 -0.00019 0.33985 47 A21 0.10734 -0.05665 0.00008 0.35414 48 A22 -0.00426 0.01950 0.00012 0.35624 49 A23 -0.02273 -0.00239 0.00006 0.35731 50 A24 -0.05765 0.03290 -0.00008 0.36420 51 A25 0.00318 -0.01992 -0.00009 0.36427 52 A26 -0.00432 -0.00677 0.00007 0.36872 53 A27 0.00105 0.02629 -0.00002 0.36968 54 A28 0.01710 0.00710 0.00014 0.36971 55 A29 0.00782 -0.01318 -0.00019 0.37027 56 A30 -0.00919 0.00663 0.00031 0.38137 57 A31 0.04798 -0.01440 -0.00034 0.40272 58 A32 0.00121 0.00657 0.00019 0.41984 59 A33 -0.06133 0.03742 0.00025 0.43804 60 A34 0.00933 -0.01996 0.00015 0.44470 61 A35 -0.01110 -0.02704 -0.00072 0.45698 62 A36 0.06100 -0.06101 -0.00012 1.11246 63 A37 0.12727 -0.07111 -0.00004 1.11453 64 A38 -0.02272 0.01114 0.000001000.00000 65 A39 -0.04831 0.03089 0.000001000.00000 66 A40 -0.01443 0.03430 0.000001000.00000 67 A41 -0.02290 0.01916 0.000001000.00000 68 A42 -0.03320 -0.01295 0.000001000.00000 69 A43 0.02328 0.00090 0.000001000.00000 70 A44 0.04690 0.03702 0.000001000.00000 71 A45 -0.00587 -0.02510 0.000001000.00000 72 A46 -0.00808 -0.02433 0.000001000.00000 73 A47 -0.00964 0.01109 0.000001000.00000 74 A48 -0.00971 0.01183 0.000001000.00000 75 A49 0.01144 -0.01838 0.000001000.00000 76 A50 0.00688 0.01047 0.000001000.00000 77 A51 -0.00123 -0.01358 0.000001000.00000 78 A52 0.00356 -0.00504 0.000001000.00000 79 A53 -0.08224 -0.00200 0.000001000.00000 80 D1 0.02730 -0.06261 0.000001000.00000 81 D2 0.08231 -0.09726 0.000001000.00000 82 D3 0.14110 -0.13403 0.000001000.00000 83 D4 0.19611 -0.16868 0.000001000.00000 84 D5 -0.04451 0.03960 0.000001000.00000 85 D6 0.01050 0.00495 0.000001000.00000 86 D7 -0.00140 0.04155 0.000001000.00000 87 D8 -0.00486 0.02171 0.000001000.00000 88 D9 0.00360 0.04197 0.000001000.00000 89 D10 0.01776 0.03075 0.000001000.00000 90 D11 0.01430 0.01091 0.000001000.00000 91 D12 0.02276 0.03117 0.000001000.00000 92 D13 0.00248 0.03125 0.000001000.00000 93 D14 -0.00097 0.01142 0.000001000.00000 94 D15 0.00748 0.03167 0.000001000.00000 95 D16 -0.16659 0.09550 0.000001000.00000 96 D17 -0.18491 0.04160 0.000001000.00000 97 D18 -0.17180 0.07619 0.000001000.00000 98 D19 -0.06105 0.00140 0.000001000.00000 99 D20 -0.07937 -0.05250 0.000001000.00000 100 D21 -0.06626 -0.01792 0.000001000.00000 101 D22 0.01290 -0.07054 0.000001000.00000 102 D23 -0.00543 -0.12445 0.000001000.00000 103 D24 0.00769 -0.08986 0.000001000.00000 104 D25 0.01859 0.03572 0.000001000.00000 105 D26 0.06597 0.00450 0.000001000.00000 106 D27 -0.03326 0.06837 0.000001000.00000 107 D28 0.01412 0.03715 0.000001000.00000 108 D29 -0.05736 0.02799 0.000001000.00000 109 D30 -0.13999 0.09616 0.000001000.00000 110 D31 0.03079 -0.05258 0.000001000.00000 111 D32 -0.10795 0.06106 0.000001000.00000 112 D33 -0.19057 0.12923 0.000001000.00000 113 D34 -0.01980 -0.01951 0.000001000.00000 114 D35 -0.00112 0.02491 0.000001000.00000 115 D36 0.01370 0.02833 0.000001000.00000 116 D37 0.00397 0.03923 0.000001000.00000 117 D38 -0.02010 0.03587 0.000001000.00000 118 D39 -0.00528 0.03929 0.000001000.00000 119 D40 -0.01500 0.05019 0.000001000.00000 120 D41 -0.00528 0.03543 0.000001000.00000 121 D42 0.00954 0.03885 0.000001000.00000 122 D43 -0.00018 0.04975 0.000001000.00000 123 D44 0.09806 -0.12171 0.000001000.00000 124 D45 0.09176 -0.08918 0.000001000.00000 125 D46 0.09764 -0.09971 0.000001000.00000 126 D47 0.00427 -0.06639 0.000001000.00000 127 D48 -0.00203 -0.03386 0.000001000.00000 128 D49 0.00385 -0.04439 0.000001000.00000 129 D50 -0.06776 0.01635 0.000001000.00000 130 D51 -0.07406 0.04887 0.000001000.00000 131 D52 -0.06818 0.03834 0.000001000.00000 132 D53 0.05150 0.01691 0.000001000.00000 133 D54 0.05655 0.03812 0.000001000.00000 134 D55 0.01101 0.03321 0.000001000.00000 135 D56 0.01606 0.05442 0.000001000.00000 136 D57 0.19403 -0.07547 0.000001000.00000 137 D58 0.19908 -0.05426 0.000001000.00000 138 D59 -0.00253 -0.03922 0.000001000.00000 139 D60 -0.05737 0.03634 0.000001000.00000 140 D61 0.13503 -0.14171 0.000001000.00000 141 D62 0.04809 -0.08426 0.000001000.00000 142 D63 -0.00674 -0.00871 0.000001000.00000 143 D64 0.18566 -0.18676 0.000001000.00000 144 D65 -0.13841 0.02228 0.000001000.00000 145 D66 -0.19324 0.09784 0.000001000.00000 146 D67 -0.00084 -0.08021 0.000001000.00000 147 D68 -0.00996 -0.04617 0.000001000.00000 148 D69 -0.01454 -0.06552 0.000001000.00000 149 D70 0.00625 0.03991 0.000001000.00000 150 D71 0.01362 0.03879 0.000001000.00000 151 D72 0.05536 0.00576 0.000001000.00000 152 D73 -0.00628 0.03241 0.000001000.00000 153 D74 -0.00023 -0.01838 0.000001000.00000 154 D75 -0.18789 0.14497 0.000001000.00000 155 D76 -0.01472 0.03363 0.000001000.00000 156 D77 -0.00866 -0.01716 0.000001000.00000 157 D78 -0.19633 0.14619 0.000001000.00000 158 D79 0.03209 -0.02333 0.000001000.00000 159 D80 -0.15557 0.14001 0.000001000.00000 160 D81 -0.06831 -0.04442 0.000001000.00000 161 D82 -0.07820 -0.03137 0.000001000.00000 162 D83 -0.08361 -0.03507 0.000001000.00000 163 D84 0.04686 0.02531 0.000001000.00000 164 D85 0.06206 -0.00796 0.000001000.00000 165 D86 0.05451 0.00047 0.000001000.00000 166 D87 0.02152 0.05289 0.000001000.00000 167 D88 0.03671 0.01962 0.000001000.00000 168 D89 0.02917 0.02806 0.000001000.00000 169 D90 0.03543 0.02889 0.000001000.00000 170 D91 0.05063 -0.00438 0.000001000.00000 171 D92 0.04309 0.00406 0.000001000.00000 172 D93 0.01146 0.09165 0.000001000.00000 173 D94 0.03177 0.04772 0.000001000.00000 174 D95 0.01794 0.07283 0.000001000.00000 RFO step: Lambda0=6.255010289D-09 Lambda=-2.69738947D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03138607 RMS(Int)= 0.00060511 Iteration 2 RMS(Cart)= 0.00071281 RMS(Int)= 0.00025944 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58806 -0.00034 0.00000 -0.00046 -0.00035 2.58771 R2 4.29614 0.00017 0.00000 -0.01746 -0.01782 4.27832 R3 2.86684 0.00022 0.00000 0.00288 0.00267 2.86951 R4 2.02950 -0.00011 0.00000 -0.00042 -0.00042 2.02908 R5 2.64143 -0.00032 0.00000 -0.00066 -0.00043 2.64100 R6 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R7 2.59003 0.00025 0.00000 -0.00033 -0.00021 2.58982 R8 2.02772 0.00014 0.00000 0.00066 0.00066 2.02838 R9 4.24960 -0.00018 0.00000 0.02545 0.02543 4.27503 R10 2.87117 0.00060 0.00000 0.00112 0.00115 2.87232 R11 2.02969 -0.00002 0.00000 -0.00016 -0.00016 2.02954 R12 2.79994 0.00005 0.00000 -0.00147 -0.00143 2.79852 R13 2.59566 -0.00055 0.00000 -0.00303 -0.00335 2.59231 R14 2.00974 0.00000 0.00000 -0.00050 -0.00050 2.00923 R15 2.63598 -0.00029 0.00000 0.00133 0.00147 2.63745 R16 2.25067 0.00006 0.00000 0.00012 0.00012 2.25078 R17 2.63778 -0.00008 0.00000 -0.00163 -0.00160 2.63618 R18 2.79972 0.00033 0.00000 0.00219 0.00203 2.80175 R19 2.25170 -0.00012 0.00000 -0.00078 -0.00078 2.25092 R20 4.62240 0.00009 0.00000 -0.00333 -0.00304 4.61937 R21 2.00943 -0.00013 0.00000 -0.00037 -0.00037 2.00906 R22 2.94781 -0.00073 0.00000 -0.00428 -0.00430 2.94352 R23 2.03954 0.00002 0.00000 -0.00023 -0.00006 2.03948 R24 2.05014 0.00006 0.00000 0.00003 0.00003 2.05016 R25 2.03801 0.00014 0.00000 0.00130 0.00130 2.03931 R26 2.04953 0.00007 0.00000 0.00058 0.00058 2.05011 A1 1.65032 0.00006 0.00000 -0.00106 -0.00092 1.64940 A2 2.08479 0.00017 0.00000 0.00176 0.00181 2.08660 A3 2.09540 -0.00005 0.00000 -0.00155 -0.00154 2.09386 A4 1.70826 0.00001 0.00000 0.01167 0.01117 1.71943 A5 1.71798 -0.00001 0.00000 -0.00501 -0.00486 1.71312 A6 2.02783 -0.00014 0.00000 -0.00242 -0.00242 2.02540 A7 2.07693 0.00002 0.00000 -0.00069 -0.00084 2.07609 A8 2.09700 0.00010 0.00000 -0.00049 -0.00045 2.09655 A9 2.08389 -0.00014 0.00000 -0.00155 -0.00154 2.08235 A10 2.07801 -0.00019 0.00000 -0.00209 -0.00220 2.07581 A11 2.08397 -0.00003 0.00000 -0.00040 -0.00037 2.08360 A12 2.09259 0.00025 0.00000 0.00405 0.00410 2.09669 A13 1.63823 -0.00003 0.00000 -0.00097 -0.00081 1.63742 A14 2.09028 0.00013 0.00000 0.00142 0.00141 2.09169 A15 2.09502 -0.00005 0.00000 0.00058 0.00063 2.09565 A16 1.72531 0.00006 0.00000 -0.00151 -0.00198 1.72333 A17 1.71304 -0.00005 0.00000 -0.00133 -0.00114 1.71190 A18 2.02294 -0.00007 0.00000 -0.00043 -0.00044 2.02250 A19 1.66841 -0.00020 0.00000 0.00161 0.00165 1.67006 A20 1.86872 0.00007 0.00000 0.00306 0.00252 1.87124 A21 1.60523 -0.00004 0.00000 -0.02003 -0.01960 1.58563 A22 1.88826 -0.00003 0.00000 -0.00150 -0.00154 1.88671 A23 2.08406 0.00009 0.00000 0.00659 0.00660 2.09065 A24 2.20661 0.00002 0.00000 0.00348 0.00338 2.20999 A25 1.86067 0.00011 0.00000 0.00124 0.00100 1.86167 A26 2.28782 -0.00017 0.00000 0.00043 0.00055 2.28837 A27 2.13449 0.00005 0.00000 -0.00166 -0.00155 2.13294 A28 1.92410 -0.00004 0.00000 -0.00211 -0.00235 1.92175 A29 1.86529 -0.00012 0.00000 -0.00193 -0.00229 1.86300 A30 2.13047 -0.00005 0.00000 0.00231 0.00323 2.13370 A31 1.58557 -0.00041 0.00000 -0.08663 -0.08659 1.49898 A32 2.28722 0.00017 0.00000 -0.00032 -0.00089 2.28633 A33 1.65867 0.00007 0.00000 0.00627 0.00548 1.66415 A34 1.46466 0.00020 0.00000 0.06567 0.06615 1.53081 A35 1.87826 -0.00012 0.00000 -0.00173 -0.00195 1.87631 A36 1.71355 -0.00006 0.00000 -0.01613 -0.01632 1.69723 A37 1.54904 0.00012 0.00000 0.01865 0.01878 1.56782 A38 1.88149 0.00006 0.00000 0.00175 0.00165 1.88314 A39 2.21016 0.00003 0.00000 0.00068 0.00067 2.21083 A40 2.09264 -0.00007 0.00000 -0.00442 -0.00421 2.08843 A41 1.96339 0.00007 0.00000 0.00064 0.00062 1.96401 A42 1.93271 0.00023 0.00000 0.01375 0.01358 1.94629 A43 1.85274 -0.00002 0.00000 -0.00249 -0.00242 1.85032 A44 1.95803 -0.00028 0.00000 -0.00973 -0.00979 1.94824 A45 1.89536 -0.00007 0.00000 -0.00146 -0.00147 1.89389 A46 1.85478 0.00008 0.00000 -0.00077 -0.00058 1.85420 A47 1.96690 -0.00019 0.00000 -0.00177 -0.00192 1.96498 A48 1.94637 0.00024 0.00000 0.00155 0.00150 1.94787 A49 1.84802 0.00026 0.00000 0.00260 0.00275 1.85077 A50 1.94716 -0.00011 0.00000 0.00003 0.00007 1.94723 A51 1.89455 -0.00017 0.00000 -0.00325 -0.00319 1.89136 A52 1.85368 -0.00001 0.00000 0.00098 0.00095 1.85463 A53 1.83348 0.00000 0.00000 0.00726 0.00597 1.83945 D1 -1.17158 0.00005 0.00000 -0.00309 -0.00270 -1.17428 D2 1.72861 -0.00003 0.00000 -0.01611 -0.01583 1.71278 D3 0.60349 0.00013 0.00000 0.01023 0.01015 0.61365 D4 -2.77951 0.00005 0.00000 -0.00279 -0.00297 -2.78249 D5 -2.96018 0.00004 0.00000 0.00376 0.00388 -2.95630 D6 -0.06000 -0.00004 0.00000 -0.00926 -0.00925 -0.06925 D7 0.93412 0.00009 0.00000 0.04251 0.04250 0.97662 D8 2.88360 0.00010 0.00000 0.03749 0.03733 2.92093 D9 -1.30450 0.00004 0.00000 0.03494 0.03483 -1.26968 D10 -1.17063 -0.00009 0.00000 0.03889 0.03885 -1.13177 D11 0.77885 -0.00009 0.00000 0.03387 0.03368 0.81253 D12 2.87393 -0.00014 0.00000 0.03132 0.03118 2.90512 D13 3.05149 0.00005 0.00000 0.03976 0.03984 3.09133 D14 -1.28222 0.00006 0.00000 0.03474 0.03467 -1.24755 D15 0.81286 0.00000 0.00000 0.03219 0.03217 0.84503 D16 -0.61015 -0.00008 0.00000 0.01576 0.01589 -0.59426 D17 -2.81672 0.00005 0.00000 0.01731 0.01764 -2.79908 D18 1.46050 -0.00014 0.00000 0.01277 0.01291 1.47341 D19 1.13168 0.00003 0.00000 0.02191 0.02195 1.15364 D20 -1.07489 0.00017 0.00000 0.02345 0.02370 -1.05119 D21 -3.08086 -0.00003 0.00000 0.01892 0.01898 -3.06188 D22 2.93765 -0.00001 0.00000 0.02183 0.02176 2.95941 D23 0.73108 0.00013 0.00000 0.02338 0.02351 0.75459 D24 -1.27489 -0.00007 0.00000 0.01885 0.01879 -1.25611 D25 0.02529 -0.00014 0.00000 -0.02141 -0.02142 0.00387 D26 2.91204 0.00000 0.00000 -0.01396 -0.01404 2.89799 D27 -2.87673 -0.00010 0.00000 -0.00864 -0.00855 -2.88528 D28 0.01002 0.00004 0.00000 -0.00119 -0.00118 0.00884 D29 1.17954 0.00016 0.00000 0.00300 0.00266 1.18220 D30 -0.60929 0.00008 0.00000 0.00507 0.00518 -0.60411 D31 2.95494 0.00007 0.00000 0.00097 0.00095 2.95589 D32 -1.70592 0.00005 0.00000 -0.00382 -0.00410 -1.71002 D33 2.78843 -0.00003 0.00000 -0.00175 -0.00157 2.78685 D34 0.06948 -0.00003 0.00000 -0.00585 -0.00580 0.06367 D35 -3.01924 -0.00002 0.00000 0.03759 0.03784 -2.98140 D36 -1.08214 -0.00011 0.00000 0.03726 0.03736 -1.04477 D37 1.17297 -0.00009 0.00000 0.03345 0.03356 1.20653 D38 -0.90851 0.00012 0.00000 0.03857 0.03878 -0.86973 D39 1.02860 0.00002 0.00000 0.03824 0.03830 1.06689 D40 -2.99948 0.00005 0.00000 0.03443 0.03450 -2.96499 D41 1.15043 0.00004 0.00000 0.03742 0.03755 1.18798 D42 3.08753 -0.00005 0.00000 0.03709 0.03708 3.12461 D43 -0.94055 -0.00002 0.00000 0.03328 0.03327 -0.90728 D44 0.53029 0.00001 0.00000 0.02110 0.02110 0.55138 D45 2.73603 -0.00009 0.00000 0.02097 0.02086 2.75690 D46 -1.53834 0.00016 0.00000 0.02438 0.02431 -1.51403 D47 -1.20894 -0.00002 0.00000 0.02280 0.02289 -1.18604 D48 0.99681 -0.00013 0.00000 0.02267 0.02266 1.01947 D49 3.00563 0.00013 0.00000 0.02608 0.02610 3.03173 D50 -3.01711 0.00002 0.00000 0.02525 0.02538 -2.99173 D51 -0.81137 -0.00008 0.00000 0.02512 0.02515 -0.78622 D52 1.19745 0.00017 0.00000 0.02853 0.02859 1.22604 D53 1.84191 -0.00009 0.00000 0.00393 0.00324 1.84515 D54 -1.27779 -0.00007 0.00000 0.00374 0.00332 -1.27447 D55 -0.07860 -0.00009 0.00000 0.00034 0.00024 -0.07836 D56 3.08489 -0.00006 0.00000 0.00015 0.00032 3.08521 D57 -2.77543 -0.00025 0.00000 -0.01733 -0.01756 -2.79299 D58 0.38805 -0.00022 0.00000 -0.01752 -0.01747 0.37058 D59 0.08321 0.00003 0.00000 -0.04548 -0.04546 0.03775 D60 -1.74929 0.00013 0.00000 -0.02727 -0.02693 -1.77622 D61 1.86319 0.00011 0.00000 -0.02165 -0.02159 1.84159 D62 1.86374 -0.00017 0.00000 -0.04301 -0.04319 1.82055 D63 0.03124 -0.00008 0.00000 -0.02481 -0.02466 0.00658 D64 -2.63946 -0.00010 0.00000 -0.01919 -0.01932 -2.65879 D65 -1.76242 0.00002 0.00000 -0.02289 -0.02293 -1.78535 D66 2.68826 0.00012 0.00000 -0.00468 -0.00440 2.68387 D67 0.01756 0.00010 0.00000 0.00094 0.00094 0.01850 D68 0.09703 0.00022 0.00000 0.02618 0.02620 0.12323 D69 -3.06408 0.00019 0.00000 0.02638 0.02615 -3.03793 D70 -0.07866 -0.00025 0.00000 -0.04088 -0.04073 -0.11938 D71 3.08262 -0.00018 0.00000 -0.04380 -0.04352 3.03910 D72 -1.74580 -0.00020 0.00000 -0.02083 -0.02041 -1.76621 D73 -1.91984 0.00034 0.00000 0.04849 0.04868 -1.87116 D74 0.02703 0.00020 0.00000 0.04062 0.04051 0.06754 D75 2.73522 0.00025 0.00000 0.03693 0.03702 2.77225 D76 1.19964 0.00026 0.00000 0.05181 0.05187 1.25150 D77 -3.13667 0.00012 0.00000 0.04394 0.04370 -3.09298 D78 -0.42848 0.00016 0.00000 0.04025 0.04021 -0.38827 D79 1.64007 -0.00022 0.00000 -0.04859 -0.04884 1.59123 D80 -1.93493 -0.00017 0.00000 -0.05228 -0.05232 -1.98726 D81 1.65655 0.00009 0.00000 0.06591 0.06652 1.72307 D82 -0.21131 0.00026 0.00000 0.07595 0.07631 -0.13500 D83 -2.49440 0.00008 0.00000 0.07508 0.07354 -2.42087 D84 0.05592 -0.00004 0.00000 -0.02839 -0.02843 0.02749 D85 -2.14940 -0.00012 0.00000 -0.02907 -0.02897 -2.17837 D86 2.09713 0.00005 0.00000 -0.02829 -0.02821 2.06891 D87 2.24881 0.00010 0.00000 -0.01718 -0.01755 2.23126 D88 0.04349 0.00002 0.00000 -0.01787 -0.01809 0.02540 D89 -1.99317 0.00019 0.00000 -0.01709 -0.01733 -2.01050 D90 -1.98955 -0.00001 0.00000 -0.02476 -0.02487 -2.01442 D91 2.08832 -0.00009 0.00000 -0.02545 -0.02541 2.06291 D92 0.05165 0.00009 0.00000 -0.02467 -0.02465 0.02700 D93 0.86638 -0.00023 0.00000 -0.05821 -0.05836 0.80802 D94 -1.34317 -0.00029 0.00000 -0.06237 -0.06225 -1.40542 D95 2.87108 -0.00010 0.00000 -0.05473 -0.05475 2.81633 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.133250 0.001800 NO RMS Displacement 0.031395 0.001200 NO Predicted change in Energy=-1.503606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416215 0.765503 -0.537977 2 6 0 0.028541 0.100187 0.594366 3 6 0 -0.068552 -1.293577 0.560319 4 6 0 0.231777 -1.950921 -0.604112 5 6 0 2.430933 -1.428996 -0.508798 6 6 0 2.757338 -1.920092 -1.867247 7 8 0 2.935832 -0.791504 -2.668711 8 6 0 2.904519 0.362595 -1.885696 9 6 0 2.524079 -0.060392 -0.516566 10 6 0 -0.015524 0.244786 -1.897476 11 6 0 -0.099953 -1.309935 -1.941791 12 1 0 0.661294 1.809762 -0.489153 13 1 0 0.030134 0.603694 1.542062 14 1 0 -0.148264 -1.838584 1.481593 15 1 0 0.330392 -3.020360 -0.608338 16 1 0 2.562682 -2.068954 0.329995 17 8 0 2.850203 -3.026329 -2.298810 18 8 0 3.136921 1.441394 -2.334012 19 1 0 2.757254 0.564851 0.311074 20 1 0 0.610743 0.631767 -2.686656 21 1 0 -1.007265 0.648705 -2.071559 22 1 0 0.503541 -1.717457 -2.738217 23 1 0 -1.124344 -1.590492 -2.162820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369357 0.000000 3 C 2.383499 1.397557 0.000000 4 C 2.723482 2.384261 1.370474 0.000000 5 C 2.979222 3.053991 2.721906 2.262250 0.000000 6 C 3.802661 4.193733 3.777730 2.823989 1.480911 7 O 3.648666 4.460395 4.439036 3.594264 2.307930 8 C 2.858380 3.806680 4.191067 3.760102 2.308664 9 C 2.263990 2.736360 3.066294 2.972611 1.371792 10 C 1.518481 2.496423 2.900023 2.560289 3.273396 11 C 2.558235 2.904660 2.502361 1.519965 2.910847 12 H 1.073744 2.120622 3.356305 3.786878 3.690740 13 H 2.121746 1.073149 2.138504 3.342571 3.755223 14 H 3.343437 2.139454 1.073374 2.123020 3.283546 15 H 3.787489 3.357890 2.122898 1.073984 2.637161 16 H 3.659896 3.346182 2.752753 2.513883 1.063239 17 O 4.837646 5.109535 4.438038 3.299191 2.435447 18 O 3.329386 4.476188 5.111974 4.789595 3.474042 19 H 2.498322 2.782452 3.391321 3.680314 2.180391 20 H 2.161608 3.374410 3.835524 3.339294 3.507549 21 H 2.095665 2.912202 3.403002 3.232133 4.310483 22 H 3.318700 3.825646 3.374508 2.163970 2.961141 23 H 3.250254 3.433601 2.935702 2.097271 3.924521 6 7 8 9 10 6 C 0.000000 7 O 1.395678 0.000000 8 C 2.287501 1.395005 0.000000 9 C 2.310245 2.309934 1.482623 0.000000 10 C 3.518006 3.221677 2.922442 2.906825 0.000000 11 C 2.922663 3.164361 3.439092 3.237000 1.557642 12 H 4.494925 4.085411 3.012753 2.639734 2.211472 13 H 5.042869 5.302855 4.479927 3.301321 3.458515 14 H 4.434398 5.275704 5.050080 3.781008 3.971921 15 H 2.947118 4.000157 4.438711 3.685389 3.527423 16 H 2.210864 3.280755 3.307351 2.180017 4.118515 17 O 1.191063 2.266848 3.414443 3.475562 4.367339 18 O 3.414900 2.266781 1.191136 2.435990 3.400050 19 H 3.304546 3.278827 2.210971 1.063150 3.559274 20 H 3.433844 2.726181 2.444463 2.974766 1.079245 21 H 4.562093 4.240143 3.926634 3.923164 1.084899 22 H 2.424717 2.603509 3.289088 3.429894 2.196968 23 H 3.906847 4.168854 4.485876 4.285131 2.160586 11 12 13 14 15 11 C 0.000000 12 H 3.524510 0.000000 13 H 3.976950 2.445158 0.000000 14 H 3.464298 4.224885 2.449532 0.000000 15 H 2.211074 4.842911 4.224706 2.448166 0.000000 16 H 3.581445 4.396671 3.876333 2.954399 2.601684 17 O 3.431748 5.608383 5.990172 4.969204 3.034333 18 O 4.266264 3.109329 5.037640 6.009121 5.546332 19 H 4.093148 2.565777 2.992328 3.948247 4.425915 20 H 2.197754 2.493842 4.268484 4.904389 4.211417 21 H 2.162481 2.576073 3.759851 4.421467 4.170417 22 H 1.079154 4.186221 4.892100 4.271571 2.502783 23 H 1.084870 4.189438 4.457962 3.781009 2.564604 16 17 18 19 20 16 H 0.000000 17 O 2.812446 0.000000 18 O 4.444010 4.477052 0.000000 19 H 2.641051 4.440351 2.812286 0.000000 20 H 4.494902 4.306655 2.676085 3.687598 0.000000 21 H 5.088973 5.332690 4.227471 4.455960 1.731064 22 H 3.711810 2.722692 4.132361 4.425645 2.352234 23 H 4.476295 4.228138 5.232592 5.082565 2.867641 21 22 23 21 H 0.000000 22 H 2.885427 0.000000 23 H 2.244111 1.731246 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418929 1.341787 0.061976 2 6 0 2.318952 0.625042 -0.680567 3 6 0 2.275817 -0.771034 -0.632856 4 6 0 1.331012 -1.378782 0.152118 5 6 0 -0.398178 -0.693022 -1.135287 6 6 0 -1.459855 -1.128946 -0.199387 7 8 0 -1.968089 0.026682 0.395709 8 6 0 -1.420624 1.158198 -0.209263 9 6 0 -0.376887 0.678558 -1.146669 10 6 0 0.982328 0.818617 1.418979 11 6 0 0.910919 -0.736730 1.464210 12 1 0 1.321472 2.400410 -0.088841 13 1 0 2.881786 1.107020 -1.456818 14 1 0 2.812595 -1.339922 -1.367954 15 1 0 1.166706 -2.437274 0.074400 16 1 0 -0.089468 -1.338711 -1.921583 17 8 0 -1.859507 -2.215507 0.080427 18 8 0 -1.781101 2.260818 0.061092 19 1 0 -0.063387 1.302072 -1.948689 20 1 0 0.054403 1.268801 1.736877 21 1 0 1.737313 1.149428 2.124363 22 1 0 -0.061817 -1.080144 1.781107 23 1 0 1.615483 -1.089744 2.209806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026867 0.8988155 0.6857944 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0298935498 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 -0.015333 -0.000534 -0.020290 Ang= -2.92 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603553606 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457312 0.000867266 -0.000329999 2 6 0.000834097 0.000229198 0.000109705 3 6 -0.000299283 -0.000667181 -0.001023290 4 6 -0.000427216 -0.000307451 0.000326205 5 6 0.000040474 -0.000469320 -0.000070794 6 6 -0.000317435 -0.000396960 -0.000475860 7 8 0.000262473 -0.000160299 0.000321825 8 6 -0.000681186 0.000641920 0.000522014 9 6 0.000816338 0.000456248 -0.000179616 10 6 0.000075973 0.000238002 -0.000087325 11 6 -0.000296590 -0.000359785 0.000309505 12 1 -0.000015127 0.000197309 -0.000101791 13 1 -0.000206766 0.000135138 -0.000053131 14 1 0.000061056 -0.000057927 -0.000273188 15 1 0.000008830 -0.000040786 0.000093359 16 1 0.000099913 -0.000070086 -0.000109110 17 8 0.000060854 -0.000132736 0.000066601 18 8 -0.000024956 0.000019406 -0.000207655 19 1 -0.000066400 0.000008408 0.000164509 20 1 0.000361547 0.000252117 0.000373580 21 1 0.000063336 0.000092398 0.000092556 22 1 -0.000075809 -0.000106390 0.000401992 23 1 0.000183188 -0.000368491 0.000129909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023290 RMS 0.000344687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952913 RMS 0.000196528 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 22 23 24 25 26 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03141 0.00086 0.00329 0.00985 0.01865 Eigenvalues --- 0.02042 0.02189 0.02348 0.02428 0.02972 Eigenvalues --- 0.03191 0.03554 0.03692 0.03884 0.04268 Eigenvalues --- 0.04485 0.04792 0.04997 0.05177 0.05804 Eigenvalues --- 0.06505 0.07101 0.07149 0.07455 0.07724 Eigenvalues --- 0.08717 0.09104 0.09196 0.09964 0.10186 Eigenvalues --- 0.11057 0.11796 0.12407 0.13938 0.15349 Eigenvalues --- 0.15688 0.17744 0.19082 0.22032 0.23253 Eigenvalues --- 0.24563 0.26151 0.27426 0.29500 0.30588 Eigenvalues --- 0.34055 0.35414 0.35626 0.35731 0.36420 Eigenvalues --- 0.36427 0.36873 0.36968 0.36971 0.37031 Eigenvalues --- 0.38144 0.40215 0.41991 0.43756 0.44407 Eigenvalues --- 0.45800 1.11246 1.114581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.53603 0.41249 0.25635 -0.19228 -0.16918 D78 D75 D61 D80 D3 1 0.15078 0.15003 -0.14780 0.13895 -0.13534 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07495 -0.08104 0.00045 -0.03141 2 R2 -0.29805 0.53603 0.00018 0.00086 3 R3 0.01540 -0.01573 0.00007 0.00329 4 R4 0.00288 0.00004 0.00024 0.00985 5 R5 -0.04735 0.07924 -0.00005 0.01865 6 R6 -0.00084 0.00109 -0.00003 0.02042 7 R7 0.07288 -0.07612 -0.00016 0.02189 8 R8 -0.00091 0.00111 -0.00007 0.02348 9 R9 -0.33476 0.41249 0.00030 0.02428 10 R10 0.02142 -0.00804 0.00004 0.02972 11 R11 0.00278 -0.00110 -0.00001 0.03191 12 R12 0.00543 0.00048 0.00006 0.03554 13 R13 0.07879 -0.06715 0.00013 0.03692 14 R14 0.00797 -0.00461 -0.00002 0.03884 15 R15 -0.01236 -0.00755 -0.00027 0.04268 16 R16 -0.00013 0.00248 -0.00002 0.04485 17 R17 -0.00101 0.00605 -0.00006 0.04792 18 R18 0.01189 -0.01488 -0.00017 0.04997 19 R19 -0.00011 0.00240 0.00022 0.05177 20 R20 0.22599 0.25635 0.00010 0.05804 21 R21 0.00800 -0.00719 0.00003 0.06505 22 R22 0.00994 0.01275 -0.00004 0.07101 23 R23 0.01114 0.00350 0.00009 0.07149 24 R24 -0.00142 0.00122 0.00003 0.07455 25 R25 0.00134 0.00200 -0.00010 0.07724 26 R26 -0.00207 0.00092 0.00033 0.08717 27 A1 0.05937 -0.07131 -0.00018 0.09104 28 A2 -0.04407 0.03258 0.00028 0.09196 29 A3 -0.01430 0.01391 -0.00026 0.09964 30 A4 0.07324 -0.03559 0.00026 0.10186 31 A5 0.03086 -0.05006 -0.00030 0.11057 32 A6 -0.00967 0.01894 -0.00063 0.11796 33 A7 -0.01678 0.01618 -0.00020 0.12407 34 A8 0.00435 -0.00527 0.00001 0.13938 35 A9 0.02410 -0.01797 0.00006 0.15349 36 A10 -0.01898 0.01985 -0.00028 0.15688 37 A11 0.02460 -0.01915 0.00024 0.17744 38 A12 0.00409 -0.00683 0.00024 0.19082 39 A13 0.06459 -0.02676 0.00013 0.22032 40 A14 -0.03949 0.02339 -0.00017 0.23253 41 A15 -0.01595 0.00466 0.00025 0.24563 42 A16 0.04362 -0.04377 0.00034 0.26151 43 A17 0.04276 -0.05593 0.00003 0.27426 44 A18 -0.00604 0.02284 0.00106 0.29500 45 A19 0.03602 -0.04618 0.00022 0.30588 46 A20 0.02480 0.00020 0.00057 0.34055 47 A21 0.10779 -0.05695 -0.00014 0.35414 48 A22 -0.00392 0.01863 -0.00028 0.35626 49 A23 -0.02172 -0.00325 -0.00002 0.35731 50 A24 -0.05531 0.03162 0.00012 0.36420 51 A25 0.00248 -0.01882 0.00015 0.36427 52 A26 -0.00403 -0.00768 -0.00009 0.36873 53 A27 0.00146 0.02612 0.00004 0.36968 54 A28 0.01790 0.00648 -0.00021 0.36971 55 A29 0.00717 -0.01193 0.00013 0.37031 56 A30 -0.01007 0.00594 -0.00064 0.38144 57 A31 0.06311 -0.01976 0.00027 0.40215 58 A32 0.00276 0.00600 -0.00016 0.41991 59 A33 -0.05730 0.03562 0.00010 0.43756 60 A34 -0.00634 -0.01500 0.00023 0.44407 61 A35 -0.01182 -0.03128 0.00158 0.45800 62 A36 0.06145 -0.05913 0.00000 1.11246 63 A37 0.12424 -0.07302 0.00016 1.11458 64 A38 -0.02162 0.01150 0.000001000.00000 65 A39 -0.04882 0.03213 0.000001000.00000 66 A40 -0.01395 0.03551 0.000001000.00000 67 A41 -0.02218 0.01838 0.000001000.00000 68 A42 -0.03351 -0.01168 0.000001000.00000 69 A43 0.02254 0.00219 0.000001000.00000 70 A44 0.04728 0.03584 0.000001000.00000 71 A45 -0.00561 -0.02640 0.000001000.00000 72 A46 -0.00843 -0.02370 0.000001000.00000 73 A47 -0.00906 0.01216 0.000001000.00000 74 A48 -0.00910 0.01258 0.000001000.00000 75 A49 0.00998 -0.01827 0.000001000.00000 76 A50 0.00661 0.00959 0.000001000.00000 77 A51 -0.00044 -0.01471 0.000001000.00000 78 A52 0.00322 -0.00504 0.000001000.00000 79 A53 -0.08347 0.01031 0.000001000.00000 80 D1 0.02572 -0.05784 0.000001000.00000 81 D2 0.08089 -0.09169 0.000001000.00000 82 D3 0.13769 -0.13534 0.000001000.00000 83 D4 0.19286 -0.16918 0.000001000.00000 84 D5 -0.04355 0.04126 0.000001000.00000 85 D6 0.01163 0.00741 0.000001000.00000 86 D7 -0.00921 0.04317 0.000001000.00000 87 D8 -0.01176 0.02449 0.000001000.00000 88 D9 -0.00358 0.04567 0.000001000.00000 89 D10 0.00967 0.03193 0.000001000.00000 90 D11 0.00712 0.01324 0.000001000.00000 91 D12 0.01530 0.03442 0.000001000.00000 92 D13 -0.00560 0.03316 0.000001000.00000 93 D14 -0.00815 0.01448 0.000001000.00000 94 D15 0.00004 0.03566 0.000001000.00000 95 D16 -0.16864 0.10668 0.000001000.00000 96 D17 -0.18753 0.05336 0.000001000.00000 97 D18 -0.17354 0.08611 0.000001000.00000 98 D19 -0.06577 0.00955 0.000001000.00000 99 D20 -0.08467 -0.04377 0.000001000.00000 100 D21 -0.07068 -0.01102 0.000001000.00000 101 D22 0.00639 -0.06183 0.000001000.00000 102 D23 -0.01250 -0.11514 0.000001000.00000 103 D24 0.00148 -0.08240 0.000001000.00000 104 D25 0.02259 0.03229 0.000001000.00000 105 D26 0.06669 0.00384 0.000001000.00000 106 D27 -0.02927 0.06403 0.000001000.00000 107 D28 0.01483 0.03558 0.000001000.00000 108 D29 -0.05674 0.03165 0.000001000.00000 109 D30 -0.13896 0.09439 0.000001000.00000 110 D31 0.02939 -0.04914 0.000001000.00000 111 D32 -0.10411 0.06206 0.000001000.00000 112 D33 -0.18633 0.12480 0.000001000.00000 113 D34 -0.01798 -0.01872 0.000001000.00000 114 D35 -0.00826 0.02846 0.000001000.00000 115 D36 0.00646 0.03138 0.000001000.00000 116 D37 -0.00239 0.04223 0.000001000.00000 117 D38 -0.02718 0.03914 0.000001000.00000 118 D39 -0.01247 0.04205 0.000001000.00000 119 D40 -0.02131 0.05291 0.000001000.00000 120 D41 -0.01225 0.03837 0.000001000.00000 121 D42 0.00247 0.04128 0.000001000.00000 122 D43 -0.00638 0.05214 0.000001000.00000 123 D44 0.09179 -0.11034 0.000001000.00000 124 D45 0.08610 -0.07757 0.000001000.00000 125 D46 0.09106 -0.08770 0.000001000.00000 126 D47 -0.00098 -0.05807 0.000001000.00000 127 D48 -0.00667 -0.02530 0.000001000.00000 128 D49 -0.00171 -0.03542 0.000001000.00000 129 D50 -0.07164 0.02314 0.000001000.00000 130 D51 -0.07733 0.05591 0.000001000.00000 131 D52 -0.07237 0.04579 0.000001000.00000 132 D53 0.05061 0.01918 0.000001000.00000 133 D54 0.05493 0.03894 0.000001000.00000 134 D55 0.01094 0.03252 0.000001000.00000 135 D56 0.01527 0.05229 0.000001000.00000 136 D57 0.19360 -0.07425 0.000001000.00000 137 D58 0.19792 -0.05449 0.000001000.00000 138 D59 0.00441 -0.03950 0.000001000.00000 139 D60 -0.05118 0.03528 0.000001000.00000 140 D61 0.13696 -0.14780 0.000001000.00000 141 D62 0.05322 -0.08398 0.000001000.00000 142 D63 -0.00237 -0.00920 0.000001000.00000 143 D64 0.18577 -0.19228 0.000001000.00000 144 D65 -0.13349 0.02085 0.000001000.00000 145 D66 -0.18908 0.09563 0.000001000.00000 146 D67 -0.00094 -0.08744 0.000001000.00000 147 D68 -0.01405 -0.04485 0.000001000.00000 148 D69 -0.01799 -0.06290 0.000001000.00000 149 D70 0.01230 0.03857 0.000001000.00000 150 D71 0.01965 0.03787 0.000001000.00000 151 D72 0.05386 0.00659 0.000001000.00000 152 D73 -0.01312 0.03678 0.000001000.00000 153 D74 -0.00728 -0.01745 0.000001000.00000 154 D75 -0.19087 0.15003 0.000001000.00000 155 D76 -0.02153 0.03753 0.000001000.00000 156 D77 -0.01569 -0.01669 0.000001000.00000 157 D78 -0.19929 0.15078 0.000001000.00000 158 D79 0.04239 -0.02852 0.000001000.00000 159 D80 -0.14121 0.13895 0.000001000.00000 160 D81 -0.08368 -0.03731 0.000001000.00000 161 D82 -0.09843 -0.02211 0.000001000.00000 162 D83 -0.09901 -0.02782 0.000001000.00000 163 D84 0.05354 0.00959 0.000001000.00000 164 D85 0.06766 -0.02478 0.000001000.00000 165 D86 0.06024 -0.01515 0.000001000.00000 166 D87 0.02893 0.03738 0.000001000.00000 167 D88 0.04305 0.00302 0.000001000.00000 168 D89 0.03563 0.01265 0.000001000.00000 169 D90 0.04237 0.01290 0.000001000.00000 170 D91 0.05650 -0.02147 0.000001000.00000 171 D92 0.04908 -0.01184 0.000001000.00000 172 D93 0.02729 0.08951 0.000001000.00000 173 D94 0.04606 0.04594 0.000001000.00000 174 D95 0.03230 0.07266 0.000001000.00000 RFO step: Lambda0=6.347172949D-06 Lambda=-7.27725822D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01820848 RMS(Int)= 0.00017688 Iteration 2 RMS(Cart)= 0.00021310 RMS(Int)= 0.00007035 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58771 0.00001 0.00000 0.00090 0.00093 2.58863 R2 4.27832 0.00023 0.00000 0.00167 0.00161 4.27993 R3 2.86951 -0.00028 0.00000 0.00016 0.00011 2.86962 R4 2.02908 0.00018 0.00000 0.00072 0.00072 2.02980 R5 2.64100 0.00085 0.00000 0.00104 0.00111 2.64211 R6 2.02796 0.00002 0.00000 0.00006 0.00006 2.02802 R7 2.58982 -0.00089 0.00000 -0.00170 -0.00165 2.58817 R8 2.02838 -0.00021 0.00000 -0.00081 -0.00081 2.02758 R9 4.27503 0.00028 0.00000 -0.01554 -0.01557 4.25946 R10 2.87232 -0.00060 0.00000 -0.00266 -0.00264 2.86968 R11 2.02954 0.00004 0.00000 0.00020 0.00020 2.02974 R12 2.79852 0.00015 0.00000 0.00258 0.00255 2.80106 R13 2.59231 0.00087 0.00000 0.00349 0.00345 2.59576 R14 2.00923 -0.00003 0.00000 0.00002 0.00002 2.00926 R15 2.63745 0.00013 0.00000 -0.00112 -0.00117 2.63628 R16 2.25078 0.00010 0.00000 0.00008 0.00008 2.25086 R17 2.63618 0.00040 0.00000 0.00143 0.00143 2.63761 R18 2.80175 -0.00042 0.00000 -0.00210 -0.00211 2.79964 R19 2.25092 0.00009 0.00000 -0.00021 -0.00021 2.25071 R20 4.61937 -0.00023 0.00000 -0.02627 -0.02620 4.59316 R21 2.00906 0.00012 0.00000 0.00043 0.00043 2.00949 R22 2.94352 0.00095 0.00000 0.00372 0.00372 2.94724 R23 2.03948 -0.00006 0.00000 -0.00073 -0.00064 2.03884 R24 2.05016 -0.00004 0.00000 -0.00025 -0.00025 2.04991 R25 2.03931 -0.00030 0.00000 -0.00080 -0.00080 2.03850 R26 2.05011 -0.00010 0.00000 -0.00033 -0.00033 2.04978 A1 1.64940 -0.00011 0.00000 -0.00429 -0.00427 1.64513 A2 2.08660 -0.00030 0.00000 0.00004 0.00006 2.08666 A3 2.09386 0.00019 0.00000 0.00140 0.00143 2.09529 A4 1.71943 0.00001 0.00000 -0.00171 -0.00185 1.71758 A5 1.71312 0.00006 0.00000 0.00437 0.00445 1.71757 A6 2.02540 0.00013 0.00000 -0.00071 -0.00074 2.02466 A7 2.07609 0.00003 0.00000 0.00139 0.00133 2.07742 A8 2.09655 -0.00009 0.00000 -0.00048 -0.00048 2.09607 A9 2.08235 0.00010 0.00000 0.00177 0.00177 2.08412 A10 2.07581 0.00030 0.00000 0.00106 0.00103 2.07684 A11 2.08360 0.00002 0.00000 0.00057 0.00058 2.08418 A12 2.09669 -0.00034 0.00000 -0.00150 -0.00149 2.09521 A13 1.63742 0.00004 0.00000 0.00703 0.00707 1.64448 A14 2.09169 -0.00022 0.00000 -0.00594 -0.00596 2.08573 A15 2.09565 0.00012 0.00000 0.00053 0.00050 2.09615 A16 1.72333 -0.00004 0.00000 0.00139 0.00128 1.72461 A17 1.71190 0.00002 0.00000 0.00253 0.00258 1.71448 A18 2.02250 0.00010 0.00000 0.00090 0.00090 2.02340 A19 1.67006 -0.00003 0.00000 0.00866 0.00866 1.67873 A20 1.87124 0.00002 0.00000 0.00664 0.00645 1.87769 A21 1.58563 0.00000 0.00000 -0.00487 -0.00474 1.58089 A22 1.88671 0.00005 0.00000 -0.00202 -0.00201 1.88470 A23 2.09065 -0.00003 0.00000 -0.00170 -0.00172 2.08893 A24 2.20999 -0.00002 0.00000 -0.00061 -0.00063 2.20936 A25 1.86167 -0.00036 0.00000 -0.00007 -0.00010 1.86157 A26 2.28837 0.00007 0.00000 -0.00072 -0.00071 2.28766 A27 2.13294 0.00029 0.00000 0.00085 0.00086 2.13380 A28 1.92175 0.00044 0.00000 0.00142 0.00146 1.92321 A29 1.86300 -0.00019 0.00000 -0.00110 -0.00115 1.86185 A30 2.13370 -0.00002 0.00000 -0.00055 -0.00045 2.13325 A31 1.49898 0.00002 0.00000 -0.03362 -0.03359 1.46539 A32 2.28633 0.00021 0.00000 0.00168 0.00164 2.28797 A33 1.66415 0.00012 0.00000 -0.00126 -0.00151 1.66263 A34 1.53081 -0.00006 0.00000 0.02891 0.02900 1.55981 A35 1.87631 0.00002 0.00000 -0.00417 -0.00427 1.87204 A36 1.69723 -0.00019 0.00000 -0.00678 -0.00684 1.69039 A37 1.56782 0.00004 0.00000 0.00734 0.00743 1.57525 A38 1.88314 0.00007 0.00000 0.00158 0.00158 1.88472 A39 2.21083 -0.00002 0.00000 -0.00043 -0.00046 2.21037 A40 2.08843 0.00000 0.00000 -0.00003 0.00003 2.08846 A41 1.96401 -0.00002 0.00000 0.00091 0.00082 1.96483 A42 1.94629 -0.00019 0.00000 -0.00185 -0.00197 1.94432 A43 1.85032 -0.00004 0.00000 0.00005 0.00008 1.85040 A44 1.94824 0.00019 0.00000 -0.00055 -0.00041 1.94783 A45 1.89389 0.00001 0.00000 0.00022 0.00024 1.89413 A46 1.85420 0.00003 0.00000 0.00137 0.00137 1.85556 A47 1.96498 0.00022 0.00000 0.00079 0.00063 1.96561 A48 1.94787 -0.00029 0.00000 -0.00431 -0.00431 1.94356 A49 1.85077 -0.00025 0.00000 -0.00125 -0.00116 1.84961 A50 1.94723 0.00007 0.00000 0.00069 0.00076 1.94799 A51 1.89136 0.00021 0.00000 0.00482 0.00485 1.89621 A52 1.85463 0.00001 0.00000 -0.00058 -0.00062 1.85401 A53 1.83945 0.00003 0.00000 0.01624 0.01601 1.85545 D1 -1.17428 -0.00004 0.00000 -0.00031 -0.00023 -1.17450 D2 1.71278 0.00014 0.00000 0.01182 0.01190 1.72468 D3 0.61365 -0.00016 0.00000 -0.00488 -0.00493 0.60872 D4 -2.78249 0.00001 0.00000 0.00726 0.00720 -2.77529 D5 -2.95630 -0.00008 0.00000 -0.00312 -0.00314 -2.95944 D6 -0.06925 0.00010 0.00000 0.00901 0.00898 -0.06026 D7 0.97662 -0.00012 0.00000 0.02194 0.02185 0.99847 D8 2.92093 -0.00011 0.00000 0.01993 0.01984 2.94077 D9 -1.26968 -0.00012 0.00000 0.02049 0.02044 -1.24923 D10 -1.13177 0.00021 0.00000 0.02316 0.02306 -1.10872 D11 0.81253 0.00022 0.00000 0.02115 0.02105 0.83358 D12 2.90512 0.00021 0.00000 0.02171 0.02165 2.92676 D13 3.09133 0.00006 0.00000 0.02324 0.02319 3.11451 D14 -1.24755 0.00007 0.00000 0.02122 0.02118 -1.22637 D15 0.84503 0.00006 0.00000 0.02179 0.02177 0.86681 D16 -0.59426 0.00018 0.00000 0.02105 0.02105 -0.57321 D17 -2.79908 0.00009 0.00000 0.02256 0.02253 -2.77655 D18 1.47341 0.00017 0.00000 0.02184 0.02185 1.49526 D19 1.15364 -0.00002 0.00000 0.01497 0.01492 1.16856 D20 -1.05119 -0.00012 0.00000 0.01648 0.01640 -1.03478 D21 -3.06188 -0.00004 0.00000 0.01577 0.01573 -3.04616 D22 2.95941 0.00008 0.00000 0.01886 0.01882 2.97823 D23 0.75459 -0.00001 0.00000 0.02037 0.02030 0.77489 D24 -1.25611 0.00007 0.00000 0.01966 0.01962 -1.23648 D25 0.00387 0.00011 0.00000 -0.00107 -0.00106 0.00282 D26 2.89799 0.00001 0.00000 -0.00073 -0.00074 2.89725 D27 -2.88528 -0.00003 0.00000 -0.01277 -0.01277 -2.89805 D28 0.00884 -0.00013 0.00000 -0.01243 -0.01245 -0.00361 D29 1.18220 -0.00013 0.00000 -0.00425 -0.00437 1.17784 D30 -0.60411 -0.00006 0.00000 -0.00896 -0.00891 -0.61302 D31 2.95589 -0.00006 0.00000 0.00306 0.00304 2.95893 D32 -1.71002 -0.00008 0.00000 -0.00490 -0.00499 -1.71501 D33 2.78685 -0.00001 0.00000 -0.00961 -0.00953 2.77732 D34 0.06367 -0.00001 0.00000 0.00242 0.00242 0.06609 D35 -2.98140 0.00016 0.00000 0.02322 0.02321 -2.95818 D36 -1.04477 0.00021 0.00000 0.02576 0.02581 -1.01896 D37 1.20653 0.00019 0.00000 0.02489 0.02490 1.23144 D38 -0.86973 -0.00007 0.00000 0.01891 0.01888 -0.85085 D39 1.06689 -0.00001 0.00000 0.02144 0.02148 1.08837 D40 -2.96499 -0.00003 0.00000 0.02057 0.02057 -2.94442 D41 1.18798 0.00003 0.00000 0.02081 0.02078 1.20876 D42 3.12461 0.00008 0.00000 0.02335 0.02337 -3.13521 D43 -0.90728 0.00006 0.00000 0.02248 0.02247 -0.88481 D44 0.55138 0.00002 0.00000 0.02425 0.02420 0.57559 D45 2.75690 0.00007 0.00000 0.02232 0.02225 2.77915 D46 -1.51403 -0.00020 0.00000 0.01873 0.01869 -1.49534 D47 -1.18604 0.00006 0.00000 0.01660 0.01662 -1.16942 D48 1.01947 0.00011 0.00000 0.01468 0.01467 1.03414 D49 3.03173 -0.00016 0.00000 0.01109 0.01111 3.04284 D50 -2.99173 0.00004 0.00000 0.01271 0.01273 -2.97900 D51 -0.78622 0.00008 0.00000 0.01079 0.01078 -0.77544 D52 1.22604 -0.00019 0.00000 0.00720 0.00722 1.23326 D53 1.84515 0.00007 0.00000 0.01422 0.01401 1.85916 D54 -1.27447 -0.00003 0.00000 0.01108 0.01095 -1.26352 D55 -0.07836 0.00005 0.00000 0.00420 0.00417 -0.07419 D56 3.08521 -0.00006 0.00000 0.00106 0.00112 3.08633 D57 -2.79299 0.00005 0.00000 0.01336 0.01328 -2.77971 D58 0.37058 -0.00005 0.00000 0.01022 0.01023 0.38080 D59 0.03775 -0.00012 0.00000 -0.02663 -0.02666 0.01109 D60 -1.77622 0.00006 0.00000 -0.01793 -0.01785 -1.79407 D61 1.84159 -0.00005 0.00000 -0.02049 -0.02050 1.82110 D62 1.82055 -0.00012 0.00000 -0.01504 -0.01512 1.80543 D63 0.00658 0.00006 0.00000 -0.00634 -0.00631 0.00027 D64 -2.65879 -0.00005 0.00000 -0.00890 -0.00896 -2.66774 D65 -1.78535 -0.00012 0.00000 -0.02539 -0.02541 -1.81077 D66 2.68387 0.00005 0.00000 -0.01668 -0.01661 2.66726 D67 0.01850 -0.00006 0.00000 -0.01924 -0.01925 -0.00076 D68 0.12323 -0.00011 0.00000 -0.00006 -0.00005 0.12318 D69 -3.03793 -0.00002 0.00000 0.00272 0.00265 -3.03528 D70 -0.11938 0.00013 0.00000 -0.00367 -0.00367 -0.12305 D71 3.03910 0.00005 0.00000 -0.00539 -0.00534 3.03376 D72 -1.76621 -0.00001 0.00000 0.00755 0.00774 -1.75847 D73 -1.87116 -0.00011 0.00000 0.01297 0.01307 -1.85809 D74 0.06754 -0.00014 0.00000 0.00619 0.00616 0.07371 D75 2.77225 -0.00004 0.00000 0.00837 0.00839 2.78064 D76 1.25150 -0.00002 0.00000 0.01485 0.01491 1.26642 D77 -3.09298 -0.00006 0.00000 0.00808 0.00801 -3.08497 D78 -0.38827 0.00004 0.00000 0.01025 0.01023 -0.37804 D79 1.59123 -0.00010 0.00000 -0.02948 -0.02953 1.56170 D80 -1.98726 -0.00001 0.00000 -0.02731 -0.02730 -2.01456 D81 1.72307 -0.00013 0.00000 0.03441 0.03470 1.75777 D82 -0.13500 0.00006 0.00000 0.03802 0.03814 -0.09686 D83 -2.42087 -0.00015 0.00000 0.03379 0.03364 -2.38723 D84 0.02749 -0.00003 0.00000 -0.02810 -0.02814 -0.00065 D85 -2.17837 0.00012 0.00000 -0.02349 -0.02346 -2.20182 D86 2.06891 -0.00007 0.00000 -0.02611 -0.02610 2.04281 D87 2.23126 -0.00014 0.00000 -0.03031 -0.03046 2.20080 D88 0.02540 0.00001 0.00000 -0.02570 -0.02578 -0.00037 D89 -2.01050 -0.00017 0.00000 -0.02832 -0.02842 -2.03893 D90 -2.01442 0.00002 0.00000 -0.02883 -0.02888 -2.04330 D91 2.06291 0.00017 0.00000 -0.02422 -0.02420 2.03871 D92 0.02700 -0.00002 0.00000 -0.02684 -0.02684 0.00016 D93 0.80802 0.00007 0.00000 -0.02547 -0.02551 0.78251 D94 -1.40542 0.00009 0.00000 -0.02478 -0.02473 -1.43015 D95 2.81633 -0.00005 0.00000 -0.02557 -0.02563 2.79070 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.071830 0.001800 NO RMS Displacement 0.018201 0.001200 NO Predicted change in Energy=-3.463866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417609 0.765111 -0.547169 2 6 0 0.028706 0.105804 0.588854 3 6 0 -0.066807 -1.288867 0.564791 4 6 0 0.234609 -1.955052 -0.593288 5 6 0 2.425924 -1.432253 -0.519942 6 6 0 2.748322 -1.903244 -1.887904 7 8 0 2.935467 -0.763100 -2.669724 8 6 0 2.913764 0.379465 -1.868336 9 6 0 2.525547 -0.062301 -0.508561 10 6 0 -0.005420 0.231970 -1.904651 11 6 0 -0.110525 -1.323879 -1.930655 12 1 0 0.658632 1.811045 -0.506243 13 1 0 0.017316 0.618643 1.531500 14 1 0 -0.146823 -1.827601 1.489225 15 1 0 0.331499 -3.024757 -0.589787 16 1 0 2.564902 -2.084675 0.308030 17 8 0 2.834727 -3.003126 -2.336821 18 8 0 3.160010 1.462193 -2.299160 19 1 0 2.755773 0.550371 0.329534 20 1 0 0.636785 0.599881 -2.689668 21 1 0 -0.989160 0.647117 -2.096024 22 1 0 0.477701 -1.748546 -2.728969 23 1 0 -1.140062 -1.598552 -2.133563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369846 0.000000 3 C 2.385359 1.398145 0.000000 4 C 2.726701 2.384739 1.369599 0.000000 5 C 2.976992 3.056420 2.722299 2.254009 0.000000 6 C 3.788128 4.191290 3.783929 2.827979 1.482260 7 O 3.630465 4.452256 4.444341 3.609289 2.308455 8 C 2.850438 3.799505 4.193714 3.775392 2.310515 9 C 2.264841 2.732544 3.062164 2.972891 1.373617 10 C 1.518536 2.496928 2.900837 2.561318 3.255533 11 C 2.560633 2.900225 2.496074 1.518567 2.904382 12 H 1.074125 2.122237 3.358992 3.790891 3.693574 13 H 2.121921 1.073180 2.140139 3.344524 3.770408 14 H 3.344793 2.139985 1.072947 2.120989 3.288172 15 H 3.791086 3.358763 2.122501 1.074090 2.632027 16 H 3.669265 3.362938 2.761363 2.501887 1.063252 17 O 4.821299 5.108696 4.447126 3.301360 2.436352 18 O 3.328086 4.470512 5.116921 4.810979 3.475963 19 H 2.506338 2.775209 3.377143 3.672194 2.182019 20 H 2.160010 3.370843 3.828043 3.329300 3.469626 21 H 2.095680 2.921924 3.417412 3.244551 4.297746 22 H 3.329014 3.827292 3.369962 2.159368 2.962333 23 H 3.244979 3.417953 2.920427 2.095056 3.917613 6 7 8 9 10 6 C 0.000000 7 O 1.395061 0.000000 8 C 2.288781 1.395761 0.000000 9 C 2.311122 2.308631 1.481505 0.000000 10 C 3.484611 3.197549 2.923133 2.905419 0.000000 11 C 2.917276 3.184143 3.471540 3.250048 1.559612 12 H 4.480149 4.060893 2.998389 2.644769 2.211332 13 H 5.050805 5.298594 4.472751 3.304051 3.457914 14 H 4.448885 5.284934 5.050896 3.774784 3.972433 15 H 2.963770 4.027640 4.459990 3.687356 3.528265 16 H 2.211037 3.278855 3.306094 2.181367 4.107232 17 O 1.191106 2.266868 3.415794 3.476576 4.326552 18 O 3.415375 2.267083 1.191027 2.435748 3.418922 19 H 3.307161 3.279183 2.210159 1.063379 3.566111 20 H 3.371505 2.672462 2.430597 2.960259 1.078906 21 H 4.529506 4.209578 3.918711 3.921286 1.084765 22 H 2.426322 2.648628 3.347167 3.459380 2.198943 23 H 3.908032 4.194686 4.518451 4.293878 2.165785 11 12 13 14 15 11 C 0.000000 12 H 3.528215 0.000000 13 H 3.971933 2.446529 0.000000 14 H 3.456969 4.227339 2.452109 0.000000 15 H 2.210497 4.847574 4.227639 2.446275 0.000000 16 H 3.570494 4.412883 3.910882 2.968966 2.584167 17 O 3.414579 5.591301 6.001576 4.991004 3.052662 18 O 4.312121 3.097280 5.026137 6.009138 5.572715 19 H 4.103283 2.585696 2.991409 3.927429 4.416310 20 H 2.198961 2.496947 4.266422 4.895902 4.200084 21 H 2.164295 2.568531 3.764669 4.437091 4.182768 22 H 1.078730 4.200469 4.895624 4.264908 2.495233 23 H 1.084695 4.184354 4.437135 3.763454 2.565696 16 17 18 19 20 16 H 0.000000 17 O 2.812756 0.000000 18 O 4.442056 4.477309 0.000000 19 H 2.642037 4.443312 2.811558 0.000000 20 H 4.462137 4.235223 2.694947 3.688922 0.000000 21 H 5.086602 5.291916 4.233346 4.462871 1.731573 22 H 3.700372 2.698763 4.205753 4.452985 2.354138 23 H 4.463681 4.220556 5.280738 5.085494 2.880894 21 22 23 21 H 0.000000 22 H 2.879498 0.000000 23 H 2.251047 1.730365 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384912 1.363104 0.098654 2 6 0 2.303368 0.687223 -0.660360 3 6 0 2.293396 -0.710860 -0.651856 4 6 0 1.363189 -1.363474 0.112742 5 6 0 -0.384919 -0.686129 -1.138610 6 6 0 -1.438637 -1.144278 -0.202196 7 8 0 -1.966658 -0.000180 0.396492 8 6 0 -1.440895 1.144500 -0.204697 9 6 0 -0.386752 0.687486 -1.139994 10 6 0 0.951844 0.790227 1.436644 11 6 0 0.939989 -0.769319 1.444631 12 1 0 1.264633 2.423788 -0.020625 13 1 0 2.864909 1.205668 -1.413753 14 1 0 2.844569 -1.246321 -1.400659 15 1 0 1.226644 -2.423560 0.006712 16 1 0 -0.075186 -1.320259 -1.933877 17 8 0 -1.819725 -2.238912 0.072178 18 8 0 -1.825854 2.238390 0.066883 19 1 0 -0.078306 1.321775 -1.935803 20 1 0 0.002682 1.196279 1.750094 21 1 0 1.683822 1.133042 2.160110 22 1 0 -0.014879 -1.157761 1.762433 23 1 0 1.666039 -1.117907 2.171198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028088 0.8992739 0.6854495 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0599659534 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.007983 0.000145 -0.008825 Ang= -1.36 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603575978 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233987 -0.000199011 -0.000210383 2 6 -0.000565333 -0.000470664 0.000265153 3 6 0.000014187 0.000987523 0.000685402 4 6 -0.000015455 -0.000140537 -0.000503015 5 6 -0.000001759 0.000003298 -0.000369871 6 6 0.000128484 0.000081550 0.000329776 7 8 0.000162147 0.000015426 -0.000111657 8 6 -0.000329972 -0.000099712 0.000362902 9 6 -0.000215532 -0.000046436 0.000145226 10 6 0.000005127 -0.000556542 -0.000157318 11 6 0.000314436 0.000215735 -0.000237800 12 1 0.000055759 -0.000137635 0.000007404 13 1 0.000267537 -0.000131020 0.000025716 14 1 0.000020431 0.000055821 0.000233142 15 1 0.000054680 0.000065229 0.000086739 16 1 0.000144780 -0.000009051 0.000039273 17 8 -0.000152596 -0.000048763 -0.000046132 18 8 -0.000160052 0.000152913 -0.000214901 19 1 0.000037344 -0.000154347 0.000027353 20 1 0.000006255 0.000121226 -0.000087251 21 1 0.000010499 0.000011759 -0.000044235 22 1 0.000079959 0.000033919 -0.000248665 23 1 -0.000094913 0.000249317 0.000023145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987523 RMS 0.000245363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837428 RMS 0.000132579 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 23 24 25 26 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03132 0.00066 0.00319 0.01024 0.01863 Eigenvalues --- 0.02022 0.02066 0.02340 0.02426 0.02969 Eigenvalues --- 0.03174 0.03460 0.03669 0.03867 0.04252 Eigenvalues --- 0.04471 0.04729 0.04992 0.05182 0.05776 Eigenvalues --- 0.06482 0.07059 0.07133 0.07403 0.07672 Eigenvalues --- 0.08463 0.08938 0.09186 0.09636 0.10079 Eigenvalues --- 0.11009 0.11776 0.12408 0.13940 0.15378 Eigenvalues --- 0.15708 0.17736 0.19063 0.22118 0.23270 Eigenvalues --- 0.24552 0.26141 0.27490 0.29542 0.30572 Eigenvalues --- 0.34075 0.35415 0.35629 0.35731 0.36420 Eigenvalues --- 0.36428 0.36873 0.36968 0.36972 0.37033 Eigenvalues --- 0.38155 0.40190 0.41960 0.43740 0.44309 Eigenvalues --- 0.45889 1.11245 1.114621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.55685 0.39547 0.24075 -0.19317 -0.16503 D78 D75 D80 D61 D3 1 0.15451 0.15296 0.15058 -0.14036 -0.13576 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07408 -0.08271 -0.00020 -0.03132 2 R2 -0.29466 0.55685 0.00003 0.00066 3 R3 0.01605 -0.01688 0.00006 0.00319 4 R4 0.00273 -0.00002 0.00006 0.01024 5 R5 -0.04726 0.08034 0.00008 0.01863 6 R6 -0.00084 0.00106 0.00008 0.02022 7 R7 0.07247 -0.07520 0.00004 0.02066 8 R8 -0.00076 0.00101 -0.00010 0.02340 9 R9 -0.32880 0.39547 -0.00019 0.02426 10 R10 0.02072 -0.00705 -0.00004 0.02969 11 R11 0.00272 -0.00098 0.00010 0.03174 12 R12 0.00496 0.00371 -0.00011 0.03460 13 R13 0.07772 -0.06899 -0.00014 0.03669 14 R14 0.00788 -0.00444 0.00000 0.03867 15 R15 -0.01195 -0.01012 -0.00011 0.04252 16 R16 -0.00013 0.00241 0.00013 0.04471 17 R17 -0.00126 0.00945 -0.00024 0.04729 18 R18 0.01138 -0.01785 0.00007 0.04992 19 R19 -0.00007 0.00217 -0.00003 0.05182 20 R20 0.23185 0.24075 -0.00012 0.05776 21 R21 0.00784 -0.00709 -0.00020 0.06482 22 R22 0.00913 0.01344 -0.00013 0.07059 23 R23 0.01104 0.00438 0.00010 0.07133 24 R24 -0.00136 0.00127 0.00006 0.07403 25 R25 0.00145 0.00158 -0.00028 0.07672 26 R26 -0.00200 0.00047 0.00005 0.08463 27 A1 0.05915 -0.07181 -0.00008 0.08938 28 A2 -0.04331 0.03293 0.00000 0.09186 29 A3 -0.01438 0.01392 0.00009 0.09636 30 A4 0.07422 -0.04030 0.00011 0.10079 31 A5 0.02918 -0.04648 -0.00009 0.11009 32 A6 -0.00967 0.01898 0.00053 0.11776 33 A7 -0.01706 0.01618 -0.00005 0.12408 34 A8 0.00414 -0.00408 -0.00020 0.13940 35 A9 0.02341 -0.01785 0.00005 0.15378 36 A10 -0.01904 0.02006 0.00019 0.15708 37 A11 0.02424 -0.01945 0.00019 0.17736 38 A12 0.00428 -0.00639 0.00010 0.19063 39 A13 0.06306 -0.02707 -0.00018 0.22118 40 A14 -0.03873 0.02251 -0.00019 0.23270 41 A15 -0.01677 0.00617 0.00001 0.24552 42 A16 0.04350 -0.03779 -0.00011 0.26141 43 A17 0.04191 -0.05730 0.00026 0.27490 44 A18 -0.00673 0.02199 -0.00058 0.29542 45 A19 0.03455 -0.05460 -0.00019 0.30572 46 A20 0.02383 0.00372 -0.00001 0.34075 47 A21 0.10756 -0.04950 0.00004 0.35415 48 A22 -0.00431 0.01776 0.00021 0.35629 49 A23 -0.02194 -0.00184 -0.00003 0.35731 50 A24 -0.05526 0.03028 -0.00005 0.36420 51 A25 0.00275 -0.01855 -0.00012 0.36428 52 A26 -0.00396 -0.00875 0.00008 0.36873 53 A27 0.00114 0.02699 -0.00007 0.36968 54 A28 0.01751 0.00493 0.00017 0.36972 55 A29 0.00700 -0.01102 -0.00006 0.37033 56 A30 -0.00997 0.00339 0.00049 0.38155 57 A31 0.06827 -0.01389 -0.00007 0.40190 58 A32 0.00285 0.00766 -0.00016 0.41960 59 A33 -0.05408 0.04404 -0.00068 0.43740 60 A34 -0.01289 -0.02694 -0.00007 0.44309 61 A35 -0.01132 -0.03548 -0.00090 0.45889 62 A36 0.06171 -0.06275 0.00010 1.11245 63 A37 0.12280 -0.07405 0.00016 1.11462 64 A38 -0.02091 0.01237 0.000001000.00000 65 A39 -0.04851 0.03291 0.000001000.00000 66 A40 -0.01412 0.03754 0.000001000.00000 67 A41 -0.02163 0.01809 0.000001000.00000 68 A42 -0.03232 -0.00846 0.000001000.00000 69 A43 0.02191 0.00015 0.000001000.00000 70 A44 0.04644 0.03280 0.000001000.00000 71 A45 -0.00561 -0.02622 0.000001000.00000 72 A46 -0.00882 -0.02155 0.000001000.00000 73 A47 -0.00897 0.01273 0.000001000.00000 74 A48 -0.00812 0.01327 0.000001000.00000 75 A49 0.00987 -0.01773 0.000001000.00000 76 A50 0.00625 0.00740 0.000001000.00000 77 A51 -0.00119 -0.01342 0.000001000.00000 78 A52 0.00328 -0.00572 0.000001000.00000 79 A53 -0.08651 0.00999 0.000001000.00000 80 D1 0.02495 -0.05247 0.000001000.00000 81 D2 0.07706 -0.08174 0.000001000.00000 82 D3 0.13820 -0.13576 0.000001000.00000 83 D4 0.19031 -0.16503 0.000001000.00000 84 D5 -0.04234 0.04292 0.000001000.00000 85 D6 0.00977 0.01364 0.000001000.00000 86 D7 -0.01330 0.03389 0.000001000.00000 87 D8 -0.01518 0.01447 0.000001000.00000 88 D9 -0.00751 0.03726 0.000001000.00000 89 D10 0.00539 0.02268 0.000001000.00000 90 D11 0.00351 0.00326 0.000001000.00000 91 D12 0.01118 0.02605 0.000001000.00000 92 D13 -0.01000 0.02430 0.000001000.00000 93 D14 -0.01188 0.00488 0.000001000.00000 94 D15 -0.00421 0.02767 0.000001000.00000 95 D16 -0.17196 0.10755 0.000001000.00000 96 D17 -0.19119 0.05605 0.000001000.00000 97 D18 -0.17695 0.08576 0.000001000.00000 98 D19 -0.06853 0.00704 0.000001000.00000 99 D20 -0.08775 -0.04446 0.000001000.00000 100 D21 -0.07352 -0.01475 0.000001000.00000 101 D22 0.00220 -0.06273 0.000001000.00000 102 D23 -0.01703 -0.11423 0.000001000.00000 103 D24 -0.00279 -0.08452 0.000001000.00000 104 D25 0.02285 0.03335 0.000001000.00000 105 D26 0.06612 0.00642 0.000001000.00000 106 D27 -0.02624 0.06052 0.000001000.00000 107 D28 0.01703 0.03360 0.000001000.00000 108 D29 -0.05596 0.03681 0.000001000.00000 109 D30 -0.13649 0.09248 0.000001000.00000 110 D31 0.02823 -0.04564 0.000001000.00000 111 D32 -0.10236 0.06576 0.000001000.00000 112 D33 -0.18289 0.12144 0.000001000.00000 113 D34 -0.01817 -0.01669 0.000001000.00000 114 D35 -0.01231 0.02341 0.000001000.00000 115 D36 0.00192 0.02257 0.000001000.00000 116 D37 -0.00681 0.03579 0.000001000.00000 117 D38 -0.03021 0.03373 0.000001000.00000 118 D39 -0.01598 0.03289 0.000001000.00000 119 D40 -0.02471 0.04611 0.000001000.00000 120 D41 -0.01591 0.03286 0.000001000.00000 121 D42 -0.00169 0.03202 0.000001000.00000 122 D43 -0.01042 0.04524 0.000001000.00000 123 D44 0.08662 -0.10814 0.000001000.00000 124 D45 0.08139 -0.07749 0.000001000.00000 125 D46 0.08681 -0.08767 0.000001000.00000 126 D47 -0.00386 -0.05931 0.000001000.00000 127 D48 -0.00908 -0.02866 0.000001000.00000 128 D49 -0.00367 -0.03884 0.000001000.00000 129 D50 -0.07345 0.02059 0.000001000.00000 130 D51 -0.07867 0.05124 0.000001000.00000 131 D52 -0.07325 0.04106 0.000001000.00000 132 D53 0.04844 0.01035 0.000001000.00000 133 D54 0.05280 0.02886 0.000001000.00000 134 D55 0.01036 0.02330 0.000001000.00000 135 D56 0.01472 0.04181 0.000001000.00000 136 D57 0.19002 -0.07903 0.000001000.00000 137 D58 0.19439 -0.06052 0.000001000.00000 138 D59 0.00814 -0.02753 0.000001000.00000 139 D60 -0.04829 0.05256 0.000001000.00000 140 D61 0.13926 -0.14036 0.000001000.00000 141 D62 0.05491 -0.08034 0.000001000.00000 142 D63 -0.00152 -0.00025 0.000001000.00000 143 D64 0.18604 -0.19317 0.000001000.00000 144 D65 -0.12853 0.02041 0.000001000.00000 145 D66 -0.18496 0.10049 0.000001000.00000 146 D67 0.00260 -0.09243 0.000001000.00000 147 D68 -0.01399 -0.03953 0.000001000.00000 148 D69 -0.01795 -0.05644 0.000001000.00000 149 D70 0.01265 0.03860 0.000001000.00000 150 D71 0.01994 0.03714 0.000001000.00000 151 D72 0.04988 -0.00442 0.000001000.00000 152 D73 -0.01479 0.03661 0.000001000.00000 153 D74 -0.00806 -0.02327 0.000001000.00000 154 D75 -0.19099 0.15296 0.000001000.00000 155 D76 -0.02311 0.03816 0.000001000.00000 156 D77 -0.01638 -0.02171 0.000001000.00000 157 D78 -0.19932 0.15451 0.000001000.00000 158 D79 0.04799 -0.02564 0.000001000.00000 159 D80 -0.13494 0.15058 0.000001000.00000 160 D81 -0.09172 -0.04693 0.000001000.00000 161 D82 -0.10773 -0.03125 0.000001000.00000 162 D83 -0.10557 -0.03883 0.000001000.00000 163 D84 0.05878 0.00734 0.000001000.00000 164 D85 0.07178 -0.02656 0.000001000.00000 165 D86 0.06489 -0.01561 0.000001000.00000 166 D87 0.03555 0.03671 0.000001000.00000 167 D88 0.04854 0.00281 0.000001000.00000 168 D89 0.04166 0.01377 0.000001000.00000 169 D90 0.04809 0.01323 0.000001000.00000 170 D91 0.06108 -0.02066 0.000001000.00000 171 D92 0.05420 -0.00971 0.000001000.00000 172 D93 0.03400 0.09998 0.000001000.00000 173 D94 0.05178 0.05679 0.000001000.00000 174 D95 0.03862 0.08360 0.000001000.00000 RFO step: Lambda0=1.240118753D-06 Lambda=-1.97960444D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00482494 RMS(Int)= 0.00001202 Iteration 2 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58863 0.00026 0.00000 0.00006 0.00006 2.58870 R2 4.27993 -0.00019 0.00000 -0.00138 -0.00139 4.27854 R3 2.86962 0.00022 0.00000 0.00074 0.00074 2.87035 R4 2.02980 -0.00012 0.00000 -0.00032 -0.00032 2.02949 R5 2.64211 -0.00082 0.00000 -0.00124 -0.00124 2.64087 R6 2.02802 -0.00004 0.00000 -0.00012 -0.00012 2.02790 R7 2.58817 0.00084 0.00000 0.00158 0.00158 2.58975 R8 2.02758 0.00017 0.00000 0.00046 0.00046 2.02804 R9 4.25946 -0.00003 0.00000 0.00481 0.00481 4.26427 R10 2.86968 0.00037 0.00000 0.00088 0.00088 2.87056 R11 2.02974 -0.00006 0.00000 -0.00018 -0.00018 2.02956 R12 2.80106 -0.00022 0.00000 -0.00081 -0.00082 2.80025 R13 2.59576 -0.00022 0.00000 -0.00085 -0.00085 2.59491 R14 2.00926 0.00006 0.00000 0.00004 0.00004 2.00930 R15 2.63628 0.00006 0.00000 0.00033 0.00033 2.63661 R16 2.25086 0.00005 0.00000 0.00009 0.00009 2.25095 R17 2.63761 0.00004 0.00000 0.00007 0.00007 2.63767 R18 2.79964 -0.00008 0.00000 -0.00009 -0.00009 2.79955 R19 2.25071 0.00018 0.00000 0.00013 0.00013 2.25085 R20 4.59316 -0.00019 0.00000 -0.00092 -0.00092 4.59225 R21 2.00949 -0.00006 0.00000 -0.00025 -0.00025 2.00924 R22 2.94724 -0.00051 0.00000 -0.00174 -0.00174 2.94550 R23 2.03884 -0.00005 0.00000 -0.00027 -0.00026 2.03858 R24 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R25 2.03850 0.00021 0.00000 0.00068 0.00068 2.03918 R26 2.04978 0.00002 0.00000 0.00009 0.00009 2.04987 A1 1.64513 0.00000 0.00000 -0.00081 -0.00081 1.64432 A2 2.08666 0.00020 0.00000 0.00141 0.00141 2.08807 A3 2.09529 -0.00015 0.00000 -0.00052 -0.00052 2.09477 A4 1.71758 0.00002 0.00000 0.00126 0.00125 1.71882 A5 1.71757 -0.00005 0.00000 -0.00159 -0.00159 1.71598 A6 2.02466 -0.00004 0.00000 -0.00040 -0.00040 2.02426 A7 2.07742 0.00001 0.00000 -0.00078 -0.00078 2.07663 A8 2.09607 0.00004 0.00000 0.00009 0.00009 2.09616 A9 2.08412 -0.00008 0.00000 -0.00062 -0.00063 2.08349 A10 2.07684 -0.00014 0.00000 -0.00015 -0.00015 2.07669 A11 2.08418 -0.00007 0.00000 -0.00088 -0.00088 2.08330 A12 2.09521 0.00021 0.00000 0.00109 0.00109 2.09630 A13 1.64448 -0.00001 0.00000 0.00023 0.00023 1.64472 A14 2.08573 0.00009 0.00000 0.00163 0.00163 2.08736 A15 2.09615 -0.00006 0.00000 -0.00075 -0.00075 2.09540 A16 1.72461 0.00000 0.00000 -0.00241 -0.00242 1.72219 A17 1.71448 -0.00005 0.00000 -0.00050 -0.00049 1.71399 A18 2.02340 0.00000 0.00000 0.00022 0.00022 2.02362 A19 1.67873 0.00000 0.00000 0.00275 0.00275 1.68148 A20 1.87769 -0.00014 0.00000 -0.00122 -0.00124 1.87645 A21 1.58089 0.00012 0.00000 -0.00197 -0.00195 1.57894 A22 1.88470 0.00008 0.00000 0.00025 0.00025 1.88495 A23 2.08893 -0.00003 0.00000 0.00020 0.00020 2.08913 A24 2.20936 -0.00005 0.00000 -0.00002 -0.00003 2.20933 A25 1.86157 0.00001 0.00000 -0.00006 -0.00006 1.86151 A26 2.28766 -0.00002 0.00000 -0.00002 -0.00002 2.28764 A27 2.13380 0.00001 0.00000 0.00006 0.00006 2.13387 A28 1.92321 -0.00009 0.00000 0.00016 0.00016 1.92337 A29 1.86185 0.00000 0.00000 -0.00046 -0.00047 1.86138 A30 2.13325 -0.00008 0.00000 0.00021 0.00022 2.13346 A31 1.46539 0.00001 0.00000 -0.00722 -0.00722 1.45816 A32 2.28797 0.00008 0.00000 0.00025 0.00024 2.28821 A33 1.66263 0.00017 0.00000 0.00145 0.00143 1.66407 A34 1.55981 -0.00017 0.00000 0.00411 0.00412 1.56393 A35 1.87204 0.00007 0.00000 0.00062 0.00061 1.87266 A36 1.69039 -0.00010 0.00000 -0.00389 -0.00389 1.68650 A37 1.57525 0.00002 0.00000 0.00239 0.00240 1.57765 A38 1.88472 0.00002 0.00000 0.00039 0.00038 1.88510 A39 2.21037 -0.00004 0.00000 -0.00067 -0.00067 2.20970 A40 2.08846 0.00003 0.00000 0.00045 0.00046 2.08892 A41 1.96483 -0.00004 0.00000 0.00011 0.00010 1.96494 A42 1.94432 0.00004 0.00000 0.00029 0.00028 1.94460 A43 1.85040 0.00002 0.00000 -0.00027 -0.00027 1.85013 A44 1.94783 0.00003 0.00000 -0.00009 -0.00009 1.94774 A45 1.89413 0.00001 0.00000 0.00030 0.00030 1.89443 A46 1.85556 -0.00007 0.00000 -0.00037 -0.00036 1.85520 A47 1.96561 -0.00007 0.00000 -0.00065 -0.00065 1.96495 A48 1.94356 0.00013 0.00000 0.00133 0.00133 1.94489 A49 1.84961 0.00010 0.00000 0.00031 0.00031 1.84992 A50 1.94799 -0.00002 0.00000 0.00046 0.00046 1.94845 A51 1.89621 -0.00017 0.00000 -0.00219 -0.00219 1.89402 A52 1.85401 0.00003 0.00000 0.00070 0.00070 1.85471 A53 1.85545 -0.00011 0.00000 0.00002 0.00001 1.85546 D1 -1.17450 -0.00004 0.00000 -0.00037 -0.00036 -1.17486 D2 1.72468 -0.00016 0.00000 -0.00655 -0.00654 1.71814 D3 0.60872 0.00003 0.00000 0.00090 0.00090 0.60961 D4 -2.77529 -0.00009 0.00000 -0.00528 -0.00529 -2.78058 D5 -2.95944 0.00005 0.00000 0.00210 0.00210 -2.95734 D6 -0.06026 -0.00007 0.00000 -0.00408 -0.00408 -0.06435 D7 0.99847 0.00017 0.00000 0.00861 0.00861 1.00708 D8 2.94077 0.00016 0.00000 0.00770 0.00770 2.94847 D9 -1.24923 0.00018 0.00000 0.00820 0.00820 -1.24103 D10 -1.10872 -0.00005 0.00000 0.00712 0.00712 -1.10160 D11 0.83358 -0.00005 0.00000 0.00621 0.00621 0.83979 D12 2.92676 -0.00003 0.00000 0.00672 0.00671 2.93348 D13 3.11451 0.00001 0.00000 0.00761 0.00762 3.12213 D14 -1.22637 0.00000 0.00000 0.00671 0.00671 -1.21967 D15 0.86681 0.00002 0.00000 0.00721 0.00721 0.87402 D16 -0.57321 -0.00006 0.00000 0.00090 0.00090 -0.57231 D17 -2.77655 -0.00009 0.00000 0.00071 0.00071 -2.77584 D18 1.49526 -0.00005 0.00000 0.00115 0.00116 1.49642 D19 1.16856 0.00001 0.00000 0.00105 0.00105 1.16961 D20 -1.03478 -0.00003 0.00000 0.00086 0.00087 -1.03392 D21 -3.04616 0.00002 0.00000 0.00131 0.00131 -3.04485 D22 2.97823 -0.00005 0.00000 -0.00020 -0.00021 2.97803 D23 0.77489 -0.00009 0.00000 -0.00039 -0.00039 0.77450 D24 -1.23648 -0.00004 0.00000 0.00005 0.00005 -1.23643 D25 0.00282 -0.00002 0.00000 -0.00328 -0.00328 -0.00047 D26 2.89725 0.00001 0.00000 -0.00284 -0.00284 2.89441 D27 -2.89805 0.00008 0.00000 0.00275 0.00275 -2.89529 D28 -0.00361 0.00011 0.00000 0.00320 0.00320 -0.00041 D29 1.17784 0.00009 0.00000 0.00113 0.00112 1.17896 D30 -0.61302 0.00008 0.00000 0.00347 0.00348 -0.60954 D31 2.95893 0.00001 0.00000 0.00054 0.00054 2.95947 D32 -1.71501 0.00010 0.00000 0.00097 0.00096 -1.71404 D33 2.77732 0.00009 0.00000 0.00331 0.00332 2.78064 D34 0.06609 0.00002 0.00000 0.00038 0.00038 0.06647 D35 -2.95818 -0.00005 0.00000 0.00616 0.00616 -2.95202 D36 -1.01896 0.00000 0.00000 0.00719 0.00719 -1.01178 D37 1.23144 -0.00004 0.00000 0.00602 0.00602 1.23745 D38 -0.85085 0.00004 0.00000 0.00746 0.00746 -0.84339 D39 1.08837 0.00009 0.00000 0.00849 0.00848 1.09685 D40 -2.94442 0.00005 0.00000 0.00731 0.00731 -2.93710 D41 1.20876 0.00003 0.00000 0.00697 0.00697 1.21573 D42 -3.13521 0.00008 0.00000 0.00800 0.00800 -3.12721 D43 -0.88481 0.00004 0.00000 0.00682 0.00683 -0.87798 D44 0.57559 -0.00009 0.00000 -0.00130 -0.00130 0.57429 D45 2.77915 -0.00007 0.00000 -0.00013 -0.00013 2.77901 D46 -1.49534 0.00010 0.00000 0.00154 0.00153 -1.49381 D47 -1.16942 -0.00010 0.00000 -0.00054 -0.00053 -1.16995 D48 1.03414 -0.00007 0.00000 0.00063 0.00063 1.03477 D49 3.04284 0.00009 0.00000 0.00229 0.00230 3.04514 D50 -2.97900 -0.00003 0.00000 0.00127 0.00127 -2.97773 D51 -0.77544 -0.00001 0.00000 0.00243 0.00243 -0.77300 D52 1.23326 0.00015 0.00000 0.00410 0.00410 1.23736 D53 1.85916 -0.00011 0.00000 0.00246 0.00244 1.86160 D54 -1.26352 -0.00004 0.00000 0.00365 0.00364 -1.25988 D55 -0.07419 0.00002 0.00000 0.00265 0.00265 -0.07154 D56 3.08633 0.00009 0.00000 0.00384 0.00385 3.09017 D57 -2.77971 0.00002 0.00000 0.00181 0.00180 -2.77791 D58 0.38080 0.00010 0.00000 0.00300 0.00300 0.38380 D59 0.01109 -0.00004 0.00000 -0.00849 -0.00848 0.00260 D60 -1.79407 0.00004 0.00000 -0.00453 -0.00451 -1.79858 D61 1.82110 0.00002 0.00000 -0.00509 -0.00508 1.81601 D62 1.80543 -0.00006 0.00000 -0.00579 -0.00579 1.79964 D63 0.00027 0.00002 0.00000 -0.00183 -0.00182 -0.00155 D64 -2.66774 0.00000 0.00000 -0.00239 -0.00239 -2.67014 D65 -1.81077 -0.00005 0.00000 -0.00479 -0.00479 -1.81555 D66 2.66726 0.00003 0.00000 -0.00082 -0.00082 2.66644 D67 -0.00076 0.00001 0.00000 -0.00139 -0.00139 -0.00214 D68 0.12318 -0.00006 0.00000 -0.00244 -0.00244 0.12074 D69 -3.03528 -0.00013 0.00000 -0.00350 -0.00351 -3.03879 D70 -0.12305 0.00007 0.00000 0.00139 0.00139 -0.12166 D71 3.03376 0.00007 0.00000 0.00171 0.00171 3.03547 D72 -1.75847 -0.00011 0.00000 0.00194 0.00196 -1.75651 D73 -1.85809 -0.00009 0.00000 0.00112 0.00112 -1.85697 D74 0.07371 -0.00005 0.00000 0.00036 0.00036 0.07406 D75 2.78064 -0.00005 0.00000 0.00052 0.00052 2.78116 D76 1.26642 -0.00009 0.00000 0.00075 0.00076 1.26717 D77 -3.08497 -0.00005 0.00000 0.00000 -0.00001 -3.08498 D78 -0.37804 -0.00005 0.00000 0.00016 0.00016 -0.37788 D79 1.56170 0.00001 0.00000 -0.00680 -0.00681 1.55489 D80 -2.01456 0.00001 0.00000 -0.00664 -0.00664 -2.02120 D81 1.75777 0.00000 0.00000 0.00888 0.00889 1.76666 D82 -0.09686 0.00002 0.00000 0.00994 0.00995 -0.08691 D83 -2.38723 -0.00006 0.00000 0.00914 0.00913 -2.37810 D84 -0.00065 0.00003 0.00000 -0.00090 -0.00090 -0.00155 D85 -2.20182 -0.00007 0.00000 -0.00253 -0.00253 -2.20436 D86 2.04281 0.00000 0.00000 -0.00230 -0.00230 2.04051 D87 2.20080 0.00007 0.00000 -0.00050 -0.00051 2.20029 D88 -0.00037 -0.00003 0.00000 -0.00214 -0.00214 -0.00252 D89 -2.03893 0.00004 0.00000 -0.00191 -0.00191 -2.04084 D90 -2.04330 0.00002 0.00000 -0.00082 -0.00082 -2.04412 D91 2.03871 -0.00009 0.00000 -0.00246 -0.00246 2.03625 D92 0.00016 -0.00001 0.00000 -0.00223 -0.00223 -0.00207 D93 0.78251 -0.00006 0.00000 -0.00640 -0.00640 0.77611 D94 -1.43015 -0.00005 0.00000 -0.00670 -0.00669 -1.43684 D95 2.79070 -0.00005 0.00000 -0.00679 -0.00678 2.78392 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.020210 0.001800 NO RMS Displacement 0.004826 0.001200 NO Predicted change in Energy=-9.292719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418206 0.763235 -0.550513 2 6 0 0.028327 0.108097 0.587625 3 6 0 -0.066958 -1.285993 0.567526 4 6 0 0.231979 -1.955447 -0.590299 5 6 0 2.426362 -1.433782 -0.522624 6 6 0 2.747458 -1.898735 -1.892490 7 8 0 2.936650 -0.755049 -2.668935 8 6 0 2.914187 0.384069 -1.862615 9 6 0 2.525179 -0.064285 -0.505278 10 6 0 -0.003864 0.227332 -1.907642 11 6 0 -0.111577 -1.327472 -1.930106 12 1 0 0.661026 1.808684 -0.512281 13 1 0 0.021653 0.622651 1.529311 14 1 0 -0.145027 -1.821549 1.494253 15 1 0 0.328449 -3.025080 -0.583638 16 1 0 2.565748 -2.089720 0.302524 17 8 0 2.830589 -2.996657 -2.346911 18 8 0 3.160124 1.468910 -2.288465 19 1 0 2.753959 0.544280 0.336030 20 1 0 0.639759 0.592150 -2.692753 21 1 0 -0.986486 0.644036 -2.101339 22 1 0 0.475131 -1.755481 -2.728236 23 1 0 -1.142379 -1.598547 -2.131676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369879 0.000000 3 C 2.384267 1.397487 0.000000 4 C 2.725344 2.384784 1.370435 0.000000 5 C 2.976634 3.059512 2.725236 2.256553 0.000000 6 C 3.783174 4.191898 3.787884 2.833116 1.481828 7 O 3.624288 4.450679 4.447274 3.616203 2.308186 8 C 2.845224 3.795790 4.193079 3.779730 2.310439 9 C 2.264105 2.731010 3.059845 2.973632 1.373167 10 C 1.518926 2.498321 2.901825 2.560378 3.253239 11 C 2.560275 2.901620 2.498376 1.519035 2.904039 12 H 1.073958 2.121815 3.357524 3.789308 3.691897 13 H 2.121953 1.073119 2.139113 3.344185 3.771204 14 H 3.343562 2.139056 1.073190 2.122597 3.290926 15 H 3.789523 3.358381 2.122722 1.073995 2.633855 16 H 3.671371 3.369004 2.765383 2.502327 1.063275 17 O 4.814917 5.109175 4.451527 3.304932 2.435980 18 O 3.322134 4.464511 5.114708 4.814979 3.475948 19 H 2.507916 2.771754 3.370617 3.669755 2.181131 20 H 2.160451 3.371800 3.828354 3.328190 3.464939 21 H 2.095813 2.923629 3.419559 3.244258 4.296184 22 H 3.330113 3.829816 3.372882 2.160991 2.962350 23 H 3.242456 3.417278 2.922314 2.095729 3.918177 6 7 8 9 10 6 C 0.000000 7 O 1.395234 0.000000 8 C 2.289079 1.395796 0.000000 9 C 2.310621 2.308219 1.481456 0.000000 10 C 3.477091 3.192375 2.922604 2.906496 0.000000 11 C 2.915791 3.188295 3.476949 3.252423 1.558692 12 H 4.472486 4.049982 2.988255 2.642561 2.211286 13 H 5.049368 5.293443 4.464172 3.298344 3.459707 14 H 4.454486 5.288316 5.048970 3.770424 3.973755 15 H 2.972095 4.037848 4.465884 3.687556 3.527265 16 H 2.210787 3.278488 3.305884 2.180958 4.105663 17 O 1.191151 2.267103 3.416261 3.476160 4.315227 18 O 3.415863 2.267309 1.191097 2.435898 3.420141 19 H 3.306760 3.278940 2.210290 1.063245 3.569328 20 H 3.359661 2.662934 2.430113 2.961547 1.078769 21 H 4.522349 4.203641 3.916608 3.921851 1.084761 22 H 2.425379 2.657716 3.357971 3.464734 2.198717 23 H 3.908728 4.199835 4.523150 4.295359 2.163387 11 12 13 14 15 11 C 0.000000 12 H 3.527410 0.000000 13 H 3.973449 2.446133 0.000000 14 H 3.459980 4.225458 2.450128 0.000000 15 H 2.210989 4.845717 4.226656 2.447507 0.000000 16 H 3.568435 4.414683 3.915914 2.973287 2.581799 17 O 3.408262 5.582488 6.001217 4.998970 3.061151 18 O 4.318820 3.084765 5.014137 6.005006 5.578599 19 H 4.104890 2.588188 2.982542 3.916981 4.412393 20 H 2.197973 2.496971 4.267178 4.896208 4.198766 21 H 2.163707 2.568230 3.768080 4.440208 4.182688 22 H 1.079087 4.200987 4.897741 4.268299 2.496538 23 H 1.084742 4.181380 4.437513 3.767201 2.568025 16 17 18 19 20 16 H 0.000000 17 O 2.812859 0.000000 18 O 4.441886 4.478090 0.000000 19 H 2.640928 4.443228 2.812097 0.000000 20 H 4.457975 4.218872 2.698962 3.694003 0.000000 21 H 5.086290 5.280626 4.231998 4.465607 1.731224 22 H 3.697013 2.689630 4.218919 4.457766 2.353664 23 H 4.462823 4.217288 5.286342 5.085541 2.879233 21 22 23 21 H 0.000000 22 H 2.878716 0.000000 23 H 2.248200 1.731142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376547 1.364647 0.108294 2 6 0 2.300112 0.700475 -0.654905 3 6 0 2.297765 -0.697008 -0.656994 4 6 0 1.371979 -1.360691 0.104936 5 6 0 -0.384208 -0.684888 -1.140506 6 6 0 -1.436040 -1.146154 -0.204184 7 8 0 -1.967329 -0.003515 0.394806 8 6 0 -1.442762 1.142916 -0.204169 9 6 0 -0.387561 0.688274 -1.139350 10 6 0 0.944638 0.780479 1.442213 11 6 0 0.943191 -0.778212 1.440723 12 1 0 1.249055 2.425046 -0.004341 13 1 0 2.855441 1.227060 -1.407169 14 1 0 2.851112 -1.223061 -1.411191 15 1 0 1.241809 -2.420664 -0.008985 16 1 0 -0.073800 -1.317193 -1.936992 17 8 0 -1.813083 -2.242055 0.070918 18 8 0 -1.829037 2.236006 0.069067 19 1 0 -0.078635 1.323729 -1.933864 20 1 0 -0.007614 1.178133 1.756585 21 1 0 1.672886 1.124077 2.169056 22 1 0 -0.009018 -1.175530 1.756737 23 1 0 1.672390 -1.124119 2.165487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026144 0.8994743 0.6857059 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0902451329 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001943 0.000175 -0.001447 Ang= -0.28 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603585585 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152969 0.000112721 -0.000255392 2 6 0.000078720 -0.000163594 0.000044301 3 6 -0.000094348 -0.000051800 -0.000195264 4 6 -0.000036937 0.000027774 0.000068618 5 6 -0.000049009 -0.000161236 -0.000002650 6 6 -0.000042179 0.000066662 0.000160441 7 8 0.000139359 0.000016122 -0.000175890 8 6 -0.000198622 -0.000105590 0.000261244 9 6 -0.000077544 0.000177677 0.000052210 10 6 0.000088449 -0.000094056 0.000149756 11 6 -0.000070212 0.000025828 0.000060191 12 1 0.000065527 0.000015141 -0.000029002 13 1 0.000039852 0.000027238 -0.000001214 14 1 -0.000003576 -0.000049365 -0.000068589 15 1 0.000035985 -0.000001169 0.000048518 16 1 0.000093854 -0.000005424 0.000030649 17 8 -0.000020031 0.000043667 -0.000058320 18 8 -0.000170555 -0.000005118 -0.000143318 19 1 0.000021477 -0.000015980 0.000067657 20 1 0.000101057 0.000192410 -0.000094623 21 1 0.000008679 0.000009213 -0.000024404 22 1 -0.000056799 -0.000020972 0.000103252 23 1 -0.000006116 -0.000040150 0.000001827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261244 RMS 0.000098770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255594 RMS 0.000052477 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 23 24 25 26 27 28 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02945 -0.00020 0.00350 0.01182 0.01852 Eigenvalues --- 0.01905 0.02043 0.02312 0.02484 0.02922 Eigenvalues --- 0.03082 0.03383 0.03627 0.03838 0.04196 Eigenvalues --- 0.04464 0.04535 0.04996 0.05183 0.05716 Eigenvalues --- 0.06460 0.06920 0.07117 0.07349 0.07583 Eigenvalues --- 0.07999 0.08910 0.09208 0.09507 0.10106 Eigenvalues --- 0.10966 0.11780 0.12407 0.13910 0.15362 Eigenvalues --- 0.15723 0.17713 0.19061 0.22149 0.23226 Eigenvalues --- 0.24557 0.26133 0.27527 0.29632 0.30567 Eigenvalues --- 0.34104 0.35415 0.35635 0.35731 0.36420 Eigenvalues --- 0.36429 0.36873 0.36969 0.36973 0.37034 Eigenvalues --- 0.38215 0.40194 0.41947 0.43718 0.44244 Eigenvalues --- 0.46004 1.11245 1.114651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.57300 0.38048 0.22035 -0.18886 -0.16019 D80 D75 D3 D78 D61 1 0.15875 0.14106 -0.13984 0.13924 -0.13082 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07376 -0.08205 -0.00007 -0.02945 2 R2 -0.29311 0.57300 0.00007 -0.00020 3 R3 0.01611 -0.01931 0.00005 0.00350 4 R4 0.00277 0.00024 -0.00002 0.01182 5 R5 -0.04692 0.08111 0.00001 0.01852 6 R6 -0.00082 0.00106 -0.00002 0.01905 7 R7 0.07208 -0.07765 0.00002 0.02043 8 R8 -0.00083 0.00068 -0.00007 0.02312 9 R9 -0.32839 0.38048 0.00005 0.02484 10 R10 0.02034 -0.00631 -0.00007 0.02922 11 R11 0.00274 -0.00083 0.00010 0.03082 12 R12 0.00504 0.00680 0.00000 0.03383 13 R13 0.07762 -0.06960 -0.00003 0.03627 14 R14 0.00784 -0.00323 0.00008 0.03838 15 R15 -0.01197 -0.01290 -0.00008 0.04196 16 R16 -0.00014 0.00227 0.00001 0.04464 17 R17 -0.00125 0.01450 0.00011 0.04535 18 R18 0.01109 -0.02344 -0.00004 0.04996 19 R19 -0.00008 0.00221 0.00001 0.05183 20 R20 0.23243 0.22035 -0.00013 0.05716 21 R21 0.00785 -0.00638 -0.00004 0.06460 22 R22 0.00943 0.01446 -0.00012 0.06920 23 R23 0.01113 0.00648 0.00000 0.07117 24 R24 -0.00135 0.00138 -0.00003 0.07349 25 R25 0.00133 -0.00028 -0.00014 0.07583 26 R26 -0.00201 0.00021 -0.00002 0.07999 27 A1 0.05891 -0.07682 0.00013 0.08910 28 A2 -0.04349 0.03268 0.00006 0.09208 29 A3 -0.01403 0.01565 -0.00007 0.09507 30 A4 0.07416 -0.04175 -0.00010 0.10106 31 A5 0.02920 -0.04241 -0.00022 0.10966 32 A6 -0.00954 0.01833 0.00004 0.11780 33 A7 -0.01683 0.01812 -0.00014 0.12407 34 A8 0.00420 -0.00438 -0.00001 0.13910 35 A9 0.02355 -0.01767 0.00003 0.15362 36 A10 -0.01885 0.01976 -0.00012 0.15723 37 A11 0.02424 -0.01682 0.00004 0.17713 38 A12 0.00401 -0.00855 0.00022 0.19061 39 A13 0.06280 -0.02684 0.00012 0.22149 40 A14 -0.03874 0.01987 -0.00007 0.23226 41 A15 -0.01649 0.00583 0.00003 0.24557 42 A16 0.04382 -0.03307 -0.00002 0.26133 43 A17 0.04179 -0.05691 -0.00020 0.27527 44 A18 -0.00653 0.02242 0.00012 0.29632 45 A19 0.03398 -0.05948 -0.00008 0.30567 46 A20 0.02411 0.00614 0.00001 0.34104 47 A21 0.10745 -0.03868 0.00001 0.35415 48 A22 -0.00444 0.01594 -0.00009 0.35635 49 A23 -0.02194 -0.00079 0.00001 0.35731 50 A24 -0.05482 0.02651 0.00002 0.36420 51 A25 0.00275 -0.01672 0.00002 0.36429 52 A26 -0.00394 -0.00967 0.00001 0.36873 53 A27 0.00112 0.02608 0.00000 0.36969 54 A28 0.01742 0.00285 -0.00002 0.36973 55 A29 0.00701 -0.00908 0.00009 0.37034 56 A30 -0.01000 -0.00279 -0.00027 0.38215 57 A31 0.06934 0.00134 0.00000 0.40194 58 A32 0.00286 0.01184 0.00008 0.41947 59 A33 -0.05363 0.05789 0.00001 0.43718 60 A34 -0.01398 -0.05418 -0.00002 0.44244 61 A35 -0.01154 -0.03706 0.00012 0.46004 62 A36 0.06203 -0.07263 0.00002 1.11245 63 A37 0.12243 -0.07091 -0.00001 1.11465 64 A38 -0.02079 0.01425 0.000001000.00000 65 A39 -0.04843 0.03131 0.000001000.00000 66 A40 -0.01410 0.04071 0.000001000.00000 67 A41 -0.02156 0.01689 0.000001000.00000 68 A42 -0.03201 -0.00918 0.000001000.00000 69 A43 0.02182 -0.00038 0.000001000.00000 70 A44 0.04624 0.03374 0.000001000.00000 71 A45 -0.00567 -0.02479 0.000001000.00000 72 A46 -0.00886 -0.02141 0.000001000.00000 73 A47 -0.00876 0.01514 0.000001000.00000 74 A48 -0.00830 0.01062 0.000001000.00000 75 A49 0.00972 -0.01754 0.000001000.00000 76 A50 0.00619 0.00529 0.000001000.00000 77 A51 -0.00086 -0.01031 0.000001000.00000 78 A52 0.00314 -0.00658 0.000001000.00000 79 A53 -0.08642 0.00620 0.000001000.00000 80 D1 0.02465 -0.05165 0.000001000.00000 81 D2 0.07757 -0.07200 0.000001000.00000 82 D3 0.13783 -0.13984 0.000001000.00000 83 D4 0.19075 -0.16019 0.000001000.00000 84 D5 -0.04252 0.04156 0.000001000.00000 85 D6 0.01039 0.02121 0.000001000.00000 86 D7 -0.01479 0.02669 0.000001000.00000 87 D8 -0.01647 0.00537 0.000001000.00000 88 D9 -0.00915 0.03124 0.000001000.00000 89 D10 0.00405 0.01717 0.000001000.00000 90 D11 0.00238 -0.00415 0.000001000.00000 91 D12 0.00970 0.02172 0.000001000.00000 92 D13 -0.01139 0.01878 0.000001000.00000 93 D14 -0.01306 -0.00254 0.000001000.00000 94 D15 -0.00574 0.02333 0.000001000.00000 95 D16 -0.17206 0.10927 0.000001000.00000 96 D17 -0.19130 0.05801 0.000001000.00000 97 D18 -0.17713 0.08822 0.000001000.00000 98 D19 -0.06883 0.00181 0.000001000.00000 99 D20 -0.08807 -0.04944 0.000001000.00000 100 D21 -0.07391 -0.01924 0.000001000.00000 101 D22 0.00188 -0.06422 0.000001000.00000 102 D23 -0.01736 -0.11547 0.000001000.00000 103 D24 -0.00319 -0.08526 0.000001000.00000 104 D25 0.02341 0.03924 0.000001000.00000 105 D26 0.06631 0.01278 0.000001000.00000 106 D27 -0.02637 0.05757 0.000001000.00000 107 D28 0.01653 0.03110 0.000001000.00000 108 D29 -0.05595 0.03868 0.000001000.00000 109 D30 -0.13687 0.08935 0.000001000.00000 110 D31 0.02790 -0.04318 0.000001000.00000 111 D32 -0.10207 0.06650 0.000001000.00000 112 D33 -0.18299 0.11717 0.000001000.00000 113 D34 -0.01821 -0.01536 0.000001000.00000 114 D35 -0.01332 0.01977 0.000001000.00000 115 D36 0.00068 0.01571 0.000001000.00000 116 D37 -0.00797 0.03008 0.000001000.00000 117 D38 -0.03140 0.02835 0.000001000.00000 118 D39 -0.01740 0.02430 0.000001000.00000 119 D40 -0.02605 0.03866 0.000001000.00000 120 D41 -0.01708 0.02942 0.000001000.00000 121 D42 -0.00308 0.02536 0.000001000.00000 122 D43 -0.01173 0.03973 0.000001000.00000 123 D44 0.08654 -0.10758 0.000001000.00000 124 D45 0.08122 -0.07993 0.000001000.00000 125 D46 0.08631 -0.09238 0.000001000.00000 126 D47 -0.00401 -0.06106 0.000001000.00000 127 D48 -0.00933 -0.03341 0.000001000.00000 128 D49 -0.00424 -0.04586 0.000001000.00000 129 D50 -0.07363 0.01574 0.000001000.00000 130 D51 -0.07895 0.04339 0.000001000.00000 131 D52 -0.07386 0.03094 0.000001000.00000 132 D53 0.04803 0.00732 0.000001000.00000 133 D54 0.05211 0.02522 0.000001000.00000 134 D55 0.00986 0.02001 0.000001000.00000 135 D56 0.01394 0.03791 0.000001000.00000 136 D57 0.18917 -0.07222 0.000001000.00000 137 D58 0.19325 -0.05432 0.000001000.00000 138 D59 0.00929 -0.02009 0.000001000.00000 139 D60 -0.04748 0.07096 0.000001000.00000 140 D61 0.13970 -0.13082 0.000001000.00000 141 D62 0.05552 -0.07813 0.000001000.00000 142 D63 -0.00125 0.01292 0.000001000.00000 143 D64 0.18592 -0.18886 0.000001000.00000 144 D65 -0.12769 0.01321 0.000001000.00000 145 D66 -0.18446 0.10426 0.000001000.00000 146 D67 0.00272 -0.09752 0.000001000.00000 147 D68 -0.01348 -0.04864 0.000001000.00000 148 D69 -0.01719 -0.06505 0.000001000.00000 149 D70 0.01227 0.05552 0.000001000.00000 150 D71 0.01941 0.05696 0.000001000.00000 151 D72 0.04885 -0.00640 0.000001000.00000 152 D73 -0.01466 0.02298 0.000001000.00000 153 D74 -0.00799 -0.04194 0.000001000.00000 154 D75 -0.19069 0.14106 0.000001000.00000 155 D76 -0.02284 0.02116 0.000001000.00000 156 D77 -0.01616 -0.04376 0.000001000.00000 157 D78 -0.19886 0.13924 0.000001000.00000 158 D79 0.04935 -0.02425 0.000001000.00000 159 D80 -0.13335 0.15875 0.000001000.00000 160 D81 -0.09382 -0.05464 0.000001000.00000 161 D82 -0.11023 -0.04033 0.000001000.00000 162 D83 -0.10754 -0.05006 0.000001000.00000 163 D84 0.05905 0.00774 0.000001000.00000 164 D85 0.07220 -0.02285 0.000001000.00000 165 D86 0.06532 -0.01154 0.000001000.00000 166 D87 0.03612 0.03598 0.000001000.00000 167 D88 0.04927 0.00538 0.000001000.00000 168 D89 0.04240 0.01669 0.000001000.00000 169 D90 0.04846 0.01408 0.000001000.00000 170 D91 0.06161 -0.01651 0.000001000.00000 171 D92 0.05474 -0.00520 0.000001000.00000 172 D93 0.03555 0.10934 0.000001000.00000 173 D94 0.05315 0.06755 0.000001000.00000 174 D95 0.04022 0.09206 0.000001000.00000 RFO step: Lambda0=1.612451845D-07 Lambda=-2.18674810D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08062260 RMS(Int)= 0.00320397 Iteration 2 RMS(Cart)= 0.00387683 RMS(Int)= 0.00132064 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00132064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58870 0.00010 0.00000 0.00233 0.00263 2.59133 R2 4.27854 -0.00021 0.00000 -0.02741 -0.02968 4.24886 R3 2.87035 -0.00009 0.00000 0.00004 -0.00073 2.86963 R4 2.02949 0.00003 0.00000 0.00126 0.00126 2.03075 R5 2.64087 0.00003 0.00000 0.00515 0.00596 2.64683 R6 2.02790 0.00001 0.00000 0.00042 0.00042 2.02832 R7 2.58975 -0.00026 0.00000 -0.01419 -0.01370 2.57605 R8 2.02804 -0.00003 0.00000 -0.00104 -0.00104 2.02699 R9 4.26427 0.00005 0.00000 0.06025 0.06018 4.32445 R10 2.87056 -0.00006 0.00000 -0.00771 -0.00651 2.86405 R11 2.02956 0.00000 0.00000 -0.00019 -0.00019 2.02937 R12 2.80025 -0.00004 0.00000 -0.00072 -0.00133 2.79892 R13 2.59491 0.00009 0.00000 -0.00014 -0.00134 2.59357 R14 2.00930 0.00004 0.00000 0.00115 0.00115 2.01045 R15 2.63661 0.00004 0.00000 0.00187 0.00126 2.63787 R16 2.25095 -0.00002 0.00000 0.00027 0.00027 2.25122 R17 2.63767 0.00002 0.00000 -0.00034 -0.00017 2.63750 R18 2.79955 -0.00006 0.00000 -0.00245 -0.00291 2.79664 R19 2.25085 0.00001 0.00000 -0.00026 -0.00026 2.25058 R20 4.59225 -0.00012 0.00000 -0.02326 -0.02192 4.57033 R21 2.00924 0.00005 0.00000 0.00138 0.00138 2.01063 R22 2.94550 0.00008 0.00000 0.00209 0.00283 2.94833 R23 2.03858 0.00008 0.00000 0.00063 0.00233 2.04091 R24 2.04990 0.00000 0.00000 -0.00026 -0.00026 2.04964 R25 2.03918 -0.00010 0.00000 -0.00303 -0.00303 2.03615 R26 2.04987 0.00002 0.00000 0.00122 0.00122 2.05108 A1 1.64432 -0.00008 0.00000 -0.02366 -0.02305 1.62128 A2 2.08807 -0.00006 0.00000 -0.00077 -0.00009 2.08797 A3 2.09477 0.00005 0.00000 0.01002 0.00971 2.10448 A4 1.71882 0.00010 0.00000 0.02357 0.02080 1.73962 A5 1.71598 -0.00003 0.00000 -0.01780 -0.01644 1.69954 A6 2.02426 0.00001 0.00000 -0.00158 -0.00178 2.02249 A7 2.07663 0.00003 0.00000 0.00402 0.00345 2.08009 A8 2.09616 -0.00005 0.00000 -0.00609 -0.00579 2.09037 A9 2.08349 0.00002 0.00000 0.00042 0.00050 2.08399 A10 2.07669 0.00002 0.00000 0.00142 0.00108 2.07777 A11 2.08330 0.00006 0.00000 0.00357 0.00356 2.08686 A12 2.09630 -0.00009 0.00000 -0.00619 -0.00602 2.09028 A13 1.64472 -0.00003 0.00000 0.01199 0.01216 1.65688 A14 2.08736 -0.00002 0.00000 -0.00722 -0.00697 2.08039 A15 2.09540 0.00000 0.00000 -0.00267 -0.00277 2.09262 A16 1.72219 0.00002 0.00000 -0.01655 -0.01900 1.70319 A17 1.71399 0.00001 0.00000 0.00265 0.00417 1.71816 A18 2.02362 0.00002 0.00000 0.01037 0.01054 2.03417 A19 1.68148 0.00001 0.00000 0.03628 0.03616 1.71764 A20 1.87645 -0.00004 0.00000 0.00294 -0.00125 1.87521 A21 1.57894 0.00005 0.00000 -0.02994 -0.02689 1.55204 A22 1.88495 -0.00004 0.00000 -0.00764 -0.00689 1.87806 A23 2.08913 0.00003 0.00000 0.00416 0.00409 2.09322 A24 2.20933 0.00000 0.00000 0.00217 0.00193 2.21126 A25 1.86151 0.00006 0.00000 0.00717 0.00619 1.86770 A26 2.28764 0.00004 0.00000 0.00081 0.00130 2.28894 A27 2.13387 -0.00011 0.00000 -0.00801 -0.00756 2.12631 A28 1.92337 -0.00007 0.00000 -0.00344 -0.00294 1.92042 A29 1.86138 0.00006 0.00000 -0.00123 -0.00174 1.85965 A30 2.13346 -0.00011 0.00000 -0.00299 -0.00179 2.13167 A31 1.45816 0.00002 0.00000 -0.14255 -0.14191 1.31625 A32 2.28821 0.00005 0.00000 0.00398 0.00313 2.29134 A33 1.66407 0.00011 0.00000 0.01625 0.01103 1.67510 A34 1.56393 -0.00014 0.00000 0.08460 0.08684 1.65077 A35 1.87266 0.00004 0.00000 -0.00212 -0.00503 1.86762 A36 1.68650 -0.00010 0.00000 -0.05990 -0.06071 1.62578 A37 1.57765 0.00003 0.00000 0.04075 0.04257 1.62022 A38 1.88510 0.00000 0.00000 0.00655 0.00627 1.89138 A39 2.20970 -0.00002 0.00000 -0.00509 -0.00530 2.20439 A40 2.08892 0.00003 0.00000 0.00455 0.00570 2.09462 A41 1.96494 -0.00004 0.00000 0.00449 0.00400 1.96894 A42 1.94460 -0.00003 0.00000 0.00081 -0.00038 1.94421 A43 1.85013 0.00003 0.00000 -0.00381 -0.00389 1.84624 A44 1.94774 0.00008 0.00000 0.00759 0.00809 1.95583 A45 1.89443 0.00000 0.00000 -0.00724 -0.00661 1.88782 A46 1.85520 -0.00004 0.00000 -0.00329 -0.00262 1.85258 A47 1.96495 0.00006 0.00000 0.00020 -0.00104 1.96391 A48 1.94489 -0.00006 0.00000 -0.01151 -0.01160 1.93329 A49 1.84992 -0.00004 0.00000 0.00313 0.00403 1.85394 A50 1.94845 -0.00001 0.00000 0.00889 0.00913 1.95758 A51 1.89402 0.00003 0.00000 0.00274 0.00323 1.89725 A52 1.85471 0.00000 0.00000 -0.00357 -0.00380 1.85091 A53 1.85546 -0.00010 0.00000 0.01138 0.00592 1.86137 D1 -1.17486 -0.00007 0.00000 -0.02962 -0.02722 -1.20208 D2 1.71814 -0.00006 0.00000 -0.03701 -0.03531 1.68283 D3 0.60961 -0.00002 0.00000 -0.01640 -0.01673 0.59288 D4 -2.78058 0.00000 0.00000 -0.02380 -0.02482 -2.80539 D5 -2.95734 0.00001 0.00000 0.00361 0.00432 -2.95302 D6 -0.06435 0.00002 0.00000 -0.00379 -0.00377 -0.06811 D7 1.00708 -0.00002 0.00000 0.11969 0.11916 1.12624 D8 2.94847 -0.00005 0.00000 0.10350 0.10279 3.05126 D9 -1.24103 -0.00002 0.00000 0.10923 0.10845 -1.13258 D10 -1.10160 0.00005 0.00000 0.12150 0.12091 -0.98069 D11 0.83979 0.00002 0.00000 0.10531 0.10455 0.94434 D12 2.93348 0.00004 0.00000 0.11104 0.11021 3.04368 D13 3.12213 0.00002 0.00000 0.12176 0.12193 -3.03913 D14 -1.21967 -0.00001 0.00000 0.10557 0.10556 -1.11410 D15 0.87402 0.00001 0.00000 0.11130 0.11122 0.98524 D16 -0.57231 0.00004 0.00000 0.05573 0.05603 -0.51628 D17 -2.77584 -0.00001 0.00000 0.04135 0.04224 -2.73360 D18 1.49642 0.00003 0.00000 0.04701 0.04774 1.54416 D19 1.16961 -0.00001 0.00000 0.04190 0.04138 1.21099 D20 -1.03392 -0.00006 0.00000 0.02752 0.02760 -1.00632 D21 -3.04485 -0.00002 0.00000 0.03318 0.03310 -3.01175 D22 2.97803 0.00001 0.00000 0.03375 0.03322 3.01125 D23 0.77450 -0.00004 0.00000 0.01937 0.01944 0.79394 D24 -1.23643 0.00000 0.00000 0.02503 0.02494 -1.21149 D25 -0.00047 0.00004 0.00000 -0.00777 -0.00773 -0.00820 D26 2.89441 0.00000 0.00000 -0.01409 -0.01474 2.87968 D27 -2.89529 0.00003 0.00000 0.00052 0.00124 -2.89405 D28 -0.00041 -0.00001 0.00000 -0.00581 -0.00577 -0.00618 D29 1.17896 -0.00003 0.00000 -0.02441 -0.02680 1.15216 D30 -0.60954 -0.00003 0.00000 -0.01080 -0.01046 -0.62000 D31 2.95947 -0.00003 0.00000 -0.01454 -0.01509 2.94438 D32 -1.71404 -0.00001 0.00000 -0.01945 -0.02117 -1.73521 D33 2.78064 -0.00002 0.00000 -0.00584 -0.00483 2.77581 D34 0.06647 -0.00001 0.00000 -0.00958 -0.00946 0.05701 D35 -2.95202 0.00005 0.00000 0.11481 0.11502 -2.83700 D36 -1.01178 0.00000 0.00000 0.12114 0.12130 -0.89048 D37 1.23745 0.00001 0.00000 0.11193 0.11234 1.34980 D38 -0.84339 0.00002 0.00000 0.10712 0.10709 -0.73630 D39 1.09685 -0.00003 0.00000 0.11345 0.11336 1.21022 D40 -2.93710 -0.00002 0.00000 0.10424 0.10441 -2.83269 D41 1.21573 0.00005 0.00000 0.11453 0.11443 1.33016 D42 -3.12721 0.00000 0.00000 0.12085 0.12071 -3.00650 D43 -0.87798 0.00001 0.00000 0.11165 0.11176 -0.76622 D44 0.57429 0.00004 0.00000 0.04988 0.04980 0.62409 D45 2.77901 0.00004 0.00000 0.05270 0.05192 2.83093 D46 -1.49381 -0.00001 0.00000 0.04448 0.04391 -1.44990 D47 -1.16995 0.00006 0.00000 0.04758 0.04858 -1.12137 D48 1.03477 0.00006 0.00000 0.05040 0.05070 1.08547 D49 3.04514 0.00001 0.00000 0.04218 0.04269 3.08783 D50 -2.97773 0.00003 0.00000 0.05059 0.05129 -2.92643 D51 -0.77300 0.00003 0.00000 0.05341 0.05341 -0.71959 D52 1.23736 -0.00002 0.00000 0.04518 0.04540 1.28276 D53 1.86160 -0.00005 0.00000 0.04652 0.04142 1.90302 D54 -1.25988 -0.00003 0.00000 0.04829 0.04519 -1.21469 D55 -0.07154 0.00000 0.00000 0.03106 0.03033 -0.04121 D56 3.09017 0.00002 0.00000 0.03284 0.03410 3.12427 D57 -2.77791 0.00001 0.00000 0.03342 0.03187 -2.74604 D58 0.38380 0.00003 0.00000 0.03519 0.03564 0.41944 D59 0.00260 -0.00005 0.00000 -0.13476 -0.13431 -0.13170 D60 -1.79858 0.00005 0.00000 -0.06918 -0.06675 -1.86533 D61 1.81601 0.00001 0.00000 -0.08436 -0.08394 1.73207 D62 1.79964 -0.00007 0.00000 -0.09582 -0.09691 1.70273 D63 -0.00155 0.00003 0.00000 -0.03024 -0.02935 -0.03090 D64 -2.67014 -0.00001 0.00000 -0.04541 -0.04654 -2.71668 D65 -1.81555 -0.00008 0.00000 -0.09803 -0.09814 -1.91369 D66 2.66644 0.00002 0.00000 -0.03245 -0.03058 2.63587 D67 -0.00214 -0.00002 0.00000 -0.04763 -0.04777 -0.04992 D68 0.12074 -0.00003 0.00000 -0.01926 -0.01910 0.10164 D69 -3.03879 -0.00005 0.00000 -0.02074 -0.02233 -3.06112 D70 -0.12166 0.00005 0.00000 0.00187 0.00213 -0.11953 D71 3.03547 0.00007 0.00000 0.01641 0.01768 3.05316 D72 -1.75651 -0.00007 0.00000 0.02641 0.03126 -1.72524 D73 -1.85697 -0.00005 0.00000 0.04286 0.04524 -1.81174 D74 0.07406 -0.00005 0.00000 0.01875 0.01805 0.09211 D75 2.78116 -0.00003 0.00000 0.02955 0.03044 2.81160 D76 1.26717 -0.00007 0.00000 0.02644 0.02764 1.29481 D77 -3.08498 -0.00006 0.00000 0.00233 0.00046 -3.08452 D78 -0.37788 -0.00004 0.00000 0.01313 0.01285 -0.36504 D79 1.55489 0.00002 0.00000 -0.12568 -0.12715 1.42773 D80 -2.02120 0.00004 0.00000 -0.11488 -0.11476 -2.13597 D81 1.76666 0.00004 0.00000 0.16082 0.16329 1.92995 D82 -0.08691 -0.00001 0.00000 0.17273 0.17401 0.08710 D83 -2.37810 -0.00005 0.00000 0.15752 0.15491 -2.22319 D84 -0.00155 0.00000 0.00000 -0.06474 -0.06523 -0.06678 D85 -2.20436 0.00003 0.00000 -0.05658 -0.05615 -2.26051 D86 2.04051 0.00001 0.00000 -0.05902 -0.05881 1.98169 D87 2.20029 -0.00001 0.00000 -0.05398 -0.05593 2.14436 D88 -0.00252 0.00002 0.00000 -0.04583 -0.04685 -0.04937 D89 -2.04084 0.00000 0.00000 -0.04826 -0.04951 -2.09035 D90 -2.04412 -0.00001 0.00000 -0.05807 -0.05857 -2.10269 D91 2.03625 0.00002 0.00000 -0.04991 -0.04948 1.98677 D92 -0.00207 0.00000 0.00000 -0.05235 -0.05215 -0.05422 D93 0.77611 -0.00002 0.00000 -0.11612 -0.11489 0.66122 D94 -1.43684 0.00000 0.00000 -0.12871 -0.12637 -1.56321 D95 2.78392 -0.00002 0.00000 -0.12211 -0.12118 2.66273 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.324273 0.001800 NO RMS Displacement 0.080663 0.001200 NO Predicted change in Energy=-1.191634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446631 0.745841 -0.608443 2 6 0 0.043381 0.137197 0.552302 3 6 0 -0.076537 -1.257899 0.585867 4 6 0 0.201884 -1.973436 -0.540529 5 6 0 2.428998 -1.447817 -0.562029 6 6 0 2.723177 -1.808316 -1.968166 7 8 0 2.938734 -0.614783 -2.659221 8 6 0 2.932941 0.460562 -1.769506 9 6 0 2.530734 -0.083464 -0.453293 10 6 0 0.036618 0.156858 -1.946708 11 6 0 -0.154285 -1.390693 -1.893511 12 1 0 0.712635 1.786996 -0.615915 13 1 0 0.052579 0.687641 1.473707 14 1 0 -0.151952 -1.760098 1.530674 15 1 0 0.292606 -3.042155 -0.487038 16 1 0 2.584201 -2.160622 0.212356 17 8 0 2.767653 -2.866697 -2.513179 18 8 0 3.184781 1.571551 -2.116868 19 1 0 2.739110 0.463871 0.434993 20 1 0 0.714532 0.455160 -2.732748 21 1 0 -0.920328 0.607537 -2.186599 22 1 0 0.383733 -1.893851 -2.679858 23 1 0 -1.203329 -1.617738 -2.054823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371272 0.000000 3 C 2.390618 1.400643 0.000000 4 C 2.731114 2.382053 1.363187 0.000000 5 C 2.957038 3.073300 2.762506 2.288400 0.000000 6 C 3.681743 4.161621 3.829418 2.902125 1.481123 7 O 3.502509 4.388898 4.476165 3.718217 2.313437 8 C 2.758839 3.720876 4.190209 3.859198 2.313844 9 C 2.248400 2.691995 3.042534 3.000525 1.372456 10 C 1.518540 2.499097 2.903149 2.557891 3.196216 11 C 2.564621 2.890592 2.484148 1.515588 2.906795 12 H 1.074624 2.129429 3.367263 3.795708 3.662352 13 H 2.119909 1.073341 2.142442 3.340775 3.788373 14 H 3.348709 2.143617 1.072638 2.112013 3.337398 15 H 3.793070 3.354195 2.114465 1.073896 2.666779 16 H 3.700060 3.442572 2.834422 2.505456 1.063884 17 O 4.697403 5.083524 4.503524 3.357444 2.436163 18 O 3.233359 4.364658 5.093796 4.893818 3.479270 19 H 2.534508 2.717984 3.303805 3.650976 2.178250 20 H 2.160773 3.367952 3.817534 3.311602 3.357490 21 H 2.092435 2.941349 3.446506 3.260418 4.252257 22 H 3.355994 3.832474 3.358756 2.148518 2.977793 23 H 3.225041 3.381003 2.893507 2.096242 3.930789 6 7 8 9 10 6 C 0.000000 7 O 1.395902 0.000000 8 C 2.287199 1.395706 0.000000 9 C 2.303691 2.305403 1.479916 0.000000 10 C 3.328659 3.086322 2.917589 2.916960 0.000000 11 C 2.908568 3.279499 3.601873 3.315479 1.560188 12 H 4.335566 3.859942 2.831953 2.613532 2.210285 13 H 5.020796 5.206466 4.343556 3.232520 3.461391 14 H 4.528861 5.330976 5.033794 3.734171 3.975231 15 H 3.102222 4.196726 4.570025 3.710015 3.525600 16 H 2.213168 3.280436 3.304542 2.181864 4.064781 17 O 1.191296 2.263120 3.413360 3.470684 4.113554 18 O 3.414483 2.265997 1.190957 2.436048 3.455610 19 H 3.307304 3.282911 2.213006 1.063977 3.615276 20 H 3.121308 2.469263 2.418513 2.963886 1.080005 21 H 4.377121 4.075512 3.878563 3.923221 1.084622 22 H 2.446798 2.857354 3.587543 3.583951 2.205313 23 H 3.932084 4.304405 4.637830 4.343054 2.167567 11 12 13 14 15 11 C 0.000000 12 H 3.532918 0.000000 13 H 3.962376 2.451689 0.000000 14 H 3.444054 4.235237 2.456930 0.000000 15 H 2.214770 4.849097 4.220606 2.431556 0.000000 16 H 3.539318 4.446625 4.014065 3.063481 2.552971 17 O 3.331711 5.429509 5.991678 5.108953 3.203419 18 O 4.469244 2.900135 4.846052 5.961395 5.683952 19 H 4.151274 2.638498 2.889023 3.808516 4.373528 20 H 2.205976 2.500955 4.264563 4.882103 4.177613 21 H 2.160010 2.554358 3.788246 4.473725 4.204756 22 H 1.077485 4.232809 4.901619 4.246579 2.476967 23 H 1.085387 4.163363 4.398023 3.739178 2.593210 16 17 18 19 20 16 H 0.000000 17 O 2.821478 0.000000 18 O 4.440168 4.475389 0.000000 19 H 2.638470 4.448057 2.817370 0.000000 20 H 4.360231 3.911298 2.779887 3.759465 0.000000 21 H 5.069459 5.077220 4.217358 4.503873 1.730394 22 H 3.643916 2.580172 4.491307 4.561683 2.372778 23 H 4.447494 4.187922 5.425028 5.106379 2.904251 21 22 23 21 H 0.000000 22 H 2.863708 0.000000 23 H 2.247065 1.727910 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184524 1.420942 0.263784 2 6 0 2.186165 0.968011 -0.555945 3 6 0 2.366919 -0.411775 -0.715063 4 6 0 1.547394 -1.268590 -0.042362 5 6 0 -0.345622 -0.660401 -1.175220 6 6 0 -1.347924 -1.205355 -0.230689 7 8 0 -1.960903 -0.114736 0.388464 8 6 0 -1.514963 1.075345 -0.188458 9 6 0 -0.431610 0.708530 -1.127576 10 6 0 0.817132 0.630796 1.507430 11 6 0 1.074695 -0.899872 1.349618 12 1 0 0.912056 2.460426 0.270984 13 1 0 2.660452 1.644138 -1.241484 14 1 0 2.971638 -0.776772 -1.522308 15 1 0 1.548830 -2.314121 -0.287545 16 1 0 -0.017559 -1.248505 -1.998845 17 8 0 -1.637393 -2.327913 0.043641 18 8 0 -1.965583 2.134836 0.116171 19 1 0 -0.141534 1.385038 -1.895847 20 1 0 -0.193777 0.841536 1.823757 21 1 0 1.463369 1.002976 2.294999 22 1 0 0.216086 -1.487505 1.629710 23 1 0 1.871205 -1.190487 2.027246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2034719 0.9054557 0.6894768 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1491683054 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998667 -0.034283 0.000264 -0.038576 Ang= -5.92 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603124009 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001875696 -0.001773943 0.003110947 2 6 -0.000604948 0.001561338 -0.000716471 3 6 0.001523182 0.002345374 0.003756343 4 6 -0.001594913 -0.001455911 -0.002843617 5 6 0.002950297 0.001808671 -0.000251040 6 6 -0.000680092 -0.001535638 -0.000702072 7 8 0.001042510 0.000838357 0.001713315 8 6 -0.000450611 -0.000192076 -0.002539504 9 6 0.000986743 -0.002103153 0.000406752 10 6 -0.000616057 0.001113979 -0.001271430 11 6 0.000747187 -0.000537556 -0.001132455 12 1 -0.000537191 -0.000504125 0.000752724 13 1 -0.000516791 -0.000249575 0.000100059 14 1 0.000038985 0.000933200 0.001048895 15 1 -0.000272704 0.000038301 -0.000800488 16 1 -0.001168554 0.000223453 -0.000253490 17 8 0.000388545 -0.000968609 0.000237761 18 8 0.000723285 0.000592509 0.000845908 19 1 -0.000208683 0.000375221 -0.000849516 20 1 -0.001049800 -0.001812691 0.000407102 21 1 0.000040842 0.000259653 -0.000089413 22 1 0.001033666 0.000460046 -0.001517516 23 1 0.000100800 0.000583173 0.000587206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003756343 RMS 0.001263787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004923055 RMS 0.000661394 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02896 0.00112 0.00499 0.01195 0.01789 Eigenvalues --- 0.01905 0.02031 0.02246 0.02478 0.02901 Eigenvalues --- 0.03102 0.03163 0.03380 0.03703 0.04091 Eigenvalues --- 0.04423 0.04565 0.05010 0.05192 0.05686 Eigenvalues --- 0.06224 0.06564 0.07141 0.07373 0.07538 Eigenvalues --- 0.07995 0.08792 0.09179 0.09684 0.10077 Eigenvalues --- 0.10816 0.11880 0.12214 0.14003 0.15341 Eigenvalues --- 0.15708 0.17776 0.18999 0.22270 0.23382 Eigenvalues --- 0.24445 0.26041 0.27438 0.29546 0.30545 Eigenvalues --- 0.34046 0.35415 0.35638 0.35731 0.36420 Eigenvalues --- 0.36429 0.36872 0.36968 0.36973 0.37034 Eigenvalues --- 0.38296 0.40107 0.41879 0.43624 0.44235 Eigenvalues --- 0.45960 1.11245 1.114641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.58502 0.36577 0.20174 -0.19084 -0.16512 D80 D75 D3 D78 D61 1 0.15907 0.14575 -0.14406 0.14330 -0.13320 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06851 -0.08084 0.00096 -0.02896 2 R2 -0.26222 0.58502 -0.00077 0.00112 3 R3 0.01977 -0.02022 0.00007 0.00499 4 R4 0.00239 0.00027 0.00068 0.01195 5 R5 -0.04587 0.08029 -0.00022 0.01789 6 R6 -0.00082 0.00100 0.00035 0.01905 7 R7 0.06994 -0.07695 -0.00014 0.02031 8 R8 -0.00061 0.00073 0.00039 0.02246 9 R9 -0.31394 0.36577 -0.00051 0.02478 10 R10 0.01596 -0.00429 0.00051 0.02901 11 R11 0.00258 -0.00079 0.00112 0.03102 12 R12 0.00433 0.00816 -0.00039 0.03163 13 R13 0.07344 -0.06817 -0.00051 0.03380 14 R14 0.00705 -0.00302 0.00068 0.03703 15 R15 -0.01118 -0.01451 -0.00039 0.04091 16 R16 -0.00007 0.00219 0.00076 0.04423 17 R17 -0.00084 0.01557 -0.00148 0.04565 18 R18 0.00599 -0.02371 0.00135 0.05010 19 R19 0.00006 0.00220 0.00048 0.05192 20 R20 0.24534 0.20174 0.00117 0.05686 21 R21 0.00703 -0.00668 0.00009 0.06224 22 R22 0.00859 0.01439 -0.00022 0.06564 23 R23 0.01134 0.00621 -0.00005 0.07141 24 R24 -0.00118 0.00148 -0.00049 0.07373 25 R25 0.00159 -0.00014 -0.00073 0.07538 26 R26 -0.00211 0.00014 -0.00003 0.07995 27 A1 0.05689 -0.07638 -0.00014 0.08792 28 A2 -0.04051 0.03320 0.00023 0.09179 29 A3 -0.01236 0.01319 -0.00127 0.09684 30 A4 0.07497 -0.04747 0.00160 0.10077 31 A5 0.02552 -0.04181 0.00099 0.10816 32 A6 -0.00878 0.01861 0.00141 0.11880 33 A7 -0.01692 0.01961 -0.00056 0.12214 34 A8 0.00466 -0.00534 -0.00126 0.14003 35 A9 0.02248 -0.01846 -0.00035 0.15341 36 A10 -0.01801 0.01791 0.00179 0.15708 37 A11 0.02211 -0.01627 0.00013 0.17776 38 A12 0.00454 -0.00824 -0.00195 0.18999 39 A13 0.05865 -0.02665 -0.00136 0.22270 40 A14 -0.03575 0.01802 0.00042 0.23382 41 A15 -0.01563 0.00675 0.00006 0.24445 42 A16 0.04613 -0.02637 0.00044 0.26041 43 A17 0.03684 -0.05938 0.00229 0.27438 44 A18 -0.00719 0.02142 -0.00150 0.29546 45 A19 0.02615 -0.06068 0.00090 0.30545 46 A20 0.02578 0.01090 -0.00023 0.34046 47 A21 0.10430 -0.03686 -0.00020 0.35415 48 A22 -0.00517 0.01514 0.00134 0.35638 49 A23 -0.02209 -0.00122 -0.00010 0.35731 50 A24 -0.05044 0.02548 0.00035 0.36420 51 A25 0.00191 -0.01616 -0.00045 0.36429 52 A26 -0.00384 -0.01067 -0.00017 0.36872 53 A27 0.00189 0.02645 0.00005 0.36968 54 A28 0.01650 0.00202 0.00031 0.36973 55 A29 0.00605 -0.00809 -0.00108 0.37034 56 A30 -0.00979 -0.00388 0.00511 0.38296 57 A31 0.08708 -0.00246 -0.00030 0.40107 58 A32 0.00363 0.01190 -0.00094 0.41879 59 A33 -0.04051 0.05772 -0.00107 0.43624 60 A34 -0.03486 -0.05298 -0.00075 0.44235 61 A35 -0.01257 -0.04402 -0.00200 0.45960 62 A36 0.06491 -0.06943 -0.00016 1.11245 63 A37 0.11584 -0.07211 0.00089 1.11464 64 A38 -0.01794 0.01412 0.000001000.00000 65 A39 -0.04666 0.03215 0.000001000.00000 66 A40 -0.01343 0.03958 0.000001000.00000 67 A41 -0.02046 0.01463 0.000001000.00000 68 A42 -0.02640 -0.00828 0.000001000.00000 69 A43 0.02054 0.00047 0.000001000.00000 70 A44 0.04184 0.03538 0.000001000.00000 71 A45 -0.00537 -0.02514 0.000001000.00000 72 A46 -0.01023 -0.02267 0.000001000.00000 73 A47 -0.00731 0.01650 0.000001000.00000 74 A48 -0.00523 0.01107 0.000001000.00000 75 A49 0.00715 -0.01854 0.000001000.00000 76 A50 0.00457 0.00518 0.000001000.00000 77 A51 -0.00163 -0.01124 0.000001000.00000 78 A52 0.00336 -0.00645 0.000001000.00000 79 A53 -0.08513 0.01855 0.000001000.00000 80 D1 0.02313 -0.04936 0.000001000.00000 81 D2 0.07121 -0.07042 0.000001000.00000 82 D3 0.13694 -0.14406 0.000001000.00000 83 D4 0.18503 -0.16512 0.000001000.00000 84 D5 -0.03952 0.04413 0.000001000.00000 85 D6 0.00857 0.02307 0.000001000.00000 86 D7 -0.03230 0.02665 0.000001000.00000 87 D8 -0.03098 0.00999 0.000001000.00000 88 D9 -0.02795 0.03690 0.000001000.00000 89 D10 -0.01568 0.01758 0.000001000.00000 90 D11 -0.01436 0.00093 0.000001000.00000 91 D12 -0.01133 0.02784 0.000001000.00000 92 D13 -0.03098 0.02038 0.000001000.00000 93 D14 -0.02966 0.00372 0.000001000.00000 94 D15 -0.02663 0.03063 0.000001000.00000 95 D16 -0.17892 0.12051 0.000001000.00000 96 D17 -0.19726 0.06763 0.000001000.00000 97 D18 -0.18370 0.09826 0.000001000.00000 98 D19 -0.07723 0.01048 0.000001000.00000 99 D20 -0.09556 -0.04240 0.000001000.00000 100 D21 -0.08200 -0.01178 0.000001000.00000 101 D22 -0.01012 -0.05769 0.000001000.00000 102 D23 -0.02845 -0.11057 0.000001000.00000 103 D24 -0.01489 -0.07995 0.000001000.00000 104 D25 0.02483 0.04165 0.000001000.00000 105 D26 0.06352 0.01139 0.000001000.00000 106 D27 -0.02045 0.06072 0.000001000.00000 107 D28 0.01823 0.03045 0.000001000.00000 108 D29 -0.04970 0.03953 0.000001000.00000 109 D30 -0.13062 0.08223 0.000001000.00000 110 D31 0.02586 -0.04493 0.000001000.00000 111 D32 -0.09105 0.07103 0.000001000.00000 112 D33 -0.17197 0.11373 0.000001000.00000 113 D34 -0.01550 -0.01343 0.000001000.00000 114 D35 -0.02901 0.02577 0.000001000.00000 115 D36 -0.01697 0.02125 0.000001000.00000 116 D37 -0.02501 0.03679 0.000001000.00000 117 D38 -0.04540 0.03407 0.000001000.00000 118 D39 -0.03337 0.02955 0.000001000.00000 119 D40 -0.04141 0.04509 0.000001000.00000 120 D41 -0.03322 0.03618 0.000001000.00000 121 D42 -0.02118 0.03167 0.000001000.00000 122 D43 -0.02922 0.04721 0.000001000.00000 123 D44 0.07297 -0.09363 0.000001000.00000 124 D45 0.06922 -0.06508 0.000001000.00000 125 D46 0.07453 -0.07743 0.000001000.00000 126 D47 -0.01451 -0.05111 0.000001000.00000 127 D48 -0.01826 -0.02256 0.000001000.00000 128 D49 -0.01295 -0.03490 0.000001000.00000 129 D50 -0.08008 0.02589 0.000001000.00000 130 D51 -0.08383 0.05444 0.000001000.00000 131 D52 -0.07853 0.04210 0.000001000.00000 132 D53 0.04198 0.00821 0.000001000.00000 133 D54 0.04362 0.02661 0.000001000.00000 134 D55 0.00501 0.01627 0.000001000.00000 135 D56 0.00665 0.03467 0.000001000.00000 136 D57 0.17512 -0.07067 0.000001000.00000 137 D58 0.17676 -0.05227 0.000001000.00000 138 D59 0.02491 -0.01513 0.000001000.00000 139 D60 -0.03606 0.07416 0.000001000.00000 140 D61 0.14568 -0.13320 0.000001000.00000 141 D62 0.06291 -0.07277 0.000001000.00000 142 D63 0.00194 0.01651 0.000001000.00000 143 D64 0.18367 -0.19084 0.000001000.00000 144 D65 -0.11163 0.01284 0.000001000.00000 145 D66 -0.17260 0.10213 0.000001000.00000 146 D67 0.00914 -0.10522 0.000001000.00000 147 D68 -0.00909 -0.04624 0.000001000.00000 148 D69 -0.01064 -0.06309 0.000001000.00000 149 D70 0.00927 0.05569 0.000001000.00000 150 D71 0.01235 0.05746 0.000001000.00000 151 D72 0.02913 -0.00754 0.000001000.00000 152 D73 -0.01579 0.02574 0.000001000.00000 153 D74 -0.00828 -0.04454 0.000001000.00000 154 D75 -0.18667 0.14575 0.000001000.00000 155 D76 -0.01960 0.02329 0.000001000.00000 156 D77 -0.01208 -0.04699 0.000001000.00000 157 D78 -0.19048 0.14330 0.000001000.00000 158 D79 0.07148 -0.03122 0.000001000.00000 159 D80 -0.10692 0.15907 0.000001000.00000 160 D81 -0.13091 -0.04852 0.000001000.00000 161 D82 -0.15007 -0.02616 0.000001000.00000 162 D83 -0.13804 -0.03877 0.000001000.00000 163 D84 0.07233 -0.00772 0.000001000.00000 164 D85 0.08154 -0.03997 0.000001000.00000 165 D86 0.07576 -0.02801 0.000001000.00000 166 D87 0.05427 0.02224 0.000001000.00000 167 D88 0.06348 -0.01001 0.000001000.00000 168 D89 0.05770 0.00195 0.000001000.00000 169 D90 0.06233 -0.00078 0.000001000.00000 170 D91 0.07154 -0.03303 0.000001000.00000 171 D92 0.06576 -0.02108 0.000001000.00000 172 D93 0.06151 0.10851 0.000001000.00000 173 D94 0.07682 0.06710 0.000001000.00000 174 D95 0.06689 0.09214 0.000001000.00000 RFO step: Lambda0=3.148274064D-05 Lambda=-8.34454252D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04465259 RMS(Int)= 0.00096236 Iteration 2 RMS(Cart)= 0.00115971 RMS(Int)= 0.00038910 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00038910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59133 -0.00159 0.00000 -0.00246 -0.00234 2.58898 R2 4.24886 0.00181 0.00000 0.01388 0.01315 4.26202 R3 2.86963 0.00139 0.00000 0.00216 0.00197 2.87160 R4 2.03075 -0.00063 0.00000 -0.00135 -0.00135 2.02940 R5 2.64683 -0.00129 0.00000 -0.00591 -0.00568 2.64116 R6 2.02832 -0.00005 0.00000 -0.00026 -0.00026 2.02806 R7 2.57605 0.00492 0.00000 0.01397 0.01407 2.59012 R8 2.02699 0.00048 0.00000 0.00102 0.00102 2.02801 R9 4.32445 0.00072 0.00000 -0.03432 -0.03430 4.29014 R10 2.86405 0.00078 0.00000 0.00456 0.00495 2.86900 R11 2.02937 -0.00010 0.00000 0.00004 0.00004 2.02940 R12 2.79892 0.00014 0.00000 0.00075 0.00057 2.79948 R13 2.59357 -0.00090 0.00000 0.00120 0.00087 2.59444 R14 2.01045 -0.00050 0.00000 -0.00110 -0.00110 2.00935 R15 2.63787 0.00049 0.00000 0.00037 0.00017 2.63804 R16 2.25122 0.00077 0.00000 0.00008 0.00008 2.25130 R17 2.63750 -0.00055 0.00000 -0.00100 -0.00097 2.63653 R18 2.79664 0.00061 0.00000 0.00298 0.00283 2.79947 R19 2.25058 0.00046 0.00000 0.00031 0.00031 2.25089 R20 4.57033 0.00085 0.00000 0.01369 0.01407 4.58440 R21 2.01063 -0.00056 0.00000 -0.00109 -0.00109 2.00953 R22 2.94833 -0.00095 0.00000 -0.00303 -0.00281 2.94552 R23 2.04091 -0.00074 0.00000 -0.00243 -0.00191 2.03900 R24 2.04964 0.00009 0.00000 0.00005 0.00005 2.04969 R25 2.03615 0.00141 0.00000 0.00347 0.00347 2.03962 R26 2.05108 -0.00031 0.00000 -0.00105 -0.00105 2.05004 A1 1.62128 0.00080 0.00000 0.01572 0.01591 1.63719 A2 2.08797 0.00114 0.00000 0.00282 0.00300 2.09097 A3 2.10448 -0.00099 0.00000 -0.00943 -0.00959 2.09489 A4 1.73962 -0.00086 0.00000 -0.01181 -0.01260 1.72703 A5 1.69954 0.00016 0.00000 0.01081 0.01123 1.71077 A6 2.02249 -0.00021 0.00000 0.00059 0.00054 2.02303 A7 2.08009 -0.00024 0.00000 -0.00398 -0.00411 2.07598 A8 2.09037 0.00051 0.00000 0.00459 0.00466 2.09503 A9 2.08399 -0.00029 0.00000 0.00015 0.00015 2.08415 A10 2.07777 -0.00041 0.00000 -0.00061 -0.00075 2.07702 A11 2.08686 -0.00101 0.00000 -0.00459 -0.00458 2.08228 A12 2.09028 0.00150 0.00000 0.00698 0.00704 2.09732 A13 1.65688 -0.00010 0.00000 -0.00689 -0.00687 1.65001 A14 2.08039 0.00017 0.00000 0.00570 0.00576 2.08615 A15 2.09262 0.00023 0.00000 0.00209 0.00208 2.09470 A16 1.70319 0.00002 0.00000 0.01061 0.00991 1.71311 A17 1.71816 -0.00024 0.00000 -0.00212 -0.00166 1.71650 A18 2.03417 -0.00027 0.00000 -0.00826 -0.00821 2.02595 A19 1.71764 -0.00011 0.00000 -0.01463 -0.01465 1.70299 A20 1.87521 -0.00032 0.00000 0.00093 -0.00033 1.87488 A21 1.55204 0.00002 0.00000 0.01131 0.01223 1.56427 A22 1.87806 0.00086 0.00000 0.00562 0.00592 1.88398 A23 2.09322 -0.00060 0.00000 -0.00428 -0.00437 2.08886 A24 2.21126 -0.00013 0.00000 -0.00156 -0.00165 2.20961 A25 1.86770 -0.00101 0.00000 -0.00466 -0.00495 1.86275 A26 2.28894 -0.00012 0.00000 -0.00048 -0.00034 2.28860 A27 2.12631 0.00113 0.00000 0.00526 0.00539 2.13170 A28 1.92042 0.00070 0.00000 0.00285 0.00300 1.92342 A29 1.85965 -0.00028 0.00000 0.00153 0.00144 1.86109 A30 2.13167 0.00076 0.00000 0.00216 0.00242 2.13409 A31 1.31625 0.00064 0.00000 0.08351 0.08359 1.39984 A32 2.29134 -0.00047 0.00000 -0.00321 -0.00350 2.28784 A33 1.67510 -0.00053 0.00000 -0.00949 -0.01101 1.66409 A34 1.65077 0.00052 0.00000 -0.04329 -0.04269 1.60807 A35 1.86762 0.00015 0.00000 0.00556 0.00467 1.87229 A36 1.62578 0.00069 0.00000 0.04040 0.04018 1.66597 A37 1.62022 -0.00067 0.00000 -0.02537 -0.02480 1.59542 A38 1.89138 -0.00023 0.00000 -0.00483 -0.00499 1.88639 A39 2.20439 0.00035 0.00000 0.00327 0.00321 2.20760 A40 2.09462 -0.00015 0.00000 -0.00532 -0.00499 2.08962 A41 1.96894 0.00030 0.00000 -0.00239 -0.00257 1.96637 A42 1.94421 0.00066 0.00000 0.00346 0.00318 1.94739 A43 1.84624 -0.00037 0.00000 0.00335 0.00328 1.84952 A44 1.95583 -0.00094 0.00000 -0.01012 -0.01000 1.94582 A45 1.88782 0.00022 0.00000 0.00611 0.00634 1.89416 A46 1.85258 0.00014 0.00000 0.00081 0.00100 1.85357 A47 1.96391 -0.00069 0.00000 -0.00028 -0.00062 1.96329 A48 1.93329 0.00089 0.00000 0.00951 0.00948 1.94276 A49 1.85394 0.00016 0.00000 -0.00462 -0.00437 1.84957 A50 1.95758 -0.00018 0.00000 -0.00659 -0.00654 1.95104 A51 1.89725 -0.00039 0.00000 -0.00290 -0.00276 1.89448 A52 1.85091 0.00025 0.00000 0.00501 0.00495 1.85585 A53 1.86137 0.00055 0.00000 0.00356 0.00208 1.86345 D1 -1.20208 0.00055 0.00000 0.01801 0.01866 -1.18342 D2 1.68283 0.00045 0.00000 0.02135 0.02179 1.70462 D3 0.59288 0.00023 0.00000 0.01412 0.01405 0.60693 D4 -2.80539 0.00013 0.00000 0.01746 0.01718 -2.78821 D5 -2.95302 0.00003 0.00000 -0.00275 -0.00249 -2.95551 D6 -0.06811 -0.00007 0.00000 0.00058 0.00064 -0.06747 D7 1.12624 0.00064 0.00000 -0.06302 -0.06323 1.06301 D8 3.05126 0.00066 0.00000 -0.05318 -0.05325 2.99801 D9 -1.13258 0.00050 0.00000 -0.05727 -0.05749 -1.19007 D10 -0.98069 -0.00057 0.00000 -0.06761 -0.06781 -1.04850 D11 0.94434 -0.00056 0.00000 -0.05777 -0.05784 0.88650 D12 3.04368 -0.00071 0.00000 -0.06186 -0.06208 2.98161 D13 -3.03913 -0.00020 0.00000 -0.06825 -0.06825 -3.10737 D14 -1.11410 -0.00018 0.00000 -0.05841 -0.05827 -1.17237 D15 0.98524 -0.00033 0.00000 -0.06250 -0.06251 0.92273 D16 -0.51628 -0.00052 0.00000 -0.03296 -0.03289 -0.54918 D17 -2.73360 -0.00003 0.00000 -0.02019 -0.01992 -2.75352 D18 1.54416 -0.00032 0.00000 -0.02475 -0.02454 1.51962 D19 1.21099 0.00020 0.00000 -0.02079 -0.02096 1.19003 D20 -1.00632 0.00069 0.00000 -0.00801 -0.00799 -1.01431 D21 -3.01175 0.00040 0.00000 -0.01257 -0.01261 -3.02436 D22 3.01125 -0.00014 0.00000 -0.01456 -0.01470 2.99655 D23 0.79394 0.00035 0.00000 -0.00178 -0.00172 0.79222 D24 -1.21149 0.00007 0.00000 -0.00634 -0.00634 -1.21784 D25 -0.00820 -0.00041 0.00000 -0.00210 -0.00207 -0.01026 D26 2.87968 0.00019 0.00000 0.00679 0.00660 2.88628 D27 -2.89405 -0.00043 0.00000 -0.00609 -0.00586 -2.89991 D28 -0.00618 0.00017 0.00000 0.00280 0.00281 -0.00337 D29 1.15216 0.00055 0.00000 0.02003 0.01934 1.17150 D30 -0.62000 0.00056 0.00000 0.01059 0.01070 -0.60931 D31 2.94438 0.00026 0.00000 0.01380 0.01366 2.95803 D32 -1.73521 0.00033 0.00000 0.01283 0.01233 -1.72288 D33 2.77581 0.00033 0.00000 0.00340 0.00369 2.77950 D34 0.05701 0.00004 0.00000 0.00661 0.00664 0.06365 D35 -2.83700 -0.00068 0.00000 -0.06702 -0.06692 -2.90392 D36 -0.89048 0.00013 0.00000 -0.06645 -0.06636 -0.95684 D37 1.34980 -0.00007 0.00000 -0.06355 -0.06343 1.28637 D38 -0.73630 -0.00052 0.00000 -0.06070 -0.06070 -0.79700 D39 1.21022 0.00028 0.00000 -0.06013 -0.06013 1.15009 D40 -2.83269 0.00009 0.00000 -0.05724 -0.05720 -2.88989 D41 1.33016 -0.00085 0.00000 -0.06721 -0.06722 1.26295 D42 -3.00650 -0.00005 0.00000 -0.06664 -0.06665 -3.07315 D43 -0.76622 -0.00024 0.00000 -0.06374 -0.06372 -0.82995 D44 0.62409 -0.00076 0.00000 -0.02926 -0.02926 0.59483 D45 2.83093 -0.00083 0.00000 -0.03070 -0.03092 2.80001 D46 -1.44990 0.00000 0.00000 -0.02264 -0.02280 -1.47271 D47 -1.12137 -0.00069 0.00000 -0.02880 -0.02850 -1.14987 D48 1.08547 -0.00076 0.00000 -0.03024 -0.03015 1.05532 D49 3.08783 0.00007 0.00000 -0.02218 -0.02204 3.06579 D50 -2.92643 -0.00036 0.00000 -0.03004 -0.02982 -2.95626 D51 -0.71959 -0.00043 0.00000 -0.03149 -0.03148 -0.75107 D52 1.28276 0.00040 0.00000 -0.02343 -0.02336 1.25940 D53 1.90302 0.00005 0.00000 -0.01456 -0.01611 1.88692 D54 -1.21469 -0.00028 0.00000 -0.02064 -0.02159 -1.23628 D55 -0.04121 0.00019 0.00000 -0.01133 -0.01154 -0.05274 D56 3.12427 -0.00013 0.00000 -0.01741 -0.01702 3.10725 D57 -2.74604 -0.00010 0.00000 -0.01072 -0.01117 -2.75721 D58 0.41944 -0.00042 0.00000 -0.01679 -0.01666 0.40278 D59 -0.13170 0.00066 0.00000 0.07345 0.07359 -0.05811 D60 -1.86533 -0.00008 0.00000 0.02801 0.02871 -1.83662 D61 1.73207 0.00007 0.00000 0.04565 0.04577 1.77784 D62 1.70273 0.00076 0.00000 0.05966 0.05937 1.76209 D63 -0.03090 0.00002 0.00000 0.01422 0.01449 -0.01641 D64 -2.71668 0.00017 0.00000 0.03186 0.03154 -2.68514 D65 -1.91369 0.00095 0.00000 0.05831 0.05830 -1.85539 D66 2.63587 0.00021 0.00000 0.01287 0.01343 2.64929 D67 -0.04992 0.00036 0.00000 0.03051 0.03048 -0.01943 D68 0.10164 -0.00028 0.00000 0.00384 0.00385 0.10549 D69 -3.06112 -0.00001 0.00000 0.00914 0.00866 -3.05247 D70 -0.11953 0.00026 0.00000 0.00426 0.00438 -0.11516 D71 3.05316 -0.00024 0.00000 -0.00984 -0.00948 3.04368 D72 -1.72524 0.00058 0.00000 -0.00926 -0.00781 -1.73306 D73 -1.81174 -0.00057 0.00000 -0.03211 -0.03141 -1.84315 D74 0.09211 -0.00020 0.00000 -0.01204 -0.01227 0.07985 D75 2.81160 -0.00019 0.00000 -0.02575 -0.02544 2.78616 D76 1.29481 0.00003 0.00000 -0.01608 -0.01571 1.27911 D77 -3.08452 0.00040 0.00000 0.00399 0.00344 -3.08108 D78 -0.36504 0.00041 0.00000 -0.00971 -0.00974 -0.37477 D79 1.42773 0.00031 0.00000 0.07252 0.07196 1.49969 D80 -2.13597 0.00033 0.00000 0.05882 0.05878 -2.07718 D81 1.92995 0.00000 0.00000 -0.08507 -0.08431 1.84564 D82 0.08710 0.00013 0.00000 -0.09195 -0.09145 -0.00435 D83 -2.22319 0.00061 0.00000 -0.07742 -0.07808 -2.30127 D84 -0.06678 0.00002 0.00000 0.03562 0.03542 -0.03136 D85 -2.26051 -0.00049 0.00000 0.02834 0.02843 -2.23208 D86 1.98169 -0.00045 0.00000 0.02788 0.02790 2.00959 D87 2.14436 0.00038 0.00000 0.03000 0.02946 2.17382 D88 -0.04937 -0.00012 0.00000 0.02273 0.02247 -0.02690 D89 -2.09035 -0.00008 0.00000 0.02226 0.02194 -2.06841 D90 -2.10269 0.00015 0.00000 0.02900 0.02885 -2.07384 D91 1.98677 -0.00035 0.00000 0.02172 0.02185 2.00862 D92 -0.05422 -0.00031 0.00000 0.02126 0.02132 -0.03289 D93 0.66122 -0.00002 0.00000 0.05704 0.05750 0.71872 D94 -1.56321 -0.00021 0.00000 0.06558 0.06638 -1.49683 D95 2.66273 -0.00004 0.00000 0.06319 0.06355 2.72628 Item Value Threshold Converged? Maximum Force 0.004923 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.176903 0.001800 NO RMS Displacement 0.044613 0.001200 NO Predicted change in Energy=-4.727317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428069 0.753844 -0.574101 2 6 0 0.032121 0.122050 0.575267 3 6 0 -0.069778 -1.271861 0.580222 4 6 0 0.217571 -1.963316 -0.567802 5 6 0 2.426675 -1.440512 -0.544222 6 6 0 2.741517 -1.860469 -1.929545 7 8 0 2.950882 -0.692899 -2.665573 8 6 0 2.926995 0.418756 -1.822829 9 6 0 2.524711 -0.072408 -0.484353 10 6 0 0.011574 0.195667 -1.924695 11 6 0 -0.132999 -1.356282 -1.914489 12 1 0 0.677616 1.798178 -0.554672 13 1 0 0.030440 0.653944 1.507389 14 1 0 -0.145078 -1.789725 1.517163 15 1 0 0.310188 -3.032914 -0.541821 16 1 0 2.572324 -2.122296 0.258628 17 8 0 2.808791 -2.942127 -2.424290 18 8 0 3.179663 1.516321 -2.210480 19 1 0 2.744900 0.508605 0.378642 20 1 0 0.672147 0.525908 -2.711340 21 1 0 -0.958119 0.630727 -2.141223 22 1 0 0.431462 -1.816436 -2.711091 23 1 0 -1.173177 -1.607109 -2.093318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370031 0.000000 3 C 2.384071 1.397639 0.000000 4 C 2.725309 2.385320 1.370635 0.000000 5 C 2.968252 3.070627 2.743191 2.270247 0.000000 6 C 3.744851 4.188711 3.814285 2.869708 1.481422 7 O 3.582166 4.436931 4.471552 3.672273 2.309513 8 C 2.813581 3.770835 4.196843 3.819730 2.311284 9 C 2.255362 2.715440 3.050145 2.984190 1.372919 10 C 1.519584 2.501130 2.904284 2.558280 3.227305 11 C 2.562045 2.900279 2.496940 1.518208 2.904593 12 H 1.073911 2.121988 3.357339 3.789545 3.680820 13 H 2.121483 1.073203 2.139721 3.345368 3.786528 14 H 3.342398 2.138563 1.073178 2.123377 3.314389 15 H 3.788730 3.358423 2.122419 1.073915 2.648635 16 H 3.682859 3.404406 2.794166 2.500624 1.063302 17 O 4.769826 5.108465 4.483641 3.334522 2.436291 18 O 3.290954 4.428477 5.110856 4.855950 3.476532 19 H 2.517056 2.747228 3.336631 3.659719 2.179909 20 H 2.163174 3.372614 3.823193 3.316267 3.411976 21 H 2.095841 2.935753 3.437333 3.253761 4.277532 22 H 3.342616 3.836321 3.373507 2.158937 2.969431 23 H 3.232044 3.400600 2.911649 2.094818 3.922549 6 7 8 9 10 6 C 0.000000 7 O 1.395991 0.000000 8 C 2.289248 1.395194 0.000000 9 C 2.309274 2.307456 1.481416 0.000000 10 C 3.417646 3.158794 2.925718 2.909004 0.000000 11 C 2.918437 3.242612 3.538747 3.279794 1.558702 12 H 4.419917 3.978581 2.927581 2.629790 2.211022 13 H 5.048240 5.268452 4.419921 3.273532 3.462596 14 H 4.496358 5.318203 5.046837 3.752735 3.976519 15 H 3.035090 4.118162 4.516933 3.697569 3.524945 16 H 2.210267 3.276803 3.303816 2.180901 4.086232 17 O 1.191336 2.266590 3.416322 3.475535 4.233174 18 O 3.416666 2.267180 1.191119 2.435680 3.444211 19 H 3.307605 3.279221 2.210816 1.063400 3.588086 20 H 3.253966 2.584613 2.425959 2.957947 1.078993 21 H 4.465218 4.160195 3.903898 3.920424 1.084651 22 H 2.439080 2.758965 3.465946 3.518763 2.200746 23 H 3.926302 4.262760 4.581343 4.314911 2.163809 11 12 13 14 15 11 C 0.000000 12 H 3.529422 0.000000 13 H 3.972024 2.445446 0.000000 14 H 3.458938 4.224024 2.449984 0.000000 15 H 2.211725 4.845061 4.227344 2.447897 0.000000 16 H 3.553589 4.429615 3.965865 3.013103 2.566555 17 O 3.380670 5.523393 6.009081 5.058500 3.129688 18 O 4.394678 3.013533 4.948117 5.989923 5.631505 19 H 4.125356 2.609164 2.943381 3.864004 4.395160 20 H 2.196787 2.503980 4.269175 4.889811 4.183664 21 H 2.163432 2.560414 3.780232 4.461324 4.193918 22 H 1.079321 4.216180 4.905015 4.267464 2.490032 23 H 1.084834 4.169994 4.418840 3.758445 2.576904 16 17 18 19 20 16 H 0.000000 17 O 2.815331 0.000000 18 O 4.439020 4.478953 0.000000 19 H 2.639285 4.446129 2.812129 0.000000 20 H 4.409577 4.083492 2.742155 3.720833 0.000000 21 H 5.079611 5.199521 4.232058 4.480735 1.730257 22 H 3.673700 2.645964 4.348620 4.506026 2.354678 23 H 4.452623 4.212824 5.358802 5.092952 2.887375 21 22 23 21 H 0.000000 22 H 2.871288 0.000000 23 H 2.248656 1.732146 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300358 1.389409 0.178501 2 6 0 2.260126 0.818582 -0.615216 3 6 0 2.332650 -0.575015 -0.692822 4 6 0 1.449742 -1.328098 0.036548 5 6 0 -0.370138 -0.672269 -1.151705 6 6 0 -1.404524 -1.170342 -0.215448 7 8 0 -1.974131 -0.047840 0.388147 8 6 0 -1.475169 1.117716 -0.194159 9 6 0 -0.403797 0.700034 -1.128127 10 6 0 0.892405 0.711963 1.476105 11 6 0 1.001652 -0.841185 1.402961 12 1 0 1.114694 2.445639 0.122011 13 1 0 2.783893 1.414655 -1.337801 14 1 0 2.909040 -1.028197 -1.476475 15 1 0 1.375527 -2.385537 -0.135518 16 1 0 -0.053726 -1.284868 -1.961160 17 8 0 -1.746392 -2.278537 0.057154 18 8 0 -1.888481 2.198039 0.090163 19 1 0 -0.102471 1.353492 -1.911080 20 1 0 -0.089815 1.024493 1.795157 21 1 0 1.584138 1.070976 2.230480 22 1 0 0.085382 -1.322103 1.709717 23 1 0 1.765548 -1.166614 2.101118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027075 0.8988756 0.6853140 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9449633398 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999569 0.018465 -0.000444 0.022803 Ang= 3.36 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603538899 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056414 0.000424824 0.000011008 2 6 0.000104697 -0.000219038 -0.000281575 3 6 0.000294328 -0.000863176 -0.000797009 4 6 -0.000199128 0.000448765 0.000809153 5 6 0.000278063 -0.000007465 0.000664271 6 6 -0.000046404 -0.000056030 -0.000111227 7 8 -0.000318426 0.000121246 -0.000018615 8 6 0.000231004 0.000057925 -0.000211090 9 6 0.000218589 -0.000368888 -0.000374004 10 6 0.000087885 0.000180603 -0.000190731 11 6 -0.000108388 0.000036039 0.000338111 12 1 0.000023071 0.000112418 -0.000049124 13 1 -0.000132931 -0.000011692 -0.000053674 14 1 0.000021566 -0.000140828 -0.000115589 15 1 -0.000034825 0.000006225 -0.000010429 16 1 -0.000328237 -0.000011700 0.000112467 17 8 0.000022648 0.000170657 0.000120008 18 8 -0.000045766 -0.000004812 0.000021966 19 1 -0.000078000 0.000139191 -0.000163481 20 1 0.000013817 0.000030364 0.000239186 21 1 -0.000058950 -0.000033257 0.000049006 22 1 0.000019172 -0.000000258 0.000163704 23 1 -0.000020201 -0.000011111 -0.000152330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863176 RMS 0.000251759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001256700 RMS 0.000131100 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 24 25 26 27 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02951 0.00075 0.00348 0.01236 0.01709 Eigenvalues --- 0.01900 0.02032 0.02255 0.02477 0.02842 Eigenvalues --- 0.03021 0.03103 0.03388 0.03721 0.04113 Eigenvalues --- 0.04409 0.04532 0.05016 0.05188 0.05661 Eigenvalues --- 0.06117 0.06539 0.07115 0.07344 0.07503 Eigenvalues --- 0.07992 0.08826 0.09157 0.09587 0.10088 Eigenvalues --- 0.10825 0.11849 0.12253 0.13949 0.15356 Eigenvalues --- 0.15731 0.17740 0.19039 0.22175 0.23299 Eigenvalues --- 0.24482 0.26094 0.27383 0.29580 0.30559 Eigenvalues --- 0.34084 0.35415 0.35638 0.35731 0.36421 Eigenvalues --- 0.36430 0.36872 0.36968 0.36973 0.37035 Eigenvalues --- 0.38321 0.40172 0.41906 0.43633 0.44244 Eigenvalues --- 0.45979 1.11245 1.114641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.57851 0.37602 0.21742 -0.18866 -0.16386 D80 D75 D78 D3 D61 1 0.15612 0.14249 0.14042 -0.14034 -0.13295 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07172 -0.08101 0.00017 -0.02951 2 R2 -0.28076 0.57851 -0.00035 0.00075 3 R3 0.01763 -0.01978 -0.00007 0.00348 4 R4 0.00271 0.00027 -0.00014 0.01236 5 R5 -0.04620 0.08058 -0.00002 0.01709 6 R6 -0.00082 0.00099 -0.00001 0.01900 7 R7 0.07055 -0.07691 -0.00008 0.02032 8 R8 -0.00080 0.00075 0.00012 0.02255 9 R9 -0.32358 0.37602 0.00000 0.02477 10 R10 0.01827 -0.00577 -0.00005 0.02842 11 R11 0.00269 -0.00077 -0.00007 0.03021 12 R12 0.00489 0.00786 -0.00009 0.03103 13 R13 0.07617 -0.06840 0.00003 0.03388 14 R14 0.00760 -0.00313 -0.00016 0.03721 15 R15 -0.01185 -0.01327 -0.00017 0.04113 16 R16 -0.00016 0.00222 -0.00011 0.04409 17 R17 -0.00099 0.01505 -0.00002 0.04532 18 R18 0.00890 -0.02346 -0.00005 0.05016 19 R19 -0.00005 0.00222 -0.00009 0.05188 20 R20 0.23724 0.21742 0.00000 0.05661 21 R21 0.00757 -0.00668 -0.00006 0.06117 22 R22 0.00923 0.01497 0.00003 0.06539 23 R23 0.01113 0.00602 0.00009 0.07115 24 R24 -0.00127 0.00149 0.00006 0.07344 25 R25 0.00119 -0.00010 0.00011 0.07503 26 R26 -0.00201 0.00004 0.00016 0.07992 27 A1 0.05766 -0.07605 -0.00016 0.08826 28 A2 -0.04314 0.03309 -0.00016 0.09157 29 A3 -0.01290 0.01457 0.00003 0.09587 30 A4 0.07445 -0.04350 -0.00008 0.10088 31 A5 0.02778 -0.04301 -0.00014 0.10825 32 A6 -0.00928 0.01884 -0.00040 0.11849 33 A7 -0.01642 0.01861 0.00023 0.12253 34 A8 0.00422 -0.00501 0.00028 0.13949 35 A9 0.02304 -0.01831 0.00008 0.15356 36 A10 -0.01826 0.01877 -0.00017 0.15731 37 A11 0.02358 -0.01642 -0.00019 0.17740 38 A12 0.00355 -0.00831 0.00036 0.19039 39 A13 0.06081 -0.02624 0.00007 0.22175 40 A14 -0.03774 0.01928 0.00021 0.23299 41 A15 -0.01634 0.00615 -0.00012 0.24482 42 A16 0.04519 -0.03082 0.00000 0.26094 43 A17 0.03980 -0.05903 -0.00013 0.27383 44 A18 -0.00642 0.02229 0.00019 0.29580 45 A19 0.02996 -0.05784 -0.00002 0.30559 46 A20 0.02480 0.00826 0.00002 0.34084 47 A21 0.10678 -0.04011 0.00004 0.35415 48 A22 -0.00523 0.01489 -0.00009 0.35638 49 A23 -0.02206 -0.00055 0.00004 0.35731 50 A24 -0.05268 0.02667 -0.00008 0.36421 51 A25 0.00268 -0.01601 0.00006 0.36430 52 A26 -0.00402 -0.01018 0.00006 0.36872 53 A27 0.00128 0.02592 -0.00004 0.36968 54 A28 0.01683 0.00194 -0.00003 0.36973 55 A29 0.00658 -0.00856 -0.00002 0.37035 56 A30 -0.01011 -0.00333 -0.00113 0.38321 57 A31 0.07729 -0.00214 -0.00025 0.40172 58 A32 0.00341 0.01186 -0.00006 0.41906 59 A33 -0.04734 0.05657 -0.00057 0.43633 60 A34 -0.02454 -0.05110 -0.00008 0.44244 61 A35 -0.01209 -0.04060 0.00045 0.45979 62 A36 0.06294 -0.07088 0.00012 1.11245 63 A37 0.11961 -0.07055 -0.00016 1.11464 64 A38 -0.01940 0.01442 0.000001000.00000 65 A39 -0.04824 0.03234 0.000001000.00000 66 A40 -0.01439 0.04022 0.000001000.00000 67 A41 -0.02080 0.01570 0.000001000.00000 68 A42 -0.02973 -0.00725 0.000001000.00000 69 A43 0.02076 -0.00056 0.000001000.00000 70 A44 0.04450 0.03353 0.000001000.00000 71 A45 -0.00566 -0.02507 0.000001000.00000 72 A46 -0.00918 -0.02160 0.000001000.00000 73 A47 -0.00802 0.01572 0.000001000.00000 74 A48 -0.00736 0.01100 0.000001000.00000 75 A49 0.00895 -0.01797 0.000001000.00000 76 A50 0.00558 0.00550 0.000001000.00000 77 A51 -0.00096 -0.01162 0.000001000.00000 78 A52 0.00281 -0.00609 0.000001000.00000 79 A53 -0.08699 0.01158 0.000001000.00000 80 D1 0.02368 -0.05022 0.000001000.00000 81 D2 0.07511 -0.07374 0.000001000.00000 82 D3 0.13696 -0.14034 0.000001000.00000 83 D4 0.18838 -0.16386 0.000001000.00000 84 D5 -0.04122 0.04329 0.000001000.00000 85 D6 0.01020 0.01976 0.000001000.00000 86 D7 -0.02387 0.02888 0.000001000.00000 87 D8 -0.02406 0.00918 0.000001000.00000 88 D9 -0.01840 0.03501 0.000001000.00000 89 D10 -0.00528 0.01939 0.000001000.00000 90 D11 -0.00547 -0.00031 0.000001000.00000 91 D12 0.00019 0.02552 0.000001000.00000 92 D13 -0.02075 0.02124 0.000001000.00000 93 D14 -0.02094 0.00154 0.000001000.00000 94 D15 -0.01528 0.02738 0.000001000.00000 95 D16 -0.17519 0.11357 0.000001000.00000 96 D17 -0.19443 0.06180 0.000001000.00000 97 D18 -0.18047 0.09139 0.000001000.00000 98 D19 -0.07295 0.00585 0.000001000.00000 99 D20 -0.09219 -0.04592 0.000001000.00000 100 D21 -0.07823 -0.01633 0.000001000.00000 101 D22 -0.00368 -0.06158 0.000001000.00000 102 D23 -0.02292 -0.11335 0.000001000.00000 103 D24 -0.00896 -0.08375 0.000001000.00000 104 D25 0.02498 0.03886 0.000001000.00000 105 D26 0.06563 0.01068 0.000001000.00000 106 D27 -0.02338 0.06031 0.000001000.00000 107 D28 0.01727 0.03214 0.000001000.00000 108 D29 -0.05375 0.03902 0.000001000.00000 109 D30 -0.13511 0.08672 0.000001000.00000 110 D31 0.02658 -0.04495 0.000001000.00000 111 D32 -0.09759 0.06856 0.000001000.00000 112 D33 -0.17895 0.11626 0.000001000.00000 113 D34 -0.01726 -0.01541 0.000001000.00000 114 D35 -0.02064 0.02434 0.000001000.00000 115 D36 -0.00799 0.02009 0.000001000.00000 116 D37 -0.01638 0.03489 0.000001000.00000 117 D38 -0.03832 0.03304 0.000001000.00000 118 D39 -0.02567 0.02879 0.000001000.00000 119 D40 -0.03406 0.04359 0.000001000.00000 120 D41 -0.02447 0.03453 0.000001000.00000 121 D42 -0.01182 0.03028 0.000001000.00000 122 D43 -0.02021 0.04508 0.000001000.00000 123 D44 0.08095 -0.10134 0.000001000.00000 124 D45 0.07621 -0.07276 0.000001000.00000 125 D46 0.08093 -0.08463 0.000001000.00000 126 D47 -0.00838 -0.05673 0.000001000.00000 127 D48 -0.01312 -0.02815 0.000001000.00000 128 D49 -0.00841 -0.04002 0.000001000.00000 129 D50 -0.07653 0.02149 0.000001000.00000 130 D51 -0.08128 0.05007 0.000001000.00000 131 D52 -0.07656 0.03820 0.000001000.00000 132 D53 0.04420 0.00795 0.000001000.00000 133 D54 0.04772 0.02534 0.000001000.00000 134 D55 0.00676 0.01806 0.000001000.00000 135 D56 0.01027 0.03545 0.000001000.00000 136 D57 0.18208 -0.07240 0.000001000.00000 137 D58 0.18559 -0.05501 0.000001000.00000 138 D59 0.01703 -0.02013 0.000001000.00000 139 D60 -0.04119 0.06995 0.000001000.00000 140 D61 0.14290 -0.13295 0.000001000.00000 141 D62 0.05894 -0.07584 0.000001000.00000 142 D63 0.00072 0.01423 0.000001000.00000 143 D64 0.18481 -0.18866 0.000001000.00000 144 D65 -0.12075 0.01356 0.000001000.00000 145 D66 -0.17896 0.10364 0.000001000.00000 146 D67 0.00513 -0.09925 0.000001000.00000 147 D68 -0.01064 -0.04680 0.000001000.00000 148 D69 -0.01383 -0.06268 0.000001000.00000 149 D70 0.01038 0.05481 0.000001000.00000 150 D71 0.01648 0.05645 0.000001000.00000 151 D72 0.03892 -0.00564 0.000001000.00000 152 D73 -0.01489 0.02522 0.000001000.00000 153 D74 -0.00808 -0.04238 0.000001000.00000 154 D75 -0.18819 0.14249 0.000001000.00000 155 D76 -0.02191 0.02315 0.000001000.00000 156 D77 -0.01511 -0.04445 0.000001000.00000 157 D78 -0.19522 0.14042 0.000001000.00000 158 D79 0.05937 -0.02875 0.000001000.00000 159 D80 -0.12074 0.15612 0.000001000.00000 160 D81 -0.11172 -0.04849 0.000001000.00000 161 D82 -0.12934 -0.03105 0.000001000.00000 162 D83 -0.12262 -0.04250 0.000001000.00000 163 D84 0.06494 0.00100 0.000001000.00000 164 D85 0.07673 -0.03072 0.000001000.00000 165 D86 0.07064 -0.01927 0.000001000.00000 166 D87 0.04437 0.03085 0.000001000.00000 167 D88 0.05616 -0.00088 0.000001000.00000 168 D89 0.05007 0.01057 0.000001000.00000 169 D90 0.05521 0.00848 0.000001000.00000 170 D91 0.06700 -0.02324 0.000001000.00000 171 D92 0.06091 -0.01179 0.000001000.00000 172 D93 0.04901 0.10704 0.000001000.00000 173 D94 0.06505 0.06530 0.000001000.00000 174 D95 0.05339 0.09035 0.000001000.00000 RFO step: Lambda0=9.844352667D-07 Lambda=-1.51807880D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04176895 RMS(Int)= 0.00084094 Iteration 2 RMS(Cart)= 0.00104043 RMS(Int)= 0.00036529 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00036529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58898 0.00008 0.00000 0.00147 0.00156 2.59054 R2 4.26202 0.00003 0.00000 0.01910 0.01845 4.28046 R3 2.87160 -0.00023 0.00000 -0.00300 -0.00303 2.86856 R4 2.02940 0.00011 0.00000 0.00068 0.00068 2.03007 R5 2.64116 0.00033 0.00000 0.00058 0.00075 2.64190 R6 2.02806 -0.00005 0.00000 -0.00042 -0.00042 2.02764 R7 2.59012 -0.00126 0.00000 -0.00631 -0.00624 2.58389 R8 2.02801 -0.00003 0.00000 -0.00018 -0.00018 2.02784 R9 4.29014 -0.00003 0.00000 -0.03383 -0.03380 4.25634 R10 2.86900 -0.00009 0.00000 0.00153 0.00178 2.87077 R11 2.02940 -0.00001 0.00000 0.00006 0.00006 2.02947 R12 2.79948 0.00002 0.00000 0.00116 0.00100 2.80048 R13 2.59444 -0.00007 0.00000 0.00033 0.00001 2.59445 R14 2.00935 0.00005 0.00000 0.00038 0.00038 2.00973 R15 2.63804 0.00009 0.00000 -0.00191 -0.00193 2.63611 R16 2.25130 -0.00020 0.00000 -0.00071 -0.00071 2.25059 R17 2.63653 -0.00011 0.00000 0.00170 0.00183 2.63837 R18 2.79947 0.00010 0.00000 -0.00117 -0.00139 2.79808 R19 2.25089 -0.00002 0.00000 -0.00005 -0.00005 2.25083 R20 4.58440 -0.00004 0.00000 -0.02841 -0.02804 4.55636 R21 2.00953 -0.00007 0.00000 -0.00053 -0.00053 2.00900 R22 2.94552 0.00010 0.00000 0.00059 0.00066 2.94618 R23 2.03900 -0.00015 0.00000 0.00005 0.00050 2.03951 R24 2.04969 0.00003 0.00000 0.00045 0.00045 2.05015 R25 2.03962 -0.00011 0.00000 -0.00137 -0.00137 2.03825 R26 2.05004 0.00005 0.00000 0.00006 0.00006 2.05010 A1 1.63719 -0.00010 0.00000 0.00800 0.00812 1.64530 A2 2.09097 -0.00023 0.00000 -0.00467 -0.00449 2.08649 A3 2.09489 0.00024 0.00000 0.00246 0.00235 2.09725 A4 1.72703 0.00006 0.00000 -0.01077 -0.01155 1.71548 A5 1.71077 0.00003 0.00000 0.00580 0.00612 1.71690 A6 2.02303 -0.00001 0.00000 0.00089 0.00092 2.02395 A7 2.07598 0.00009 0.00000 0.00339 0.00327 2.07925 A8 2.09503 -0.00003 0.00000 0.00022 0.00027 2.09530 A9 2.08415 -0.00006 0.00000 -0.00194 -0.00196 2.08219 A10 2.07702 0.00007 0.00000 -0.00184 -0.00196 2.07506 A11 2.08228 0.00014 0.00000 0.00388 0.00388 2.08617 A12 2.09732 -0.00020 0.00000 -0.00274 -0.00267 2.09465 A13 1.65001 0.00001 0.00000 -0.00640 -0.00630 1.64370 A14 2.08615 0.00002 0.00000 -0.00140 -0.00126 2.08489 A15 2.09470 -0.00006 0.00000 0.00029 0.00025 2.09495 A16 1.71311 -0.00003 0.00000 0.01643 0.01567 1.72878 A17 1.71650 0.00004 0.00000 -0.00482 -0.00436 1.71214 A18 2.02595 0.00004 0.00000 -0.00091 -0.00095 2.02501 A19 1.70299 -0.00007 0.00000 -0.03344 -0.03345 1.66954 A20 1.87488 0.00011 0.00000 0.00498 0.00377 1.87865 A21 1.56427 -0.00011 0.00000 0.01906 0.01987 1.58414 A22 1.88398 -0.00018 0.00000 -0.00116 -0.00110 1.88288 A23 2.08886 0.00012 0.00000 0.00303 0.00321 2.09207 A24 2.20961 0.00011 0.00000 0.00056 0.00041 2.21001 A25 1.86275 0.00010 0.00000 -0.00001 -0.00038 1.86237 A26 2.28860 -0.00008 0.00000 -0.00174 -0.00156 2.28704 A27 2.13170 -0.00002 0.00000 0.00168 0.00185 2.13355 A28 1.92342 -0.00001 0.00000 -0.00085 -0.00070 1.92272 A29 1.86109 -0.00009 0.00000 -0.00049 -0.00080 1.86028 A30 2.13409 0.00007 0.00000 -0.00101 -0.00060 2.13350 A31 1.39984 -0.00008 0.00000 0.05729 0.05766 1.45750 A32 2.28784 0.00002 0.00000 0.00146 0.00135 2.28919 A33 1.66409 -0.00004 0.00000 0.00949 0.00818 1.67227 A34 1.60807 0.00001 0.00000 -0.05516 -0.05458 1.55349 A35 1.87229 -0.00006 0.00000 -0.00017 -0.00102 1.87127 A36 1.66597 -0.00008 0.00000 0.01727 0.01696 1.68293 A37 1.59542 0.00003 0.00000 -0.01922 -0.01865 1.57677 A38 1.88639 0.00018 0.00000 0.00066 0.00080 1.88719 A39 2.20760 -0.00006 0.00000 0.00231 0.00226 2.20986 A40 2.08962 -0.00008 0.00000 -0.00046 -0.00035 2.08927 A41 1.96637 -0.00009 0.00000 -0.00249 -0.00257 1.96380 A42 1.94739 -0.00006 0.00000 -0.00190 -0.00203 1.94536 A43 1.84952 0.00007 0.00000 0.00063 0.00059 1.85012 A44 1.94582 0.00010 0.00000 0.00374 0.00363 1.94945 A45 1.89416 -0.00002 0.00000 -0.00097 -0.00081 1.89334 A46 1.85357 0.00002 0.00000 0.00104 0.00128 1.85485 A47 1.96329 0.00014 0.00000 0.00342 0.00325 1.96654 A48 1.94276 -0.00010 0.00000 0.00035 0.00031 1.94307 A49 1.84957 0.00001 0.00000 0.00166 0.00181 1.85139 A50 1.95104 -0.00004 0.00000 -0.00308 -0.00313 1.94791 A51 1.89448 -0.00002 0.00000 -0.00053 -0.00038 1.89410 A52 1.85585 0.00001 0.00000 -0.00189 -0.00192 1.85393 A53 1.86345 0.00008 0.00000 -0.00350 -0.00508 1.85837 D1 -1.18342 0.00004 0.00000 0.01098 0.01177 -1.17165 D2 1.70462 0.00006 0.00000 0.01813 0.01865 1.72327 D3 0.60693 0.00000 0.00000 0.00229 0.00227 0.60920 D4 -2.78821 0.00003 0.00000 0.00944 0.00914 -2.77907 D5 -2.95551 0.00002 0.00000 -0.00109 -0.00079 -2.95630 D6 -0.06747 0.00004 0.00000 0.00606 0.00608 -0.06138 D7 1.06301 -0.00034 0.00000 -0.06969 -0.06962 0.99339 D8 2.99801 -0.00020 0.00000 -0.06265 -0.06268 2.93533 D9 -1.19007 -0.00027 0.00000 -0.06406 -0.06412 -1.25419 D10 -1.04850 -0.00009 0.00000 -0.06483 -0.06479 -1.11329 D11 0.88650 0.00005 0.00000 -0.05778 -0.05785 0.82865 D12 2.98161 -0.00002 0.00000 -0.05920 -0.05929 2.92231 D13 -3.10737 -0.00011 0.00000 -0.06460 -0.06446 3.11136 D14 -1.17237 0.00004 0.00000 -0.05756 -0.05751 -1.22989 D15 0.92273 -0.00004 0.00000 -0.05897 -0.05896 0.86378 D16 -0.54918 0.00012 0.00000 -0.01592 -0.01578 -0.56496 D17 -2.75352 0.00011 0.00000 -0.01743 -0.01697 -2.77049 D18 1.51962 0.00008 0.00000 -0.01807 -0.01782 1.50180 D19 1.19003 -0.00002 0.00000 -0.01422 -0.01432 1.17571 D20 -1.01431 -0.00003 0.00000 -0.01574 -0.01551 -1.02982 D21 -3.02436 -0.00006 0.00000 -0.01638 -0.01635 -3.04071 D22 2.99655 0.00004 0.00000 -0.01312 -0.01325 2.98330 D23 0.79222 0.00003 0.00000 -0.01463 -0.01445 0.77777 D24 -1.21784 0.00001 0.00000 -0.01527 -0.01529 -1.23312 D25 -0.01026 -0.00003 0.00000 0.00976 0.00972 -0.00054 D26 2.88628 -0.00003 0.00000 0.00620 0.00595 2.89223 D27 -2.89991 -0.00006 0.00000 0.00235 0.00257 -2.89734 D28 -0.00337 -0.00006 0.00000 -0.00121 -0.00119 -0.00456 D29 1.17150 -0.00001 0.00000 0.01001 0.00926 1.18076 D30 -0.60931 0.00003 0.00000 -0.00506 -0.00501 -0.61431 D31 2.95803 0.00004 0.00000 0.00052 0.00037 2.95840 D32 -1.72288 -0.00005 0.00000 0.01265 0.01211 -1.71077 D33 2.77950 -0.00002 0.00000 -0.00242 -0.00216 2.77733 D34 0.06365 -0.00001 0.00000 0.00315 0.00321 0.06687 D35 -2.90392 0.00001 0.00000 -0.05443 -0.05426 -2.95819 D36 -0.95684 -0.00018 0.00000 -0.06740 -0.06735 -1.02419 D37 1.28637 -0.00009 0.00000 -0.05804 -0.05783 1.22854 D38 -0.79700 0.00002 0.00000 -0.05431 -0.05415 -0.85115 D39 1.15009 -0.00017 0.00000 -0.06728 -0.06724 1.08285 D40 -2.88989 -0.00007 0.00000 -0.05793 -0.05772 -2.94761 D41 1.26295 0.00006 0.00000 -0.05244 -0.05239 1.21056 D42 -3.07315 -0.00013 0.00000 -0.06541 -0.06548 -3.13863 D43 -0.82995 -0.00004 0.00000 -0.05605 -0.05596 -0.88590 D44 0.59483 0.00006 0.00000 -0.00944 -0.00937 0.58546 D45 2.80001 0.00004 0.00000 -0.01058 -0.01075 2.78927 D46 -1.47271 0.00000 0.00000 -0.01171 -0.01184 -1.48455 D47 -1.14987 0.00006 0.00000 -0.01144 -0.01105 -1.16092 D48 1.05532 0.00004 0.00000 -0.01258 -0.01243 1.04289 D49 3.06579 0.00000 0.00000 -0.01371 -0.01353 3.05226 D50 -2.95626 0.00003 0.00000 -0.01451 -0.01425 -2.97050 D51 -0.75107 0.00000 0.00000 -0.01565 -0.01562 -0.76670 D52 1.25940 -0.00003 0.00000 -0.01678 -0.01672 1.24268 D53 1.88692 0.00001 0.00000 -0.03231 -0.03357 1.85335 D54 -1.23628 0.00005 0.00000 -0.02820 -0.02892 -1.26520 D55 -0.05274 -0.00003 0.00000 -0.02407 -0.02431 -0.07706 D56 3.10725 0.00001 0.00000 -0.01996 -0.01967 3.08758 D57 -2.75721 -0.00014 0.00000 -0.02902 -0.02942 -2.78663 D58 0.40278 -0.00010 0.00000 -0.02490 -0.02478 0.37800 D59 -0.05811 0.00005 0.00000 0.07243 0.07251 0.01440 D60 -1.83662 0.00009 0.00000 0.05288 0.05358 -1.78304 D61 1.77784 0.00001 0.00000 0.04755 0.04771 1.82555 D62 1.76209 -0.00006 0.00000 0.03633 0.03598 1.79807 D63 -0.01641 -0.00002 0.00000 0.01679 0.01705 0.00063 D64 -2.68514 -0.00010 0.00000 0.01145 0.01117 -2.67396 D65 -1.85539 0.00005 0.00000 0.04246 0.04239 -1.81300 D66 2.64929 0.00010 0.00000 0.02292 0.02346 2.67275 D67 -0.01943 0.00001 0.00000 0.01758 0.01758 -0.00185 D68 0.10549 0.00007 0.00000 0.02193 0.02205 0.12754 D69 -3.05247 0.00004 0.00000 0.01822 0.01787 -3.03460 D70 -0.11516 -0.00007 0.00000 -0.01190 -0.01187 -0.12702 D71 3.04368 0.00004 0.00000 -0.00949 -0.00917 3.03450 D72 -1.73306 -0.00002 0.00000 -0.03867 -0.03732 -1.77038 D73 -1.84315 0.00011 0.00000 -0.01031 -0.00960 -1.85275 D74 0.07985 0.00006 0.00000 -0.00374 -0.00395 0.07590 D75 2.78616 0.00014 0.00000 0.00203 0.00225 2.78841 D76 1.27911 0.00000 0.00000 -0.01306 -0.01266 1.26645 D77 -3.08108 -0.00006 0.00000 -0.00648 -0.00700 -3.08809 D78 -0.37477 0.00002 0.00000 -0.00072 -0.00081 -0.37558 D79 1.49969 -0.00004 0.00000 0.05883 0.05865 1.55834 D80 -2.07718 0.00004 0.00000 0.06460 0.06485 -2.01234 D81 1.84564 -0.00008 0.00000 -0.08928 -0.08842 1.75722 D82 -0.00435 0.00001 0.00000 -0.09007 -0.09011 -0.09446 D83 -2.30127 0.00000 0.00000 -0.08408 -0.08469 -2.38596 D84 -0.03136 0.00003 0.00000 0.01977 0.01965 -0.01170 D85 -2.23208 0.00009 0.00000 0.01905 0.01917 -2.21291 D86 2.00959 0.00012 0.00000 0.02348 0.02356 2.03315 D87 2.17382 -0.00004 0.00000 0.01826 0.01780 2.19163 D88 -0.02690 0.00002 0.00000 0.01754 0.01732 -0.00958 D89 -2.06841 0.00004 0.00000 0.02197 0.02171 -2.04670 D90 -2.07384 0.00002 0.00000 0.02107 0.02095 -2.05289 D91 2.00862 0.00008 0.00000 0.02036 0.02047 2.02909 D92 -0.03289 0.00010 0.00000 0.02478 0.02486 -0.00804 D93 0.71872 0.00001 0.00000 0.06118 0.06147 0.78020 D94 -1.49683 0.00010 0.00000 0.06305 0.06364 -1.43319 D95 2.72628 0.00007 0.00000 0.06157 0.06189 2.78817 Item Value Threshold Converged? Maximum Force 0.001257 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.173573 0.001800 NO RMS Displacement 0.041731 0.001200 NO Predicted change in Energy=-8.655119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419238 0.764569 -0.548159 2 6 0 0.027507 0.102227 0.586343 3 6 0 -0.064620 -1.292568 0.562625 4 6 0 0.238890 -1.955122 -0.594314 5 6 0 2.427947 -1.430991 -0.514099 6 6 0 2.741280 -1.902217 -1.883750 7 8 0 2.919369 -0.762979 -2.668839 8 6 0 2.906175 0.380426 -1.867761 9 6 0 2.527852 -0.061730 -0.506226 10 6 0 0.002569 0.232271 -1.907314 11 6 0 -0.109498 -1.322571 -1.930846 12 1 0 0.660316 1.810608 -0.506461 13 1 0 0.014960 0.613342 1.529684 14 1 0 -0.142275 -1.833250 1.486282 15 1 0 0.339116 -3.024376 -0.590915 16 1 0 2.568070 -2.082131 0.315010 17 8 0 2.823713 -3.002338 -2.332439 18 8 0 3.146501 1.463232 -2.301895 19 1 0 2.758703 0.552407 0.330292 20 1 0 0.649938 0.597502 -2.689823 21 1 0 -0.978732 0.650805 -2.104453 22 1 0 0.473086 -1.750707 -2.731263 23 1 0 -1.141611 -1.590764 -2.130211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370855 0.000000 3 C 2.387420 1.398036 0.000000 4 C 2.726055 2.381453 1.367335 0.000000 5 C 2.975997 3.053497 2.718711 2.252359 0.000000 6 C 3.779872 4.181353 3.772200 2.815563 1.481949 7 O 3.616814 4.439331 4.430239 3.593025 2.308818 8 C 2.841438 3.792987 4.187041 3.767076 2.311349 9 C 2.265123 2.733553 3.062404 2.971875 1.372924 10 C 1.517978 2.497169 2.903488 2.562128 3.254220 11 C 2.558816 2.895697 2.494055 1.519148 2.908187 12 H 1.074269 2.124437 3.361276 3.790256 3.692227 13 H 2.122202 1.072981 2.138698 3.340437 3.765482 14 H 3.347075 2.141212 1.073084 2.118731 3.281674 15 H 3.790034 3.355396 2.119627 1.073947 2.628306 16 H 3.669638 3.361473 2.759671 2.503614 1.063504 17 O 4.811937 5.096702 4.432514 3.286191 2.435594 18 O 3.316878 4.463448 5.109913 4.801581 3.476932 19 H 2.507944 2.779866 3.380690 3.673153 2.180886 20 H 2.160523 3.371347 3.829018 3.328063 3.465526 21 H 2.095069 2.924694 3.424267 3.248689 4.297507 22 H 3.330984 3.826018 3.368786 2.159440 2.973132 23 H 3.238323 3.407744 2.915510 2.097026 3.921619 6 7 8 9 10 6 C 0.000000 7 O 1.394972 0.000000 8 C 2.288648 1.396165 0.000000 9 C 2.308791 2.306931 1.480679 0.000000 10 C 3.472338 3.174613 2.907653 2.902850 0.000000 11 C 2.909491 3.167304 3.463880 3.251904 1.559053 12 H 4.473523 4.050006 2.990392 2.644492 2.210468 13 H 5.041070 5.287480 4.467215 3.303828 3.458081 14 H 4.435849 5.271070 5.044108 3.773321 3.975406 15 H 2.949755 4.011159 4.451159 3.684429 3.528728 16 H 2.212898 3.281300 3.308020 2.181300 4.108160 17 O 1.190958 2.266505 3.415526 3.474157 4.313036 18 O 3.415450 2.267654 1.191090 2.435705 3.399304 19 H 3.305672 3.278848 2.209698 1.063118 3.564497 20 H 3.357389 2.646066 2.411123 2.954529 1.079260 21 H 4.517203 4.184796 3.901492 3.918950 1.084890 22 H 2.426095 2.638903 3.347729 3.467780 2.198290 23 H 3.903151 4.179343 4.509883 4.294210 2.163859 11 12 13 14 15 11 C 0.000000 12 H 3.526797 0.000000 13 H 3.967180 2.448636 0.000000 14 H 3.455233 4.229997 2.452023 0.000000 15 H 2.211970 4.846378 4.223152 2.442390 0.000000 16 H 3.576335 4.412228 3.906325 2.963071 2.583944 17 O 3.403912 5.583809 5.989843 4.974584 3.034240 18 O 4.301152 3.086319 5.020942 6.002760 5.563047 19 H 4.105467 2.585818 2.995059 3.929802 4.415473 20 H 2.199879 2.497760 4.267047 4.896531 4.197622 21 H 2.163313 2.566165 3.767729 4.445624 4.187419 22 H 1.078597 4.203304 4.894310 4.263000 2.494247 23 H 1.084865 4.177659 4.426124 3.759854 2.572398 16 17 18 19 20 16 H 0.000000 17 O 2.814449 0.000000 18 O 4.444364 4.477325 0.000000 19 H 2.641470 4.441911 2.812187 0.000000 20 H 4.459673 4.220410 2.670731 3.683751 0.000000 21 H 5.089455 5.277880 4.209106 4.461624 1.731493 22 H 3.711951 2.692784 4.202489 4.461110 2.355223 23 H 4.470155 4.213933 5.267284 5.085244 2.882936 21 22 23 21 H 0.000000 22 H 2.875400 0.000000 23 H 2.247626 1.730344 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376871 1.366560 0.096893 2 6 0 2.300151 0.687685 -0.655389 3 6 0 2.291034 -0.710284 -0.645266 4 6 0 1.359733 -1.359367 0.116952 5 6 0 -0.381309 -0.688587 -1.144772 6 6 0 -1.429550 -1.147677 -0.203178 7 8 0 -1.956221 -0.004814 0.398842 8 6 0 -1.439067 1.140945 -0.208664 9 6 0 -0.388796 0.684314 -1.147190 10 6 0 0.935898 0.797506 1.433297 11 6 0 0.935116 -0.761483 1.447383 12 1 0 1.254617 2.426724 -0.026235 13 1 0 2.863442 1.203687 -1.408871 14 1 0 2.842831 -1.248192 -1.392048 15 1 0 1.223293 -2.419403 0.011742 16 1 0 -0.068350 -1.322741 -1.939093 17 8 0 -1.805149 -2.243013 0.075292 18 8 0 -1.824342 2.234259 0.065056 19 1 0 -0.081365 1.318694 -1.942970 20 1 0 -0.018034 1.199724 1.738314 21 1 0 1.660232 1.147624 2.161133 22 1 0 -0.016211 -1.155302 1.768713 23 1 0 1.664752 -1.099953 2.175395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022706 0.9041323 0.6885517 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9016612675 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.018868 0.000765 0.016010 Ang= 2.84 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603543039 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133023 -0.000837898 0.000655726 2 6 -0.000185383 0.000620542 0.000221749 3 6 -0.000226659 0.002070944 0.001883819 4 6 -0.000237238 -0.001380118 -0.002194566 5 6 0.000237941 -0.000044323 -0.001137837 6 6 -0.000035505 -0.000285590 0.000241410 7 8 0.000792464 0.000201072 0.000030963 8 6 -0.000494890 -0.000464842 0.000114244 9 6 -0.000290997 0.000722215 0.000849444 10 6 -0.000253380 -0.000221306 -0.000402258 11 6 0.000362096 -0.000086639 -0.000475717 12 1 -0.000044423 -0.000276858 0.000270019 13 1 0.000182354 0.000126298 0.000117532 14 1 -0.000068899 0.000386374 0.000285724 15 1 0.000052237 -0.000055162 -0.000250694 16 1 0.000174393 0.000070262 -0.000245500 17 8 0.000082885 -0.000465451 -0.000239511 18 8 0.000102531 -0.000013393 -0.000079992 19 1 0.000083075 0.000017596 0.000207116 20 1 -0.000400570 -0.000047767 0.000182830 21 1 0.000075086 0.000002392 -0.000043070 22 1 0.000118947 0.000033800 -0.000323561 23 1 0.000106959 -0.000072147 0.000332129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194566 RMS 0.000568536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003053740 RMS 0.000314314 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 23 24 25 26 27 30 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03059 0.00089 0.00227 0.01029 0.01636 Eigenvalues --- 0.01876 0.02026 0.02243 0.02474 0.02735 Eigenvalues --- 0.02984 0.03120 0.03400 0.03722 0.04105 Eigenvalues --- 0.04375 0.04548 0.05000 0.05224 0.05662 Eigenvalues --- 0.06135 0.06487 0.07138 0.07332 0.07518 Eigenvalues --- 0.08054 0.08894 0.09251 0.09508 0.10094 Eigenvalues --- 0.10831 0.11772 0.12308 0.13926 0.15373 Eigenvalues --- 0.15742 0.17705 0.19114 0.22101 0.23211 Eigenvalues --- 0.24504 0.26154 0.27426 0.29640 0.30568 Eigenvalues --- 0.34128 0.35416 0.35641 0.35731 0.36422 Eigenvalues --- 0.36430 0.36876 0.36969 0.36974 0.37037 Eigenvalues --- 0.38506 0.40170 0.41895 0.43594 0.44223 Eigenvalues --- 0.45995 1.11246 1.114671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D64 D4 D75 1 0.57245 0.39145 -0.19938 -0.16434 0.16016 R20 D78 D80 D3 D61 1 0.16006 0.15545 0.15492 -0.13584 -0.12745 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07328 -0.08391 -0.00013 -0.03059 2 R2 -0.29137 0.57245 0.00006 0.00089 3 R3 0.01620 -0.01837 0.00019 0.00227 4 R4 0.00265 -0.00014 0.00017 0.01029 5 R5 -0.04691 0.08166 0.00010 0.01636 6 R6 -0.00077 0.00147 0.00002 0.01876 7 R7 0.07254 -0.07222 0.00014 0.02026 8 R8 -0.00079 0.00064 -0.00021 0.02243 9 R9 -0.32520 0.39145 -0.00007 0.02474 10 R10 0.02030 -0.00830 0.00006 0.02735 11 R11 0.00274 -0.00064 0.00003 0.02984 12 R12 0.00476 0.00804 -0.00003 0.03120 13 R13 0.07707 -0.06960 -0.00022 0.03400 14 R14 0.00772 -0.00392 0.00035 0.03722 15 R15 -0.01176 -0.01214 0.00016 0.04105 16 R16 -0.00007 0.00271 0.00019 0.04375 17 R17 -0.00116 0.01565 -0.00020 0.04548 18 R18 0.01120 -0.02591 0.00018 0.05000 19 R19 -0.00007 0.00211 0.00027 0.05224 20 R20 0.23923 0.16006 0.00018 0.05662 21 R21 0.00784 -0.00590 0.00017 0.06135 22 R22 0.00932 0.01574 -0.00009 0.06487 23 R23 0.01105 0.00668 -0.00030 0.07138 24 R24 -0.00138 0.00148 -0.00006 0.07332 25 R25 0.00147 -0.00003 -0.00010 0.07518 26 R26 -0.00204 -0.00037 -0.00052 0.08054 27 A1 0.05868 -0.07358 0.00042 0.08894 28 A2 -0.04278 0.03466 0.00044 0.09251 29 A3 -0.01452 0.01328 0.00018 0.09508 30 A4 0.07468 -0.04315 0.00015 0.10094 31 A5 0.02857 -0.04587 0.00019 0.10831 32 A6 -0.00936 0.01910 0.00073 0.11772 33 A7 -0.01719 0.01686 -0.00038 0.12308 34 A8 0.00430 -0.00534 -0.00063 0.13926 35 A9 0.02355 -0.01721 -0.00034 0.15373 36 A10 -0.01882 0.01983 0.00040 0.15742 37 A11 0.02388 -0.01884 0.00045 0.17705 38 A12 0.00438 -0.00667 -0.00110 0.19114 39 A13 0.06292 -0.02944 -0.00003 0.22101 40 A14 -0.03847 0.01701 -0.00040 0.23211 41 A15 -0.01623 0.00888 0.00021 0.24504 42 A16 0.04258 -0.02593 0.00037 0.26154 43 A17 0.04181 -0.06314 0.00009 0.27426 44 A18 -0.00717 0.02342 -0.00027 0.29640 45 A19 0.03517 -0.07171 0.00031 0.30568 46 A20 0.02385 0.00554 0.00003 0.34128 47 A21 0.10649 -0.03811 -0.00011 0.35416 48 A22 -0.00372 0.01609 0.00020 0.35641 49 A23 -0.02163 0.00351 -0.00008 0.35731 50 A24 -0.05515 0.02711 0.00018 0.36422 51 A25 0.00235 -0.01744 -0.00012 0.36430 52 A26 -0.00370 -0.00810 -0.00019 0.36876 53 A27 0.00128 0.02517 0.00012 0.36969 54 A28 0.01760 0.00082 0.00003 0.36974 55 A29 0.00701 -0.00777 0.00003 0.37037 56 A30 -0.00991 -0.00433 0.00317 0.38506 57 A31 0.06937 -0.02569 0.00028 0.40170 58 A32 0.00276 0.01201 -0.00042 0.41895 59 A33 -0.05489 0.07666 0.00107 0.43594 60 A34 -0.01240 -0.05163 -0.00011 0.44223 61 A35 -0.01161 -0.03726 -0.00075 0.45995 62 A36 0.06222 -0.08921 -0.00032 1.11246 63 A37 0.12231 -0.06589 0.00042 1.11467 64 A38 -0.02110 0.01368 0.000001000.00000 65 A39 -0.04778 0.03383 0.000001000.00000 66 A40 -0.01333 0.04228 0.000001000.00000 67 A41 -0.02131 0.01707 0.000001000.00000 68 A42 -0.03265 -0.00265 0.000001000.00000 69 A43 0.02189 -0.00360 0.000001000.00000 70 A44 0.04654 0.03186 0.000001000.00000 71 A45 -0.00567 -0.02718 0.000001000.00000 72 A46 -0.00883 -0.02101 0.000001000.00000 73 A47 -0.00890 0.01431 0.000001000.00000 74 A48 -0.00790 0.01135 0.000001000.00000 75 A49 0.00930 -0.01820 0.000001000.00000 76 A50 0.00620 0.00659 0.000001000.00000 77 A51 -0.00086 -0.01112 0.000001000.00000 78 A52 0.00326 -0.00640 0.000001000.00000 79 A53 -0.08720 0.01020 0.000001000.00000 80 D1 0.02404 -0.04854 0.000001000.00000 81 D2 0.07616 -0.07704 0.000001000.00000 82 D3 0.13765 -0.13584 0.000001000.00000 83 D4 0.18977 -0.16434 0.000001000.00000 84 D5 -0.04242 0.04759 0.000001000.00000 85 D6 0.00970 0.01909 0.000001000.00000 86 D7 -0.01236 0.03162 0.000001000.00000 87 D8 -0.01442 0.00375 0.000001000.00000 88 D9 -0.00709 0.03121 0.000001000.00000 89 D10 0.00601 0.01929 0.000001000.00000 90 D11 0.00395 -0.00858 0.000001000.00000 91 D12 0.01128 0.01888 0.000001000.00000 92 D13 -0.00942 0.02110 0.000001000.00000 93 D14 -0.01148 -0.00677 0.000001000.00000 94 D15 -0.00414 0.02069 0.000001000.00000 95 D16 -0.17300 0.12248 0.000001000.00000 96 D17 -0.19230 0.06831 0.000001000.00000 97 D18 -0.17790 0.09661 0.000001000.00000 98 D19 -0.06969 0.01860 0.000001000.00000 99 D20 -0.08899 -0.03557 0.000001000.00000 100 D21 -0.07460 -0.00727 0.000001000.00000 101 D22 0.00053 -0.05189 0.000001000.00000 102 D23 -0.01877 -0.10606 0.000001000.00000 103 D24 -0.00438 -0.07776 0.000001000.00000 104 D25 0.02374 0.02900 0.000001000.00000 105 D26 0.06653 0.00269 0.000001000.00000 106 D27 -0.02529 0.05563 0.000001000.00000 107 D28 0.01750 0.02933 0.000001000.00000 108 D29 -0.05614 0.04336 0.000001000.00000 109 D30 -0.13547 0.08768 0.000001000.00000 110 D31 0.02779 -0.04672 0.000001000.00000 111 D32 -0.10196 0.07154 0.000001000.00000 112 D33 -0.18128 0.11586 0.000001000.00000 113 D34 -0.01803 -0.01853 0.000001000.00000 114 D35 -0.01222 0.02744 0.000001000.00000 115 D36 0.00248 0.01888 0.000001000.00000 116 D37 -0.00602 0.03380 0.000001000.00000 117 D38 -0.02974 0.03355 0.000001000.00000 118 D39 -0.01504 0.02499 0.000001000.00000 119 D40 -0.02354 0.03990 0.000001000.00000 120 D41 -0.01599 0.03536 0.000001000.00000 121 D42 -0.00129 0.02680 0.000001000.00000 122 D43 -0.00979 0.04171 0.000001000.00000 123 D44 0.08405 -0.08871 0.000001000.00000 124 D45 0.07898 -0.05941 0.000001000.00000 125 D46 0.08415 -0.07161 0.000001000.00000 126 D47 -0.00562 -0.04288 0.000001000.00000 127 D48 -0.01068 -0.01358 0.000001000.00000 128 D49 -0.00551 -0.02578 0.000001000.00000 129 D50 -0.07464 0.03703 0.000001000.00000 130 D51 -0.07971 0.06632 0.000001000.00000 131 D52 -0.07454 0.05413 0.000001000.00000 132 D53 0.04881 -0.00712 0.000001000.00000 133 D54 0.05250 0.01106 0.000001000.00000 134 D55 0.01058 0.01066 0.000001000.00000 135 D56 0.01427 0.02884 0.000001000.00000 136 D57 0.18997 -0.09271 0.000001000.00000 137 D58 0.19366 -0.07452 0.000001000.00000 138 D59 0.00774 -0.02459 0.000001000.00000 139 D60 -0.04912 0.08543 0.000001000.00000 140 D61 0.13828 -0.12745 0.000001000.00000 141 D62 0.05527 -0.09652 0.000001000.00000 142 D63 -0.00159 0.01349 0.000001000.00000 143 D64 0.18581 -0.19938 0.000001000.00000 144 D65 -0.12761 0.00801 0.000001000.00000 145 D66 -0.18447 0.11802 0.000001000.00000 146 D67 0.00292 -0.09485 0.000001000.00000 147 D68 -0.01424 -0.03391 0.000001000.00000 148 D69 -0.01761 -0.05060 0.000001000.00000 149 D70 0.01280 0.04084 0.000001000.00000 150 D71 0.01924 0.04476 0.000001000.00000 151 D72 0.05080 -0.03272 0.000001000.00000 152 D73 -0.01485 0.03838 0.000001000.00000 153 D74 -0.00815 -0.03347 0.000001000.00000 154 D75 -0.19096 0.16016 0.000001000.00000 155 D76 -0.02228 0.03368 0.000001000.00000 156 D77 -0.01558 -0.03818 0.000001000.00000 157 D78 -0.19839 0.15545 0.000001000.00000 158 D79 0.04904 -0.03871 0.000001000.00000 159 D80 -0.13377 0.15492 0.000001000.00000 160 D81 -0.09239 -0.03876 0.000001000.00000 161 D82 -0.10942 -0.02222 0.000001000.00000 162 D83 -0.10706 -0.03319 0.000001000.00000 163 D84 0.06135 -0.01645 0.000001000.00000 164 D85 0.07404 -0.04840 0.000001000.00000 165 D86 0.06702 -0.03758 0.000001000.00000 166 D87 0.03797 0.01926 0.000001000.00000 167 D88 0.05065 -0.01269 0.000001000.00000 168 D89 0.04364 -0.00187 0.000001000.00000 169 D90 0.05049 -0.00475 0.000001000.00000 170 D91 0.06317 -0.03671 0.000001000.00000 171 D92 0.05616 -0.02589 0.000001000.00000 172 D93 0.03586 0.09347 0.000001000.00000 173 D94 0.05342 0.04766 0.000001000.00000 174 D95 0.04031 0.07587 0.000001000.00000 RFO step: Lambda0=5.242905708D-07 Lambda=-9.69496835D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01096589 RMS(Int)= 0.00005778 Iteration 2 RMS(Cart)= 0.00006920 RMS(Int)= 0.00002464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59054 -0.00064 0.00000 -0.00156 -0.00156 2.58898 R2 4.28046 0.00005 0.00000 -0.00669 -0.00674 4.27372 R3 2.86856 0.00073 0.00000 0.00174 0.00176 2.87032 R4 2.03007 -0.00027 0.00000 -0.00052 -0.00052 2.02955 R5 2.64190 -0.00062 0.00000 -0.00081 -0.00081 2.64109 R6 2.02764 0.00016 0.00000 0.00030 0.00030 2.02794 R7 2.58389 0.00305 0.00000 0.00507 0.00506 2.58895 R8 2.02784 0.00006 0.00000 0.00012 0.00012 2.02795 R9 4.25634 0.00028 0.00000 0.01458 0.01459 4.27093 R10 2.87077 -0.00013 0.00000 -0.00077 -0.00076 2.87001 R11 2.02947 0.00006 0.00000 0.00006 0.00006 2.02953 R12 2.80048 0.00011 0.00000 -0.00052 -0.00052 2.79996 R13 2.59445 0.00033 0.00000 0.00050 0.00049 2.59494 R14 2.00973 -0.00021 0.00000 -0.00035 -0.00035 2.00938 R15 2.63611 0.00011 0.00000 0.00099 0.00100 2.63711 R16 2.25059 0.00053 0.00000 0.00040 0.00040 2.25098 R17 2.63837 0.00005 0.00000 -0.00094 -0.00093 2.63743 R18 2.79808 -0.00010 0.00000 0.00138 0.00136 2.79944 R19 2.25083 0.00004 0.00000 0.00006 0.00006 2.25089 R20 4.55636 0.00025 0.00000 0.02948 0.02950 4.58586 R21 2.00900 0.00019 0.00000 0.00036 0.00036 2.00937 R22 2.94618 -0.00011 0.00000 -0.00054 -0.00054 2.94565 R23 2.03951 -0.00023 0.00000 -0.00071 -0.00069 2.03882 R24 2.05015 -0.00006 0.00000 -0.00023 -0.00023 2.04991 R25 2.03825 0.00029 0.00000 0.00071 0.00071 2.03896 R26 2.05010 -0.00014 0.00000 -0.00017 -0.00017 2.04993 A1 1.64530 0.00029 0.00000 -0.00195 -0.00195 1.64335 A2 2.08649 0.00046 0.00000 0.00143 0.00143 2.08792 A3 2.09725 -0.00055 0.00000 -0.00196 -0.00198 2.09526 A4 1.71548 -0.00019 0.00000 0.00539 0.00534 1.72082 A5 1.71690 -0.00005 0.00000 -0.00269 -0.00268 1.71422 A6 2.02395 0.00007 0.00000 0.00027 0.00028 2.02423 A7 2.07925 -0.00019 0.00000 -0.00240 -0.00240 2.07685 A8 2.09530 0.00000 0.00000 0.00041 0.00041 2.09571 A9 2.08219 0.00018 0.00000 0.00133 0.00132 2.08351 A10 2.07506 -0.00005 0.00000 0.00163 0.00162 2.07668 A11 2.08617 -0.00043 0.00000 -0.00265 -0.00265 2.08352 A12 2.09465 0.00049 0.00000 0.00133 0.00133 2.09598 A13 1.64370 -0.00018 0.00000 0.00106 0.00107 1.64477 A14 2.08489 -0.00013 0.00000 0.00201 0.00201 2.08690 A15 2.09495 0.00031 0.00000 0.00040 0.00039 2.09534 A16 1.72878 0.00014 0.00000 -0.00728 -0.00733 1.72145 A17 1.71214 -0.00008 0.00000 0.00174 0.00177 1.71391 A18 2.02501 -0.00013 0.00000 -0.00056 -0.00056 2.02444 A19 1.66954 0.00012 0.00000 0.01362 0.01363 1.68317 A20 1.87865 -0.00026 0.00000 -0.00280 -0.00289 1.87575 A21 1.58414 0.00018 0.00000 -0.00666 -0.00661 1.57753 A22 1.88288 0.00042 0.00000 0.00173 0.00172 1.88460 A23 2.09207 -0.00026 0.00000 -0.00243 -0.00240 2.08967 A24 2.21001 -0.00019 0.00000 -0.00049 -0.00051 2.20951 A25 1.86237 -0.00033 0.00000 -0.00036 -0.00039 1.86198 A26 2.28704 0.00023 0.00000 0.00091 0.00092 2.28796 A27 2.13355 0.00010 0.00000 -0.00048 -0.00047 2.13307 A28 1.92272 0.00009 0.00000 0.00040 0.00040 1.92311 A29 1.86028 0.00029 0.00000 0.00127 0.00125 1.86153 A30 2.13350 -0.00021 0.00000 -0.00032 -0.00030 2.13319 A31 1.45750 0.00031 0.00000 -0.00665 -0.00661 1.45090 A32 2.28919 -0.00007 0.00000 -0.00088 -0.00089 2.28831 A33 1.67227 -0.00009 0.00000 -0.00539 -0.00546 1.66682 A34 1.55349 0.00002 0.00000 0.01252 0.01254 1.56603 A35 1.87127 0.00015 0.00000 0.00211 0.00205 1.87332 A36 1.68293 0.00024 0.00000 -0.00137 -0.00139 1.68154 A37 1.57677 -0.00022 0.00000 0.00377 0.00381 1.58058 A38 1.88719 -0.00044 0.00000 -0.00178 -0.00176 1.88542 A39 2.20986 0.00025 0.00000 -0.00047 -0.00047 2.20940 A40 2.08927 0.00014 0.00000 -0.00004 -0.00006 2.08921 A41 1.96380 0.00024 0.00000 0.00136 0.00135 1.96515 A42 1.94536 0.00006 0.00000 -0.00013 -0.00009 1.94527 A43 1.85012 -0.00015 0.00000 -0.00028 -0.00030 1.84982 A44 1.94945 -0.00023 0.00000 -0.00142 -0.00148 1.94797 A45 1.89334 0.00005 0.00000 0.00066 0.00068 1.89402 A46 1.85485 0.00003 0.00000 -0.00018 -0.00016 1.85469 A47 1.96654 -0.00029 0.00000 -0.00159 -0.00160 1.96494 A48 1.94307 0.00018 0.00000 0.00110 0.00110 1.94418 A49 1.85139 -0.00006 0.00000 -0.00146 -0.00145 1.84994 A50 1.94791 0.00011 0.00000 0.00101 0.00100 1.94891 A51 1.89410 0.00005 0.00000 0.00008 0.00010 1.89421 A52 1.85393 0.00001 0.00000 0.00083 0.00083 1.85476 A53 1.85837 0.00006 0.00000 -0.00282 -0.00290 1.85547 D1 -1.17165 -0.00006 0.00000 -0.00545 -0.00539 -1.17704 D2 1.72327 -0.00006 0.00000 -0.00830 -0.00827 1.71500 D3 0.60920 -0.00002 0.00000 -0.00004 -0.00004 0.60916 D4 -2.77907 -0.00003 0.00000 -0.00290 -0.00291 -2.78198 D5 -2.95630 -0.00006 0.00000 -0.00070 -0.00067 -2.95697 D6 -0.06138 -0.00007 0.00000 -0.00355 -0.00355 -0.06493 D7 0.99339 0.00068 0.00000 0.02052 0.02054 1.01393 D8 2.93533 0.00034 0.00000 0.01860 0.01862 2.95395 D9 -1.25419 0.00047 0.00000 0.01896 0.01897 -1.23522 D10 -1.11329 0.00018 0.00000 0.01854 0.01857 -1.09473 D11 0.82865 -0.00016 0.00000 0.01662 0.01664 0.84529 D12 2.92231 -0.00003 0.00000 0.01698 0.01699 2.93930 D13 3.11136 0.00017 0.00000 0.01760 0.01762 3.12898 D14 -1.22989 -0.00017 0.00000 0.01568 0.01570 -1.21419 D15 0.86378 -0.00004 0.00000 0.01604 0.01605 0.87983 D16 -0.56496 -0.00032 0.00000 -0.00415 -0.00415 -0.56911 D17 -2.77049 -0.00025 0.00000 -0.00321 -0.00316 -2.77366 D18 1.50180 -0.00022 0.00000 -0.00277 -0.00276 1.49904 D19 1.17571 0.00002 0.00000 -0.00285 -0.00287 1.17284 D20 -1.02982 0.00009 0.00000 -0.00192 -0.00189 -1.03171 D21 -3.04071 0.00011 0.00000 -0.00148 -0.00148 -3.04219 D22 2.98330 -0.00013 0.00000 -0.00297 -0.00298 2.98032 D23 0.77777 -0.00006 0.00000 -0.00204 -0.00200 0.77576 D24 -1.23312 -0.00003 0.00000 -0.00160 -0.00160 -1.23472 D25 -0.00054 0.00001 0.00000 -0.00081 -0.00081 -0.00135 D26 2.89223 0.00010 0.00000 0.00077 0.00075 2.89298 D27 -2.89734 0.00004 0.00000 0.00215 0.00217 -2.89517 D28 -0.00456 0.00013 0.00000 0.00372 0.00373 -0.00084 D29 1.18076 0.00007 0.00000 -0.00339 -0.00345 1.17732 D30 -0.61431 0.00005 0.00000 0.00406 0.00406 -0.61026 D31 2.95840 -0.00006 0.00000 -0.00064 -0.00065 2.95776 D32 -1.71077 0.00012 0.00000 -0.00440 -0.00444 -1.71521 D33 2.77733 0.00009 0.00000 0.00305 0.00307 2.78040 D34 0.06687 -0.00002 0.00000 -0.00164 -0.00164 0.06523 D35 -2.95819 0.00001 0.00000 0.01277 0.01278 -2.94541 D36 -1.02419 0.00044 0.00000 0.01913 0.01912 -1.00507 D37 1.22854 0.00024 0.00000 0.01503 0.01505 1.24359 D38 -0.85115 -0.00014 0.00000 0.01376 0.01378 -0.83737 D39 1.08285 0.00030 0.00000 0.02013 0.02013 1.10297 D40 -2.94761 0.00009 0.00000 0.01603 0.01606 -2.93155 D41 1.21056 -0.00026 0.00000 0.01184 0.01185 1.22240 D42 -3.13863 0.00017 0.00000 0.01821 0.01819 -3.12044 D43 -0.88590 -0.00003 0.00000 0.01411 0.01412 -0.87178 D44 0.58546 -0.00031 0.00000 -0.00777 -0.00775 0.57771 D45 2.78927 -0.00025 0.00000 -0.00678 -0.00679 2.78248 D46 -1.48455 -0.00018 0.00000 -0.00607 -0.00607 -1.49062 D47 -1.16092 -0.00015 0.00000 -0.00516 -0.00512 -1.16603 D48 1.04289 -0.00009 0.00000 -0.00417 -0.00415 1.03874 D49 3.05226 -0.00002 0.00000 -0.00346 -0.00344 3.04882 D50 -2.97050 -0.00010 0.00000 -0.00306 -0.00304 -2.97354 D51 -0.76670 -0.00004 0.00000 -0.00207 -0.00207 -0.76877 D52 1.24268 0.00003 0.00000 -0.00136 -0.00136 1.24132 D53 1.85335 -0.00010 0.00000 0.01039 0.01034 1.86369 D54 -1.26520 -0.00017 0.00000 0.00716 0.00713 -1.25807 D55 -0.07706 0.00004 0.00000 0.00781 0.00779 -0.06926 D56 3.08758 -0.00004 0.00000 0.00457 0.00458 3.09216 D57 -2.78663 0.00015 0.00000 0.01026 0.01024 -2.77639 D58 0.37800 0.00007 0.00000 0.00702 0.00703 0.38503 D59 0.01440 0.00005 0.00000 -0.01942 -0.01941 -0.00502 D60 -1.78304 -0.00011 0.00000 -0.01804 -0.01800 -1.80104 D61 1.82555 0.00001 0.00000 -0.01282 -0.01280 1.81275 D62 1.79807 0.00025 0.00000 -0.00456 -0.00458 1.79349 D63 0.00063 0.00009 0.00000 -0.00318 -0.00316 -0.00253 D64 -2.67396 0.00021 0.00000 0.00204 0.00203 -2.67193 D65 -1.81300 0.00012 0.00000 -0.00778 -0.00778 -1.82078 D66 2.67275 -0.00004 0.00000 -0.00640 -0.00637 2.66638 D67 -0.00185 0.00008 0.00000 -0.00117 -0.00117 -0.00302 D68 0.12754 -0.00016 0.00000 -0.00955 -0.00954 0.11801 D69 -3.03460 -0.00009 0.00000 -0.00664 -0.00666 -3.04125 D70 -0.12702 0.00016 0.00000 0.00753 0.00754 -0.11949 D71 3.03450 -0.00007 0.00000 0.00450 0.00452 3.03902 D72 -1.77038 0.00020 0.00000 0.01523 0.01530 -1.75508 D73 -1.85275 -0.00032 0.00000 -0.00377 -0.00372 -1.85647 D74 0.07590 -0.00017 0.00000 -0.00246 -0.00247 0.07342 D75 2.78841 -0.00023 0.00000 -0.00735 -0.00733 2.78107 D76 1.26645 -0.00006 0.00000 -0.00035 -0.00032 1.26613 D77 -3.08809 0.00009 0.00000 0.00096 0.00093 -3.08716 D78 -0.37558 0.00003 0.00000 -0.00393 -0.00393 -0.37951 D79 1.55834 0.00015 0.00000 -0.01088 -0.01088 1.54746 D80 -2.01234 0.00009 0.00000 -0.01577 -0.01574 -2.02808 D81 1.75722 0.00018 0.00000 0.02003 0.02003 1.77726 D82 -0.09446 -0.00015 0.00000 0.01876 0.01872 -0.07573 D83 -2.38596 -0.00007 0.00000 0.01850 0.01848 -2.36748 D84 -0.01170 -0.00003 0.00000 0.00602 0.00600 -0.00570 D85 -2.21291 -0.00013 0.00000 0.00498 0.00499 -2.20792 D86 2.03315 -0.00024 0.00000 0.00334 0.00334 2.03649 D87 2.19163 0.00005 0.00000 0.00578 0.00577 2.19740 D88 -0.00958 -0.00005 0.00000 0.00475 0.00475 -0.00482 D89 -2.04670 -0.00016 0.00000 0.00310 0.00310 -2.04360 D90 -2.05289 -0.00002 0.00000 0.00515 0.00514 -2.04775 D91 2.02909 -0.00012 0.00000 0.00412 0.00412 2.03321 D92 -0.00804 -0.00023 0.00000 0.00247 0.00247 -0.00556 D93 0.78020 0.00005 0.00000 -0.01236 -0.01233 0.76786 D94 -1.43319 -0.00013 0.00000 -0.01295 -0.01290 -1.44609 D95 2.78817 -0.00008 0.00000 -0.01286 -0.01282 2.77534 Item Value Threshold Converged? Maximum Force 0.003054 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.044784 0.001800 NO RMS Displacement 0.010974 0.001200 NO Predicted change in Energy=-4.880874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421153 0.761833 -0.554047 2 6 0 0.029652 0.109550 0.585356 3 6 0 -0.067926 -1.284541 0.568332 4 6 0 0.229335 -1.956786 -0.587807 5 6 0 2.427374 -1.434740 -0.524146 6 6 0 2.746950 -1.893668 -1.896230 7 8 0 2.937448 -0.746779 -2.668093 8 6 0 2.913626 0.388913 -1.857210 9 6 0 2.525397 -0.065244 -0.501644 10 6 0 -0.000725 0.223342 -1.910190 11 6 0 -0.114807 -1.331141 -1.928226 12 1 0 0.666048 1.806919 -0.518274 13 1 0 0.024337 0.626182 1.525937 14 1 0 -0.145970 -1.818166 1.496123 15 1 0 0.325604 -3.026403 -0.578483 16 1 0 2.567468 -2.093897 0.298369 17 8 0 2.828591 -2.989433 -2.356138 18 8 0 3.156832 1.475876 -2.279263 19 1 0 2.753488 0.540080 0.342267 20 1 0 0.644812 0.583532 -2.696040 21 1 0 -0.981559 0.643104 -2.106363 22 1 0 0.468504 -1.764118 -2.726010 23 1 0 -1.147136 -1.598769 -2.126750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370031 0.000000 3 C 2.384655 1.397606 0.000000 4 C 2.725587 2.384519 1.370013 0.000000 5 C 2.975021 3.060212 2.728111 2.260080 0.000000 6 C 3.776569 4.189852 3.790597 2.838017 1.481674 7 O 3.616191 4.446741 4.449260 3.622925 2.308674 8 C 2.837203 3.789653 4.192058 3.784060 2.310673 9 C 2.261557 2.727794 3.058898 2.976114 1.373184 10 C 1.518907 2.498324 2.901948 2.560193 3.250542 11 C 2.560500 2.900785 2.497433 1.518746 2.906004 12 H 1.073992 2.122277 3.358058 3.789595 3.689262 13 H 2.121838 1.073140 2.139248 3.343899 3.771582 14 H 3.343833 2.139259 1.073146 2.121987 3.294025 15 H 3.789519 3.358021 2.122294 1.073980 2.637002 16 H 3.672666 3.373137 2.770061 2.504192 1.063318 17 O 4.807835 5.107850 4.455220 3.309000 2.436029 18 O 3.312124 4.455574 5.111533 4.818136 3.476238 19 H 2.508454 2.768344 3.367599 3.670249 2.181040 20 H 2.161006 3.372038 3.828031 3.327235 3.459491 21 H 2.095563 2.924479 3.421189 3.245259 4.294377 22 H 3.331680 3.829931 3.372009 2.160148 2.965446 23 H 3.241199 3.414485 2.920086 2.095518 3.920761 6 7 8 9 10 6 C 0.000000 7 O 1.395499 0.000000 8 C 2.288991 1.395670 0.000000 9 C 2.310215 2.308198 1.481398 0.000000 10 C 3.468666 3.185657 2.919531 2.906643 0.000000 11 C 2.916695 3.194549 3.483538 3.257040 1.558769 12 H 4.463548 4.037617 2.975751 2.638645 2.211274 13 H 5.047127 5.287828 4.455330 3.293092 3.459751 14 H 4.459007 5.291128 5.047491 3.768290 3.973892 15 H 2.980345 4.047824 4.471843 3.689641 3.527149 16 H 2.211011 3.278950 3.306160 2.181106 4.104016 17 O 1.191168 2.266862 3.416048 3.475911 4.304163 18 O 3.415925 2.267049 1.191120 2.435917 3.416902 19 H 3.306667 3.279042 2.210474 1.063310 3.572055 20 H 3.345923 2.650790 2.426732 2.961906 1.078895 21 H 4.514549 4.195942 3.911414 3.921176 1.084767 22 H 2.428298 2.670958 3.371791 3.473440 2.199031 23 H 3.912034 4.207466 4.529163 4.298857 2.163619 11 12 13 14 15 11 C 0.000000 12 H 3.527764 0.000000 13 H 3.972621 2.446370 0.000000 14 H 3.458949 4.225921 2.450456 0.000000 15 H 2.211262 4.845671 4.226195 2.446673 0.000000 16 H 3.568490 4.415730 3.920877 2.978824 2.581548 17 O 3.405382 5.573089 6.000584 5.005975 3.070238 18 O 4.325066 3.068335 5.001405 6.001063 5.583817 19 H 4.108981 2.588980 2.976030 3.911466 4.411598 20 H 2.198303 2.497958 4.267540 4.895684 4.197329 21 H 2.163478 2.567315 3.769047 4.442293 4.184301 22 H 1.078972 4.203026 4.897946 4.266955 2.495126 23 H 1.084777 4.180137 4.434510 3.765060 2.569870 16 17 18 19 20 16 H 0.000000 17 O 2.813641 0.000000 18 O 4.442388 4.478016 0.000000 19 H 2.640903 4.443477 2.812618 0.000000 20 H 4.453282 4.201250 2.698189 3.698610 0.000000 21 H 5.086208 5.270195 4.224889 4.467324 1.730997 22 H 3.696116 2.684811 4.233704 4.465961 2.354452 23 H 4.463703 4.218171 5.291583 5.087789 2.880557 21 22 23 21 H 0.000000 22 H 2.877736 0.000000 23 H 2.248072 1.731111 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365085 1.367845 0.115393 2 6 0 2.294071 0.714236 -0.650613 3 6 0 2.302085 -0.683315 -0.660077 4 6 0 1.381672 -1.357637 0.098252 5 6 0 -0.382936 -0.684352 -1.143041 6 6 0 -1.432280 -1.148909 -0.205800 7 8 0 -1.967504 -0.008089 0.393770 8 6 0 -1.444933 1.140046 -0.203391 9 6 0 -0.389391 0.688813 -1.139745 10 6 0 0.936197 0.773245 1.445649 11 6 0 0.950038 -0.785439 1.437234 12 1 0 1.229376 2.427826 0.008242 13 1 0 2.845247 1.248912 -1.400251 14 1 0 2.858668 -1.201447 -1.417306 15 1 0 1.258275 -2.417661 -0.022396 16 1 0 -0.071630 -1.314891 -1.940635 17 8 0 -1.805760 -2.245872 0.069997 18 8 0 -1.832022 2.232066 0.073051 19 1 0 -0.081619 1.325983 -1.933419 20 1 0 -0.020192 1.160423 1.760972 21 1 0 1.660015 1.120305 2.175278 22 1 0 0.002525 -1.193905 1.752756 23 1 0 1.683975 -1.127580 2.159049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023906 0.9001563 0.6861648 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1776215212 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004716 -0.000604 -0.002009 Ang= -0.59 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603589742 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065935 0.000019666 -0.000057556 2 6 0.000025486 -0.000014430 0.000002867 3 6 0.000023355 0.000025156 0.000003663 4 6 -0.000059783 -0.000045277 -0.000011893 5 6 0.000054384 0.000041106 -0.000070808 6 6 -0.000006212 -0.000021093 0.000017337 7 8 0.000006148 0.000019866 0.000073448 8 6 -0.000061341 -0.000087921 -0.000001765 9 6 -0.000036940 -0.000009280 0.000051785 10 6 -0.000020635 -0.000035397 0.000004203 11 6 0.000027990 0.000009556 0.000033911 12 1 0.000016477 -0.000007369 -0.000007137 13 1 -0.000003840 0.000007853 0.000001007 14 1 -0.000004145 0.000001163 0.000004138 15 1 0.000001288 0.000001414 -0.000007069 16 1 0.000009583 0.000004297 -0.000007086 17 8 -0.000029022 -0.000006422 -0.000003297 18 8 -0.000080339 0.000031275 -0.000022437 19 1 -0.000011031 -0.000003895 0.000012718 20 1 0.000042794 0.000108727 0.000014869 21 1 0.000009369 0.000008616 -0.000012754 22 1 0.000024214 -0.000031400 -0.000019597 23 1 0.000006264 -0.000016209 0.000001454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108727 RMS 0.000033575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078397 RMS 0.000018065 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 23 24 25 26 27 30 31 32 33 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02874 0.00097 0.00244 0.01221 0.01586 Eigenvalues --- 0.01846 0.01927 0.02089 0.02464 0.02566 Eigenvalues --- 0.02978 0.03104 0.03402 0.03715 0.04083 Eigenvalues --- 0.04362 0.04530 0.05009 0.05203 0.05601 Eigenvalues --- 0.06087 0.06479 0.07123 0.07302 0.07492 Eigenvalues --- 0.07937 0.08894 0.09231 0.09509 0.10099 Eigenvalues --- 0.10784 0.11801 0.12306 0.13923 0.15365 Eigenvalues --- 0.15746 0.17711 0.19106 0.22117 0.23217 Eigenvalues --- 0.24500 0.26131 0.27429 0.29661 0.30565 Eigenvalues --- 0.34144 0.35417 0.35642 0.35731 0.36422 Eigenvalues --- 0.36430 0.36875 0.36969 0.36974 0.37039 Eigenvalues --- 0.38541 0.40194 0.41909 0.43583 0.44221 Eigenvalues --- 0.46030 1.11245 1.114681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D64 R20 D4 1 0.56806 0.39296 -0.19566 0.17813 -0.15892 D80 D75 D78 D3 D61 1 0.15558 0.15149 0.14331 -0.13319 -0.12367 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07346 -0.07806 0.00000 -0.02874 2 R2 -0.29095 0.56806 -0.00002 0.00097 3 R3 0.01642 -0.02242 0.00002 0.00244 4 R4 0.00275 0.00042 -0.00005 0.01221 5 R5 -0.04683 0.08037 0.00002 0.01586 6 R6 -0.00082 0.00072 -0.00002 0.01846 7 R7 0.07200 -0.08163 0.00006 0.01927 8 R8 -0.00082 0.00083 -0.00005 0.02089 9 R9 -0.32828 0.39296 0.00001 0.02464 10 R10 0.02010 -0.00607 -0.00007 0.02566 11 R11 0.00274 -0.00107 0.00003 0.02978 12 R12 0.00502 0.00667 0.00001 0.03104 13 R13 0.07735 -0.06983 -0.00003 0.03402 14 R14 0.00779 -0.00251 0.00000 0.03715 15 R15 -0.01198 -0.01215 0.00003 0.04083 16 R16 -0.00014 0.00214 0.00000 0.04362 17 R17 -0.00116 0.01599 0.00006 0.04530 18 R18 0.01072 -0.02729 -0.00003 0.05009 19 R19 -0.00009 0.00265 -0.00002 0.05203 20 R20 0.23400 0.17813 -0.00006 0.05601 21 R21 0.00780 -0.00685 0.00003 0.06087 22 R22 0.00939 0.01775 0.00000 0.06479 23 R23 0.01117 0.00801 -0.00003 0.07123 24 R24 -0.00134 0.00189 0.00001 0.07302 25 R25 0.00135 -0.00010 -0.00002 0.07492 26 R26 -0.00202 -0.00012 -0.00002 0.07937 27 A1 0.05876 -0.07787 0.00001 0.08894 28 A2 -0.04337 0.03184 0.00000 0.09231 29 A3 -0.01391 0.01729 -0.00004 0.09509 30 A4 0.07407 -0.03606 -0.00004 0.10099 31 A5 0.02917 -0.04592 -0.00005 0.10784 32 A6 -0.00951 0.01697 0.00002 0.11801 33 A7 -0.01683 0.02100 -0.00004 0.12306 34 A8 0.00426 -0.00554 -0.00003 0.13923 35 A9 0.02350 -0.02051 0.00000 0.15365 36 A10 -0.01880 0.01673 0.00000 0.15746 37 A11 0.02412 -0.01343 -0.00001 0.17711 38 A12 0.00406 -0.00895 0.00004 0.19106 39 A13 0.06264 -0.02943 0.00000 0.22117 40 A14 -0.03857 0.01892 -0.00003 0.23217 41 A15 -0.01638 0.00460 0.00004 0.24500 42 A16 0.04395 -0.02865 0.00001 0.26131 43 A17 0.04156 -0.06177 0.00006 0.27429 44 A18 -0.00659 0.02575 0.00005 0.29661 45 A19 0.03359 -0.07026 -0.00002 0.30565 46 A20 0.02429 0.00421 0.00003 0.34144 47 A21 0.10725 -0.03732 0.00000 0.35417 48 A22 -0.00447 0.01330 0.00004 0.35642 49 A23 -0.02193 0.00546 -0.00001 0.35731 50 A24 -0.05450 0.02800 0.00000 0.36422 51 A25 0.00263 -0.01448 0.00000 0.36430 52 A26 -0.00396 -0.00950 -0.00001 0.36875 53 A27 0.00126 0.02365 0.00000 0.36969 54 A28 0.01739 -0.00081 0.00000 0.36974 55 A29 0.00689 -0.00792 0.00000 0.37039 56 A30 -0.00988 -0.00591 0.00001 0.38541 57 A31 0.07044 -0.01818 0.00002 0.40194 58 A32 0.00287 0.01370 -0.00002 0.41909 59 A33 -0.05335 0.08118 -0.00003 0.43583 60 A34 -0.01480 -0.06445 -0.00002 0.44221 61 A35 -0.01177 -0.03599 -0.00001 0.46030 62 A36 0.06249 -0.09418 0.00001 1.11245 63 A37 0.12199 -0.06231 0.00002 1.11468 64 A38 -0.02061 0.01607 0.000001000.00000 65 A39 -0.04844 0.03176 0.000001000.00000 66 A40 -0.01399 0.04267 0.000001000.00000 67 A41 -0.02148 0.01311 0.000001000.00000 68 A42 -0.03170 -0.00294 0.000001000.00000 69 A43 0.02172 -0.00273 0.000001000.00000 70 A44 0.04590 0.03406 0.000001000.00000 71 A45 -0.00561 -0.02338 0.000001000.00000 72 A46 -0.00887 -0.02347 0.000001000.00000 73 A47 -0.00871 0.01767 0.000001000.00000 74 A48 -0.00807 0.00843 0.000001000.00000 75 A49 0.00958 -0.01713 0.000001000.00000 76 A50 0.00607 0.00461 0.000001000.00000 77 A51 -0.00088 -0.01148 0.000001000.00000 78 A52 0.00311 -0.00547 0.000001000.00000 79 A53 -0.08627 0.00004 0.000001000.00000 80 D1 0.02473 -0.05084 0.000001000.00000 81 D2 0.07747 -0.07657 0.000001000.00000 82 D3 0.13772 -0.13319 0.000001000.00000 83 D4 0.19047 -0.15892 0.000001000.00000 84 D5 -0.04237 0.04683 0.000001000.00000 85 D6 0.01038 0.02110 0.000001000.00000 86 D7 -0.01589 0.02977 0.000001000.00000 87 D8 -0.01726 0.00283 0.000001000.00000 88 D9 -0.01031 0.03043 0.000001000.00000 89 D10 0.00279 0.02048 0.000001000.00000 90 D11 0.00142 -0.00646 0.000001000.00000 91 D12 0.00836 0.02114 0.000001000.00000 92 D13 -0.01262 0.02301 0.000001000.00000 93 D14 -0.01399 -0.00393 0.000001000.00000 94 D15 -0.00704 0.02367 0.000001000.00000 95 D16 -0.17248 0.11431 0.000001000.00000 96 D17 -0.19154 0.06055 0.000001000.00000 97 D18 -0.17749 0.09141 0.000001000.00000 98 D19 -0.06951 0.00886 0.000001000.00000 99 D20 -0.08857 -0.04490 0.000001000.00000 100 D21 -0.07452 -0.01404 0.000001000.00000 101 D22 0.00113 -0.05850 0.000001000.00000 102 D23 -0.01793 -0.11226 0.000001000.00000 103 D24 -0.00388 -0.08140 0.000001000.00000 104 D25 0.02354 0.03144 0.000001000.00000 105 D26 0.06627 0.00476 0.000001000.00000 106 D27 -0.02609 0.05487 0.000001000.00000 107 D28 0.01664 0.02819 0.000001000.00000 108 D29 -0.05552 0.04260 0.000001000.00000 109 D30 -0.13649 0.08982 0.000001000.00000 110 D31 0.02798 -0.04677 0.000001000.00000 111 D32 -0.10144 0.07008 0.000001000.00000 112 D33 -0.18240 0.11730 0.000001000.00000 113 D34 -0.01793 -0.01929 0.000001000.00000 114 D35 -0.01432 0.02868 0.000001000.00000 115 D36 -0.00042 0.01723 0.000001000.00000 116 D37 -0.00903 0.03331 0.000001000.00000 117 D38 -0.03233 0.03655 0.000001000.00000 118 D39 -0.01843 0.02509 0.000001000.00000 119 D40 -0.02704 0.04117 0.000001000.00000 120 D41 -0.01813 0.04099 0.000001000.00000 121 D42 -0.00423 0.02953 0.000001000.00000 122 D43 -0.01284 0.04561 0.000001000.00000 123 D44 0.08566 -0.09709 0.000001000.00000 124 D45 0.08042 -0.07013 0.000001000.00000 125 D46 0.08551 -0.08211 0.000001000.00000 126 D47 -0.00481 -0.04996 0.000001000.00000 127 D48 -0.01004 -0.02300 0.000001000.00000 128 D49 -0.00496 -0.03499 0.000001000.00000 129 D50 -0.07427 0.02918 0.000001000.00000 130 D51 -0.07950 0.05613 0.000001000.00000 131 D52 -0.07442 0.04415 0.000001000.00000 132 D53 0.04764 -0.00680 0.000001000.00000 133 D54 0.05169 0.01273 0.000001000.00000 134 D55 0.00943 0.01281 0.000001000.00000 135 D56 0.01348 0.03234 0.000001000.00000 136 D57 0.18837 -0.09011 0.000001000.00000 137 D58 0.19243 -0.07059 0.000001000.00000 138 D59 0.01031 -0.02562 0.000001000.00000 139 D60 -0.04698 0.08842 0.000001000.00000 140 D61 0.13984 -0.12367 0.000001000.00000 141 D62 0.05616 -0.09761 0.000001000.00000 142 D63 -0.00113 0.01643 0.000001000.00000 143 D64 0.18569 -0.19566 0.000001000.00000 144 D65 -0.12674 0.00677 0.000001000.00000 145 D66 -0.18403 0.12081 0.000001000.00000 146 D67 0.00279 -0.09128 0.000001000.00000 147 D68 -0.01293 -0.04068 0.000001000.00000 148 D69 -0.01661 -0.05848 0.000001000.00000 149 D70 0.01177 0.04976 0.000001000.00000 150 D71 0.01858 0.05678 0.000001000.00000 151 D72 0.04785 -0.03087 0.000001000.00000 152 D73 -0.01442 0.03103 0.000001000.00000 153 D74 -0.00775 -0.04060 0.000001000.00000 154 D75 -0.19022 0.15149 0.000001000.00000 155 D76 -0.02223 0.02286 0.000001000.00000 156 D77 -0.01556 -0.04877 0.000001000.00000 157 D78 -0.19804 0.14331 0.000001000.00000 158 D79 0.05086 -0.03650 0.000001000.00000 159 D80 -0.13161 0.15558 0.000001000.00000 160 D81 -0.09619 -0.04070 0.000001000.00000 161 D82 -0.11295 -0.02361 0.000001000.00000 162 D83 -0.10983 -0.03577 0.000001000.00000 163 D84 0.05993 -0.00273 0.000001000.00000 164 D85 0.07281 -0.03184 0.000001000.00000 165 D86 0.06605 -0.02076 0.000001000.00000 166 D87 0.03722 0.03121 0.000001000.00000 167 D88 0.05011 0.00209 0.000001000.00000 168 D89 0.04334 0.01317 0.000001000.00000 169 D90 0.04936 0.00784 0.000001000.00000 170 D91 0.06225 -0.02127 0.000001000.00000 171 D92 0.05549 -0.01019 0.000001000.00000 172 D93 0.03747 0.09517 0.000001000.00000 173 D94 0.05497 0.05318 0.000001000.00000 174 D95 0.04219 0.07707 0.000001000.00000 RFO step: Lambda0=4.523273422D-11 Lambda=-1.95106874D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235631 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58898 0.00000 0.00000 0.00008 0.00008 2.58907 R2 4.27372 -0.00006 0.00000 -0.00236 -0.00236 4.27136 R3 2.87032 0.00000 0.00000 -0.00001 -0.00001 2.87031 R4 2.02955 0.00000 0.00000 -0.00002 -0.00002 2.02953 R5 2.64109 0.00000 0.00000 -0.00006 -0.00006 2.64104 R6 2.02794 0.00000 0.00000 0.00001 0.00001 2.02796 R7 2.58895 0.00001 0.00000 0.00009 0.00009 2.58904 R8 2.02795 0.00000 0.00000 0.00000 0.00000 2.02795 R9 4.27093 0.00000 0.00000 0.00121 0.00121 4.27214 R10 2.87001 -0.00001 0.00000 -0.00003 -0.00003 2.86998 R11 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R12 2.79996 -0.00004 0.00000 -0.00033 -0.00033 2.79963 R13 2.59494 -0.00002 0.00000 -0.00001 -0.00001 2.59493 R14 2.00938 -0.00001 0.00000 -0.00005 -0.00005 2.00933 R15 2.63711 -0.00001 0.00000 0.00011 0.00011 2.63722 R16 2.25098 0.00001 0.00000 0.00000 0.00000 2.25098 R17 2.63743 -0.00003 0.00000 -0.00012 -0.00012 2.63732 R18 2.79944 -0.00004 0.00000 0.00006 0.00006 2.79950 R19 2.25089 0.00002 0.00000 0.00002 0.00002 2.25091 R20 4.58586 -0.00008 0.00000 -0.00057 -0.00057 4.58529 R21 2.00937 0.00001 0.00000 0.00002 0.00002 2.00939 R22 2.94565 0.00005 0.00000 0.00014 0.00014 2.94579 R23 2.03882 -0.00001 0.00000 0.00005 0.00005 2.03887 R24 2.04991 0.00000 0.00000 0.00001 0.00001 2.04992 R25 2.03896 0.00004 0.00000 0.00003 0.00003 2.03899 R26 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04992 A1 1.64335 -0.00002 0.00000 0.00051 0.00051 1.64386 A2 2.08792 0.00000 0.00000 -0.00054 -0.00054 2.08738 A3 2.09526 0.00000 0.00000 0.00015 0.00015 2.09542 A4 1.72082 0.00002 0.00000 0.00075 0.00074 1.72157 A5 1.71422 0.00000 0.00000 -0.00033 -0.00033 1.71389 A6 2.02423 0.00000 0.00000 0.00001 0.00001 2.02424 A7 2.07685 0.00001 0.00000 -0.00012 -0.00012 2.07674 A8 2.09571 -0.00001 0.00000 0.00010 0.00010 2.09581 A9 2.08351 0.00000 0.00000 0.00002 0.00002 2.08352 A10 2.07668 0.00000 0.00000 0.00011 0.00011 2.07679 A11 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A12 2.09598 0.00001 0.00000 -0.00009 -0.00009 2.09589 A13 1.64477 -0.00002 0.00000 -0.00073 -0.00073 1.64404 A14 2.08690 0.00000 0.00000 0.00043 0.00043 2.08733 A15 2.09534 0.00001 0.00000 0.00009 0.00009 2.09542 A16 1.72145 0.00000 0.00000 -0.00030 -0.00030 1.72115 A17 1.71391 0.00001 0.00000 0.00003 0.00003 1.71394 A18 2.02444 0.00000 0.00000 -0.00009 -0.00009 2.02435 A19 1.68317 -0.00002 0.00000 -0.00145 -0.00145 1.68171 A20 1.87575 -0.00001 0.00000 -0.00084 -0.00084 1.87491 A21 1.57753 0.00001 0.00000 0.00094 0.00095 1.57848 A22 1.88460 0.00002 0.00000 0.00033 0.00033 1.88494 A23 2.08967 -0.00001 0.00000 0.00018 0.00018 2.08985 A24 2.20951 -0.00001 0.00000 0.00003 0.00003 2.20953 A25 1.86198 -0.00003 0.00000 -0.00021 -0.00022 1.86176 A26 2.28796 0.00001 0.00000 0.00020 0.00020 2.28816 A27 2.13307 0.00002 0.00000 0.00001 0.00001 2.13309 A28 1.92311 0.00002 0.00000 0.00008 0.00009 1.92320 A29 1.86153 -0.00001 0.00000 0.00008 0.00008 1.86161 A30 2.13319 0.00002 0.00000 0.00008 0.00008 2.13327 A31 1.45090 0.00001 0.00000 0.00389 0.00389 1.45479 A32 2.28831 -0.00001 0.00000 -0.00017 -0.00017 2.28813 A33 1.66682 0.00005 0.00000 0.00167 0.00167 1.66848 A34 1.56603 -0.00006 0.00000 -0.00513 -0.00513 1.56090 A35 1.87332 0.00003 0.00000 0.00094 0.00094 1.87426 A36 1.68154 -0.00004 0.00000 -0.00060 -0.00060 1.68094 A37 1.58058 0.00000 0.00000 -0.00032 -0.00031 1.58027 A38 1.88542 0.00000 0.00000 -0.00025 -0.00025 1.88517 A39 2.20940 0.00000 0.00000 0.00005 0.00004 2.20944 A40 2.08921 0.00001 0.00000 0.00019 0.00019 2.08940 A41 1.96515 -0.00002 0.00000 -0.00005 -0.00005 1.96509 A42 1.94527 -0.00001 0.00000 -0.00032 -0.00032 1.94496 A43 1.84982 0.00001 0.00000 -0.00013 -0.00013 1.84969 A44 1.94797 0.00003 0.00000 0.00035 0.00035 1.94832 A45 1.89402 0.00001 0.00000 0.00008 0.00008 1.89410 A46 1.85469 -0.00002 0.00000 0.00006 0.00006 1.85475 A47 1.96494 0.00001 0.00000 0.00002 0.00002 1.96496 A48 1.94418 -0.00001 0.00000 0.00010 0.00010 1.94427 A49 1.84994 -0.00001 0.00000 -0.00001 0.00000 1.84993 A50 1.94891 0.00001 0.00000 0.00008 0.00008 1.94899 A51 1.89421 0.00000 0.00000 0.00001 0.00001 1.89422 A52 1.85476 0.00000 0.00000 -0.00023 -0.00023 1.85453 A53 1.85547 -0.00003 0.00000 -0.00234 -0.00235 1.85312 D1 -1.17704 -0.00001 0.00000 -0.00012 -0.00012 -1.17716 D2 1.71500 0.00000 0.00000 -0.00012 -0.00012 1.71488 D3 0.60916 0.00000 0.00000 0.00095 0.00094 0.61010 D4 -2.78198 0.00001 0.00000 0.00095 0.00095 -2.78104 D5 -2.95697 0.00000 0.00000 -0.00007 -0.00007 -2.95705 D6 -0.06493 0.00001 0.00000 -0.00007 -0.00007 -0.06500 D7 1.01393 0.00002 0.00000 -0.00244 -0.00244 1.01149 D8 2.95395 0.00000 0.00000 -0.00271 -0.00271 2.95124 D9 -1.23522 0.00001 0.00000 -0.00261 -0.00261 -1.23783 D10 -1.09473 0.00001 0.00000 -0.00213 -0.00213 -1.09686 D11 0.84529 0.00000 0.00000 -0.00240 -0.00240 0.84289 D12 2.93930 0.00001 0.00000 -0.00229 -0.00229 2.93701 D13 3.12898 0.00001 0.00000 -0.00223 -0.00223 3.12675 D14 -1.21419 0.00000 0.00000 -0.00250 -0.00250 -1.21669 D15 0.87983 0.00000 0.00000 -0.00240 -0.00240 0.87743 D16 -0.56911 0.00000 0.00000 -0.00344 -0.00344 -0.57255 D17 -2.77366 -0.00001 0.00000 -0.00361 -0.00361 -2.77727 D18 1.49904 0.00001 0.00000 -0.00346 -0.00346 1.49559 D19 1.17284 -0.00002 0.00000 -0.00253 -0.00253 1.17032 D20 -1.03171 -0.00003 0.00000 -0.00270 -0.00270 -1.03441 D21 -3.04219 -0.00001 0.00000 -0.00254 -0.00254 -3.04473 D22 2.98032 -0.00001 0.00000 -0.00250 -0.00250 2.97781 D23 0.77576 -0.00002 0.00000 -0.00268 -0.00268 0.77309 D24 -1.23472 0.00000 0.00000 -0.00252 -0.00252 -1.23724 D25 -0.00135 0.00000 0.00000 0.00044 0.00044 -0.00092 D26 2.89298 0.00000 0.00000 0.00053 0.00053 2.89351 D27 -2.89517 0.00000 0.00000 0.00042 0.00042 -2.89474 D28 -0.00084 0.00000 0.00000 0.00052 0.00052 -0.00032 D29 1.17732 -0.00001 0.00000 -0.00008 -0.00008 1.17724 D30 -0.61026 0.00001 0.00000 0.00062 0.00062 -0.60963 D31 2.95776 0.00000 0.00000 -0.00047 -0.00047 2.95729 D32 -1.71521 -0.00001 0.00000 -0.00018 -0.00019 -1.71540 D33 2.78040 0.00001 0.00000 0.00052 0.00052 2.78092 D34 0.06523 0.00000 0.00000 -0.00057 -0.00057 0.06465 D35 -2.94541 0.00000 0.00000 -0.00212 -0.00212 -2.94753 D36 -1.00507 0.00001 0.00000 -0.00252 -0.00252 -1.00759 D37 1.24359 0.00001 0.00000 -0.00233 -0.00233 1.24126 D38 -0.83737 0.00000 0.00000 -0.00190 -0.00190 -0.83927 D39 1.10297 0.00001 0.00000 -0.00230 -0.00230 1.10068 D40 -2.93155 0.00000 0.00000 -0.00210 -0.00210 -2.93365 D41 1.22240 -0.00001 0.00000 -0.00206 -0.00206 1.22034 D42 -3.12044 0.00001 0.00000 -0.00246 -0.00246 -3.12290 D43 -0.87178 0.00000 0.00000 -0.00227 -0.00227 -0.87405 D44 0.57771 -0.00002 0.00000 -0.00315 -0.00315 0.57456 D45 2.78248 -0.00001 0.00000 -0.00295 -0.00295 2.77953 D46 -1.49062 -0.00002 0.00000 -0.00318 -0.00318 -1.49380 D47 -1.16603 0.00000 0.00000 -0.00222 -0.00222 -1.16825 D48 1.03874 0.00002 0.00000 -0.00202 -0.00202 1.03672 D49 3.04882 0.00000 0.00000 -0.00224 -0.00224 3.04658 D50 -2.97354 0.00000 0.00000 -0.00207 -0.00207 -2.97560 D51 -0.76877 0.00001 0.00000 -0.00187 -0.00187 -0.77063 D52 1.24132 -0.00001 0.00000 -0.00209 -0.00209 1.23923 D53 1.86369 0.00000 0.00000 -0.00239 -0.00240 1.86129 D54 -1.25807 0.00000 0.00000 -0.00223 -0.00223 -1.26030 D55 -0.06926 0.00001 0.00000 -0.00100 -0.00100 -0.07027 D56 3.09216 0.00002 0.00000 -0.00084 -0.00083 3.09132 D57 -2.77639 0.00000 0.00000 -0.00211 -0.00211 -2.77850 D58 0.38503 0.00000 0.00000 -0.00195 -0.00195 0.38309 D59 -0.00502 -0.00002 0.00000 0.00283 0.00283 -0.00219 D60 -1.80104 0.00002 0.00000 0.00322 0.00322 -1.79782 D61 1.81275 0.00001 0.00000 0.00322 0.00322 1.81597 D62 1.79349 -0.00004 0.00000 0.00099 0.00098 1.79448 D63 -0.00253 0.00000 0.00000 0.00138 0.00138 -0.00115 D64 -2.67193 -0.00002 0.00000 0.00138 0.00138 -2.67055 D65 -1.82078 -0.00002 0.00000 0.00225 0.00225 -1.81853 D66 2.66638 0.00002 0.00000 0.00264 0.00264 2.66902 D67 -0.00302 0.00000 0.00000 0.00264 0.00265 -0.00037 D68 0.11801 -0.00001 0.00000 0.00019 0.00019 0.11820 D69 -3.04125 -0.00002 0.00000 0.00005 0.00005 -3.04120 D70 -0.11949 0.00001 0.00000 0.00061 0.00061 -0.11888 D71 3.03902 0.00003 0.00000 0.00137 0.00137 3.04039 D72 -1.75508 -0.00004 0.00000 -0.00227 -0.00227 -1.75734 D73 -1.85647 -0.00002 0.00000 -0.00198 -0.00198 -1.85845 D74 0.07342 -0.00001 0.00000 -0.00126 -0.00126 0.07217 D75 2.78107 0.00000 0.00000 -0.00130 -0.00130 2.77978 D76 1.26613 -0.00004 0.00000 -0.00283 -0.00283 1.26330 D77 -3.08716 -0.00003 0.00000 -0.00211 -0.00211 -3.08927 D78 -0.37951 -0.00001 0.00000 -0.00215 -0.00215 -0.38166 D79 1.54746 0.00001 0.00000 0.00330 0.00331 1.55076 D80 -2.02808 0.00002 0.00000 0.00327 0.00327 -2.02481 D81 1.77726 -0.00003 0.00000 -0.00465 -0.00464 1.77261 D82 -0.07573 -0.00001 0.00000 -0.00483 -0.00483 -0.08056 D83 -2.36748 0.00000 0.00000 -0.00414 -0.00415 -2.37163 D84 -0.00570 0.00001 0.00000 0.00422 0.00422 -0.00148 D85 -2.20792 0.00001 0.00000 0.00401 0.00401 -2.20391 D86 2.03649 0.00001 0.00000 0.00423 0.00423 2.04072 D87 2.19740 0.00000 0.00000 0.00403 0.00403 2.20143 D88 -0.00482 0.00000 0.00000 0.00382 0.00382 -0.00100 D89 -2.04360 0.00000 0.00000 0.00405 0.00405 -2.03955 D90 -2.04775 0.00000 0.00000 0.00436 0.00436 -2.04339 D91 2.03321 0.00000 0.00000 0.00415 0.00415 2.03736 D92 -0.00556 0.00000 0.00000 0.00438 0.00438 -0.00119 D93 0.76786 0.00001 0.00000 0.00314 0.00314 0.77100 D94 -1.44609 0.00002 0.00000 0.00318 0.00318 -1.44291 D95 2.77534 0.00000 0.00000 0.00286 0.00286 2.77820 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.010912 0.001800 NO RMS Displacement 0.002357 0.001200 NO Predicted change in Energy=-9.756697D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422285 0.762093 -0.553113 2 6 0 0.030301 0.109120 0.585782 3 6 0 -0.068143 -1.284865 0.567465 4 6 0 0.229236 -1.956416 -0.589102 5 6 0 2.427936 -1.434735 -0.522656 6 6 0 2.747399 -1.895864 -1.893841 7 8 0 2.935790 -0.750012 -2.667864 8 6 0 2.910983 0.387073 -1.859075 9 6 0 2.525153 -0.065155 -0.502144 10 6 0 -0.001326 0.225067 -1.909290 11 6 0 -0.112864 -1.329650 -1.929502 12 1 0 0.667830 1.806991 -0.516655 13 1 0 0.025250 0.624907 1.526837 14 1 0 -0.147059 -1.819266 1.494736 15 1 0 0.325239 -3.026064 -0.580582 16 1 0 2.567523 -2.092558 0.300977 17 8 0 2.830275 -2.992322 -2.351870 18 8 0 3.151058 1.473824 -2.283497 19 1 0 2.754200 0.541485 0.340576 20 1 0 0.642190 0.587895 -2.695623 21 1 0 -0.983237 0.643578 -2.102765 22 1 0 0.472771 -1.760772 -2.726612 23 1 0 -1.144295 -1.598707 -2.130712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370076 0.000000 3 C 2.384586 1.397576 0.000000 4 C 2.725592 2.384610 1.370059 0.000000 5 C 2.974830 3.059539 2.727862 2.260719 0.000000 6 C 3.777359 4.189405 3.789277 2.836751 1.481501 7 O 3.616122 4.445919 4.447138 3.619682 2.308394 8 C 2.835453 3.788524 4.190306 3.781077 2.310484 9 C 2.260307 2.727314 3.058911 2.975847 1.373179 10 C 1.518900 2.497964 2.901494 2.560258 3.252540 11 C 2.560511 2.901242 2.497769 1.518730 2.906188 12 H 1.073980 2.122399 3.358056 3.789570 3.688739 13 H 2.121945 1.073148 2.139239 3.343955 3.770338 14 H 3.343837 2.139234 1.073147 2.121977 3.293680 15 H 3.789499 3.358090 2.122389 1.073981 2.637616 16 H 3.671586 3.371349 2.769498 2.505666 1.063290 17 O 4.809321 5.107700 4.454072 3.308453 2.435976 18 O 3.308623 4.453572 5.108972 4.813997 3.476087 19 H 2.507025 2.768880 3.369370 3.671411 2.181069 20 H 2.160798 3.372129 3.828778 3.328886 3.464348 21 H 2.095462 2.922531 3.418540 3.243646 4.295607 22 H 3.330389 3.829390 3.371945 2.160216 2.964185 23 H 3.242895 3.416970 2.921773 2.095496 3.920914 6 7 8 9 10 6 C 0.000000 7 O 1.395556 0.000000 8 C 2.289054 1.395607 0.000000 9 C 2.310348 2.308245 1.481431 0.000000 10 C 3.471898 3.186357 2.917244 2.906438 0.000000 11 C 2.915986 3.189898 3.477894 3.255062 1.558844 12 H 4.464569 4.038516 2.974893 2.637193 2.211263 13 H 5.046327 5.287454 4.455157 3.292790 3.459414 14 H 4.457152 5.289092 5.046543 3.768971 3.973402 15 H 2.978064 4.043777 4.468794 3.689546 3.527316 16 H 2.210943 3.279034 3.306412 2.181091 4.105563 17 O 1.191167 2.266922 3.416090 3.476045 4.308763 18 O 3.416075 2.267052 1.191133 2.435864 3.411298 19 H 3.306559 3.278971 2.210630 1.063321 3.571406 20 H 3.353180 2.655442 2.426430 2.963675 1.078924 21 H 4.517750 4.197643 3.910259 3.920853 1.084773 22 H 2.426044 2.662996 3.363143 3.469242 2.199168 23 H 3.910204 4.201894 4.523537 4.297541 2.163691 11 12 13 14 15 11 C 0.000000 12 H 3.527624 0.000000 13 H 3.973116 2.446649 0.000000 14 H 3.459234 4.226047 2.450449 0.000000 15 H 2.211185 4.845603 4.226203 2.446706 0.000000 16 H 3.569529 4.414049 3.917971 2.978037 2.583876 17 O 3.406603 5.574727 5.999740 5.003694 3.068193 18 O 4.317171 3.065803 5.000998 5.999754 5.579799 19 H 4.107853 2.586366 2.976801 3.914401 4.413138 20 H 2.198642 2.496948 4.267453 4.896574 4.199351 21 H 2.163608 2.568131 3.767148 4.439235 4.182753 22 H 1.078990 4.201295 4.897302 4.267011 2.495631 23 H 1.084771 4.181836 4.437337 3.766563 2.569004 16 17 18 19 20 16 H 0.000000 17 O 2.813576 0.000000 18 O 4.442870 4.478173 0.000000 19 H 2.640947 4.443292 2.812918 0.000000 20 H 4.457729 4.209969 2.692422 3.698816 0.000000 21 H 5.086483 5.274912 4.220707 4.466405 1.731067 22 H 3.696533 2.686070 4.222816 4.462392 2.354973 23 H 4.464817 4.217616 5.283356 5.087824 2.879563 21 22 23 21 H 0.000000 22 H 2.879244 0.000000 23 H 2.248236 1.730973 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368712 1.364819 0.110472 2 6 0 2.295939 0.705351 -0.652717 3 6 0 2.299483 -0.692215 -0.656680 4 6 0 1.376360 -1.360753 0.103558 5 6 0 -0.384683 -0.685595 -1.142933 6 6 0 -1.435337 -1.146333 -0.205546 7 8 0 -1.966609 -0.003338 0.393530 8 6 0 -1.440446 1.142716 -0.204326 9 6 0 -0.387177 0.687581 -1.141403 10 6 0 0.938967 0.776688 1.443318 11 6 0 0.944486 -0.782142 1.439685 12 1 0 1.236266 2.424793 -0.000651 13 1 0 2.849078 1.235328 -1.404255 14 1 0 2.855052 -1.215103 -1.411382 15 1 0 1.249381 -2.420776 -0.013332 16 1 0 -0.074025 -1.318059 -1.939216 17 8 0 -1.812433 -2.241886 0.070932 18 8 0 -1.822859 2.236274 0.072598 19 1 0 -0.078493 1.322882 -1.936236 20 1 0 -0.014746 1.170295 1.758882 21 1 0 1.665982 1.122207 2.170503 22 1 0 -0.005898 -1.184657 1.754281 23 1 0 1.674773 -1.126003 2.164370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022663 0.9008154 0.6865557 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2795257542 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001046 0.000117 0.001453 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603590972 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030374 0.000005679 -0.000051675 2 6 0.000023140 -0.000047840 0.000034254 3 6 -0.000039378 0.000031126 -0.000001536 4 6 0.000036117 -0.000000102 0.000026822 5 6 -0.000041681 -0.000019140 -0.000049209 6 6 0.000017426 0.000014271 0.000031934 7 8 0.000041661 0.000030730 0.000035274 8 6 -0.000037933 -0.000075853 0.000006353 9 6 -0.000033029 0.000022650 -0.000001471 10 6 -0.000003899 -0.000058728 0.000004175 11 6 0.000007200 0.000012054 -0.000004368 12 1 0.000000078 0.000001478 0.000000060 13 1 0.000002602 0.000000688 -0.000000312 14 1 -0.000000321 -0.000000992 0.000001085 15 1 -0.000001962 0.000002409 0.000003113 16 1 0.000031127 -0.000008962 0.000003773 17 8 -0.000021568 -0.000002933 -0.000006019 18 8 -0.000025392 0.000024811 -0.000036796 19 1 -0.000005227 -0.000008063 0.000007315 20 1 0.000021670 0.000073932 0.000007136 21 1 0.000011995 -0.000000900 -0.000014543 22 1 -0.000005617 0.000000092 -0.000002560 23 1 -0.000007384 0.000003592 0.000007195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075853 RMS 0.000025692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039700 RMS 0.000009930 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 23 24 25 26 27 30 31 32 33 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02688 0.00070 0.00278 0.01312 0.01395 Eigenvalues --- 0.01652 0.01852 0.02055 0.02435 0.02524 Eigenvalues --- 0.02961 0.03044 0.03387 0.03708 0.04056 Eigenvalues --- 0.04350 0.04493 0.05004 0.05167 0.05550 Eigenvalues --- 0.06039 0.06465 0.07117 0.07284 0.07480 Eigenvalues --- 0.07906 0.08889 0.09239 0.09479 0.10103 Eigenvalues --- 0.10750 0.11792 0.12298 0.13912 0.15366 Eigenvalues --- 0.15755 0.17705 0.19133 0.22117 0.23203 Eigenvalues --- 0.24499 0.26131 0.27463 0.29696 0.30560 Eigenvalues --- 0.34167 0.35417 0.35645 0.35731 0.36422 Eigenvalues --- 0.36430 0.36876 0.36969 0.36974 0.37041 Eigenvalues --- 0.38618 0.40199 0.41907 0.43552 0.44207 Eigenvalues --- 0.46066 1.11245 1.114691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D64 R20 D4 1 0.56908 0.38938 -0.19814 0.18481 -0.16014 D75 D80 D78 D3 D61 1 0.15195 0.15166 0.14298 -0.13582 -0.12962 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07360 -0.07547 -0.00003 -0.02688 2 R2 -0.29132 0.56908 -0.00001 0.00070 3 R3 0.01636 -0.02392 0.00000 0.00278 4 R4 0.00276 0.00073 -0.00001 0.01312 5 R5 -0.04686 0.07900 0.00004 0.01395 6 R6 -0.00083 0.00053 -0.00003 0.01652 7 R7 0.07213 -0.08493 -0.00001 0.01852 8 R8 -0.00082 0.00080 -0.00001 0.02055 9 R9 -0.32920 0.38938 -0.00001 0.02435 10 R10 0.02026 -0.00536 -0.00001 0.02524 11 R11 0.00274 -0.00128 0.00001 0.02961 12 R12 0.00509 0.00626 0.00002 0.03044 13 R13 0.07746 -0.06918 -0.00002 0.03387 14 R14 0.00782 -0.00172 0.00000 0.03708 15 R15 -0.01201 -0.01273 0.00003 0.04056 16 R16 -0.00014 0.00189 0.00001 0.04350 17 R17 -0.00112 0.01507 0.00002 0.04493 18 R18 0.01079 -0.02729 -0.00001 0.05004 19 R19 -0.00009 0.00287 -0.00001 0.05167 20 R20 0.23383 0.18481 -0.00002 0.05550 21 R21 0.00781 -0.00694 0.00001 0.06039 22 R22 0.00937 0.01786 -0.00001 0.06465 23 R23 0.01121 0.00816 -0.00001 0.07117 24 R24 -0.00135 0.00176 0.00000 0.07284 25 R25 0.00135 -0.00038 -0.00001 0.07480 26 R26 -0.00202 0.00023 -0.00002 0.07906 27 A1 0.05884 -0.08066 0.00001 0.08889 28 A2 -0.04344 0.03242 0.00001 0.09239 29 A3 -0.01401 0.01810 0.00000 0.09479 30 A4 0.07388 -0.03577 -0.00001 0.10103 31 A5 0.02940 -0.04510 -0.00002 0.10750 32 A6 -0.00955 0.01647 0.00002 0.11792 33 A7 -0.01686 0.02300 -0.00001 0.12298 34 A8 0.00427 -0.00620 -0.00002 0.13912 35 A9 0.02356 -0.02151 0.00000 0.15366 36 A10 -0.01886 0.01536 0.00000 0.15755 37 A11 0.02418 -0.01137 0.00001 0.17705 38 A12 0.00410 -0.00995 0.00004 0.19133 39 A13 0.06285 -0.02815 0.00000 0.22117 40 A14 -0.03866 0.01838 -0.00001 0.23203 41 A15 -0.01634 0.00316 0.00000 0.24499 42 A16 0.04402 -0.02839 -0.00001 0.26131 43 A17 0.04165 -0.06187 0.00000 0.27463 44 A18 -0.00653 0.02696 -0.00001 0.29696 45 A19 0.03391 -0.06699 -0.00002 0.30560 46 A20 0.02442 0.00550 0.00002 0.34167 47 A21 0.10726 -0.04007 0.00000 0.35417 48 A22 -0.00445 0.01144 0.00000 0.35645 49 A23 -0.02189 0.00603 -0.00001 0.35731 50 A24 -0.05455 0.02860 0.00000 0.36422 51 A25 0.00262 -0.01208 0.00000 0.36430 52 A26 -0.00398 -0.01038 0.00001 0.36876 53 A27 0.00129 0.02210 0.00000 0.36969 54 A28 0.01741 -0.00226 0.00000 0.36974 55 A29 0.00691 -0.00714 0.00001 0.37041 56 A30 -0.00986 -0.00774 -0.00002 0.38618 57 A31 0.06996 -0.02107 0.00003 0.40199 58 A32 0.00282 0.01472 0.00000 0.41907 59 A33 -0.05413 0.07636 0.00001 0.43552 60 A34 -0.01372 -0.05863 -0.00004 0.44207 61 A35 -0.01188 -0.03730 -0.00003 0.46066 62 A36 0.06275 -0.09132 0.00002 1.11245 63 A37 0.12210 -0.06210 0.00002 1.11469 64 A38 -0.02067 0.01644 0.000001000.00000 65 A39 -0.04856 0.03080 0.000001000.00000 66 A40 -0.01393 0.04258 0.000001000.00000 67 A41 -0.02159 0.01168 0.000001000.00000 68 A42 -0.03170 -0.00484 0.000001000.00000 69 A43 0.02185 -0.00087 0.000001000.00000 70 A44 0.04590 0.03644 0.000001000.00000 71 A45 -0.00561 -0.02238 0.000001000.00000 72 A46 -0.00887 -0.02536 0.000001000.00000 73 A47 -0.00877 0.01907 0.000001000.00000 74 A48 -0.00811 0.00691 0.000001000.00000 75 A49 0.00964 -0.01671 0.000001000.00000 76 A50 0.00608 0.00441 0.000001000.00000 77 A51 -0.00088 -0.01157 0.000001000.00000 78 A52 0.00316 -0.00549 0.000001000.00000 79 A53 -0.08580 0.00369 0.000001000.00000 80 D1 0.02492 -0.05234 0.000001000.00000 81 D2 0.07785 -0.07666 0.000001000.00000 82 D3 0.13766 -0.13582 0.000001000.00000 83 D4 0.19058 -0.16014 0.000001000.00000 84 D5 -0.04250 0.04592 0.000001000.00000 85 D6 0.01043 0.02160 0.000001000.00000 86 D7 -0.01544 0.03219 0.000001000.00000 87 D8 -0.01676 0.00636 0.000001000.00000 88 D9 -0.00986 0.03423 0.000001000.00000 89 D10 0.00319 0.02299 0.000001000.00000 90 D11 0.00188 -0.00285 0.000001000.00000 91 D12 0.00877 0.02502 0.000001000.00000 92 D13 -0.01221 0.02579 0.000001000.00000 93 D14 -0.01352 -0.00004 0.000001000.00000 94 D15 -0.00662 0.02782 0.000001000.00000 95 D16 -0.17194 0.12051 0.000001000.00000 96 D17 -0.19091 0.06622 0.000001000.00000 97 D18 -0.17693 0.09920 0.000001000.00000 98 D19 -0.06908 0.01217 0.000001000.00000 99 D20 -0.08806 -0.04212 0.000001000.00000 100 D21 -0.07408 -0.00914 0.000001000.00000 101 D22 0.00173 -0.05423 0.000001000.00000 102 D23 -0.01724 -0.10852 0.000001000.00000 103 D24 -0.00327 -0.07554 0.000001000.00000 104 D25 0.02342 0.03264 0.000001000.00000 105 D26 0.06632 0.00441 0.000001000.00000 106 D27 -0.02638 0.05463 0.000001000.00000 107 D28 0.01652 0.02639 0.000001000.00000 108 D29 -0.05555 0.04194 0.000001000.00000 109 D30 -0.13677 0.08823 0.000001000.00000 110 D31 0.02820 -0.04706 0.000001000.00000 111 D32 -0.10163 0.07055 0.000001000.00000 112 D33 -0.18285 0.11684 0.000001000.00000 113 D34 -0.01788 -0.01844 0.000001000.00000 114 D35 -0.01395 0.03141 0.000001000.00000 115 D36 0.00002 0.01961 0.000001000.00000 116 D37 -0.00862 0.03556 0.000001000.00000 117 D38 -0.03206 0.03910 0.000001000.00000 118 D39 -0.01809 0.02729 0.000001000.00000 119 D40 -0.02673 0.04325 0.000001000.00000 120 D41 -0.01779 0.04487 0.000001000.00000 121 D42 -0.00381 0.03307 0.000001000.00000 122 D43 -0.01245 0.04902 0.000001000.00000 123 D44 0.08640 -0.09209 0.000001000.00000 124 D45 0.08109 -0.06550 0.000001000.00000 125 D46 0.08624 -0.07803 0.000001000.00000 126 D47 -0.00438 -0.04647 0.000001000.00000 127 D48 -0.00969 -0.01988 0.000001000.00000 128 D49 -0.00453 -0.03242 0.000001000.00000 129 D50 -0.07398 0.03231 0.000001000.00000 130 D51 -0.07930 0.05890 0.000001000.00000 131 D52 -0.07414 0.04636 0.000001000.00000 132 D53 0.04805 -0.00010 0.000001000.00000 133 D54 0.05215 0.02134 0.000001000.00000 134 D55 0.00958 0.01728 0.000001000.00000 135 D56 0.01368 0.03872 0.000001000.00000 136 D57 0.18901 -0.08465 0.000001000.00000 137 D58 0.19311 -0.06320 0.000001000.00000 138 D59 0.00993 -0.03025 0.000001000.00000 139 D60 -0.04758 0.08095 0.000001000.00000 140 D61 0.13946 -0.12962 0.000001000.00000 141 D62 0.05618 -0.09877 0.000001000.00000 142 D63 -0.00133 0.01244 0.000001000.00000 143 D64 0.18571 -0.19814 0.000001000.00000 144 D65 -0.12722 0.00446 0.000001000.00000 145 D66 -0.18473 0.11566 0.000001000.00000 146 D67 0.00230 -0.09492 0.000001000.00000 147 D68 -0.01298 -0.04387 0.000001000.00000 148 D69 -0.01670 -0.06338 0.000001000.00000 149 D70 0.01173 0.05067 0.000001000.00000 150 D71 0.01845 0.05834 0.000001000.00000 151 D72 0.04871 -0.02391 0.000001000.00000 152 D73 -0.01421 0.03333 0.000001000.00000 153 D74 -0.00759 -0.03847 0.000001000.00000 154 D75 -0.19033 0.15195 0.000001000.00000 155 D76 -0.02193 0.02437 0.000001000.00000 156 D77 -0.01530 -0.04744 0.000001000.00000 157 D78 -0.19805 0.14298 0.000001000.00000 158 D79 0.05031 -0.03876 0.000001000.00000 159 D80 -0.13243 0.15166 0.000001000.00000 160 D81 -0.09499 -0.03602 0.000001000.00000 161 D82 -0.11177 -0.02029 0.000001000.00000 162 D83 -0.10900 -0.03355 0.000001000.00000 163 D84 0.05912 -0.00839 0.000001000.00000 164 D85 0.07210 -0.03642 0.000001000.00000 165 D86 0.06528 -0.02515 0.000001000.00000 166 D87 0.03631 0.02379 0.000001000.00000 167 D88 0.04930 -0.00424 0.000001000.00000 168 D89 0.04247 0.00702 0.000001000.00000 169 D90 0.04847 0.00009 0.000001000.00000 170 D91 0.06146 -0.02794 0.000001000.00000 171 D92 0.05463 -0.01667 0.000001000.00000 172 D93 0.03648 0.09227 0.000001000.00000 173 D94 0.05415 0.05180 0.000001000.00000 174 D95 0.04135 0.07435 0.000001000.00000 RFO step: Lambda0=2.848159554D-08 Lambda=-5.56811174D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173580 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58907 0.00003 0.00000 0.00001 0.00001 2.58908 R2 4.27136 -0.00004 0.00000 0.00044 0.00044 4.27180 R3 2.87031 -0.00001 0.00000 -0.00013 -0.00013 2.87017 R4 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R5 2.64104 -0.00003 0.00000 -0.00003 -0.00003 2.64101 R6 2.02796 0.00000 0.00000 0.00000 0.00000 2.02795 R7 2.58904 0.00000 0.00000 -0.00008 -0.00008 2.58895 R8 2.02795 0.00000 0.00000 0.00000 0.00000 2.02796 R9 4.27214 -0.00001 0.00000 -0.00020 -0.00020 4.27194 R10 2.86998 0.00002 0.00000 0.00013 0.00013 2.87011 R11 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02952 R12 2.79963 -0.00003 0.00000 -0.00014 -0.00014 2.79950 R13 2.59493 0.00001 0.00000 -0.00002 -0.00002 2.59492 R14 2.00933 0.00001 0.00000 0.00005 0.00005 2.00937 R15 2.63722 0.00000 0.00000 -0.00007 -0.00007 2.63715 R16 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R17 2.63732 -0.00004 0.00000 -0.00012 -0.00012 2.63719 R18 2.79950 -0.00001 0.00000 0.00006 0.00006 2.79956 R19 2.25091 0.00003 0.00000 0.00006 0.00006 2.25097 R20 4.58529 -0.00003 0.00000 0.00014 0.00014 4.58543 R21 2.00939 0.00000 0.00000 -0.00003 -0.00003 2.00936 R22 2.94579 -0.00001 0.00000 -0.00001 -0.00001 2.94577 R23 2.03887 0.00001 0.00000 0.00006 0.00006 2.03893 R24 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04991 R25 2.03899 0.00000 0.00000 -0.00004 -0.00004 2.03895 R26 2.04992 0.00000 0.00000 0.00002 0.00002 2.04994 A1 1.64386 -0.00001 0.00000 0.00013 0.00013 1.64400 A2 2.08738 0.00001 0.00000 -0.00006 -0.00006 2.08732 A3 2.09542 0.00000 0.00000 0.00012 0.00012 2.09554 A4 1.72157 0.00001 0.00000 -0.00020 -0.00020 1.72136 A5 1.71389 0.00000 0.00000 -0.00013 -0.00013 1.71376 A6 2.02424 0.00000 0.00000 0.00002 0.00002 2.02426 A7 2.07674 0.00001 0.00000 0.00000 0.00000 2.07674 A8 2.09581 0.00000 0.00000 0.00007 0.00007 2.09588 A9 2.08352 0.00000 0.00000 -0.00003 -0.00003 2.08350 A10 2.07679 -0.00001 0.00000 0.00000 0.00000 2.07679 A11 2.08352 0.00000 0.00000 0.00002 0.00002 2.08354 A12 2.09589 0.00000 0.00000 -0.00013 -0.00013 2.09576 A13 1.64404 0.00001 0.00000 -0.00005 -0.00005 1.64399 A14 2.08733 0.00000 0.00000 0.00019 0.00019 2.08752 A15 2.09542 0.00000 0.00000 -0.00009 -0.00009 2.09533 A16 1.72115 0.00000 0.00000 -0.00005 -0.00005 1.72109 A17 1.71394 0.00000 0.00000 -0.00014 -0.00014 1.71380 A18 2.02435 0.00000 0.00000 0.00001 0.00001 2.02436 A19 1.68171 0.00002 0.00000 -0.00054 -0.00054 1.68117 A20 1.87491 -0.00001 0.00000 -0.00034 -0.00034 1.87457 A21 1.57848 0.00001 0.00000 0.00086 0.00086 1.57934 A22 1.88494 0.00000 0.00000 0.00008 0.00008 1.88501 A23 2.08985 0.00000 0.00000 -0.00018 -0.00018 2.08967 A24 2.20953 0.00000 0.00000 0.00005 0.00004 2.20958 A25 1.86176 0.00000 0.00000 0.00000 0.00000 1.86176 A26 2.28816 0.00000 0.00000 -0.00004 -0.00004 2.28812 A27 2.13309 0.00000 0.00000 0.00004 0.00004 2.13313 A28 1.92320 0.00001 0.00000 0.00008 0.00008 1.92328 A29 1.86161 0.00000 0.00000 0.00006 0.00006 1.86167 A30 2.13327 -0.00001 0.00000 -0.00014 -0.00014 2.13313 A31 1.45479 0.00002 0.00000 0.00402 0.00402 1.45881 A32 2.28813 0.00001 0.00000 0.00007 0.00007 2.28821 A33 1.66848 0.00001 0.00000 0.00047 0.00047 1.66895 A34 1.56090 -0.00003 0.00000 -0.00381 -0.00381 1.55709 A35 1.87426 0.00001 0.00000 0.00032 0.00032 1.87458 A36 1.68094 -0.00001 0.00000 0.00033 0.00032 1.68127 A37 1.58027 0.00000 0.00000 -0.00095 -0.00095 1.57932 A38 1.88517 0.00000 0.00000 -0.00008 -0.00008 1.88510 A39 2.20944 0.00000 0.00000 0.00002 0.00002 2.20946 A40 2.08940 0.00000 0.00000 0.00026 0.00026 2.08967 A41 1.96509 -0.00001 0.00000 -0.00004 -0.00004 1.96505 A42 1.94496 -0.00001 0.00000 -0.00050 -0.00050 1.94446 A43 1.84969 0.00001 0.00000 -0.00001 -0.00001 1.84968 A44 1.94832 0.00002 0.00000 0.00069 0.00069 1.94901 A45 1.89410 0.00000 0.00000 -0.00009 -0.00009 1.89401 A46 1.85475 -0.00001 0.00000 -0.00008 -0.00008 1.85467 A47 1.96496 0.00001 0.00000 0.00003 0.00003 1.96499 A48 1.94427 0.00000 0.00000 0.00017 0.00017 1.94444 A49 1.84993 0.00000 0.00000 0.00000 0.00000 1.84993 A50 1.94899 0.00000 0.00000 -0.00001 0.00000 1.94899 A51 1.89422 0.00000 0.00000 -0.00015 -0.00015 1.89406 A52 1.85453 0.00000 0.00000 -0.00005 -0.00005 1.85448 A53 1.85312 -0.00001 0.00000 -0.00097 -0.00097 1.85215 D1 -1.17716 -0.00001 0.00000 -0.00017 -0.00017 -1.17733 D2 1.71488 0.00000 0.00000 0.00005 0.00005 1.71494 D3 0.61010 0.00000 0.00000 -0.00034 -0.00034 0.60976 D4 -2.78104 0.00000 0.00000 -0.00012 -0.00012 -2.78116 D5 -2.95705 0.00000 0.00000 -0.00012 -0.00012 -2.95717 D6 -0.06500 0.00000 0.00000 0.00010 0.00010 -0.06490 D7 1.01149 0.00001 0.00000 -0.00213 -0.00213 1.00936 D8 2.95124 0.00000 0.00000 -0.00202 -0.00202 2.94922 D9 -1.23783 0.00001 0.00000 -0.00185 -0.00185 -1.23968 D10 -1.09686 0.00000 0.00000 -0.00206 -0.00206 -1.09892 D11 0.84289 0.00000 0.00000 -0.00195 -0.00195 0.84094 D12 2.93701 0.00000 0.00000 -0.00178 -0.00178 2.93523 D13 3.12675 0.00000 0.00000 -0.00201 -0.00201 3.12474 D14 -1.21669 0.00000 0.00000 -0.00189 -0.00189 -1.21858 D15 0.87743 0.00000 0.00000 -0.00172 -0.00172 0.87571 D16 -0.57255 0.00000 0.00000 -0.00143 -0.00143 -0.57397 D17 -2.77727 -0.00001 0.00000 -0.00192 -0.00192 -2.77919 D18 1.49559 0.00000 0.00000 -0.00157 -0.00157 1.49402 D19 1.17032 0.00000 0.00000 -0.00141 -0.00141 1.16891 D20 -1.03441 -0.00001 0.00000 -0.00190 -0.00190 -1.03631 D21 -3.04473 0.00000 0.00000 -0.00155 -0.00155 -3.04628 D22 2.97781 0.00000 0.00000 -0.00166 -0.00166 2.97615 D23 0.77309 -0.00001 0.00000 -0.00215 -0.00215 0.77093 D24 -1.23724 0.00000 0.00000 -0.00180 -0.00180 -1.23904 D25 -0.00092 0.00001 0.00000 0.00115 0.00115 0.00023 D26 2.89351 0.00001 0.00000 0.00066 0.00066 2.89417 D27 -2.89474 0.00001 0.00000 0.00092 0.00092 -2.89383 D28 -0.00032 0.00000 0.00000 0.00043 0.00043 0.00011 D29 1.17724 -0.00001 0.00000 -0.00019 -0.00019 1.17705 D30 -0.60963 -0.00001 0.00000 -0.00014 -0.00014 -0.60977 D31 2.95729 0.00000 0.00000 -0.00041 -0.00041 2.95688 D32 -1.71540 0.00000 0.00000 0.00028 0.00028 -1.71512 D33 2.78092 0.00000 0.00000 0.00033 0.00033 2.78125 D34 0.06465 0.00000 0.00000 0.00006 0.00006 0.06472 D35 -2.94753 0.00000 0.00000 -0.00190 -0.00189 -2.94943 D36 -1.00759 0.00000 0.00000 -0.00210 -0.00210 -1.00969 D37 1.24126 0.00000 0.00000 -0.00179 -0.00179 1.23947 D38 -0.83927 0.00000 0.00000 -0.00172 -0.00172 -0.84099 D39 1.10068 0.00000 0.00000 -0.00193 -0.00193 1.09875 D40 -2.93365 0.00000 0.00000 -0.00162 -0.00162 -2.93527 D41 1.22034 0.00000 0.00000 -0.00177 -0.00176 1.21858 D42 -3.12290 0.00000 0.00000 -0.00197 -0.00197 -3.12488 D43 -0.87405 0.00000 0.00000 -0.00166 -0.00166 -0.87571 D44 0.57456 0.00000 0.00000 -0.00162 -0.00162 0.57294 D45 2.77953 0.00001 0.00000 -0.00146 -0.00146 2.77806 D46 -1.49380 0.00001 0.00000 -0.00144 -0.00144 -1.49524 D47 -1.16825 0.00000 0.00000 -0.00158 -0.00158 -1.16983 D48 1.03672 0.00000 0.00000 -0.00142 -0.00142 1.03530 D49 3.04658 0.00000 0.00000 -0.00140 -0.00140 3.04518 D50 -2.97560 0.00000 0.00000 -0.00139 -0.00139 -2.97699 D51 -0.77063 0.00000 0.00000 -0.00123 -0.00123 -0.77187 D52 1.23923 0.00000 0.00000 -0.00121 -0.00121 1.23801 D53 1.86129 0.00000 0.00000 -0.00096 -0.00096 1.86033 D54 -1.26030 0.00000 0.00000 -0.00083 -0.00083 -1.26113 D55 -0.07027 0.00000 0.00000 -0.00040 -0.00040 -0.07067 D56 3.09132 0.00001 0.00000 -0.00026 -0.00026 3.09106 D57 -2.77850 0.00001 0.00000 -0.00030 -0.00030 -2.77881 D58 0.38309 0.00002 0.00000 -0.00017 -0.00017 0.38292 D59 -0.00219 -0.00001 0.00000 0.00239 0.00239 0.00020 D60 -1.79782 -0.00001 0.00000 0.00193 0.00193 -1.79589 D61 1.81597 -0.00001 0.00000 0.00139 0.00139 1.81736 D62 1.79448 0.00000 0.00000 0.00167 0.00167 1.79615 D63 -0.00115 0.00000 0.00000 0.00121 0.00121 0.00005 D64 -2.67055 0.00000 0.00000 0.00067 0.00067 -2.66988 D65 -1.81853 -0.00001 0.00000 0.00150 0.00150 -1.81704 D66 2.66902 0.00000 0.00000 0.00103 0.00103 2.67006 D67 -0.00037 -0.00001 0.00000 0.00049 0.00049 0.00012 D68 0.11820 -0.00001 0.00000 -0.00063 -0.00063 0.11757 D69 -3.04120 -0.00001 0.00000 -0.00075 -0.00075 -3.04195 D70 -0.11888 0.00001 0.00000 0.00134 0.00134 -0.11754 D71 3.04039 0.00001 0.00000 0.00162 0.00162 3.04201 D72 -1.75734 -0.00001 0.00000 -0.00032 -0.00032 -1.75766 D73 -1.85845 -0.00002 0.00000 -0.00204 -0.00204 -1.86049 D74 0.07217 -0.00001 0.00000 -0.00159 -0.00159 0.07058 D75 2.77978 -0.00001 0.00000 -0.00116 -0.00116 2.77862 D76 1.26330 -0.00002 0.00000 -0.00235 -0.00235 1.26095 D77 -3.08927 -0.00001 0.00000 -0.00190 -0.00190 -3.09117 D78 -0.38166 -0.00001 0.00000 -0.00147 -0.00148 -0.38313 D79 1.55076 0.00001 0.00000 0.00276 0.00276 1.55353 D80 -2.02481 0.00001 0.00000 0.00319 0.00319 -2.02162 D81 1.77261 -0.00001 0.00000 -0.00407 -0.00407 1.76854 D82 -0.08056 -0.00001 0.00000 -0.00437 -0.00437 -0.08493 D83 -2.37163 -0.00002 0.00000 -0.00401 -0.00402 -2.37564 D84 -0.00148 0.00000 0.00000 0.00221 0.00221 0.00073 D85 -2.20391 0.00000 0.00000 0.00197 0.00197 -2.20195 D86 2.04072 0.00000 0.00000 0.00213 0.00213 2.04285 D87 2.20143 0.00000 0.00000 0.00206 0.00206 2.20349 D88 -0.00100 0.00000 0.00000 0.00182 0.00182 0.00082 D89 -2.03955 0.00000 0.00000 0.00198 0.00198 -2.03757 D90 -2.04339 0.00000 0.00000 0.00231 0.00231 -2.04108 D91 2.03736 0.00000 0.00000 0.00206 0.00206 2.03943 D92 -0.00119 0.00000 0.00000 0.00222 0.00222 0.00104 D93 0.77100 0.00000 0.00000 0.00330 0.00330 0.77430 D94 -1.44291 0.00001 0.00000 0.00321 0.00321 -1.43970 D95 2.77820 0.00000 0.00000 0.00299 0.00299 2.78119 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007147 0.001800 NO RMS Displacement 0.001736 0.001200 NO Predicted change in Energy=-2.640579D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422104 0.762502 -0.552192 2 6 0 0.030443 0.108687 0.586337 3 6 0 -0.068465 -1.285235 0.566886 4 6 0 0.229451 -1.955983 -0.589957 5 6 0 2.428089 -1.434723 -0.521768 6 6 0 2.748117 -1.897635 -1.892142 7 8 0 2.936150 -0.752829 -2.667730 8 6 0 2.909787 0.385466 -1.860805 9 6 0 2.525116 -0.065113 -0.502960 10 6 0 -0.001981 0.226472 -1.908534 11 6 0 -0.111604 -1.328354 -1.930297 12 1 0 0.667928 1.807313 -0.515110 13 1 0 0.025789 0.623669 1.527835 14 1 0 -0.147733 -1.820372 1.493704 15 1 0 0.325430 -3.025634 -0.582018 16 1 0 2.567580 -2.091541 0.302713 17 8 0 2.831513 -2.994723 -2.348563 18 8 0 3.147745 1.471911 -2.287279 19 1 0 2.754304 0.542602 0.338928 20 1 0 0.640429 0.591630 -2.694735 21 1 0 -0.984623 0.643874 -2.100637 22 1 0 0.475427 -1.758017 -2.727136 23 1 0 -1.142500 -1.598320 -2.133069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370080 0.000000 3 C 2.384579 1.397562 0.000000 4 C 2.725565 2.384562 1.370016 0.000000 5 C 2.975349 3.059202 2.727691 2.260613 0.000000 6 C 3.779171 4.189742 3.788798 2.835977 1.481429 7 O 3.618309 4.446829 4.446786 3.618139 2.308302 8 C 2.836052 3.788896 4.189858 3.779105 2.310442 9 C 2.260538 2.727667 3.059401 2.975405 1.373171 10 C 1.518829 2.497861 2.901272 2.560335 3.253910 11 C 2.560409 2.901502 2.497928 1.518798 2.906082 12 H 1.073981 2.122476 3.358101 3.789494 3.689039 13 H 2.121992 1.073147 2.139210 3.343819 3.769468 14 H 3.343896 2.139236 1.073148 2.121863 3.293283 15 H 3.789486 3.357981 2.122292 1.073977 2.637386 16 H 3.671443 3.370239 2.769233 2.506408 1.063314 17 O 4.811335 5.107914 4.453321 3.307930 2.435884 18 O 3.308007 4.453495 5.108045 4.811216 3.476126 19 H 2.506314 2.769280 3.370605 3.671599 2.181061 20 H 2.160406 3.372055 3.829272 3.330064 3.467510 21 H 2.095384 2.921748 3.417087 3.242743 4.296510 22 H 3.329601 3.829060 3.371932 2.160377 2.963285 23 H 3.243553 3.418309 2.922555 2.095559 3.920735 6 7 8 9 10 6 C 0.000000 7 O 1.395518 0.000000 8 C 2.289033 1.395543 0.000000 9 C 2.310344 2.308274 1.481464 0.000000 10 C 3.474930 3.188733 2.916496 2.906352 0.000000 11 C 2.916083 3.188078 3.474307 3.253515 1.558837 12 H 4.466548 4.041402 2.976319 2.637286 2.211214 13 H 5.046215 5.288450 4.456126 3.293203 3.459360 14 H 4.455993 5.288432 5.046472 3.769844 3.973165 15 H 2.976276 4.041249 4.466520 3.689113 3.527468 16 H 2.210788 3.278951 3.306582 2.181129 4.106756 17 O 1.191166 2.266915 3.416096 3.476024 4.312587 18 O 3.416091 2.266933 1.191162 2.435961 3.408129 19 H 3.306428 3.278902 2.210813 1.063306 3.570453 20 H 3.359010 2.660570 2.426505 2.964327 1.078955 21 H 4.520629 4.200576 3.910335 3.920906 1.084764 22 H 2.425248 2.658775 3.357254 3.466137 2.199141 23 H 3.909545 4.199536 4.520018 4.296439 2.163577 11 12 13 14 15 11 C 0.000000 12 H 3.527440 0.000000 13 H 3.973405 2.446831 0.000000 14 H 3.459360 4.226197 2.450431 0.000000 15 H 2.211247 4.845530 4.225952 2.446459 0.000000 16 H 3.570269 4.413455 3.915864 2.977402 2.585056 17 O 3.407883 5.576935 5.999275 5.001802 3.066283 18 O 4.311876 3.066361 5.002121 5.999595 5.576853 19 H 4.106493 2.584926 2.977392 3.916500 4.413601 20 H 2.199149 2.495878 4.267190 4.897140 4.200880 21 H 2.163529 2.568737 3.766583 4.437587 4.181833 22 H 1.078966 4.200202 4.896874 4.267049 2.496174 23 H 1.084779 4.182556 4.438958 3.767274 2.568619 16 17 18 19 20 16 H 0.000000 17 O 2.813301 0.000000 18 O 4.443292 4.478234 0.000000 19 H 2.641001 4.443111 2.813427 0.000000 20 H 4.460719 4.216943 2.688411 3.697835 0.000000 21 H 5.086918 5.278612 4.218643 4.465569 1.731033 22 H 3.697070 2.687731 4.215115 4.459470 2.355656 23 H 4.465535 4.217720 5.277907 5.087180 2.879268 21 22 23 21 H 0.000000 22 H 2.879814 0.000000 23 H 2.247979 1.730927 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372613 1.362737 0.106848 2 6 0 2.297819 0.698486 -0.654654 3 6 0 2.297748 -0.699076 -0.654251 4 6 0 1.372367 -1.362828 0.107357 5 6 0 -0.385896 -0.686644 -1.142306 6 6 0 -1.437875 -1.144451 -0.205084 7 8 0 -1.967084 0.000084 0.392785 8 6 0 -1.437774 1.144581 -0.205125 9 6 0 -0.385866 0.686526 -1.142362 10 6 0 0.941647 0.779618 1.441419 11 6 0 0.940948 -0.779219 1.441534 12 1 0 1.242850 2.422714 -0.007367 13 1 0 2.852199 1.224656 -1.407949 14 1 0 2.852144 -1.225775 -1.407166 15 1 0 1.242542 -2.422815 -0.006653 16 1 0 -0.076070 -1.320650 -1.937718 17 8 0 -1.817213 -2.239033 0.072170 18 8 0 -1.816982 2.239201 0.072139 19 1 0 -0.076083 1.320351 -1.937925 20 1 0 -0.010041 1.178487 1.756598 21 1 0 1.670723 1.123888 2.167118 22 1 0 -0.011373 -1.177169 1.756000 23 1 0 1.668959 -1.124090 2.168038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022792 0.9009222 0.6866070 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2964644638 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000855 0.000046 0.001059 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591222 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022110 -0.000016523 0.000006702 2 6 0.000002709 0.000011683 -0.000008160 3 6 0.000004474 0.000026865 0.000042099 4 6 0.000028614 -0.000028341 -0.000032961 5 6 -0.000018736 0.000008960 -0.000023677 6 6 0.000011335 -0.000011207 0.000008582 7 8 0.000009594 0.000010770 0.000006460 8 6 -0.000012715 -0.000034195 0.000003684 9 6 -0.000028635 0.000010359 0.000009828 10 6 -0.000012428 -0.000015538 0.000029536 11 6 -0.000001840 0.000006158 -0.000015380 12 1 -0.000007349 -0.000002282 0.000010585 13 1 -0.000004994 0.000005901 -0.000002254 14 1 -0.000003112 0.000004939 0.000004082 15 1 -0.000006666 -0.000002951 -0.000013350 16 1 0.000010219 0.000009024 0.000001407 17 8 -0.000004541 -0.000004316 -0.000008692 18 8 -0.000006858 0.000002979 0.000001890 19 1 0.000007473 0.000003198 0.000003432 20 1 0.000011160 0.000009441 -0.000013948 21 1 0.000001339 0.000009487 -0.000016762 22 1 -0.000004981 -0.000003410 -0.000004686 23 1 0.000003829 -0.000000999 0.000011584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042099 RMS 0.000014076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052048 RMS 0.000006320 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 23 24 25 26 27 28 30 31 32 33 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02492 0.00059 0.00312 0.01103 0.01278 Eigenvalues --- 0.01606 0.01835 0.02052 0.02407 0.02523 Eigenvalues --- 0.02920 0.02993 0.03358 0.03702 0.04029 Eigenvalues --- 0.04332 0.04460 0.04996 0.05141 0.05524 Eigenvalues --- 0.05994 0.06458 0.07110 0.07269 0.07472 Eigenvalues --- 0.07891 0.08885 0.09244 0.09441 0.10106 Eigenvalues --- 0.10740 0.11801 0.12302 0.13907 0.15368 Eigenvalues --- 0.15765 0.17699 0.19171 0.22122 0.23193 Eigenvalues --- 0.24501 0.26136 0.27500 0.29740 0.30561 Eigenvalues --- 0.34195 0.35417 0.35648 0.35731 0.36422 Eigenvalues --- 0.36431 0.36877 0.36969 0.36975 0.37042 Eigenvalues --- 0.38708 0.40207 0.41907 0.43534 0.44200 Eigenvalues --- 0.46107 1.11246 1.114711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 R20 D64 D4 1 0.57164 0.38526 0.20881 -0.19932 -0.16136 D75 D78 D80 D3 D61 1 0.15790 0.15174 0.14297 -0.13659 -0.13377 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07371 -0.07402 -0.00002 -0.02492 2 R2 -0.29191 0.57164 0.00000 0.00059 3 R3 0.01630 -0.02433 -0.00001 0.00312 4 R4 0.00276 0.00100 0.00001 0.01103 5 R5 -0.04689 0.07833 0.00000 0.01278 6 R6 -0.00083 0.00044 0.00000 0.01606 7 R7 0.07224 -0.08620 0.00000 0.01835 8 R8 -0.00082 0.00068 0.00000 0.02052 9 R9 -0.32968 0.38526 0.00000 0.02407 10 R10 0.02034 -0.00572 -0.00001 0.02523 11 R11 0.00275 -0.00124 0.00000 0.02920 12 R12 0.00515 0.00709 0.00000 0.02993 13 R13 0.07754 -0.06840 0.00000 0.03358 14 R14 0.00783 -0.00135 0.00000 0.03702 15 R15 -0.01200 -0.01339 0.00000 0.04029 16 R16 -0.00014 0.00164 0.00000 0.04332 17 R17 -0.00111 0.01484 0.00000 0.04460 18 R18 0.01088 -0.02691 0.00000 0.04996 19 R19 -0.00010 0.00251 0.00000 0.05141 20 R20 0.23360 0.20881 -0.00001 0.05524 21 R21 0.00783 -0.00652 0.00000 0.05994 22 R22 0.00938 0.01756 0.00000 0.06458 23 R23 0.01121 0.00786 -0.00001 0.07110 24 R24 -0.00135 0.00160 0.00000 0.07269 25 R25 0.00137 -0.00100 0.00000 0.07472 26 R26 -0.00202 0.00041 -0.00001 0.07891 27 A1 0.05894 -0.08215 0.00001 0.08885 28 A2 -0.04346 0.03219 0.00001 0.09244 29 A3 -0.01405 0.01752 0.00000 0.09441 30 A4 0.07384 -0.03538 -0.00001 0.10106 31 A5 0.02955 -0.04329 -0.00001 0.10740 32 A6 -0.00954 0.01697 0.00001 0.11801 33 A7 -0.01688 0.02425 -0.00001 0.12302 34 A8 0.00427 -0.00710 -0.00002 0.13907 35 A9 0.02360 -0.02195 -0.00001 0.15368 36 A10 -0.01889 0.01473 0.00000 0.15765 37 A11 0.02422 -0.01008 0.00000 0.17699 38 A12 0.00414 -0.01073 -0.00001 0.19171 39 A13 0.06292 -0.02851 0.00000 0.22122 40 A14 -0.03872 0.01779 -0.00002 0.23193 41 A15 -0.01632 0.00321 0.00001 0.24501 42 A16 0.04404 -0.02772 0.00000 0.26136 43 A17 0.04176 -0.06108 0.00001 0.27500 44 A18 -0.00653 0.02702 0.00000 0.29740 45 A19 0.03407 -0.06494 0.00001 0.30561 46 A20 0.02446 0.00878 0.00000 0.34195 47 A21 0.10726 -0.04530 -0.00001 0.35417 48 A22 -0.00443 0.00974 0.00000 0.35648 49 A23 -0.02189 0.00791 0.00001 0.35731 50 A24 -0.05466 0.02878 0.00000 0.36422 51 A25 0.00262 -0.00996 0.00000 0.36431 52 A26 -0.00398 -0.01071 0.00000 0.36877 53 A27 0.00129 0.02026 0.00000 0.36969 54 A28 0.01740 -0.00459 0.00000 0.36975 55 A29 0.00694 -0.00609 0.00000 0.37042 56 A30 -0.00981 -0.00924 0.00006 0.38708 57 A31 0.06937 -0.03221 0.00000 0.40207 58 A32 0.00274 0.01523 0.00001 0.41907 59 A33 -0.05457 0.06583 0.00000 0.43534 60 A34 -0.01288 -0.03864 -0.00001 0.44200 61 A35 -0.01189 -0.04039 -0.00002 0.46107 62 A36 0.06282 -0.08298 0.00000 1.11246 63 A37 0.12226 -0.06070 0.00001 1.11471 64 A38 -0.02073 0.01609 0.000001000.00000 65 A39 -0.04856 0.03035 0.000001000.00000 66 A40 -0.01389 0.04039 0.000001000.00000 67 A41 -0.02164 0.01119 0.000001000.00000 68 A42 -0.03173 -0.00446 0.000001000.00000 69 A43 0.02192 0.00004 0.000001000.00000 70 A44 0.04588 0.03488 0.000001000.00000 71 A45 -0.00560 -0.02127 0.000001000.00000 72 A46 -0.00883 -0.02551 0.000001000.00000 73 A47 -0.00880 0.02012 0.000001000.00000 74 A48 -0.00818 0.00490 0.000001000.00000 75 A49 0.00969 -0.01572 0.000001000.00000 76 A50 0.00611 0.00426 0.000001000.00000 77 A51 -0.00086 -0.01043 0.000001000.00000 78 A52 0.00318 -0.00647 0.000001000.00000 79 A53 -0.08562 0.00765 0.000001000.00000 80 D1 0.02507 -0.05263 0.000001000.00000 81 D2 0.07809 -0.07740 0.000001000.00000 82 D3 0.13779 -0.13659 0.000001000.00000 83 D4 0.19081 -0.16136 0.000001000.00000 84 D5 -0.04259 0.04455 0.000001000.00000 85 D6 0.01043 0.01977 0.000001000.00000 86 D7 -0.01508 0.03408 0.000001000.00000 87 D8 -0.01642 0.01023 0.000001000.00000 88 D9 -0.00953 0.03678 0.000001000.00000 89 D10 0.00357 0.02536 0.000001000.00000 90 D11 0.00224 0.00151 0.000001000.00000 91 D12 0.00912 0.02806 0.000001000.00000 92 D13 -0.01184 0.02708 0.000001000.00000 93 D14 -0.01317 0.00324 0.000001000.00000 94 D15 -0.00629 0.02978 0.000001000.00000 95 D16 -0.17174 0.12508 0.000001000.00000 96 D17 -0.19061 0.07297 0.000001000.00000 97 D18 -0.17670 0.10542 0.000001000.00000 98 D19 -0.06882 0.01515 0.000001000.00000 99 D20 -0.08769 -0.03696 0.000001000.00000 100 D21 -0.07378 -0.00451 0.000001000.00000 101 D22 0.00214 -0.04883 0.000001000.00000 102 D23 -0.01673 -0.10094 0.000001000.00000 103 D24 -0.00282 -0.06849 0.000001000.00000 104 D25 0.02321 0.03138 0.000001000.00000 105 D26 0.06631 0.00259 0.000001000.00000 106 D27 -0.02668 0.05389 0.000001000.00000 107 D28 0.01642 0.02510 0.000001000.00000 108 D29 -0.05557 0.04251 0.000001000.00000 109 D30 -0.13686 0.08836 0.000001000.00000 110 D31 0.02834 -0.04575 0.000001000.00000 111 D32 -0.10185 0.07138 0.000001000.00000 112 D33 -0.18314 0.11723 0.000001000.00000 113 D34 -0.01794 -0.01688 0.000001000.00000 114 D35 -0.01363 0.03338 0.000001000.00000 115 D36 0.00039 0.02136 0.000001000.00000 116 D37 -0.00831 0.03622 0.000001000.00000 117 D38 -0.03179 0.04051 0.000001000.00000 118 D39 -0.01778 0.02848 0.000001000.00000 119 D40 -0.02648 0.04334 0.000001000.00000 120 D41 -0.01750 0.04671 0.000001000.00000 121 D42 -0.00348 0.03469 0.000001000.00000 122 D43 -0.01218 0.04955 0.000001000.00000 123 D44 0.08681 -0.08844 0.000001000.00000 124 D45 0.08144 -0.06283 0.000001000.00000 125 D46 0.08661 -0.07698 0.000001000.00000 126 D47 -0.00407 -0.04265 0.000001000.00000 127 D48 -0.00944 -0.01704 0.000001000.00000 128 D49 -0.00426 -0.03118 0.000001000.00000 129 D50 -0.07381 0.03485 0.000001000.00000 130 D51 -0.07917 0.06046 0.000001000.00000 131 D52 -0.07400 0.04631 0.000001000.00000 132 D53 0.04821 0.00549 0.000001000.00000 133 D54 0.05234 0.02909 0.000001000.00000 134 D55 0.00965 0.01893 0.000001000.00000 135 D56 0.01378 0.04253 0.000001000.00000 136 D57 0.18925 -0.08364 0.000001000.00000 137 D58 0.19338 -0.06004 0.000001000.00000 138 D59 0.00961 -0.03345 0.000001000.00000 139 D60 -0.04795 0.06978 0.000001000.00000 140 D61 0.13935 -0.13377 0.000001000.00000 141 D62 0.05604 -0.09900 0.000001000.00000 142 D63 -0.00152 0.00424 0.000001000.00000 143 D64 0.18578 -0.19932 0.000001000.00000 144 D65 -0.12754 0.00543 0.000001000.00000 145 D66 -0.18510 0.10867 0.000001000.00000 146 D67 0.00221 -0.09489 0.000001000.00000 147 D68 -0.01289 -0.03792 0.000001000.00000 148 D69 -0.01665 -0.05933 0.000001000.00000 149 D70 0.01156 0.03988 0.000001000.00000 150 D71 0.01827 0.04502 0.000001000.00000 151 D72 0.04911 -0.02025 0.000001000.00000 152 D73 -0.01397 0.04538 0.000001000.00000 153 D74 -0.00734 -0.02661 0.000001000.00000 154 D75 -0.19036 0.15790 0.000001000.00000 155 D76 -0.02167 0.03921 0.000001000.00000 156 D77 -0.01505 -0.03277 0.000001000.00000 157 D78 -0.19806 0.15174 0.000001000.00000 158 D79 0.04982 -0.04154 0.000001000.00000 159 D80 -0.13320 0.14297 0.000001000.00000 160 D81 -0.09405 -0.02903 0.000001000.00000 161 D82 -0.11072 -0.01481 0.000001000.00000 162 D83 -0.10823 -0.03003 0.000001000.00000 163 D84 0.05867 -0.01328 0.000001000.00000 164 D85 0.07176 -0.03933 0.000001000.00000 165 D86 0.06489 -0.02747 0.000001000.00000 166 D87 0.03574 0.01778 0.000001000.00000 167 D88 0.04883 -0.00827 0.000001000.00000 168 D89 0.04197 0.00358 0.000001000.00000 169 D90 0.04795 -0.00634 0.000001000.00000 170 D91 0.06104 -0.03239 0.000001000.00000 171 D92 0.05417 -0.02054 0.000001000.00000 172 D93 0.03561 0.08699 0.000001000.00000 173 D94 0.05342 0.04811 0.000001000.00000 174 D95 0.04058 0.07028 0.000001000.00000 RFO step: Lambda0=2.422082131D-08 Lambda=-6.37639539D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020528 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58908 -0.00002 0.00000 -0.00014 -0.00014 2.58894 R2 4.27180 -0.00001 0.00000 0.00085 0.00085 4.27265 R3 2.87017 0.00001 0.00000 -0.00002 -0.00002 2.87015 R4 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02952 R5 2.64101 0.00000 0.00000 0.00007 0.00007 2.64108 R6 2.02795 0.00000 0.00000 0.00000 0.00000 2.02796 R7 2.58895 0.00005 0.00000 0.00008 0.00008 2.58903 R8 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R9 4.27194 -0.00001 0.00000 0.00007 0.00007 4.27200 R10 2.87011 0.00000 0.00000 0.00002 0.00002 2.87014 R11 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R12 2.79950 0.00000 0.00000 0.00004 0.00004 2.79953 R13 2.59492 0.00000 0.00000 -0.00007 -0.00007 2.59485 R14 2.00937 0.00000 0.00000 -0.00001 -0.00001 2.00936 R15 2.63715 0.00000 0.00000 -0.00004 -0.00004 2.63710 R16 2.25098 0.00001 0.00000 0.00001 0.00001 2.25099 R17 2.63719 -0.00001 0.00000 0.00003 0.00003 2.63722 R18 2.79956 -0.00001 0.00000 -0.00011 -0.00011 2.79945 R19 2.25097 0.00000 0.00000 0.00001 0.00001 2.25098 R20 4.58543 -0.00001 0.00000 -0.00094 -0.00094 4.58449 R21 2.00936 0.00001 0.00000 0.00001 0.00001 2.00936 R22 2.94577 0.00000 0.00000 0.00002 0.00002 2.94579 R23 2.03893 0.00001 0.00000 0.00003 0.00003 2.03896 R24 2.04991 0.00001 0.00000 0.00002 0.00002 2.04993 R25 2.03895 0.00000 0.00000 0.00001 0.00001 2.03897 R26 2.04994 -0.00001 0.00000 -0.00002 -0.00002 2.04992 A1 1.64400 0.00000 0.00000 -0.00010 -0.00010 1.64390 A2 2.08732 0.00001 0.00000 0.00014 0.00014 2.08746 A3 2.09554 -0.00001 0.00000 -0.00007 -0.00007 2.09546 A4 1.72136 0.00000 0.00000 -0.00020 -0.00020 1.72116 A5 1.71376 0.00000 0.00000 -0.00001 -0.00001 1.71375 A6 2.02426 0.00000 0.00000 0.00006 0.00006 2.02432 A7 2.07674 0.00000 0.00000 0.00002 0.00002 2.07675 A8 2.09588 -0.00001 0.00000 -0.00004 -0.00004 2.09584 A9 2.08350 0.00000 0.00000 0.00001 0.00001 2.08351 A10 2.07679 -0.00001 0.00000 0.00001 0.00001 2.07681 A11 2.08354 0.00000 0.00000 -0.00005 -0.00005 2.08349 A12 2.09576 0.00001 0.00000 0.00006 0.00006 2.09582 A13 1.64399 -0.00001 0.00000 -0.00005 -0.00005 1.64395 A14 2.08752 0.00000 0.00000 -0.00007 -0.00007 2.08745 A15 2.09533 0.00001 0.00000 0.00010 0.00010 2.09543 A16 1.72109 0.00000 0.00000 0.00014 0.00014 1.72124 A17 1.71380 0.00000 0.00000 -0.00013 -0.00013 1.71367 A18 2.02436 0.00000 0.00000 -0.00002 -0.00002 2.02434 A19 1.68117 0.00000 0.00000 -0.00014 -0.00014 1.68103 A20 1.87457 0.00000 0.00000 0.00006 0.00006 1.87463 A21 1.57934 0.00000 0.00000 0.00004 0.00004 1.57938 A22 1.88501 0.00001 0.00000 0.00007 0.00007 1.88508 A23 2.08967 0.00000 0.00000 -0.00001 -0.00001 2.08966 A24 2.20958 -0.00001 0.00000 -0.00005 -0.00005 2.20953 A25 1.86176 -0.00001 0.00000 -0.00007 -0.00007 1.86169 A26 2.28812 0.00001 0.00000 0.00002 0.00002 2.28814 A27 2.13313 0.00000 0.00000 0.00005 0.00005 2.13318 A28 1.92328 0.00000 0.00000 0.00001 0.00001 1.92329 A29 1.86167 0.00001 0.00000 0.00004 0.00004 1.86171 A30 2.13313 0.00000 0.00000 -0.00003 -0.00003 2.13310 A31 1.45881 0.00000 0.00000 -0.00010 -0.00010 1.45872 A32 2.28821 -0.00001 0.00000 -0.00001 -0.00001 2.28820 A33 1.66895 0.00001 0.00000 0.00021 0.00021 1.66916 A34 1.55709 -0.00001 0.00000 -0.00014 -0.00014 1.55695 A35 1.87458 0.00001 0.00000 -0.00008 -0.00008 1.87450 A36 1.68127 0.00000 0.00000 -0.00017 -0.00017 1.68109 A37 1.57932 0.00000 0.00000 -0.00010 -0.00010 1.57921 A38 1.88510 -0.00001 0.00000 -0.00003 -0.00003 1.88506 A39 2.20946 0.00000 0.00000 0.00010 0.00010 2.20957 A40 2.08967 0.00000 0.00000 0.00010 0.00010 2.08976 A41 1.96505 0.00000 0.00000 0.00001 0.00001 1.96506 A42 1.94446 0.00000 0.00000 -0.00006 -0.00006 1.94440 A43 1.84968 0.00000 0.00000 0.00011 0.00011 1.84978 A44 1.94901 0.00000 0.00000 0.00007 0.00007 1.94909 A45 1.89401 0.00000 0.00000 0.00001 0.00001 1.89402 A46 1.85467 0.00000 0.00000 -0.00015 -0.00015 1.85453 A47 1.96499 0.00000 0.00000 0.00003 0.00003 1.96502 A48 1.94444 0.00000 0.00000 0.00005 0.00005 1.94449 A49 1.84993 0.00000 0.00000 -0.00013 -0.00013 1.84979 A50 1.94899 0.00000 0.00000 0.00006 0.00006 1.94905 A51 1.89406 0.00000 0.00000 -0.00002 -0.00002 1.89405 A52 1.85448 0.00000 0.00000 0.00001 0.00001 1.85448 A53 1.85215 -0.00001 0.00000 0.00033 0.00033 1.85248 D1 -1.17733 0.00000 0.00000 0.00013 0.00013 -1.17721 D2 1.71494 0.00000 0.00000 0.00005 0.00005 1.71498 D3 0.60976 0.00000 0.00000 -0.00014 -0.00014 0.60962 D4 -2.78116 0.00000 0.00000 -0.00022 -0.00022 -2.78138 D5 -2.95717 0.00000 0.00000 0.00021 0.00021 -2.95696 D6 -0.06490 0.00000 0.00000 0.00013 0.00013 -0.06477 D7 1.00936 0.00001 0.00000 0.00010 0.00010 1.00945 D8 2.94922 0.00000 0.00000 -0.00003 -0.00003 2.94919 D9 -1.23968 0.00001 0.00000 0.00005 0.00005 -1.23963 D10 -1.09892 0.00000 0.00000 0.00001 0.00001 -1.09891 D11 0.84094 0.00000 0.00000 -0.00011 -0.00011 0.84083 D12 2.93523 0.00000 0.00000 -0.00004 -0.00004 2.93519 D13 3.12474 0.00000 0.00000 0.00000 0.00000 3.12474 D14 -1.21858 -0.00001 0.00000 -0.00012 -0.00012 -1.21870 D15 0.87571 0.00000 0.00000 -0.00005 -0.00005 0.87566 D16 -0.57397 -0.00001 0.00000 0.00053 0.00053 -0.57344 D17 -2.77919 0.00000 0.00000 0.00047 0.00047 -2.77872 D18 1.49402 0.00000 0.00000 0.00061 0.00061 1.49463 D19 1.16891 0.00000 0.00000 0.00032 0.00032 1.16923 D20 -1.03631 0.00000 0.00000 0.00026 0.00026 -1.03604 D21 -3.04628 0.00000 0.00000 0.00040 0.00040 -3.04588 D22 2.97615 0.00000 0.00000 0.00022 0.00022 2.97637 D23 0.77093 0.00000 0.00000 0.00016 0.00016 0.77109 D24 -1.23904 0.00001 0.00000 0.00030 0.00030 -1.23874 D25 0.00023 0.00000 0.00000 -0.00016 -0.00016 0.00008 D26 2.89417 0.00000 0.00000 -0.00007 -0.00007 2.89410 D27 -2.89383 0.00000 0.00000 -0.00007 -0.00007 -2.89390 D28 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D29 1.17705 0.00000 0.00000 0.00024 0.00024 1.17728 D30 -0.60977 0.00000 0.00000 0.00011 0.00011 -0.60966 D31 2.95688 0.00000 0.00000 0.00008 0.00008 2.95696 D32 -1.71512 0.00000 0.00000 0.00017 0.00017 -1.71495 D33 2.78125 0.00000 0.00000 0.00004 0.00004 2.78129 D34 0.06472 0.00000 0.00000 0.00001 0.00001 0.06473 D35 -2.94943 0.00000 0.00000 0.00003 0.00003 -2.94940 D36 -1.00969 0.00001 0.00000 0.00006 0.00006 -1.00964 D37 1.23947 0.00000 0.00000 0.00004 0.00004 1.23951 D38 -0.84099 -0.00001 0.00000 -0.00003 -0.00003 -0.84102 D39 1.09875 0.00000 0.00000 0.00000 0.00000 1.09875 D40 -2.93527 0.00000 0.00000 -0.00002 -0.00002 -2.93529 D41 1.21858 -0.00001 0.00000 -0.00005 -0.00005 1.21853 D42 -3.12488 0.00000 0.00000 -0.00002 -0.00002 -3.12489 D43 -0.87571 -0.00001 0.00000 -0.00003 -0.00003 -0.87574 D44 0.57294 0.00000 0.00000 0.00029 0.00029 0.57323 D45 2.77806 0.00000 0.00000 0.00043 0.00043 2.77849 D46 -1.49524 0.00000 0.00000 0.00038 0.00038 -1.49486 D47 -1.16983 0.00000 0.00000 0.00028 0.00028 -1.16955 D48 1.03530 0.00000 0.00000 0.00041 0.00041 1.03571 D49 3.04518 0.00000 0.00000 0.00037 0.00037 3.04554 D50 -2.97699 0.00000 0.00000 0.00035 0.00035 -2.97664 D51 -0.77187 0.00000 0.00000 0.00049 0.00049 -0.77138 D52 1.23801 0.00000 0.00000 0.00044 0.00044 1.23845 D53 1.86033 0.00000 0.00000 0.00004 0.00004 1.86037 D54 -1.26113 0.00000 0.00000 0.00013 0.00013 -1.26100 D55 -0.07067 0.00000 0.00000 0.00002 0.00002 -0.07065 D56 3.09106 0.00000 0.00000 0.00011 0.00011 3.09117 D57 -2.77881 0.00001 0.00000 0.00001 0.00001 -2.77880 D58 0.38292 0.00001 0.00000 0.00009 0.00009 0.38301 D59 0.00020 0.00000 0.00000 -0.00007 -0.00007 0.00013 D60 -1.79589 0.00000 0.00000 0.00017 0.00017 -1.79572 D61 1.81736 0.00000 0.00000 -0.00022 -0.00022 1.81713 D62 1.79615 0.00000 0.00000 -0.00018 -0.00018 1.79597 D63 0.00005 0.00000 0.00000 0.00006 0.00006 0.00011 D64 -2.66988 0.00001 0.00000 -0.00033 -0.00033 -2.67022 D65 -1.81704 0.00000 0.00000 -0.00015 -0.00015 -1.81719 D66 2.67006 0.00000 0.00000 0.00009 0.00009 2.67015 D67 0.00012 0.00000 0.00000 -0.00030 -0.00030 -0.00018 D68 0.11757 0.00000 0.00000 -0.00010 -0.00010 0.11747 D69 -3.04195 0.00000 0.00000 -0.00018 -0.00018 -3.04213 D70 -0.11754 0.00000 0.00000 0.00013 0.00013 -0.11740 D71 3.04201 0.00000 0.00000 0.00017 0.00017 3.04218 D72 -1.75766 -0.00001 0.00000 -0.00005 -0.00005 -1.75772 D73 -1.86049 -0.00001 0.00000 0.00004 0.00004 -1.86045 D74 0.07058 0.00000 0.00000 -0.00012 -0.00012 0.07045 D75 2.77862 0.00000 0.00000 0.00025 0.00025 2.77886 D76 1.26095 0.00000 0.00000 0.00000 0.00000 1.26095 D77 -3.09117 0.00000 0.00000 -0.00016 -0.00016 -3.09134 D78 -0.38313 0.00000 0.00000 0.00021 0.00021 -0.38293 D79 1.55353 0.00001 0.00000 -0.00016 -0.00016 1.55337 D80 -2.02162 0.00000 0.00000 0.00021 0.00021 -2.02141 D81 1.76854 0.00001 0.00000 0.00009 0.00009 1.76863 D82 -0.08493 0.00000 0.00000 0.00008 0.00008 -0.08485 D83 -2.37564 0.00000 0.00000 0.00009 0.00009 -2.37556 D84 0.00073 0.00000 0.00000 -0.00059 -0.00059 0.00014 D85 -2.20195 0.00000 0.00000 -0.00072 -0.00072 -2.20267 D86 2.04285 -0.00001 0.00000 -0.00075 -0.00075 2.04210 D87 2.20349 0.00000 0.00000 -0.00060 -0.00060 2.20289 D88 0.00082 0.00000 0.00000 -0.00073 -0.00073 0.00008 D89 -2.03757 0.00000 0.00000 -0.00076 -0.00076 -2.03833 D90 -2.04108 -0.00001 0.00000 -0.00073 -0.00073 -2.04181 D91 2.03943 -0.00001 0.00000 -0.00086 -0.00086 2.03856 D92 0.00104 -0.00001 0.00000 -0.00089 -0.00089 0.00015 D93 0.77430 0.00000 0.00000 0.00002 0.00002 0.77432 D94 -1.43970 0.00000 0.00000 0.00000 0.00000 -1.43970 D95 2.78119 0.00000 0.00000 0.00004 0.00004 2.78122 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-1.977204D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 1.3221 1.5164 -DE/DX = 0.0 ! ! R2 R(1,9) 2.2605 2.1907 1.5529 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5188 1.5189 1.5524 -DE/DX = 0.0 ! ! R4 R(1,12) 1.074 1.0732 1.0798 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3976 1.4757 1.3194 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0731 1.0729 1.0713 -DE/DX = 0.0 ! ! R7 R(3,4) 1.37 1.3221 1.5164 -DE/DX = 0.0001 ! ! R8 R(3,14) 1.0731 1.0729 1.0713 -DE/DX = 0.0 ! ! R9 R(4,5) 2.2606 2.2 1.5529 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5188 1.5189 1.5522 -DE/DX = 0.0 ! ! R11 R(4,15) 1.074 1.0732 1.0798 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4814 1.4981 1.5161 -DE/DX = 0.0 ! ! R13 R(5,9) 1.3732 1.3158 1.5353 -DE/DX = 0.0 ! ! R14 R(5,16) 1.0633 1.0649 1.0809 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3955 1.3905 1.3843 -DE/DX = 0.0 ! ! R16 R(6,17) 1.1912 1.186 1.1894 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3955 1.3905 1.384 -DE/DX = 0.0 ! ! R18 R(8,9) 1.4815 1.4981 1.516 -DE/DX = 0.0 ! ! R19 R(8,18) 1.1912 1.186 1.1894 -DE/DX = 0.0 ! ! R20 R(8,20) 2.4265 1.0813 2.5638 -DE/DX = 0.0 ! ! R21 R(9,19) 1.0633 1.0649 1.0809 -DE/DX = 0.0 ! ! R22 R(10,11) 1.5588 1.5439 1.5586 -DE/DX = 0.0 ! ! R23 R(10,20) 1.079 1.0885 1.0832 -DE/DX = 0.0 ! ! R24 R(10,21) 1.0848 1.0833 1.0814 -DE/DX = 0.0 ! ! R25 R(11,22) 1.079 1.0833 1.0832 -DE/DX = 0.0 ! ! R26 R(11,23) 1.0848 1.0885 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,9) 94.1941 83.8934 106.6592 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.5943 120.5481 107.5159 -DE/DX = 0.0 ! ! A3 A(2,1,12) 120.0654 121.1534 113.0205 -DE/DX = 0.0 ! ! A4 A(9,1,10) 98.6269 63.9573 108.5985 -DE/DX = 0.0 ! ! A5 A(9,1,12) 98.1913 120.5246 109.8413 -DE/DX = 0.0 ! ! A6 A(10,1,12) 115.9816 118.2326 111.0157 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9883 120.6635 114.7186 -DE/DX = 0.0 ! ! A8 A(1,2,13) 120.0852 121.1706 121.0363 -DE/DX = 0.0 ! ! A9 A(3,2,13) 119.3756 118.1623 124.2409 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.9915 120.6635 114.7146 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.378 118.1623 124.2481 -DE/DX = 0.0 ! ! A12 A(4,3,14) 120.0784 121.1706 121.0331 -DE/DX = 0.0 ! ! A13 A(3,4,5) 94.1938 84.5504 106.6565 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6061 120.5481 107.5212 -DE/DX = 0.0 ! ! A15 A(3,4,15) 120.0536 121.1534 113.0144 -DE/DX = 0.0 ! ! A16 A(5,4,11) 98.6115 87.6043 108.6051 -DE/DX = 0.0 ! ! A17 A(5,4,15) 98.1934 100.5393 109.8506 -DE/DX = 0.0 ! ! A18 A(11,4,15) 115.987 118.2326 111.0039 -DE/DX = 0.0 ! ! A19 A(4,5,6) 96.3239 111.5153 111.3125 -DE/DX = 0.0 ! ! A20 A(4,5,9) 107.4048 98.8608 109.8018 -DE/DX = 0.0 ! ! A21 A(4,5,16) 90.4896 63.9909 109.5986 -DE/DX = 0.0 ! ! A22 A(6,5,9) 108.0033 108.8009 104.7202 -DE/DX = 0.0 ! ! A23 A(6,5,16) 119.7292 122.1165 108.7587 -DE/DX = 0.0 ! ! A24 A(9,5,16) 126.5995 129.0826 112.5827 -DE/DX = 0.0 ! ! A25 A(5,6,7) 106.671 106.0806 108.8693 -DE/DX = 0.0 ! ! A26 A(5,6,17) 131.0995 130.471 129.1224 -DE/DX = 0.0 ! ! A27 A(7,6,17) 122.2195 123.4484 121.9979 -DE/DX = 0.0 ! ! A28 A(6,7,8) 110.1956 110.2367 112.8102 -DE/DX = 0.0 ! ! A29 A(7,8,9) 106.666 106.0806 108.8758 -DE/DX = 0.0 ! ! A30 A(7,8,18) 122.2196 123.448 122.0158 -DE/DX = 0.0 ! ! A31 A(7,8,20) 83.5838 88.1688 95.5358 -DE/DX = 0.0 ! ! A32 A(9,8,18) 131.1045 130.4714 129.0976 -DE/DX = 0.0 ! ! A33 A(9,8,20) 95.624 65.0871 81.071 -DE/DX = 0.0 ! ! A34 A(18,8,20) 89.2146 113.0378 92.5199 -DE/DX = 0.0 ! ! A35 A(1,9,5) 107.4054 122.0756 109.8038 -DE/DX = 0.0 ! ! A36 A(1,9,8) 96.3296 97.3495 111.3072 -DE/DX = 0.0 ! ! A37 A(1,9,19) 90.4881 54.5469 109.5957 -DE/DX = 0.0 ! ! A38 A(5,9,8) 108.008 108.8012 104.7246 -DE/DX = 0.0 ! ! A39 A(5,9,19) 126.5929 129.0823 112.5792 -DE/DX = 0.0 ! ! A40 A(8,9,19) 119.7292 122.1164 108.7641 -DE/DX = 0.0 ! ! A41 A(1,10,11) 112.589 111.0213 109.3514 -DE/DX = 0.0 ! ! A42 A(1,10,20) 111.4092 108.6118 110.1269 -DE/DX = 0.0 ! ! A43 A(1,10,21) 105.9786 110.4423 108.5407 -DE/DX = 0.0 ! ! A44 A(11,10,20) 111.6702 109.3757 111.1679 -DE/DX = 0.0 ! ! A45 A(11,10,21) 108.5191 109.8067 110.3252 -DE/DX = 0.0 ! ! A46 A(20,10,21) 106.265 107.5011 107.276 -DE/DX = 0.0 ! ! A47 A(4,11,10) 112.5857 111.0213 109.3573 -DE/DX = 0.0 ! ! A48 A(4,11,22) 111.4083 110.4423 110.1186 -DE/DX = 0.0 ! ! A49 A(4,11,23) 105.9931 108.6118 108.5375 -DE/DX = 0.0 ! ! A50 A(10,11,22) 111.6689 109.8067 111.1744 -DE/DX = 0.0 ! ! A51 A(10,11,23) 108.5219 109.3757 110.3288 -DE/DX = 0.0 ! ! A52 A(22,11,23) 106.2538 107.5011 107.271 -DE/DX = 0.0 ! ! A53 A(8,20,10) 106.1206 154.2502 98.1197 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -67.4561 -56.4462 -58.1968 -DE/DX = 0.0 ! ! D2 D(9,1,2,13) 98.2586 122.8445 122.5152 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 34.9368 -1.6053 58.1328 -DE/DX = 0.0 ! ! D4 D(10,1,2,13) -159.3485 177.6855 -121.1552 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -169.4332 -178.6013 -178.9997 -DE/DX = 0.0 ! ! D6 D(12,1,2,13) -3.7185 0.6894 1.7123 -DE/DX = 0.0 ! ! D7 D(2,1,9,5) 57.832 61.9773 55.1233 -DE/DX = 0.0 ! ! D8 D(2,1,9,8) 168.9779 179.6442 170.6175 -DE/DX = 0.0 ! ! D9 D(2,1,9,19) -71.0284 -55.8692 -69.0279 -DE/DX = 0.0 ! ! D10 D(10,1,9,5) -62.9634 -66.4269 -60.4816 -DE/DX = 0.0 ! ! D11 D(10,1,9,8) 48.1825 51.24 55.0126 -DE/DX = 0.0 ! ! D12 D(10,1,9,19) 168.1762 175.7266 175.3672 -DE/DX = 0.0 ! ! D13 D(12,1,9,5) 179.0346 -175.2772 177.9385 -DE/DX = 0.0 ! ! D14 D(12,1,9,8) -69.8195 -57.6102 -66.5674 -DE/DX = 0.0 ! ! D15 D(12,1,9,19) 50.1743 66.8763 53.7872 -DE/DX = 0.0 ! ! D16 D(2,1,10,11) -32.8862 31.4307 -54.8604 -DE/DX = 0.0 ! ! D17 D(2,1,10,20) -159.2356 -88.8638 -177.2942 -DE/DX = 0.0 ! ! D18 D(2,1,10,21) 85.6011 153.4797 65.5432 -DE/DX = 0.0 ! ! D19 D(9,1,10,11) 66.9735 96.2246 60.188 -DE/DX = 0.0 ! ! D20 D(9,1,10,20) -59.3759 -24.0699 -62.2458 -DE/DX = 0.0 ! ! D21 D(9,1,10,21) -174.5392 -141.7264 -179.4084 -DE/DX = 0.0 ! ! D22 D(12,1,10,11) 170.5208 -151.4871 -178.9538 -DE/DX = 0.0 ! ! D23 D(12,1,10,20) 44.1713 88.2184 58.6124 -DE/DX = 0.0 ! ! D24 D(12,1,10,21) -70.9919 -29.4382 -58.5502 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0134 -15.2295 0.0062 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) 165.8237 165.4588 -179.2586 -DE/DX = 0.0 ! ! D27 D(13,2,3,4) -165.8041 165.4588 179.2681 -DE/DX = 0.0 ! ! D28 D(13,2,3,14) 0.0062 -13.8528 0.0033 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 67.4398 82.364 58.1951 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -34.9373 -1.6053 -58.1435 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) 169.4169 -178.6013 179.0041 -DE/DX = 0.0 ! ! D32 D(14,3,4,5) -98.2689 -98.3453 -122.5141 -DE/DX = 0.0 ! ! D33 D(14,3,4,11) 159.3539 177.6855 121.1473 -DE/DX = 0.0 ! ! D34 D(14,3,4,15) 3.7081 0.6894 -1.7051 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -168.9898 -170.2824 -170.6411 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -57.8512 -55.9481 -55.1504 -DE/DX = 0.0 ! ! D37 D(3,4,5,16) 71.0166 73.3896 69.0058 -DE/DX = 0.0 ! ! D38 D(11,4,5,6) -48.1851 -49.2845 -55.0281 -DE/DX = 0.0 ! ! D39 D(11,4,5,9) 62.9535 65.0499 60.4626 -DE/DX = 0.0 ! ! D40 D(11,4,5,16) -168.1787 -165.6125 -175.3813 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) 69.8193 68.9972 66.5474 -DE/DX = 0.0 ! ! D42 D(15,4,5,9) -179.0422 -176.6685 -177.9619 -DE/DX = 0.0 ! ! D43 D(15,4,5,16) -50.1743 -47.3308 -53.8058 -DE/DX = 0.0 ! ! D44 D(3,4,11,10) 32.827 31.4307 54.8552 -DE/DX = 0.0 ! ! D45 D(3,4,11,22) 159.1713 153.4797 177.2957 -DE/DX = 0.0 ! ! D46 D(3,4,11,23) -85.6711 -88.8638 -65.5544 -DE/DX = 0.0 ! ! D47 D(5,4,11,10) -67.0261 -50.807 -60.1962 -DE/DX = 0.0 ! ! D48 D(5,4,11,22) 59.3182 71.242 62.2443 -DE/DX = 0.0 ! ! D49 D(5,4,11,23) 174.4758 -171.1015 179.3942 -DE/DX = 0.0 ! ! D50 D(15,4,11,10) -170.5689 -151.4871 178.937 -DE/DX = 0.0 ! ! D51 D(15,4,11,22) -44.2247 -29.4382 -58.6226 -DE/DX = 0.0 ! ! D52 D(15,4,11,23) 70.933 88.2184 58.5273 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) 106.5891 108.008 118.6057 -DE/DX = 0.0 ! ! D54 D(4,5,6,17) -72.2574 -72.0013 -60.2176 -DE/DX = 0.0 ! ! D55 D(9,5,6,7) -4.0489 0.0021 0.02 -DE/DX = 0.0 ! ! D56 D(9,5,6,17) 177.1047 179.9929 -178.8033 -DE/DX = 0.0 ! ! D57 D(16,5,6,7) -159.2139 -179.9954 -120.5472 -DE/DX = 0.0 ! ! D58 D(16,5,6,17) 21.9397 -0.0046 60.6296 -DE/DX = 0.0 ! ! D59 D(4,5,9,1) 0.0115 -4.5382 0.0167 -DE/DX = 0.0 ! ! D60 D(4,5,9,8) -102.897 -116.429 -119.5844 -DE/DX = 0.0 ! ! D61 D(4,5,9,19) 104.1268 63.5693 122.4145 -DE/DX = 0.0 ! ! D62 D(6,5,9,1) 102.9115 111.8963 119.6205 -DE/DX = 0.0 ! ! D63 D(6,5,9,8) 0.003 0.0054 0.0194 -DE/DX = 0.0 ! ! D64 D(6,5,9,19) -152.9731 -179.9962 -117.9816 -DE/DX = 0.0 ! ! D65 D(16,5,9,1) -104.1086 -68.1064 -122.3858 -DE/DX = 0.0 ! ! D66 D(16,5,9,8) 152.9829 -179.9973 118.0131 -DE/DX = 0.0 ! ! D67 D(16,5,9,19) 0.0068 0.0011 0.0121 -DE/DX = 0.0 ! ! D68 D(5,6,7,8) 6.7364 -0.0095 -0.0573 -DE/DX = 0.0 ! ! D69 D(17,6,7,8) -174.2911 179.999 178.8663 -DE/DX = 0.0 ! ! D70 D(6,7,8,9) -6.7343 0.0126 0.0705 -DE/DX = 0.0 ! ! D71 D(6,7,8,18) 174.2944 179.9933 -178.8345 -DE/DX = 0.0 ! ! D72 D(6,7,8,20) -100.7067 -63.3826 -82.3638 -DE/DX = 0.0 ! ! D73 D(7,8,9,1) -106.5982 -127.5666 -118.6411 -DE/DX = 0.0 ! ! D74 D(7,8,9,5) 4.0438 -0.0112 -0.0531 -DE/DX = 0.0 ! ! D75 D(7,8,9,19) 159.2031 179.9903 120.5151 -DE/DX = 0.0 ! ! D76 D(18,8,9,1) 72.2468 52.4545 60.1626 -DE/DX = 0.0 ! ! D77 D(18,8,9,5) -177.1112 -179.99 178.7506 -DE/DX = 0.0 ! ! D78 D(18,8,9,19) -21.9519 0.0115 -60.6812 -DE/DX = 0.0 ! ! D79 D(20,8,9,5) 89.0105 80.1687 92.7832 -DE/DX = 0.0 ! ! D80 D(20,8,9,19) -115.8302 -99.8298 -146.6486 -DE/DX = 0.0 ! ! D81 D(7,8,20,10) 101.33 -158.2641 101.7991 -DE/DX = 0.0 ! ! D82 D(9,8,20,10) -4.8658 93.048 -6.4889 -DE/DX = 0.0 ! ! D83 D(18,8,20,10) -136.1144 -32.4146 -135.6929 -DE/DX = 0.0 ! ! D84 D(1,10,11,4) 0.0418 -44.0555 0.0075 -DE/DX = 0.0 ! ! D85 D(1,10,11,22) -126.1623 -166.4738 -121.7993 -DE/DX = 0.0 ! ! D86 D(1,10,11,23) 117.0466 75.7848 119.3162 -DE/DX = 0.0 ! ! D87 D(20,10,11,4) 126.2509 75.7848 121.8165 -DE/DX = 0.0 ! ! D88 D(20,10,11,22) 0.0468 -46.6335 0.0096 -DE/DX = 0.0 ! ! D89 D(20,10,11,23) -116.7443 -164.3749 -118.8749 -DE/DX = 0.0 ! ! D90 D(21,10,11,4) -116.9453 -166.4738 -119.2992 -DE/DX = 0.0 ! ! D91 D(21,10,11,22) 116.8506 71.1079 118.894 -DE/DX = 0.0 ! ! D92 D(21,10,11,23) 0.0595 -46.6335 0.0095 -DE/DX = 0.0 ! ! D93 D(1,10,20,8) 44.3639 -48.4214 34.9578 -DE/DX = 0.0 ! ! D94 D(11,10,20,8) -82.4886 -169.7314 -86.3985 -DE/DX = 0.0 ! ! D95 D(21,10,20,8) 159.3502 71.0911 152.9037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422104 0.762502 -0.552192 2 6 0 0.030443 0.108687 0.586337 3 6 0 -0.068465 -1.285235 0.566886 4 6 0 0.229451 -1.955983 -0.589957 5 6 0 2.428089 -1.434723 -0.521768 6 6 0 2.748117 -1.897635 -1.892142 7 8 0 2.936150 -0.752829 -2.667730 8 6 0 2.909787 0.385466 -1.860805 9 6 0 2.525116 -0.065113 -0.502960 10 6 0 -0.001981 0.226472 -1.908534 11 6 0 -0.111604 -1.328354 -1.930297 12 1 0 0.667928 1.807313 -0.515110 13 1 0 0.025789 0.623669 1.527835 14 1 0 -0.147733 -1.820372 1.493704 15 1 0 0.325430 -3.025634 -0.582018 16 1 0 2.567580 -2.091541 0.302713 17 8 0 2.831513 -2.994723 -2.348563 18 8 0 3.147745 1.471911 -2.287279 19 1 0 2.754304 0.542602 0.338928 20 1 0 0.640429 0.591630 -2.694735 21 1 0 -0.984623 0.643874 -2.100637 22 1 0 0.475427 -1.758017 -2.727136 23 1 0 -1.142500 -1.598320 -2.133069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370080 0.000000 3 C 2.384579 1.397562 0.000000 4 C 2.725565 2.384562 1.370016 0.000000 5 C 2.975349 3.059202 2.727691 2.260613 0.000000 6 C 3.779171 4.189742 3.788798 2.835977 1.481429 7 O 3.618309 4.446829 4.446786 3.618139 2.308302 8 C 2.836052 3.788896 4.189858 3.779105 2.310442 9 C 2.260538 2.727667 3.059401 2.975405 1.373171 10 C 1.518829 2.497861 2.901272 2.560335 3.253910 11 C 2.560409 2.901502 2.497928 1.518798 2.906082 12 H 1.073981 2.122476 3.358101 3.789494 3.689039 13 H 2.121992 1.073147 2.139210 3.343819 3.769468 14 H 3.343896 2.139236 1.073148 2.121863 3.293283 15 H 3.789486 3.357981 2.122292 1.073977 2.637386 16 H 3.671443 3.370239 2.769233 2.506408 1.063314 17 O 4.811335 5.107914 4.453321 3.307930 2.435884 18 O 3.308007 4.453495 5.108045 4.811216 3.476126 19 H 2.506314 2.769280 3.370605 3.671599 2.181061 20 H 2.160406 3.372055 3.829272 3.330064 3.467510 21 H 2.095384 2.921748 3.417087 3.242743 4.296510 22 H 3.329601 3.829060 3.371932 2.160377 2.963285 23 H 3.243553 3.418309 2.922555 2.095559 3.920735 6 7 8 9 10 6 C 0.000000 7 O 1.395518 0.000000 8 C 2.289033 1.395543 0.000000 9 C 2.310344 2.308274 1.481464 0.000000 10 C 3.474930 3.188733 2.916496 2.906352 0.000000 11 C 2.916083 3.188078 3.474307 3.253515 1.558837 12 H 4.466548 4.041402 2.976319 2.637286 2.211214 13 H 5.046215 5.288450 4.456126 3.293203 3.459360 14 H 4.455993 5.288432 5.046472 3.769844 3.973165 15 H 2.976276 4.041249 4.466520 3.689113 3.527468 16 H 2.210788 3.278951 3.306582 2.181129 4.106756 17 O 1.191166 2.266915 3.416096 3.476024 4.312587 18 O 3.416091 2.266933 1.191162 2.435961 3.408129 19 H 3.306428 3.278902 2.210813 1.063306 3.570453 20 H 3.359010 2.660570 2.426505 2.964327 1.078955 21 H 4.520629 4.200576 3.910335 3.920906 1.084764 22 H 2.425248 2.658775 3.357254 3.466137 2.199141 23 H 3.909545 4.199536 4.520018 4.296439 2.163577 11 12 13 14 15 11 C 0.000000 12 H 3.527440 0.000000 13 H 3.973405 2.446831 0.000000 14 H 3.459360 4.226197 2.450431 0.000000 15 H 2.211247 4.845530 4.225952 2.446459 0.000000 16 H 3.570269 4.413455 3.915864 2.977402 2.585056 17 O 3.407883 5.576935 5.999275 5.001802 3.066283 18 O 4.311876 3.066361 5.002121 5.999595 5.576853 19 H 4.106493 2.584926 2.977392 3.916500 4.413601 20 H 2.199149 2.495878 4.267190 4.897140 4.200880 21 H 2.163529 2.568737 3.766583 4.437587 4.181833 22 H 1.078966 4.200202 4.896874 4.267049 2.496174 23 H 1.084779 4.182556 4.438958 3.767274 2.568619 16 17 18 19 20 16 H 0.000000 17 O 2.813301 0.000000 18 O 4.443292 4.478234 0.000000 19 H 2.641001 4.443111 2.813427 0.000000 20 H 4.460719 4.216943 2.688411 3.697835 0.000000 21 H 5.086918 5.278612 4.218643 4.465569 1.731033 22 H 3.697070 2.687731 4.215115 4.459470 2.355656 23 H 4.465535 4.217720 5.277907 5.087180 2.879268 21 22 23 21 H 0.000000 22 H 2.879814 0.000000 23 H 2.247979 1.730927 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372613 1.362737 0.106848 2 6 0 2.297819 0.698486 -0.654654 3 6 0 2.297748 -0.699076 -0.654251 4 6 0 1.372367 -1.362828 0.107357 5 6 0 -0.385896 -0.686644 -1.142306 6 6 0 -1.437875 -1.144451 -0.205084 7 8 0 -1.967084 0.000084 0.392785 8 6 0 -1.437774 1.144581 -0.205125 9 6 0 -0.385866 0.686526 -1.142362 10 6 0 0.941647 0.779618 1.441419 11 6 0 0.940948 -0.779219 1.441534 12 1 0 1.242850 2.422714 -0.007367 13 1 0 2.852199 1.224656 -1.407949 14 1 0 2.852144 -1.225775 -1.407166 15 1 0 1.242542 -2.422815 -0.006653 16 1 0 -0.076070 -1.320650 -1.937718 17 8 0 -1.817213 -2.239033 0.072170 18 8 0 -1.816982 2.239201 0.072139 19 1 0 -0.076083 1.320351 -1.937925 20 1 0 -0.010041 1.178487 1.756598 21 1 0 1.670723 1.123888 2.167118 22 1 0 -0.011373 -1.177169 1.756000 23 1 0 1.668959 -1.124090 2.168038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022792 0.9009222 0.6866070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50655 -1.44278 Alpha occ. eigenvalues -- -1.39049 -1.17842 -1.11760 -1.04656 -1.04308 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84843 -0.83771 -0.79470 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69208 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61806 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51785 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05808 0.09590 0.21745 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28732 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40577 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47683 0.49054 0.56539 0.57762 0.64787 Alpha virt. eigenvalues -- 0.67555 0.68331 0.72612 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90479 0.93510 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98419 1.00144 1.01705 1.03181 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07856 1.07984 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13162 1.16328 1.18562 1.21674 1.23285 Alpha virt. eigenvalues -- 1.26239 1.26630 1.29434 1.29752 1.30152 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34171 1.35383 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42169 1.43182 1.50877 1.54294 Alpha virt. eigenvalues -- 1.60818 1.64330 1.70227 1.76964 1.77254 Alpha virt. eigenvalues -- 1.82425 1.88872 1.90565 1.93182 1.93629 Alpha virt. eigenvalues -- 1.96266 1.96588 2.00683 2.02866 2.09146 Alpha virt. eigenvalues -- 2.14256 2.16491 2.32312 2.43101 2.51571 Alpha virt. eigenvalues -- 2.64007 3.29753 3.57297 3.74201 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466292 0.441508 -0.103384 -0.041957 -0.019634 0.001198 2 C 0.441508 5.267114 0.422034 -0.103385 -0.030610 0.000286 3 C -0.103384 0.422034 5.267119 0.441475 -0.026795 0.000026 4 C -0.041957 -0.103385 0.441475 5.466279 0.046150 -0.005689 5 C -0.019634 -0.030610 -0.026795 0.046150 5.966755 0.145207 6 C 0.001198 0.000286 0.000026 -0.005689 0.145207 4.406720 7 O -0.000442 -0.000014 -0.000014 -0.000443 -0.104352 0.185062 8 C -0.005690 0.000027 0.000285 0.001198 -0.075611 -0.082153 9 C 0.046130 -0.026798 -0.030584 -0.019629 0.187417 -0.075633 10 C 0.263958 -0.105639 0.009931 -0.063639 -0.002607 0.002130 11 C -0.063626 0.009940 -0.105598 0.263957 -0.015599 -0.018076 12 H 0.397118 -0.036356 0.003160 0.000028 0.000446 -0.000021 13 H -0.036909 0.404822 -0.034953 0.002528 -0.000005 0.000002 14 H 0.002528 -0.034946 0.404828 -0.036926 0.000893 -0.000020 15 H 0.000028 0.003161 -0.036377 0.397119 -0.009922 0.000763 16 H 0.000604 -0.000014 -0.005091 -0.009597 0.395173 -0.025843 17 O 0.000001 0.000002 0.000031 -0.000238 -0.082103 0.565246 18 O -0.000238 0.000031 0.000002 0.000001 0.003661 -0.001272 19 H -0.009600 -0.005094 -0.000014 0.000604 -0.024586 0.002258 20 H -0.042820 0.003846 -0.000266 0.002907 0.000570 -0.000183 21 H -0.053601 -0.001976 0.000169 0.003718 -0.000019 0.000004 22 H 0.002905 -0.000265 0.003845 -0.042836 -0.004786 0.002823 23 H 0.003718 0.000165 -0.001966 -0.053565 0.001203 0.000034 7 8 9 10 11 12 1 C -0.000442 -0.005690 0.046130 0.263958 -0.063626 0.397118 2 C -0.000014 0.000027 -0.026798 -0.105639 0.009940 -0.036356 3 C -0.000014 0.000285 -0.030584 0.009931 -0.105598 0.003160 4 C -0.000443 0.001198 -0.019629 -0.063639 0.263957 0.000028 5 C -0.104352 -0.075611 0.187417 -0.002607 -0.015599 0.000446 6 C 0.185062 -0.082153 -0.075633 0.002130 -0.018076 -0.000021 7 O 8.640012 0.185097 -0.104350 0.000847 0.000843 0.000022 8 C 0.185097 4.406596 0.145219 -0.018062 0.002128 0.000762 9 C -0.104350 0.145219 5.966738 -0.015577 -0.002611 -0.009924 10 C 0.000847 -0.018062 -0.015577 5.494905 0.219269 -0.033035 11 C 0.000843 0.002128 -0.002611 0.219269 5.494936 0.002203 12 H 0.000022 0.000762 -0.009924 -0.033035 0.002203 0.415088 13 H 0.000000 -0.000020 0.000893 0.001921 -0.000001 -0.002020 14 H 0.000000 0.000002 -0.000005 -0.000001 0.001922 -0.000032 15 H 0.000022 -0.000021 0.000446 0.002203 -0.033025 0.000001 16 H 0.001394 0.002257 -0.024577 0.000012 0.000206 -0.000007 17 O -0.045014 -0.001272 0.003662 0.000035 -0.002746 0.000000 18 O -0.045012 0.565252 -0.082091 -0.002743 0.000035 0.001407 19 H 0.001395 -0.025842 0.395169 0.000205 0.000012 0.000216 20 H 0.000583 0.002833 -0.004763 0.380081 -0.032872 -0.000603 21 H 0.000026 0.000034 0.001202 0.396842 -0.043411 -0.000868 22 H 0.000597 -0.000185 0.000573 -0.032878 0.380055 -0.000038 23 H 0.000026 0.000004 -0.000019 -0.043399 0.396845 -0.000021 13 14 15 16 17 18 1 C -0.036909 0.002528 0.000028 0.000604 0.000001 -0.000238 2 C 0.404822 -0.034946 0.003161 -0.000014 0.000002 0.000031 3 C -0.034953 0.404828 -0.036377 -0.005091 0.000031 0.000002 4 C 0.002528 -0.036926 0.397119 -0.009597 -0.000238 0.000001 5 C -0.000005 0.000893 -0.009922 0.395173 -0.082103 0.003661 6 C 0.000002 -0.000020 0.000763 -0.025843 0.565246 -0.001272 7 O 0.000000 0.000000 0.000022 0.001394 -0.045014 -0.045012 8 C -0.000020 0.000002 -0.000021 0.002257 -0.001272 0.565252 9 C 0.000893 -0.000005 0.000446 -0.024577 0.003662 -0.082091 10 C 0.001921 -0.000001 0.002203 0.000012 0.000035 -0.002743 11 C -0.000001 0.001922 -0.033025 0.000206 -0.002746 0.000035 12 H -0.002020 -0.000032 0.000001 -0.000007 0.000000 0.001407 13 H 0.422452 -0.001636 -0.000032 0.000000 0.000000 0.000000 14 H -0.001636 0.422457 -0.002022 0.000138 0.000000 0.000000 15 H -0.000032 -0.002022 0.415098 0.000216 0.001408 0.000000 16 H 0.000000 0.000138 0.000216 0.378447 -0.000911 -0.000003 17 O 0.000000 0.000000 0.001408 -0.000911 8.142156 -0.000001 18 O 0.000000 0.000000 0.000000 -0.000003 -0.000001 8.142123 19 H 0.000138 0.000000 -0.000007 -0.000122 -0.000003 -0.000911 20 H -0.000026 0.000001 -0.000038 -0.000008 -0.000009 0.003007 21 H -0.000026 -0.000006 -0.000021 0.000001 0.000000 -0.000020 22 H 0.000001 -0.000026 -0.000600 0.000035 0.003003 -0.000009 23 H -0.000006 -0.000026 -0.000871 0.000001 -0.000020 0.000000 19 20 21 22 23 1 C -0.009600 -0.042820 -0.053601 0.002905 0.003718 2 C -0.005094 0.003846 -0.001976 -0.000265 0.000165 3 C -0.000014 -0.000266 0.000169 0.003845 -0.001966 4 C 0.000604 0.002907 0.003718 -0.042836 -0.053565 5 C -0.024586 0.000570 -0.000019 -0.004786 0.001203 6 C 0.002258 -0.000183 0.000004 0.002823 0.000034 7 O 0.001395 0.000583 0.000026 0.000597 0.000026 8 C -0.025842 0.002833 0.000034 -0.000185 0.000004 9 C 0.395169 -0.004763 0.001202 0.000573 -0.000019 10 C 0.000205 0.380081 0.396842 -0.032878 -0.043399 11 C 0.000012 -0.032872 -0.043411 0.380055 0.396845 12 H 0.000216 -0.000603 -0.000868 -0.000038 -0.000021 13 H 0.000138 -0.000026 -0.000026 0.000001 -0.000006 14 H 0.000000 0.000001 -0.000006 -0.000026 -0.000026 15 H -0.000007 -0.000038 -0.000021 -0.000600 -0.000871 16 H -0.000122 -0.000008 0.000001 0.000035 0.000001 17 O -0.000003 -0.000009 0.000000 0.003003 -0.000020 18 O -0.000911 0.003007 -0.000020 -0.000009 0.000000 19 H 0.378467 0.000034 0.000001 -0.000008 0.000001 20 H 0.000034 0.457468 -0.025148 -0.004041 0.001856 21 H 0.000001 -0.025148 0.472132 0.001861 -0.006037 22 H -0.000008 -0.004041 0.001861 0.457512 -0.025164 23 H 0.000001 0.001856 -0.006037 -0.025164 0.472111 Mulliken charges: 1 1 C -0.248086 2 C -0.207839 3 C -0.207864 4 C -0.248060 5 C -0.350845 6 C 0.897133 7 O -0.716287 8 C 0.897163 9 C -0.350891 10 C -0.454760 11 C -0.454785 12 H 0.262474 13 H 0.242876 14 H 0.242876 15 H 0.262471 16 H 0.287689 17 O -0.583225 18 O -0.583217 19 H 0.287686 20 H 0.257590 21 H 0.255142 22 H 0.257628 23 H 0.255131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014389 2 C 0.035037 3 C 0.035012 4 C 0.014411 5 C -0.063157 6 C 0.897133 7 O -0.716287 8 C 0.897163 9 C -0.063205 10 C 0.057973 11 C 0.057974 17 O -0.583225 18 O -0.583217 Electronic spatial extent (au): = 1847.4463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5117 Y= -0.0001 Z= -2.2072 Tot= 5.9373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0095 YY= -84.6383 ZZ= -70.1074 XY= -0.0013 XZ= 2.0887 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7577 YY= -4.3866 ZZ= 10.1443 XY= -0.0013 XZ= 2.0887 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5729 YYY= -0.0048 ZZZ= 1.6718 XYY= 30.7265 XXY= 0.0025 XXZ= -14.3751 XZZ= 0.5405 YZZ= 0.0002 YYZ= -5.9655 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5599 YYYY= -857.6187 ZZZZ= -408.7364 XXXY= -0.0139 XXXZ= -12.8962 YYYX= -0.0070 YYYZ= 0.0030 ZZZX= -7.5778 ZZZY= -0.0078 XXYY= -375.4302 XXZZ= -245.9179 YYZZ= -186.0739 XXYZ= 0.0064 YYXZ= -0.9526 ZZXY= -0.0015 N-N= 8.242964644638D+02 E-N=-3.065713958234D+03 KE= 6.044421435570D+02 1|1| IMPERIAL COLLEGE-CHWS-132|FTS|RHF|3-21G|C10H10O3|SL4911|01-Dec-20 13|0||# opt=qst2 freq hf/3-21g geom=connectivity||TS_HF_QST2_exo_take3 ||0,1|C,0.4221035583,0.7625019442,-0.552191978|C,0.0304431662,0.108687 2647,0.5863370001|C,-0.0684653597,-1.2852347545,0.5668856493|C,0.22945 14661,-1.9559831883,-0.5899573353|C,2.4280891285,-1.4347226893,-0.5217 676339|C,2.7481173685,-1.897634949,-1.8921422962|O,2.9361499545,-0.752 8294904,-2.6677295049|C,2.9097866278,0.3854663832,-1.860805329|C,2.525 1164182,-0.0651134726,-0.5029601638|C,-0.001980968,0.2264715032,-1.908 5344446|C,-0.1116039389,-1.3283537407,-1.93029728|H,0.6679276152,1.807 313298,-0.5151102331|H,0.0257891668,0.6236688234,1.5278346797|H,-0.147 7334824,-1.8203720624,1.4937038786|H,0.3254297467,-3.0256336312,-0.582 0181575|H,2.5675802955,-2.0915412667,0.3027129426|O,2.8315128882,-2.99 47228194,-2.3485631722|O,3.1477452012,1.4719112585,-2.2872787102|H,2.7 543040098,0.5426018331,0.3389280874|H,0.6404288911,0.5916297392,-2.694 7353855|H,-0.9846232475,0.6438735159,-2.1006370013|H,0.4754274643,-1.7 580168845,-2.7271362078|H,-1.1425002104,-1.5983199344,-2.1330690544||V ersion=EM64W-G09RevD.01|State=1-A|HF=-605.6035912|RMSD=6.994e-009|RMSF =1.408e-005|Dipole=-1.3162438,0.06681,1.9285915|Quadrupole=0.7895166,- 3.2283395,2.4388229,-0.3687143,6.0369163,-0.5061608|PG=C01 [X(C10H10O3 )]||@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 7 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 12:00:05 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" -------------------- TS_HF_QST2_exo_take3 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4221035583,0.7625019442,-0.552191978 C,0,0.0304431662,0.1086872647,0.5863370001 C,0,-0.0684653597,-1.2852347545,0.5668856493 C,0,0.2294514661,-1.9559831883,-0.5899573353 C,0,2.4280891285,-1.4347226893,-0.5217676339 C,0,2.7481173685,-1.897634949,-1.8921422962 O,0,2.9361499545,-0.7528294904,-2.6677295049 C,0,2.9097866278,0.3854663832,-1.860805329 C,0,2.5251164182,-0.0651134726,-0.5029601638 C,0,-0.001980968,0.2264715032,-1.9085344446 C,0,-0.1116039389,-1.3283537407,-1.93029728 H,0,0.6679276152,1.807313298,-0.5151102331 H,0,0.0257891668,0.6236688234,1.5278346797 H,0,-0.1477334824,-1.8203720624,1.4937038786 H,0,0.3254297467,-3.0256336312,-0.5820181575 H,0,2.5675802955,-2.0915412667,0.3027129426 O,0,2.8315128882,-2.9947228194,-2.3485631722 O,0,3.1477452012,1.4719112585,-2.2872787102 H,0,2.7543040098,0.5426018331,0.3389280874 H,0,0.6404288911,0.5916297392,-2.6947353855 H,0,-0.9846232475,0.6438735159,-2.1006370013 H,0,0.4754274643,-1.7580168845,-2.7271362078 H,0,-1.1425002104,-1.5983199344,-2.1330690544 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 calculate D2E/DX2 analytically ! ! R2 R(1,9) 2.2605 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5188 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.074 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3976 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0731 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0731 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.2606 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.5188 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.074 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.3732 calculate D2E/DX2 analytically ! ! R14 R(5,16) 1.0633 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.3955 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.1912 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3955 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.4815 calculate D2E/DX2 analytically ! ! R19 R(8,18) 1.1912 calculate D2E/DX2 analytically ! ! R20 R(8,20) 2.4265 calculate D2E/DX2 analytically ! ! R21 R(9,19) 1.0633 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.5588 calculate D2E/DX2 analytically ! ! R23 R(10,20) 1.079 calculate D2E/DX2 analytically ! ! R24 R(10,21) 1.0848 calculate D2E/DX2 analytically ! ! R25 R(11,22) 1.079 calculate D2E/DX2 analytically ! ! R26 R(11,23) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 94.1941 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 119.5943 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 120.0654 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 98.6269 calculate D2E/DX2 analytically ! ! A5 A(9,1,12) 98.1913 calculate D2E/DX2 analytically ! ! A6 A(10,1,12) 115.9816 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9883 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 120.0852 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 119.3756 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.9915 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 119.378 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 120.0784 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 94.1938 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.6061 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 120.0536 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 98.6115 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 98.1934 calculate D2E/DX2 analytically ! ! A18 A(11,4,15) 115.987 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 96.3239 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 107.4048 calculate D2E/DX2 analytically ! ! A21 A(4,5,16) 90.4896 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 108.0033 calculate D2E/DX2 analytically ! ! A23 A(6,5,16) 119.7292 calculate D2E/DX2 analytically ! ! A24 A(9,5,16) 126.5995 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 106.671 calculate D2E/DX2 analytically ! ! A26 A(5,6,17) 131.0995 calculate D2E/DX2 analytically ! ! A27 A(7,6,17) 122.2195 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 110.1956 calculate D2E/DX2 analytically ! ! A29 A(7,8,9) 106.666 calculate D2E/DX2 analytically ! ! A30 A(7,8,18) 122.2196 calculate D2E/DX2 analytically ! ! A31 A(7,8,20) 83.5838 calculate D2E/DX2 analytically ! ! A32 A(9,8,18) 131.1045 calculate D2E/DX2 analytically ! ! A33 A(9,8,20) 95.624 calculate D2E/DX2 analytically ! ! A34 A(18,8,20) 89.2146 calculate D2E/DX2 analytically ! ! A35 A(1,9,5) 107.4054 calculate D2E/DX2 analytically ! ! A36 A(1,9,8) 96.3296 calculate D2E/DX2 analytically ! ! A37 A(1,9,19) 90.4881 calculate D2E/DX2 analytically ! ! A38 A(5,9,8) 108.008 calculate D2E/DX2 analytically ! ! A39 A(5,9,19) 126.5929 calculate D2E/DX2 analytically ! ! A40 A(8,9,19) 119.7292 calculate D2E/DX2 analytically ! ! A41 A(1,10,11) 112.589 calculate D2E/DX2 analytically ! ! A42 A(1,10,20) 111.4092 calculate D2E/DX2 analytically ! ! A43 A(1,10,21) 105.9786 calculate D2E/DX2 analytically ! ! A44 A(11,10,20) 111.6702 calculate D2E/DX2 analytically ! ! A45 A(11,10,21) 108.5191 calculate D2E/DX2 analytically ! ! A46 A(20,10,21) 106.265 calculate D2E/DX2 analytically ! ! A47 A(4,11,10) 112.5857 calculate D2E/DX2 analytically ! ! A48 A(4,11,22) 111.4083 calculate D2E/DX2 analytically ! ! A49 A(4,11,23) 105.9931 calculate D2E/DX2 analytically ! ! A50 A(10,11,22) 111.6689 calculate D2E/DX2 analytically ! ! A51 A(10,11,23) 108.5219 calculate D2E/DX2 analytically ! ! A52 A(22,11,23) 106.2538 calculate D2E/DX2 analytically ! ! A53 A(8,20,10) 106.1206 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -67.4561 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,13) 98.2586 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 34.9368 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,13) -159.3485 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -169.4332 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,13) -3.7185 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,5) 57.832 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,8) 168.9779 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,19) -71.0284 calculate D2E/DX2 analytically ! ! D10 D(10,1,9,5) -62.9634 calculate D2E/DX2 analytically ! ! D11 D(10,1,9,8) 48.1825 calculate D2E/DX2 analytically ! ! D12 D(10,1,9,19) 168.1762 calculate D2E/DX2 analytically ! ! D13 D(12,1,9,5) 179.0346 calculate D2E/DX2 analytically ! ! D14 D(12,1,9,8) -69.8195 calculate D2E/DX2 analytically ! ! D15 D(12,1,9,19) 50.1743 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,11) -32.8862 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,20) -159.2356 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,21) 85.6011 calculate D2E/DX2 analytically ! ! D19 D(9,1,10,11) 66.9735 calculate D2E/DX2 analytically ! ! D20 D(9,1,10,20) -59.3759 calculate D2E/DX2 analytically ! ! D21 D(9,1,10,21) -174.5392 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,11) 170.5208 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,20) 44.1713 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,21) -70.9919 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0134 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,14) 165.8237 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,4) -165.8041 calculate D2E/DX2 analytically ! ! D28 D(13,2,3,14) 0.0062 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 67.4398 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -34.9373 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,15) 169.4169 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,5) -98.2689 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,11) 159.3539 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,15) 3.7081 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -168.9898 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) -57.8512 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,16) 71.0166 calculate D2E/DX2 analytically ! ! D38 D(11,4,5,6) -48.1851 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,9) 62.9535 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,16) -168.1787 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,6) 69.8193 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,9) -179.0422 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,16) -50.1743 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,10) 32.827 calculate D2E/DX2 analytically ! ! D45 D(3,4,11,22) 159.1713 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,23) -85.6711 calculate D2E/DX2 analytically ! ! D47 D(5,4,11,10) -67.0261 calculate D2E/DX2 analytically ! ! D48 D(5,4,11,22) 59.3182 calculate D2E/DX2 analytically ! ! D49 D(5,4,11,23) 174.4758 calculate D2E/DX2 analytically ! ! D50 D(15,4,11,10) -170.5689 calculate D2E/DX2 analytically ! ! D51 D(15,4,11,22) -44.2247 calculate D2E/DX2 analytically ! ! D52 D(15,4,11,23) 70.933 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,7) 106.5891 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,17) -72.2574 calculate D2E/DX2 analytically ! ! D55 D(9,5,6,7) -4.0489 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,17) 177.1047 calculate D2E/DX2 analytically ! ! D57 D(16,5,6,7) -159.2139 calculate D2E/DX2 analytically ! ! D58 D(16,5,6,17) 21.9397 calculate D2E/DX2 analytically ! ! D59 D(4,5,9,1) 0.0115 calculate D2E/DX2 analytically ! ! D60 D(4,5,9,8) -102.897 calculate D2E/DX2 analytically ! ! D61 D(4,5,9,19) 104.1268 calculate D2E/DX2 analytically ! ! D62 D(6,5,9,1) 102.9115 calculate D2E/DX2 analytically ! ! D63 D(6,5,9,8) 0.003 calculate D2E/DX2 analytically ! ! D64 D(6,5,9,19) -152.9731 calculate D2E/DX2 analytically ! ! D65 D(16,5,9,1) -104.1086 calculate D2E/DX2 analytically ! ! D66 D(16,5,9,8) 152.9829 calculate D2E/DX2 analytically ! ! D67 D(16,5,9,19) 0.0068 calculate D2E/DX2 analytically ! ! D68 D(5,6,7,8) 6.7364 calculate D2E/DX2 analytically ! ! D69 D(17,6,7,8) -174.2911 calculate D2E/DX2 analytically ! ! D70 D(6,7,8,9) -6.7343 calculate D2E/DX2 analytically ! ! D71 D(6,7,8,18) 174.2944 calculate D2E/DX2 analytically ! ! D72 D(6,7,8,20) -100.7067 calculate D2E/DX2 analytically ! ! D73 D(7,8,9,1) -106.5982 calculate D2E/DX2 analytically ! ! D74 D(7,8,9,5) 4.0438 calculate D2E/DX2 analytically ! ! D75 D(7,8,9,19) 159.2031 calculate D2E/DX2 analytically ! ! D76 D(18,8,9,1) 72.2468 calculate D2E/DX2 analytically ! ! D77 D(18,8,9,5) -177.1112 calculate D2E/DX2 analytically ! ! D78 D(18,8,9,19) -21.9519 calculate D2E/DX2 analytically ! ! D79 D(20,8,9,5) 89.0105 calculate D2E/DX2 analytically ! ! D80 D(20,8,9,19) -115.8302 calculate D2E/DX2 analytically ! ! D81 D(7,8,20,10) 101.33 calculate D2E/DX2 analytically ! ! D82 D(9,8,20,10) -4.8658 calculate D2E/DX2 analytically ! ! D83 D(18,8,20,10) -136.1144 calculate D2E/DX2 analytically ! ! D84 D(1,10,11,4) 0.0418 calculate D2E/DX2 analytically ! ! D85 D(1,10,11,22) -126.1623 calculate D2E/DX2 analytically ! ! D86 D(1,10,11,23) 117.0466 calculate D2E/DX2 analytically ! ! D87 D(20,10,11,4) 126.2509 calculate D2E/DX2 analytically ! ! D88 D(20,10,11,22) 0.0468 calculate D2E/DX2 analytically ! ! D89 D(20,10,11,23) -116.7443 calculate D2E/DX2 analytically ! ! D90 D(21,10,11,4) -116.9453 calculate D2E/DX2 analytically ! ! D91 D(21,10,11,22) 116.8506 calculate D2E/DX2 analytically ! ! D92 D(21,10,11,23) 0.0595 calculate D2E/DX2 analytically ! ! D93 D(1,10,20,8) 44.3639 calculate D2E/DX2 analytically ! ! D94 D(11,10,20,8) -82.4886 calculate D2E/DX2 analytically ! ! D95 D(21,10,20,8) 159.3502 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422104 0.762502 -0.552192 2 6 0 0.030443 0.108687 0.586337 3 6 0 -0.068465 -1.285235 0.566886 4 6 0 0.229451 -1.955983 -0.589957 5 6 0 2.428089 -1.434723 -0.521768 6 6 0 2.748117 -1.897635 -1.892142 7 8 0 2.936150 -0.752829 -2.667730 8 6 0 2.909787 0.385466 -1.860805 9 6 0 2.525116 -0.065113 -0.502960 10 6 0 -0.001981 0.226472 -1.908534 11 6 0 -0.111604 -1.328354 -1.930297 12 1 0 0.667928 1.807313 -0.515110 13 1 0 0.025789 0.623669 1.527835 14 1 0 -0.147733 -1.820372 1.493704 15 1 0 0.325430 -3.025634 -0.582018 16 1 0 2.567580 -2.091541 0.302713 17 8 0 2.831513 -2.994723 -2.348563 18 8 0 3.147745 1.471911 -2.287279 19 1 0 2.754304 0.542602 0.338928 20 1 0 0.640429 0.591630 -2.694735 21 1 0 -0.984623 0.643874 -2.100637 22 1 0 0.475427 -1.758017 -2.727136 23 1 0 -1.142500 -1.598320 -2.133069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370080 0.000000 3 C 2.384579 1.397562 0.000000 4 C 2.725565 2.384562 1.370016 0.000000 5 C 2.975349 3.059202 2.727691 2.260613 0.000000 6 C 3.779171 4.189742 3.788798 2.835977 1.481429 7 O 3.618309 4.446829 4.446786 3.618139 2.308302 8 C 2.836052 3.788896 4.189858 3.779105 2.310442 9 C 2.260538 2.727667 3.059401 2.975405 1.373171 10 C 1.518829 2.497861 2.901272 2.560335 3.253910 11 C 2.560409 2.901502 2.497928 1.518798 2.906082 12 H 1.073981 2.122476 3.358101 3.789494 3.689039 13 H 2.121992 1.073147 2.139210 3.343819 3.769468 14 H 3.343896 2.139236 1.073148 2.121863 3.293283 15 H 3.789486 3.357981 2.122292 1.073977 2.637386 16 H 3.671443 3.370239 2.769233 2.506408 1.063314 17 O 4.811335 5.107914 4.453321 3.307930 2.435884 18 O 3.308007 4.453495 5.108045 4.811216 3.476126 19 H 2.506314 2.769280 3.370605 3.671599 2.181061 20 H 2.160406 3.372055 3.829272 3.330064 3.467510 21 H 2.095384 2.921748 3.417087 3.242743 4.296510 22 H 3.329601 3.829060 3.371932 2.160377 2.963285 23 H 3.243553 3.418309 2.922555 2.095559 3.920735 6 7 8 9 10 6 C 0.000000 7 O 1.395518 0.000000 8 C 2.289033 1.395543 0.000000 9 C 2.310344 2.308274 1.481464 0.000000 10 C 3.474930 3.188733 2.916496 2.906352 0.000000 11 C 2.916083 3.188078 3.474307 3.253515 1.558837 12 H 4.466548 4.041402 2.976319 2.637286 2.211214 13 H 5.046215 5.288450 4.456126 3.293203 3.459360 14 H 4.455993 5.288432 5.046472 3.769844 3.973165 15 H 2.976276 4.041249 4.466520 3.689113 3.527468 16 H 2.210788 3.278951 3.306582 2.181129 4.106756 17 O 1.191166 2.266915 3.416096 3.476024 4.312587 18 O 3.416091 2.266933 1.191162 2.435961 3.408129 19 H 3.306428 3.278902 2.210813 1.063306 3.570453 20 H 3.359010 2.660570 2.426505 2.964327 1.078955 21 H 4.520629 4.200576 3.910335 3.920906 1.084764 22 H 2.425248 2.658775 3.357254 3.466137 2.199141 23 H 3.909545 4.199536 4.520018 4.296439 2.163577 11 12 13 14 15 11 C 0.000000 12 H 3.527440 0.000000 13 H 3.973405 2.446831 0.000000 14 H 3.459360 4.226197 2.450431 0.000000 15 H 2.211247 4.845530 4.225952 2.446459 0.000000 16 H 3.570269 4.413455 3.915864 2.977402 2.585056 17 O 3.407883 5.576935 5.999275 5.001802 3.066283 18 O 4.311876 3.066361 5.002121 5.999595 5.576853 19 H 4.106493 2.584926 2.977392 3.916500 4.413601 20 H 2.199149 2.495878 4.267190 4.897140 4.200880 21 H 2.163529 2.568737 3.766583 4.437587 4.181833 22 H 1.078966 4.200202 4.896874 4.267049 2.496174 23 H 1.084779 4.182556 4.438958 3.767274 2.568619 16 17 18 19 20 16 H 0.000000 17 O 2.813301 0.000000 18 O 4.443292 4.478234 0.000000 19 H 2.641001 4.443111 2.813427 0.000000 20 H 4.460719 4.216943 2.688411 3.697835 0.000000 21 H 5.086918 5.278612 4.218643 4.465569 1.731033 22 H 3.697070 2.687731 4.215115 4.459470 2.355656 23 H 4.465535 4.217720 5.277907 5.087180 2.879268 21 22 23 21 H 0.000000 22 H 2.879814 0.000000 23 H 2.247979 1.730927 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372613 1.362737 0.106848 2 6 0 2.297819 0.698486 -0.654654 3 6 0 2.297748 -0.699076 -0.654251 4 6 0 1.372367 -1.362828 0.107357 5 6 0 -0.385896 -0.686644 -1.142306 6 6 0 -1.437875 -1.144451 -0.205084 7 8 0 -1.967084 0.000084 0.392785 8 6 0 -1.437774 1.144581 -0.205125 9 6 0 -0.385866 0.686526 -1.142362 10 6 0 0.941647 0.779618 1.441419 11 6 0 0.940948 -0.779219 1.441534 12 1 0 1.242850 2.422714 -0.007367 13 1 0 2.852199 1.224656 -1.407949 14 1 0 2.852144 -1.225775 -1.407166 15 1 0 1.242542 -2.422815 -0.006653 16 1 0 -0.076070 -1.320650 -1.937718 17 8 0 -1.817213 -2.239033 0.072170 18 8 0 -1.816982 2.239201 0.072139 19 1 0 -0.076083 1.320351 -1.937925 20 1 0 -0.010041 1.178487 1.756598 21 1 0 1.670723 1.123888 2.167118 22 1 0 -0.011373 -1.177169 1.756000 23 1 0 1.668959 -1.124090 2.168038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022792 0.9009222 0.6866070 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2964644638 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_QST2_exo_take3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591222 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.80D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.53D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.65D-10 2.78D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.50D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.76D-13 2.62D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.36D-14 5.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 40 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.32D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-01 9.59D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-02 4.38D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.83D-04 2.86D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.87D-06 2.66D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.16D-08 2.29D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.27D-10 2.19D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.12D-12 1.62D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 9.86D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 475 with 72 vectors. Isotropic polarizability for W= 0.000000 96.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50655 -1.44278 Alpha occ. eigenvalues -- -1.39049 -1.17842 -1.11760 -1.04656 -1.04308 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84843 -0.83771 -0.79470 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69208 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61806 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51785 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05808 0.09590 0.21745 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28732 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40577 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47683 0.49054 0.56539 0.57762 0.64787 Alpha virt. eigenvalues -- 0.67555 0.68331 0.72612 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90479 0.93510 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98419 1.00144 1.01705 1.03181 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07856 1.07984 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13162 1.16328 1.18562 1.21674 1.23285 Alpha virt. eigenvalues -- 1.26239 1.26630 1.29434 1.29752 1.30152 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34171 1.35383 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42169 1.43182 1.50877 1.54294 Alpha virt. eigenvalues -- 1.60818 1.64330 1.70227 1.76964 1.77254 Alpha virt. eigenvalues -- 1.82425 1.88872 1.90565 1.93182 1.93629 Alpha virt. eigenvalues -- 1.96266 1.96588 2.00683 2.02866 2.09146 Alpha virt. eigenvalues -- 2.14256 2.16491 2.32312 2.43101 2.51571 Alpha virt. eigenvalues -- 2.64007 3.29753 3.57297 3.74201 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466292 0.441508 -0.103384 -0.041957 -0.019634 0.001198 2 C 0.441508 5.267114 0.422034 -0.103385 -0.030610 0.000286 3 C -0.103384 0.422034 5.267119 0.441475 -0.026795 0.000026 4 C -0.041957 -0.103385 0.441475 5.466279 0.046150 -0.005689 5 C -0.019634 -0.030610 -0.026795 0.046150 5.966755 0.145207 6 C 0.001198 0.000286 0.000026 -0.005689 0.145207 4.406720 7 O -0.000442 -0.000014 -0.000014 -0.000443 -0.104352 0.185062 8 C -0.005690 0.000027 0.000285 0.001198 -0.075611 -0.082153 9 C 0.046130 -0.026798 -0.030584 -0.019629 0.187417 -0.075633 10 C 0.263958 -0.105639 0.009931 -0.063639 -0.002607 0.002130 11 C -0.063626 0.009940 -0.105598 0.263957 -0.015599 -0.018076 12 H 0.397118 -0.036356 0.003160 0.000028 0.000446 -0.000021 13 H -0.036909 0.404822 -0.034953 0.002528 -0.000005 0.000002 14 H 0.002528 -0.034946 0.404828 -0.036926 0.000893 -0.000020 15 H 0.000028 0.003161 -0.036377 0.397119 -0.009922 0.000763 16 H 0.000604 -0.000014 -0.005091 -0.009597 0.395173 -0.025843 17 O 0.000001 0.000002 0.000031 -0.000238 -0.082103 0.565246 18 O -0.000238 0.000031 0.000002 0.000001 0.003661 -0.001272 19 H -0.009600 -0.005094 -0.000014 0.000604 -0.024586 0.002258 20 H -0.042820 0.003846 -0.000266 0.002907 0.000570 -0.000183 21 H -0.053601 -0.001976 0.000169 0.003718 -0.000019 0.000004 22 H 0.002905 -0.000265 0.003845 -0.042836 -0.004786 0.002823 23 H 0.003718 0.000165 -0.001966 -0.053565 0.001203 0.000034 7 8 9 10 11 12 1 C -0.000442 -0.005690 0.046130 0.263958 -0.063626 0.397118 2 C -0.000014 0.000027 -0.026798 -0.105639 0.009940 -0.036356 3 C -0.000014 0.000285 -0.030584 0.009931 -0.105598 0.003160 4 C -0.000443 0.001198 -0.019629 -0.063639 0.263957 0.000028 5 C -0.104352 -0.075611 0.187417 -0.002607 -0.015599 0.000446 6 C 0.185062 -0.082153 -0.075633 0.002130 -0.018076 -0.000021 7 O 8.640013 0.185097 -0.104350 0.000847 0.000843 0.000022 8 C 0.185097 4.406596 0.145219 -0.018062 0.002128 0.000762 9 C -0.104350 0.145219 5.966738 -0.015577 -0.002611 -0.009924 10 C 0.000847 -0.018062 -0.015577 5.494905 0.219269 -0.033035 11 C 0.000843 0.002128 -0.002611 0.219269 5.494936 0.002203 12 H 0.000022 0.000762 -0.009924 -0.033035 0.002203 0.415088 13 H 0.000000 -0.000020 0.000893 0.001921 -0.000001 -0.002020 14 H 0.000000 0.000002 -0.000005 -0.000001 0.001922 -0.000032 15 H 0.000022 -0.000021 0.000446 0.002203 -0.033025 0.000001 16 H 0.001394 0.002257 -0.024577 0.000012 0.000206 -0.000007 17 O -0.045014 -0.001272 0.003662 0.000035 -0.002746 0.000000 18 O -0.045012 0.565252 -0.082091 -0.002743 0.000035 0.001407 19 H 0.001395 -0.025842 0.395169 0.000205 0.000012 0.000216 20 H 0.000583 0.002833 -0.004763 0.380081 -0.032872 -0.000603 21 H 0.000026 0.000034 0.001202 0.396842 -0.043411 -0.000868 22 H 0.000597 -0.000185 0.000573 -0.032878 0.380055 -0.000038 23 H 0.000026 0.000004 -0.000019 -0.043399 0.396845 -0.000021 13 14 15 16 17 18 1 C -0.036909 0.002528 0.000028 0.000604 0.000001 -0.000238 2 C 0.404822 -0.034946 0.003161 -0.000014 0.000002 0.000031 3 C -0.034953 0.404828 -0.036377 -0.005091 0.000031 0.000002 4 C 0.002528 -0.036926 0.397119 -0.009597 -0.000238 0.000001 5 C -0.000005 0.000893 -0.009922 0.395173 -0.082103 0.003661 6 C 0.000002 -0.000020 0.000763 -0.025843 0.565246 -0.001272 7 O 0.000000 0.000000 0.000022 0.001394 -0.045014 -0.045012 8 C -0.000020 0.000002 -0.000021 0.002257 -0.001272 0.565252 9 C 0.000893 -0.000005 0.000446 -0.024577 0.003662 -0.082091 10 C 0.001921 -0.000001 0.002203 0.000012 0.000035 -0.002743 11 C -0.000001 0.001922 -0.033025 0.000206 -0.002746 0.000035 12 H -0.002020 -0.000032 0.000001 -0.000007 0.000000 0.001407 13 H 0.422452 -0.001636 -0.000032 0.000000 0.000000 0.000000 14 H -0.001636 0.422457 -0.002022 0.000138 0.000000 0.000000 15 H -0.000032 -0.002022 0.415098 0.000216 0.001408 0.000000 16 H 0.000000 0.000138 0.000216 0.378447 -0.000911 -0.000003 17 O 0.000000 0.000000 0.001408 -0.000911 8.142156 -0.000001 18 O 0.000000 0.000000 0.000000 -0.000003 -0.000001 8.142123 19 H 0.000138 0.000000 -0.000007 -0.000122 -0.000003 -0.000911 20 H -0.000026 0.000001 -0.000038 -0.000008 -0.000009 0.003007 21 H -0.000026 -0.000006 -0.000021 0.000001 0.000000 -0.000020 22 H 0.000001 -0.000026 -0.000600 0.000035 0.003003 -0.000009 23 H -0.000006 -0.000026 -0.000871 0.000001 -0.000020 0.000000 19 20 21 22 23 1 C -0.009600 -0.042820 -0.053601 0.002905 0.003718 2 C -0.005094 0.003846 -0.001976 -0.000265 0.000165 3 C -0.000014 -0.000266 0.000169 0.003845 -0.001966 4 C 0.000604 0.002907 0.003718 -0.042836 -0.053565 5 C -0.024586 0.000570 -0.000019 -0.004786 0.001203 6 C 0.002258 -0.000183 0.000004 0.002823 0.000034 7 O 0.001395 0.000583 0.000026 0.000597 0.000026 8 C -0.025842 0.002833 0.000034 -0.000185 0.000004 9 C 0.395169 -0.004763 0.001202 0.000573 -0.000019 10 C 0.000205 0.380081 0.396842 -0.032878 -0.043399 11 C 0.000012 -0.032872 -0.043411 0.380055 0.396845 12 H 0.000216 -0.000603 -0.000868 -0.000038 -0.000021 13 H 0.000138 -0.000026 -0.000026 0.000001 -0.000006 14 H 0.000000 0.000001 -0.000006 -0.000026 -0.000026 15 H -0.000007 -0.000038 -0.000021 -0.000600 -0.000871 16 H -0.000122 -0.000008 0.000001 0.000035 0.000001 17 O -0.000003 -0.000009 0.000000 0.003003 -0.000020 18 O -0.000911 0.003007 -0.000020 -0.000009 0.000000 19 H 0.378467 0.000034 0.000001 -0.000008 0.000001 20 H 0.000034 0.457468 -0.025148 -0.004041 0.001856 21 H 0.000001 -0.025148 0.472132 0.001861 -0.006037 22 H -0.000008 -0.004041 0.001861 0.457512 -0.025164 23 H 0.000001 0.001856 -0.006037 -0.025164 0.472111 Mulliken charges: 1 1 C -0.248086 2 C -0.207839 3 C -0.207864 4 C -0.248060 5 C -0.350845 6 C 0.897133 7 O -0.716287 8 C 0.897163 9 C -0.350891 10 C -0.454760 11 C -0.454785 12 H 0.262474 13 H 0.242876 14 H 0.242876 15 H 0.262471 16 H 0.287689 17 O -0.583225 18 O -0.583217 19 H 0.287686 20 H 0.257590 21 H 0.255142 22 H 0.257628 23 H 0.255131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014389 2 C 0.035037 3 C 0.035012 4 C 0.014410 5 C -0.063157 6 C 0.897133 7 O -0.716287 8 C 0.897163 9 C -0.063205 10 C 0.057973 11 C 0.057974 17 O -0.583225 18 O -0.583217 APT charges: 1 1 C -0.059616 2 C -0.094282 3 C -0.094235 4 C -0.059586 5 C -0.090372 6 C 1.222304 7 O -0.869368 8 C 1.222292 9 C -0.090221 10 C 0.049063 11 C 0.049042 12 H 0.038231 13 H 0.058618 14 H 0.058603 15 H 0.038199 16 H 0.039266 17 O -0.765559 18 O -0.765548 19 H 0.039239 20 H 0.028689 21 H 0.008252 22 H 0.028718 23 H 0.008271 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021386 2 C -0.035664 3 C -0.035632 4 C -0.021387 5 C -0.051106 6 C 1.222304 7 O -0.869368 8 C 1.222292 9 C -0.050982 10 C 0.086004 11 C 0.086032 17 O -0.765559 18 O -0.765548 Electronic spatial extent (au): = 1847.4463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5117 Y= -0.0001 Z= -2.2072 Tot= 5.9373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0095 YY= -84.6383 ZZ= -70.1074 XY= -0.0013 XZ= 2.0887 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7577 YY= -4.3866 ZZ= 10.1443 XY= -0.0013 XZ= 2.0887 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5729 YYY= -0.0048 ZZZ= 1.6718 XYY= 30.7265 XXY= 0.0025 XXZ= -14.3751 XZZ= 0.5405 YZZ= 0.0002 YYZ= -5.9655 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5599 YYYY= -857.6187 ZZZZ= -408.7364 XXXY= -0.0139 XXXZ= -12.8962 YYYX= -0.0070 YYYZ= 0.0030 ZZZX= -7.5778 ZZZY= -0.0078 XXYY= -375.4302 XXZZ= -245.9179 YYZZ= -186.0739 XXYZ= 0.0064 YYXZ= -0.9526 ZZXY= -0.0015 N-N= 8.242964644638D+02 E-N=-3.065713958160D+03 KE= 6.044421436293D+02 Exact polarizability: 102.636 0.000 111.377 -5.197 -0.003 74.905 Approx polarizability: 99.865 0.001 122.582 -7.891 -0.004 70.675 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 --- -647.7168 -1.7270 -0.7706 -0.0006 -0.0004 -0.0003 Low frequencies --- 1.9835 42.3969 131.4325 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9082657 19.1420649 8.9224765 Diagonal vibrational hyperpolarizability: 322.4104604 -0.0233156 -9.9833804 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 -- -647.7168 42.3968 131.4325 Red. masses -- 7.8756 4.4549 6.9184 Frc consts -- 1.9467 0.0047 0.0704 IR Inten -- 67.5000 0.5152 0.0051 Raman Activ -- 122.9293 0.4898 3.1641 Depolar (P) -- 0.5618 0.7500 0.7500 Depolar (U) -- 0.7194 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.17 0.11 0.04 -0.11 -0.19 0.04 -0.06 2 6 -0.04 0.10 0.04 0.05 -0.09 -0.07 -0.10 0.14 -0.04 3 6 -0.04 -0.10 0.04 -0.05 -0.09 0.07 0.10 0.14 0.04 4 6 0.33 -0.09 0.17 -0.11 0.04 0.11 0.19 0.04 0.06 5 6 -0.29 0.11 -0.23 0.02 0.02 -0.03 -0.02 -0.15 0.04 6 6 -0.03 0.01 0.00 0.00 -0.05 -0.08 -0.11 -0.06 -0.02 7 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 8 6 -0.03 -0.01 0.00 0.00 -0.05 0.08 0.11 -0.06 0.02 9 6 -0.29 -0.11 -0.23 -0.02 0.02 0.03 0.02 -0.15 -0.04 10 6 0.01 0.00 0.00 0.11 0.19 -0.05 -0.04 0.03 -0.01 11 6 0.01 0.00 0.00 -0.11 0.19 0.05 0.04 0.03 0.01 12 1 0.13 0.06 0.07 0.17 0.04 -0.20 -0.35 0.02 -0.09 13 1 -0.21 0.00 -0.15 0.07 -0.19 -0.12 -0.18 0.18 -0.07 14 1 -0.21 0.00 -0.15 -0.07 -0.19 0.12 0.18 0.18 0.07 15 1 0.13 -0.06 0.07 -0.17 0.04 0.20 0.35 0.02 0.09 16 1 0.21 -0.04 0.10 0.05 0.07 -0.04 0.00 -0.20 0.08 17 8 0.02 0.00 0.00 -0.01 -0.07 -0.18 -0.32 -0.01 -0.11 18 8 0.02 0.00 0.00 0.01 -0.07 0.18 0.32 -0.01 0.11 19 1 0.21 0.04 0.10 -0.05 0.07 0.04 0.00 -0.20 -0.08 20 1 -0.02 0.01 -0.10 0.18 0.34 -0.02 -0.03 -0.01 0.07 21 1 -0.10 -0.03 0.13 0.19 0.14 -0.11 0.01 0.08 -0.09 22 1 -0.02 -0.01 -0.10 -0.18 0.35 0.02 0.03 -0.01 -0.07 23 1 -0.10 0.03 0.13 -0.19 0.14 0.11 -0.01 0.08 0.09 4 5 6 A A A Frequencies -- 155.0483 192.6653 230.1327 Red. masses -- 8.9869 13.6438 5.5503 Frc consts -- 0.1273 0.2984 0.1732 IR Inten -- 6.3352 0.2303 0.8703 Raman Activ -- 1.5737 0.1590 2.2014 Depolar (P) -- 0.4316 0.7498 0.7500 Depolar (U) -- 0.6029 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.02 -0.08 0.00 0.01 0.23 0.13 0.19 2 6 0.12 0.00 -0.05 -0.07 0.00 0.03 0.10 0.10 0.09 3 6 0.12 0.00 -0.05 -0.07 0.00 0.03 -0.10 0.10 -0.09 4 6 0.18 0.00 0.02 -0.08 0.00 0.01 -0.23 0.13 -0.19 5 6 0.05 0.00 0.19 -0.02 0.00 -0.10 0.04 -0.12 0.06 6 6 -0.12 0.01 0.03 0.13 0.01 0.04 -0.04 -0.07 0.06 7 8 -0.11 0.00 0.04 0.60 0.00 0.50 0.00 -0.05 0.00 8 6 -0.12 -0.01 0.03 0.13 -0.01 0.04 0.04 -0.07 -0.06 9 6 0.05 0.00 0.19 -0.02 0.00 -0.10 -0.04 -0.12 -0.06 10 6 0.23 0.00 0.03 -0.12 0.00 0.00 0.08 0.05 0.09 11 6 0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 0.05 -0.09 12 1 0.20 0.01 0.04 -0.08 0.00 0.00 0.25 0.14 0.22 13 1 0.07 0.00 -0.08 -0.05 0.00 0.04 0.16 0.12 0.15 14 1 0.07 0.00 -0.08 -0.05 0.00 0.04 -0.16 0.12 -0.15 15 1 0.20 -0.01 0.04 -0.08 0.00 0.00 -0.25 0.14 -0.22 16 1 0.05 0.02 0.17 -0.09 0.00 -0.13 -0.08 -0.15 0.02 17 8 -0.33 0.02 -0.19 -0.15 0.04 -0.23 -0.10 -0.05 0.06 18 8 -0.33 -0.02 -0.20 -0.15 -0.04 -0.23 0.10 -0.05 -0.06 19 1 0.05 -0.02 0.17 -0.09 0.00 -0.13 0.08 -0.15 -0.02 20 1 0.22 -0.02 0.04 -0.12 -0.02 0.01 0.09 0.12 0.04 21 1 0.24 0.01 0.02 -0.12 0.00 0.00 0.05 -0.10 0.20 22 1 0.22 0.02 0.04 -0.12 0.02 0.01 -0.09 0.13 -0.04 23 1 0.24 -0.01 0.02 -0.12 0.01 0.00 -0.05 -0.10 -0.20 7 8 9 A A A Frequencies -- 263.2676 265.2287 403.2838 Red. masses -- 1.9100 3.7239 3.4720 Frc consts -- 0.0780 0.1543 0.3327 IR Inten -- 0.0294 3.6601 5.7837 Raman Activ -- 0.8058 4.9107 12.1941 Depolar (P) -- 0.7499 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.06 0.00 -0.09 -0.10 -0.02 -0.04 2 6 -0.06 0.04 -0.04 0.20 0.01 0.07 0.08 0.00 0.13 3 6 0.04 0.04 0.03 0.21 0.00 0.08 0.08 0.00 0.13 4 6 0.04 0.00 0.01 0.07 0.00 -0.09 -0.10 0.02 -0.04 5 6 -0.01 0.00 -0.02 -0.03 0.00 0.01 -0.09 -0.01 -0.15 6 6 0.00 0.00 -0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 7 8 0.00 0.01 0.00 -0.01 0.00 0.05 0.05 0.00 -0.04 8 6 0.00 0.00 0.00 -0.03 0.00 0.05 -0.03 0.00 -0.06 9 6 0.02 0.00 0.02 -0.03 0.00 0.02 -0.09 0.01 -0.15 10 6 0.17 -0.03 0.06 -0.12 0.00 -0.16 0.15 0.01 0.05 11 6 -0.15 -0.03 -0.04 -0.15 0.00 -0.17 0.15 -0.01 0.05 12 1 -0.11 -0.01 0.01 0.09 0.01 -0.11 -0.16 -0.03 -0.08 13 1 -0.13 0.04 -0.09 0.37 0.01 0.20 0.21 -0.01 0.22 14 1 0.09 0.04 0.08 0.39 0.00 0.22 0.21 0.01 0.22 15 1 0.10 -0.01 0.00 0.11 -0.01 -0.11 -0.16 0.03 -0.08 16 1 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 17 8 0.03 0.00 0.04 -0.05 0.02 0.08 -0.06 0.04 0.07 18 8 -0.02 0.00 -0.05 -0.05 -0.01 0.07 -0.06 -0.04 0.07 19 1 0.00 0.00 0.01 -0.05 0.00 0.01 -0.10 0.00 -0.17 20 1 0.31 0.12 0.31 -0.14 0.02 -0.25 0.20 0.00 0.25 21 1 0.42 -0.23 -0.11 -0.20 -0.04 -0.06 0.32 0.01 -0.13 22 1 -0.29 0.13 -0.28 -0.19 0.00 -0.30 0.20 0.00 0.25 23 1 -0.40 -0.23 0.11 -0.27 0.00 -0.04 0.32 -0.01 -0.13 10 11 12 A A A Frequencies -- 436.1763 483.8031 588.0923 Red. masses -- 8.3111 6.0050 4.1030 Frc consts -- 0.9316 0.8281 0.8361 IR Inten -- 11.0789 0.3524 0.2497 Raman Activ -- 1.5559 10.4224 5.7889 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.06 0.05 0.00 -0.02 0.02 0.03 -0.15 2 6 -0.07 -0.01 -0.10 -0.02 0.02 -0.08 0.20 0.14 0.00 3 6 -0.07 0.01 -0.10 0.02 0.02 0.08 -0.20 0.14 0.00 4 6 0.07 0.00 0.06 -0.05 0.00 0.02 -0.02 0.03 0.15 5 6 0.18 -0.03 -0.07 0.24 -0.04 0.27 -0.02 0.03 -0.02 6 6 0.07 0.01 -0.08 0.13 0.07 0.14 -0.02 -0.02 -0.01 7 8 0.19 0.00 -0.22 0.00 0.06 0.00 0.00 -0.03 0.00 8 6 0.07 -0.01 -0.08 -0.13 0.07 -0.14 0.02 -0.02 0.01 9 6 0.18 0.03 -0.07 -0.24 -0.04 -0.27 0.02 0.03 0.02 10 6 -0.07 -0.01 0.02 0.03 -0.11 -0.04 0.03 -0.15 -0.16 11 6 -0.07 0.01 0.02 -0.03 -0.11 0.04 -0.03 -0.15 0.16 12 1 0.15 0.02 0.12 -0.03 -0.01 0.03 -0.03 0.05 0.07 13 1 -0.20 0.01 -0.18 -0.05 -0.03 -0.13 0.47 0.06 0.14 14 1 -0.20 -0.01 -0.18 0.05 -0.03 0.13 -0.47 0.06 -0.14 15 1 0.15 -0.02 0.12 0.03 -0.01 -0.03 0.03 0.05 -0.07 16 1 0.23 0.01 -0.08 0.21 -0.19 0.38 0.04 0.06 -0.02 17 8 -0.22 0.20 0.24 0.03 0.04 -0.14 -0.02 -0.02 0.03 18 8 -0.22 -0.20 0.24 -0.03 0.04 0.14 0.02 -0.02 -0.03 19 1 0.23 -0.01 -0.07 -0.21 -0.19 -0.38 -0.04 0.06 0.02 20 1 -0.11 0.00 -0.11 0.06 -0.06 -0.03 0.08 -0.09 -0.11 21 1 -0.17 0.01 0.12 0.06 -0.12 -0.06 0.09 -0.09 -0.25 22 1 -0.11 0.00 -0.11 -0.06 -0.06 0.03 -0.08 -0.09 0.11 23 1 -0.17 -0.01 0.12 -0.06 -0.12 0.06 -0.09 -0.09 0.25 13 14 15 A A A Frequencies -- 619.4031 635.2715 648.8821 Red. masses -- 3.0796 5.8162 4.5374 Frc consts -- 0.6961 1.3830 1.1256 IR Inten -- 0.5129 0.0778 11.1569 Raman Activ -- 3.9504 16.4126 1.2355 Depolar (P) -- 0.7500 0.2755 0.7500 Depolar (U) -- 0.8571 0.4320 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 -0.02 -0.03 0.30 -0.02 -0.08 -0.04 0.00 2 6 0.09 -0.04 0.18 -0.15 0.03 0.18 0.03 -0.06 0.12 3 6 -0.09 -0.04 -0.18 -0.15 -0.03 0.18 -0.03 -0.06 -0.12 4 6 0.12 -0.04 0.02 -0.03 -0.30 -0.02 0.08 -0.04 0.00 5 6 -0.05 -0.07 0.05 0.06 0.02 0.05 0.20 0.12 -0.01 6 6 -0.01 0.05 0.06 0.06 0.05 0.05 0.15 -0.09 -0.05 7 8 0.00 0.06 0.00 -0.03 0.00 -0.03 0.00 -0.10 0.00 8 6 0.01 0.05 -0.06 0.06 -0.05 0.05 -0.15 -0.09 0.05 9 6 0.05 -0.07 -0.05 0.06 -0.02 0.05 -0.20 0.12 0.01 10 6 0.00 0.07 0.04 0.07 0.06 -0.20 -0.01 0.05 0.03 11 6 0.00 0.07 -0.04 0.07 -0.06 -0.20 0.01 0.05 -0.03 12 1 -0.02 -0.03 -0.05 -0.10 0.28 -0.14 0.02 -0.03 -0.03 13 1 0.28 0.06 0.39 -0.08 -0.20 0.06 0.13 0.01 0.25 14 1 -0.28 0.06 -0.39 -0.08 0.20 0.06 -0.13 0.01 -0.25 15 1 0.02 -0.03 0.05 -0.10 -0.28 -0.14 -0.02 -0.03 0.03 16 1 -0.11 -0.19 0.13 0.12 0.00 0.10 0.36 0.28 -0.08 17 8 0.06 -0.01 -0.07 -0.01 0.07 -0.02 -0.12 0.05 0.09 18 8 -0.06 -0.01 0.07 -0.01 -0.07 -0.01 0.12 0.05 -0.09 19 1 0.11 -0.19 -0.13 0.12 0.00 0.10 -0.36 0.28 0.08 20 1 0.07 0.10 0.22 0.11 -0.02 0.05 0.04 0.07 0.16 21 1 0.18 0.04 -0.12 0.16 -0.12 -0.22 0.12 0.02 -0.08 22 1 -0.07 0.10 -0.22 0.11 0.02 0.05 -0.04 0.07 -0.16 23 1 -0.18 0.04 0.12 0.16 0.12 -0.22 -0.12 0.02 0.08 16 17 18 A A A Frequencies -- 685.7480 791.5284 810.4172 Red. masses -- 10.5902 8.3387 3.4261 Frc consts -- 2.9341 3.0781 1.3258 IR Inten -- 1.7413 20.7654 3.5220 Raman Activ -- 10.3072 0.4397 5.9660 Depolar (P) -- 0.1274 0.7500 0.3475 Depolar (U) -- 0.2261 0.8571 0.5158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.04 0.00 0.00 -0.01 -0.06 -0.02 2 6 0.05 0.00 -0.03 -0.04 -0.03 0.01 0.05 0.02 0.03 3 6 0.05 0.00 -0.03 0.04 -0.03 -0.01 0.05 -0.02 0.03 4 6 -0.02 0.11 -0.01 0.04 0.00 0.00 -0.01 0.06 -0.02 5 6 0.00 0.05 -0.05 -0.12 0.35 0.15 -0.04 0.03 -0.02 6 6 0.03 0.36 0.06 -0.13 -0.04 0.28 0.20 -0.05 0.19 7 8 -0.21 0.00 0.13 0.00 -0.03 0.00 -0.04 0.00 -0.13 8 6 0.03 -0.36 0.06 0.13 -0.04 -0.28 0.20 0.05 0.19 9 6 0.00 -0.05 -0.05 0.12 0.35 -0.15 -0.04 -0.03 -0.02 10 6 -0.02 -0.02 0.05 -0.01 0.00 0.01 -0.03 0.01 0.00 11 6 -0.02 0.02 0.05 0.01 0.00 -0.01 -0.03 -0.01 0.00 12 1 -0.13 -0.13 -0.05 0.11 0.03 0.06 -0.37 -0.14 -0.25 13 1 -0.03 0.06 -0.04 -0.07 -0.01 0.01 -0.30 0.00 -0.25 14 1 -0.03 -0.06 -0.04 0.07 -0.01 -0.01 -0.30 0.00 -0.25 15 1 -0.13 0.13 -0.05 -0.11 0.03 -0.06 -0.37 0.14 -0.25 16 1 -0.20 -0.21 0.08 -0.03 0.30 0.24 -0.06 0.03 -0.03 17 8 0.10 0.39 -0.09 -0.08 -0.21 0.01 -0.06 -0.02 -0.04 18 8 0.10 -0.39 -0.09 0.08 -0.21 -0.01 -0.06 0.02 -0.04 19 1 -0.20 0.21 0.08 0.03 0.30 -0.24 -0.06 -0.03 -0.03 20 1 0.00 0.06 0.04 0.01 0.01 0.09 0.03 0.09 0.07 21 1 0.01 0.01 0.01 0.07 -0.01 -0.05 0.04 -0.05 -0.04 22 1 0.00 -0.06 0.04 -0.01 0.01 -0.09 0.02 -0.09 0.07 23 1 0.01 -0.01 0.01 -0.07 -0.01 0.05 0.04 0.05 -0.04 19 20 21 A A A Frequencies -- 819.4248 847.7675 861.3190 Red. masses -- 1.4503 6.5421 3.5381 Frc consts -- 0.5737 2.7703 1.5465 IR Inten -- 131.1258 1.6510 12.2581 Raman Activ -- 7.8722 10.2433 16.5561 Depolar (P) -- 0.2206 0.7500 0.0224 Depolar (U) -- 0.3614 0.8571 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 -0.02 0.04 -0.01 0.03 0.14 -0.10 2 6 -0.04 -0.02 -0.05 -0.04 -0.04 0.02 0.07 0.01 -0.04 3 6 -0.04 0.02 -0.05 0.04 -0.04 -0.02 0.07 -0.01 -0.04 4 6 0.01 -0.04 -0.01 0.02 0.04 0.01 0.03 -0.14 -0.10 5 6 -0.02 -0.02 -0.03 0.14 0.02 0.17 0.02 -0.01 0.00 6 6 0.07 -0.01 0.06 -0.33 0.03 -0.26 -0.03 0.00 -0.02 7 8 -0.03 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 8 6 0.07 0.01 0.06 0.33 0.03 0.26 -0.03 0.00 -0.02 9 6 -0.02 0.02 -0.03 -0.14 0.02 -0.17 0.02 0.01 0.00 10 6 -0.02 0.00 0.04 -0.04 -0.01 0.00 -0.05 0.21 0.17 11 6 -0.02 0.00 0.04 0.04 -0.01 0.00 -0.05 -0.21 0.17 12 1 0.37 0.12 0.21 0.16 0.07 0.04 -0.07 0.11 -0.40 13 1 0.31 0.04 0.25 0.05 -0.01 0.11 -0.05 -0.11 -0.21 14 1 0.31 -0.04 0.25 -0.05 -0.01 -0.11 -0.05 0.11 -0.21 15 1 0.37 -0.12 0.21 -0.16 0.07 -0.04 -0.07 -0.11 -0.40 16 1 -0.29 0.01 -0.16 0.33 0.03 0.25 -0.10 0.03 -0.09 17 8 -0.01 0.00 -0.02 0.07 -0.04 0.07 0.01 0.00 0.01 18 8 -0.01 0.00 -0.02 -0.07 -0.04 -0.07 0.01 0.00 0.01 19 1 -0.29 -0.01 -0.16 -0.33 0.03 -0.25 -0.10 -0.03 -0.09 20 1 0.02 0.05 0.10 0.00 -0.04 0.16 -0.08 0.21 0.09 21 1 0.04 -0.01 -0.02 0.04 -0.01 -0.08 -0.06 0.17 0.19 22 1 0.02 -0.05 0.10 0.00 -0.04 -0.16 -0.09 -0.21 0.09 23 1 0.04 0.01 -0.02 -0.04 -0.01 0.08 -0.06 -0.17 0.20 22 23 24 A A A Frequencies -- 897.3008 926.2299 937.8964 Red. masses -- 1.1942 7.1364 1.7706 Frc consts -- 0.5665 3.6072 0.9176 IR Inten -- 4.4134 1.1638 0.9697 Raman Activ -- 10.1438 4.0387 16.0196 Depolar (P) -- 0.4461 0.5380 0.7500 Depolar (U) -- 0.6170 0.6996 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.03 0.12 -0.05 2 6 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.08 -0.05 -0.02 3 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.08 -0.05 0.02 4 6 0.01 0.02 0.00 -0.01 -0.01 -0.03 0.03 0.12 0.05 5 6 -0.01 0.02 0.02 -0.27 0.03 0.28 -0.05 -0.02 -0.01 6 6 -0.01 0.00 -0.01 0.01 0.06 -0.06 0.05 -0.01 0.00 7 8 0.02 0.00 0.00 0.28 0.00 -0.27 0.00 -0.01 0.00 8 6 -0.01 0.00 -0.01 0.01 -0.06 -0.06 -0.05 -0.01 0.00 9 6 -0.01 -0.02 0.02 -0.27 -0.03 0.28 0.05 -0.02 0.01 10 6 -0.07 0.02 0.00 0.03 0.01 0.02 -0.04 -0.04 0.01 11 6 -0.07 -0.02 0.00 0.03 -0.01 0.02 0.04 -0.04 -0.01 12 1 0.04 -0.02 0.00 -0.09 -0.01 -0.07 0.50 0.21 0.20 13 1 0.05 0.06 0.05 0.19 0.03 0.13 0.16 -0.06 0.14 14 1 0.05 -0.06 0.05 0.19 -0.03 0.13 -0.16 -0.06 -0.14 15 1 0.04 0.02 0.00 -0.08 0.01 -0.07 -0.50 0.21 -0.20 16 1 0.24 -0.02 0.16 -0.15 0.14 0.27 0.09 -0.09 0.10 17 8 0.00 0.00 0.00 0.05 0.09 -0.03 -0.01 0.01 0.00 18 8 0.00 0.00 0.00 0.05 -0.09 -0.03 0.01 0.01 0.00 19 1 0.24 0.02 0.16 -0.15 -0.14 0.27 -0.09 -0.09 -0.10 20 1 0.15 0.34 0.28 -0.07 -0.11 -0.11 -0.01 -0.09 0.17 21 1 0.27 -0.26 -0.21 -0.11 0.14 0.10 0.06 -0.09 -0.07 22 1 0.15 -0.34 0.28 -0.07 0.11 -0.11 0.01 -0.09 -0.17 23 1 0.27 0.26 -0.21 -0.11 -0.14 0.10 -0.06 -0.09 0.07 25 26 27 A A A Frequencies -- 952.8400 973.9061 1009.8768 Red. masses -- 2.3845 1.2459 7.6793 Frc consts -- 1.2755 0.6963 4.6143 IR Inten -- 3.4091 21.5669 101.7127 Raman Activ -- 1.4818 23.2772 0.1498 Depolar (P) -- 0.7500 0.5497 0.7500 Depolar (U) -- 0.8571 0.7094 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.09 -0.02 0.01 -0.04 0.00 0.03 -0.02 2 6 0.10 -0.01 -0.04 -0.03 0.02 -0.04 -0.01 -0.01 -0.01 3 6 -0.10 -0.01 0.04 -0.03 -0.02 -0.04 0.01 -0.01 0.01 4 6 0.00 0.07 0.09 -0.02 -0.01 -0.04 0.00 0.03 0.02 5 6 -0.01 0.01 0.01 0.00 0.02 -0.03 0.14 -0.04 -0.14 6 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.00 -0.12 0.04 7 8 0.00 -0.01 0.00 -0.02 0.00 0.01 0.00 0.55 0.00 8 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 -0.12 -0.04 9 6 0.01 0.01 -0.01 0.00 -0.02 -0.03 -0.14 -0.04 0.14 10 6 -0.03 -0.02 0.19 0.02 0.00 0.04 -0.01 -0.01 0.01 11 6 0.03 -0.02 -0.19 0.02 0.00 0.04 0.01 -0.01 -0.01 12 1 -0.22 0.02 -0.33 -0.09 0.00 -0.07 0.05 0.04 0.01 13 1 0.12 -0.20 -0.16 0.27 0.07 0.21 0.09 -0.03 0.05 14 1 -0.12 -0.20 0.16 0.27 -0.07 0.21 -0.09 -0.03 -0.05 15 1 0.22 0.02 0.33 -0.09 0.00 -0.07 -0.05 0.04 -0.01 16 1 0.07 -0.02 0.06 0.46 -0.09 0.26 0.27 0.25 -0.33 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 19 1 -0.07 -0.02 -0.06 0.46 0.09 0.26 -0.27 0.25 0.33 20 1 -0.11 -0.21 0.18 -0.07 -0.14 -0.05 -0.01 -0.02 0.03 21 1 -0.08 -0.12 0.28 -0.09 0.16 0.06 0.01 -0.03 0.00 22 1 0.11 -0.21 -0.18 -0.07 0.14 -0.05 0.01 -0.02 -0.03 23 1 0.08 -0.12 -0.28 -0.09 -0.16 0.06 -0.01 -0.03 0.00 28 29 30 A A A Frequencies -- 1066.1154 1067.3427 1097.1767 Red. masses -- 2.6861 1.7615 2.2147 Frc consts -- 1.7988 1.1823 1.5708 IR Inten -- 7.2046 4.7110 22.3369 Raman Activ -- 10.1474 14.9191 2.8552 Depolar (P) -- 0.2237 0.7497 0.7500 Depolar (U) -- 0.3657 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 -0.01 0.00 -0.07 0.02 0.01 0.11 0.02 2 6 -0.08 -0.12 0.08 0.02 0.04 -0.04 0.02 -0.05 0.15 3 6 -0.08 0.12 0.08 -0.02 0.03 0.03 -0.02 -0.05 -0.15 4 6 0.01 0.13 -0.01 0.00 -0.07 -0.02 -0.01 0.11 -0.02 5 6 -0.02 -0.01 -0.01 -0.09 0.03 0.03 -0.05 0.01 0.01 6 6 0.01 0.00 0.01 0.06 -0.05 -0.07 0.04 -0.03 -0.03 7 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 0.04 0.00 8 6 0.01 0.00 0.02 -0.06 -0.05 0.07 -0.04 -0.03 0.04 9 6 -0.01 0.01 -0.01 0.10 0.03 -0.03 0.05 0.01 -0.01 10 6 0.04 0.16 -0.05 0.04 0.02 0.03 0.02 -0.04 -0.08 11 6 0.04 -0.16 -0.05 -0.04 0.03 -0.03 -0.02 -0.04 0.08 12 1 0.43 -0.10 -0.12 0.03 -0.05 0.14 -0.18 0.06 -0.19 13 1 -0.11 -0.13 0.07 0.07 0.08 0.03 -0.46 -0.12 -0.26 14 1 -0.11 0.13 0.07 -0.07 0.07 -0.03 0.46 -0.12 0.26 15 1 0.43 0.10 -0.13 -0.04 -0.06 -0.13 0.18 0.06 0.19 16 1 0.10 -0.09 0.11 0.41 -0.18 0.41 0.14 -0.10 0.18 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 1 0.08 0.08 0.09 -0.41 -0.18 -0.41 -0.14 -0.10 -0.18 20 1 0.00 0.20 -0.22 -0.01 0.04 -0.17 0.03 -0.05 -0.03 21 1 -0.03 0.25 -0.02 -0.09 0.07 0.14 0.00 -0.07 -0.05 22 1 0.00 -0.20 -0.21 0.01 0.05 0.17 -0.03 -0.05 0.03 23 1 -0.02 -0.25 -0.03 0.09 0.08 -0.14 0.00 -0.07 0.06 31 32 33 A A A Frequencies -- 1116.5122 1149.1023 1161.0228 Red. masses -- 1.4135 1.5522 2.1287 Frc consts -- 1.0381 1.2076 1.6906 IR Inten -- 2.4943 0.1763 27.5906 Raman Activ -- 2.0286 0.2564 0.7479 Depolar (P) -- 0.6956 0.7500 0.7500 Depolar (U) -- 0.8204 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.07 -0.01 -0.06 0.00 -0.02 0.02 -0.02 2 6 0.05 -0.01 0.04 0.09 0.04 0.00 -0.03 -0.02 0.03 3 6 0.05 0.01 0.04 -0.09 0.04 0.00 0.03 -0.02 -0.03 4 6 -0.04 -0.03 -0.07 0.01 -0.06 0.01 0.02 0.02 0.02 5 6 -0.02 -0.02 -0.01 0.01 -0.02 -0.04 0.03 -0.04 -0.10 6 6 0.00 0.01 0.02 -0.02 0.02 0.03 -0.08 0.08 0.10 7 8 0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 -0.07 0.00 8 6 0.00 -0.01 0.02 0.02 0.02 -0.03 0.08 0.08 -0.10 9 6 -0.03 0.02 -0.01 -0.01 -0.02 0.04 -0.03 -0.04 0.10 10 6 -0.02 -0.06 0.03 -0.08 0.02 0.02 0.09 -0.01 0.00 11 6 -0.02 0.06 0.03 0.08 0.02 -0.02 -0.09 -0.01 0.00 12 1 0.39 0.11 0.15 0.28 0.00 0.20 0.01 0.02 -0.04 13 1 -0.23 -0.14 -0.27 -0.30 -0.03 -0.34 0.02 0.03 0.11 14 1 -0.23 0.14 -0.27 0.30 -0.03 0.34 -0.02 0.03 -0.11 15 1 0.39 -0.11 0.15 -0.28 0.00 -0.20 -0.01 0.02 0.04 16 1 0.14 -0.22 0.21 0.23 0.00 0.03 0.57 0.07 0.03 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 18 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 19 1 0.14 0.22 0.21 -0.23 0.00 -0.03 -0.57 0.07 -0.03 20 1 -0.03 -0.15 0.11 0.00 0.07 0.21 -0.02 -0.09 -0.23 21 1 0.01 0.01 -0.03 0.12 -0.01 -0.16 -0.13 0.05 0.18 22 1 -0.03 0.15 0.11 0.00 0.07 -0.21 0.02 -0.09 0.23 23 1 0.01 -0.01 -0.03 -0.12 -0.01 0.16 0.13 0.05 -0.18 34 35 36 A A A Frequencies -- 1166.1196 1182.1513 1189.1187 Red. masses -- 1.5244 1.5741 1.6793 Frc consts -- 1.2213 1.2961 1.3990 IR Inten -- 27.6692 15.3892 2.5689 Raman Activ -- 29.1393 1.6043 8.9204 Depolar (P) -- 0.2227 0.7500 0.4785 Depolar (U) -- 0.3643 0.8571 0.6473 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.07 0.01 0.07 -0.07 0.00 0.02 2 6 -0.02 -0.04 0.03 -0.03 -0.02 -0.05 0.06 0.10 -0.01 3 6 -0.02 0.04 0.03 0.03 -0.02 0.05 0.06 -0.10 -0.01 4 6 0.02 0.01 -0.05 -0.07 0.01 -0.07 -0.07 0.00 0.02 5 6 -0.02 0.08 0.03 -0.03 0.00 -0.04 -0.02 0.03 0.01 6 6 0.04 -0.02 -0.04 0.00 0.01 0.02 0.02 -0.01 -0.01 7 8 -0.04 0.00 0.04 0.00 -0.01 0.00 -0.02 0.00 0.02 8 6 0.04 0.02 -0.04 0.00 0.01 -0.02 0.02 0.01 -0.01 9 6 -0.02 -0.08 0.03 0.03 0.00 0.04 -0.02 -0.03 0.01 10 6 -0.01 -0.05 0.03 -0.10 0.00 -0.03 0.01 0.09 -0.03 11 6 -0.01 0.05 0.03 0.10 0.00 0.03 0.01 -0.09 -0.03 12 1 0.16 -0.01 -0.14 -0.34 -0.07 -0.20 0.13 0.07 0.38 13 1 -0.01 -0.14 -0.03 0.20 0.02 0.14 -0.19 0.33 -0.04 14 1 -0.01 0.14 -0.03 -0.19 0.02 -0.14 -0.19 -0.33 -0.04 15 1 0.16 0.01 -0.14 0.34 -0.07 0.20 0.14 -0.07 0.38 16 1 0.20 0.54 -0.24 0.28 -0.04 0.12 0.14 0.24 -0.09 17 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 18 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 19 1 0.20 -0.54 -0.24 -0.28 -0.04 -0.12 0.13 -0.24 -0.09 20 1 -0.01 -0.10 0.08 0.04 0.11 0.24 -0.01 0.04 -0.04 21 1 0.02 -0.02 -0.02 0.16 -0.09 -0.23 0.01 0.24 -0.09 22 1 -0.01 0.10 0.08 -0.04 0.11 -0.24 -0.01 -0.04 -0.04 23 1 0.02 0.02 -0.02 -0.16 -0.09 0.23 0.01 -0.24 -0.09 37 38 39 A A A Frequencies -- 1294.3341 1303.2907 1317.4645 Red. masses -- 1.2204 2.0988 1.5844 Frc consts -- 1.2046 2.1004 1.6203 IR Inten -- 1.1584 221.6561 114.4248 Raman Activ -- 9.8143 61.2544 10.8042 Depolar (P) -- 0.7499 0.2229 0.2193 Depolar (U) -- 0.8571 0.3645 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.05 0.02 -0.02 -0.03 -0.02 0.00 -0.01 2 6 0.03 -0.04 -0.02 -0.03 0.05 0.02 0.00 -0.02 0.00 3 6 -0.03 -0.04 0.02 -0.03 -0.05 0.02 0.00 0.02 0.00 4 6 0.05 0.04 -0.05 0.02 0.02 -0.03 -0.02 0.00 -0.01 5 6 0.00 -0.01 0.00 0.07 0.05 -0.02 0.02 0.03 -0.03 6 6 -0.01 0.00 0.00 -0.12 0.06 0.10 -0.08 0.05 0.09 7 8 0.00 -0.01 0.00 0.08 0.00 -0.07 0.05 0.00 -0.05 8 6 0.01 0.00 0.00 -0.12 -0.06 0.10 -0.08 -0.05 0.09 9 6 0.00 0.00 0.00 0.07 -0.05 -0.02 0.02 -0.03 -0.03 10 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 11 6 -0.01 0.01 0.01 -0.01 0.02 0.01 0.01 0.01 0.01 12 1 -0.29 0.06 0.47 0.19 -0.03 -0.31 -0.16 0.03 0.34 13 1 0.17 -0.35 -0.14 -0.17 0.41 0.17 0.15 -0.34 -0.13 14 1 -0.17 -0.35 0.14 -0.17 -0.42 0.17 0.15 0.34 -0.13 15 1 0.29 0.06 -0.47 0.20 0.03 -0.32 -0.16 -0.03 0.34 16 1 0.01 0.02 -0.02 -0.04 0.10 -0.11 0.15 0.21 -0.11 17 8 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.01 -0.01 19 1 -0.01 0.02 0.02 -0.04 -0.10 -0.11 0.15 -0.21 -0.11 20 1 0.01 0.03 -0.03 -0.04 -0.19 0.14 0.05 0.25 -0.17 21 1 -0.01 0.09 -0.02 0.02 0.06 -0.05 -0.04 0.04 0.04 22 1 -0.01 0.03 0.03 -0.04 0.19 0.14 0.05 -0.25 -0.17 23 1 0.01 0.09 0.02 0.02 -0.05 -0.05 -0.04 -0.04 0.04 40 41 42 A A A Frequencies -- 1380.0535 1407.6045 1419.9453 Red. masses -- 1.1121 1.8132 1.0865 Frc consts -- 1.2480 2.1167 1.2907 IR Inten -- 4.9856 21.8638 1.5954 Raman Activ -- 8.5902 31.5697 3.9276 Depolar (P) -- 0.5578 0.2896 0.7497 Depolar (U) -- 0.7162 0.4492 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 0.05 0.00 -0.09 0.03 0.00 0.02 2 6 0.00 -0.01 -0.01 -0.05 0.07 0.06 0.00 0.00 -0.01 3 6 0.00 0.01 -0.01 -0.05 -0.07 0.06 0.00 0.00 0.01 4 6 0.04 0.01 0.02 0.05 0.00 -0.09 -0.02 0.00 -0.02 5 6 0.01 0.01 0.01 0.02 0.03 0.02 0.00 0.00 -0.01 6 6 -0.01 0.00 0.00 0.02 -0.02 -0.04 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.02 0.02 -0.04 0.00 0.00 0.00 9 6 0.01 -0.01 0.01 0.02 -0.03 0.02 0.00 0.00 0.01 10 6 -0.04 0.01 -0.01 -0.01 -0.09 0.06 0.05 0.01 0.00 11 6 -0.04 -0.01 -0.01 -0.01 0.09 0.06 -0.05 0.01 0.00 12 1 -0.13 -0.03 0.08 -0.04 0.00 0.05 -0.01 -0.01 -0.01 13 1 0.08 -0.17 -0.06 -0.07 0.11 0.07 -0.02 0.04 0.01 14 1 0.08 0.17 -0.06 -0.07 -0.11 0.07 0.02 0.04 0.00 15 1 -0.13 0.03 0.08 -0.04 0.00 0.05 0.01 -0.01 0.02 16 1 -0.08 -0.04 0.01 -0.17 -0.12 0.06 -0.01 -0.04 0.02 17 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 19 1 -0.08 0.04 0.01 -0.17 0.12 0.06 0.01 -0.04 -0.02 20 1 -0.07 -0.23 0.22 0.10 0.43 -0.30 -0.09 -0.47 0.19 21 1 0.13 0.42 -0.35 0.04 0.28 -0.16 0.06 0.42 -0.20 22 1 -0.07 0.23 0.22 0.09 -0.42 -0.29 0.09 -0.48 -0.19 23 1 0.13 -0.42 -0.35 0.04 -0.29 -0.17 -0.06 0.42 0.20 43 44 45 A A A Frequencies -- 1465.3241 1515.0232 1529.0307 Red. masses -- 1.5289 1.3794 1.4033 Frc consts -- 1.9341 1.8654 1.9331 IR Inten -- 4.8806 7.4986 1.1146 Raman Activ -- 1.6432 0.3279 0.3162 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.06 0.02 -0.09 2 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.01 -0.06 0.00 3 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 -0.06 0.00 4 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 0.02 0.09 5 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.09 -0.08 -0.02 0.00 0.04 11 6 0.00 0.00 0.00 -0.01 0.09 0.08 0.02 0.00 -0.04 12 1 -0.01 0.00 -0.02 -0.05 -0.02 0.11 -0.27 0.03 0.38 13 1 -0.02 0.03 0.00 -0.02 0.08 0.02 -0.23 0.42 0.16 14 1 0.02 0.03 0.00 0.02 0.08 -0.02 0.23 0.42 -0.16 15 1 0.01 0.00 0.02 0.05 -0.02 -0.11 0.27 0.03 -0.38 16 1 0.23 0.58 -0.28 0.00 -0.01 0.01 -0.01 0.00 0.00 17 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 0.58 0.28 0.00 -0.01 -0.01 0.01 0.00 0.00 20 1 -0.01 -0.05 0.02 -0.07 -0.36 0.23 -0.01 0.06 -0.02 21 1 0.01 0.02 -0.02 -0.06 -0.46 0.24 0.03 0.04 -0.02 22 1 0.01 -0.05 -0.02 0.07 -0.36 -0.23 0.01 0.06 0.02 23 1 -0.01 0.02 0.02 0.06 -0.46 -0.24 -0.03 0.04 0.02 46 47 48 A A A Frequencies -- 1545.4702 1600.9298 1655.5039 Red. masses -- 2.3407 1.7035 3.6733 Frc consts -- 3.2939 2.5723 5.9316 IR Inten -- 31.2580 4.0413 7.2582 Raman Activ -- 92.7274 5.2793 5.9886 Depolar (P) -- 0.2792 0.4928 0.7428 Depolar (U) -- 0.4365 0.6602 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.06 -0.08 0.00 0.11 0.05 -0.09 -0.05 2 6 -0.03 0.08 0.02 0.02 0.09 -0.03 -0.08 0.22 0.05 3 6 -0.03 -0.08 0.02 0.02 -0.09 -0.03 -0.07 -0.22 0.05 4 6 0.00 0.06 -0.06 -0.08 0.00 0.11 0.05 0.09 -0.05 5 6 0.05 0.19 0.00 0.01 0.05 0.00 -0.01 -0.21 0.02 6 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 7 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 9 6 0.05 -0.19 0.00 0.01 -0.05 0.00 -0.01 0.21 0.02 10 6 0.01 0.07 0.00 0.01 -0.04 -0.01 -0.01 0.05 0.02 11 6 0.01 -0.07 0.00 0.01 0.04 -0.01 -0.01 -0.05 0.02 12 1 0.02 -0.03 0.22 0.31 0.00 -0.42 0.07 -0.10 0.00 13 1 0.11 -0.19 -0.06 0.20 -0.26 -0.16 0.19 -0.28 -0.12 14 1 0.11 0.19 -0.06 0.20 0.26 -0.17 0.19 0.28 -0.12 15 1 0.02 0.03 0.22 0.31 0.00 -0.42 0.07 0.09 0.00 16 1 -0.30 -0.16 0.17 -0.05 -0.02 0.04 0.13 0.10 -0.21 17 8 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 18 8 -0.01 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 19 1 -0.30 0.16 0.17 -0.05 0.02 0.04 0.13 -0.10 -0.21 20 1 -0.07 -0.21 0.10 0.06 0.15 -0.10 -0.15 -0.22 -0.10 21 1 -0.02 -0.31 0.19 -0.01 0.13 -0.07 0.17 -0.24 -0.05 22 1 -0.07 0.21 0.10 0.06 -0.15 -0.10 -0.14 0.22 -0.10 23 1 -0.02 0.31 0.19 -0.01 -0.13 -0.07 0.17 0.23 -0.04 49 50 51 A A A Frequencies -- 1669.4155 1702.8543 1725.2296 Red. masses -- 1.1682 1.1368 2.6366 Frc consts -- 1.9183 1.9423 4.6237 IR Inten -- 17.4840 6.2541 14.1913 Raman Activ -- 14.0443 19.3640 12.3529 Depolar (P) -- 0.7500 0.7007 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.11 -0.07 -0.12 2 6 -0.03 0.02 0.03 -0.01 0.03 0.01 -0.13 0.10 0.12 3 6 0.03 0.03 -0.03 -0.01 -0.03 0.01 0.13 0.10 -0.12 4 6 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.11 -0.07 0.12 5 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 10 6 -0.01 0.04 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 11 6 0.01 0.04 -0.04 0.01 0.02 -0.05 0.01 0.00 0.00 12 1 -0.03 -0.02 0.04 0.00 -0.02 0.01 -0.12 -0.09 0.20 13 1 0.03 -0.13 -0.02 0.03 -0.04 -0.01 0.10 -0.42 -0.05 14 1 -0.03 -0.13 0.02 0.03 0.04 -0.01 -0.10 -0.42 0.05 15 1 0.03 -0.02 -0.04 0.00 0.02 0.01 0.12 -0.09 -0.20 16 1 0.00 0.00 0.01 0.01 0.01 -0.03 0.02 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.01 20 1 -0.23 -0.19 -0.40 0.21 0.16 0.44 0.09 0.03 0.32 21 1 0.35 -0.23 -0.23 -0.35 0.19 0.25 -0.18 0.09 0.14 22 1 0.22 -0.19 0.40 0.21 -0.16 0.44 -0.10 0.04 -0.32 23 1 -0.35 -0.23 0.23 -0.35 -0.19 0.25 0.18 0.09 -0.15 52 53 54 A A A Frequencies -- 1980.6754 2064.4999 3206.8505 Red. masses -- 12.7058 12.3337 1.0742 Frc consts -- 29.3684 30.9724 6.5088 IR Inten -- 637.9206 229.9884 9.0417 Raman Activ -- 34.3273 96.4125 54.1663 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2161 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 -0.02 -0.05 0.02 -0.03 -0.04 0.02 0.00 0.00 0.00 6 6 0.22 0.51 -0.16 0.19 0.54 -0.14 0.00 0.00 0.00 7 8 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 8 6 -0.22 0.51 0.16 0.19 -0.54 -0.14 0.00 0.00 0.00 9 6 0.02 -0.05 -0.02 -0.03 0.04 0.02 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 12 1 -0.04 0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.04 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 16 1 0.05 0.09 -0.05 0.08 0.13 -0.03 0.00 0.00 0.00 17 8 -0.13 -0.34 0.09 -0.11 -0.32 0.08 0.00 0.00 0.00 18 8 0.13 -0.34 -0.09 -0.11 0.32 0.08 0.00 0.00 0.00 19 1 -0.05 0.09 0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 20 1 -0.01 0.03 -0.04 -0.01 -0.04 0.02 -0.10 0.03 0.01 21 1 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.48 0.21 0.46 22 1 0.01 0.03 0.04 -0.01 0.04 0.02 0.10 0.03 -0.01 23 1 -0.02 -0.01 0.03 0.00 0.01 0.01 -0.48 0.21 -0.47 55 56 57 A A A Frequencies -- 3228.0653 3290.2326 3304.8536 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5744 6.9409 7.0232 IR Inten -- 20.7232 3.3014 7.8808 Raman Activ -- 182.1639 18.4089 38.6968 Depolar (P) -- 0.1832 0.7500 0.5739 Depolar (U) -- 0.3097 0.8571 0.7293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.02 0.04 -0.06 0.02 0.01 0.06 -0.02 -0.01 11 6 0.03 -0.02 0.04 0.06 0.02 -0.01 0.06 0.02 -0.01 12 1 0.00 0.02 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.01 0.04 0.00 0.01 0.05 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.15 -0.05 -0.03 0.62 -0.25 -0.19 -0.62 0.25 0.19 21 1 -0.47 -0.20 -0.46 0.05 0.03 0.06 -0.09 -0.05 -0.10 22 1 0.15 0.05 -0.03 -0.63 -0.25 0.19 -0.61 -0.25 0.19 23 1 -0.47 0.20 -0.46 -0.05 0.03 -0.06 -0.09 0.05 -0.10 58 59 60 A A A Frequencies -- 3339.3974 3350.3965 3362.7577 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1942 7.2865 IR Inten -- 1.1629 4.0917 10.0617 Raman Activ -- 48.9328 88.7371 19.7253 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.05 0.01 0.01 -0.05 0.00 2 6 0.03 0.03 -0.04 0.02 0.02 -0.03 -0.02 -0.01 0.02 3 6 -0.03 0.03 0.04 0.02 -0.02 -0.03 0.02 -0.01 -0.02 4 6 0.00 -0.03 0.00 0.01 0.05 0.01 -0.01 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.32 -0.04 -0.07 0.54 -0.06 -0.08 0.61 -0.07 13 1 -0.33 -0.31 0.44 -0.23 -0.22 0.31 0.17 0.16 -0.23 14 1 0.33 -0.31 -0.44 -0.23 0.22 0.31 -0.17 0.16 0.23 15 1 0.04 0.32 0.04 -0.07 -0.54 -0.06 0.08 0.61 0.07 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 20 1 -0.02 0.01 0.01 -0.04 0.02 0.01 -0.03 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.02 0.01 -0.01 -0.04 -0.02 0.01 0.03 0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3373.0053 3470.0134 3487.6195 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3630 7.7395 7.8860 IR Inten -- 13.0684 0.1232 1.2536 Raman Activ -- 212.4076 42.8350 73.3625 Depolar (P) -- 0.1480 0.7500 0.1017 Depolar (U) -- 0.2578 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.44 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.28 0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.28 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 -0.44 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 -0.22 0.42 0.52 -0.22 0.42 0.52 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.22 0.42 -0.52 -0.22 -0.42 0.52 20 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.01 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 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.099962003.215392628.49232 X 1.00000 0.00000 -0.00152 Y 0.00000 1.00000 0.00000 Z 0.00152 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20228 0.90092 0.68661 1 imaginary frequencies ignored. Zero-point vibrational energy 513161.1 (Joules/Mol) 122.64845 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.00 189.10 223.08 277.20 331.11 (Kelvin) 378.78 381.60 580.23 627.56 696.08 846.13 891.18 914.01 933.60 986.64 1138.83 1166.01 1178.97 1219.75 1239.24 1291.01 1332.64 1349.42 1370.92 1401.23 1452.99 1533.90 1535.67 1578.59 1606.41 1653.30 1670.45 1677.78 1700.85 1710.87 1862.26 1875.14 1895.54 1985.59 2025.23 2042.98 2108.27 2179.78 2199.93 2223.58 2303.38 2381.90 2401.91 2450.02 2482.22 2849.75 2970.35 4613.94 4644.46 4733.90 4754.94 4804.64 4820.47 4838.25 4853.00 4992.57 5017.90 Zero-point correction= 0.195453 (Hartree/Particle) Thermal correction to Energy= 0.204913 Thermal correction to Enthalpy= 0.205857 Thermal correction to Gibbs Free Energy= 0.159902 Sum of electronic and zero-point Energies= -605.408138 Sum of electronic and thermal Energies= -605.398678 Sum of electronic and thermal Enthalpies= -605.397734 Sum of electronic and thermal Free Energies= -605.443689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.585 37.054 96.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.092 24.834 Vibration 1 0.595 1.980 5.144 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.281989D-73 -73.549767 -169.354598 Total V=0 0.224940D+17 16.352066 37.652024 Vib (Bot) 0.300019D-87 -87.522851 -201.528813 Vib (Bot) 1 0.487923D+01 0.688351 1.584987 Vib (Bot) 2 0.155054D+01 0.190484 0.438606 Vib (Bot) 3 0.130584D+01 0.115891 0.266850 Vib (Bot) 4 0.103778D+01 0.016107 0.037088 Vib (Bot) 5 0.855798D+00 -0.067629 -0.155721 Vib (Bot) 6 0.736581D+00 -0.132779 -0.305736 Vib (Bot) 7 0.730420D+00 -0.136428 -0.314136 Vib (Bot) 8 0.440898D+00 -0.355662 -0.818942 Vib (Bot) 9 0.397537D+00 -0.400623 -0.922468 Vib (Bot) 10 0.344562D+00 -0.462732 -1.065481 Vib (Bot) 11 0.257010D+00 -0.590051 -1.358642 Vib (Bot) 12 0.236248D+00 -0.626631 -1.442872 Vib (V=0) 0.239322D+03 2.378982 5.477809 Vib (V=0) 1 0.540478D+01 0.732778 1.687284 Vib (V=0) 2 0.212917D+01 0.328210 0.755731 Vib (V=0) 3 0.189829D+01 0.278364 0.640956 Vib (V=0) 4 0.165195D+01 0.217998 0.501959 Vib (V=0) 5 0.149116D+01 0.173523 0.399551 Vib (V=0) 6 0.139025D+01 0.143094 0.329486 Vib (V=0) 7 0.138516D+01 0.141501 0.325817 Vib (V=0) 8 0.116663D+01 0.066932 0.154116 Vib (V=0) 9 0.113878D+01 0.056438 0.129954 Vib (V=0) 10 0.110723D+01 0.044236 0.101858 Vib (V=0) 11 0.106219D+01 0.026201 0.060330 Vib (V=0) 12 0.105300D+01 0.022430 0.051647 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100639D+07 6.002768 13.821885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022104 -0.000016526 0.000006705 2 6 0.000002712 0.000011697 -0.000008166 3 6 0.000004471 0.000026866 0.000042091 4 6 0.000028616 -0.000028341 -0.000032969 5 6 -0.000018733 0.000008970 -0.000023673 6 6 0.000011338 -0.000011267 0.000008558 7 8 0.000009603 0.000010777 0.000006461 8 6 -0.000012725 -0.000034196 0.000003690 9 6 -0.000028633 0.000010362 0.000009833 10 6 -0.000012423 -0.000015539 0.000029534 11 6 -0.000001838 0.000006155 -0.000015379 12 1 -0.000007348 -0.000002284 0.000010586 13 1 -0.000004994 0.000005899 -0.000002252 14 1 -0.000003113 0.000004934 0.000004089 15 1 -0.000006668 -0.000002952 -0.000013348 16 1 0.000010218 0.000009024 0.000001407 17 8 -0.000004544 -0.000004278 -0.000008677 18 8 -0.000006852 0.000002983 0.000001887 19 1 0.000007471 0.000003196 0.000003428 20 1 0.000011157 0.000009441 -0.000013947 21 1 0.000001337 0.000009488 -0.000016761 22 1 -0.000004983 -0.000003409 -0.000004681 23 1 0.000003828 -0.000000999 0.000011585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042091 RMS 0.000014076 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052049 RMS 0.000006320 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 --- -0.04669 0.00074 0.00336 0.00784 0.00986 Eigenvalues --- 0.01292 0.01487 0.01794 0.01891 0.02085 Eigenvalues --- 0.02225 0.02322 0.02702 0.02868 0.03052 Eigenvalues --- 0.03646 0.03770 0.03900 0.04274 0.04684 Eigenvalues --- 0.04778 0.04969 0.05199 0.05754 0.05944 Eigenvalues --- 0.06171 0.06796 0.07419 0.08056 0.08636 Eigenvalues --- 0.10299 0.11010 0.12259 0.13497 0.14168 Eigenvalues --- 0.14247 0.15134 0.18511 0.19525 0.22424 Eigenvalues --- 0.23314 0.25230 0.26335 0.26911 0.28028 Eigenvalues --- 0.33023 0.34667 0.35834 0.36589 0.37179 Eigenvalues --- 0.37698 0.38683 0.39657 0.39732 0.39776 Eigenvalues --- 0.39796 0.42440 0.42607 0.47173 0.47683 Eigenvalues --- 0.50853 1.01841 1.03343 Eigenvectors required to have negative eigenvalues: R9 R2 D66 D30 R5 1 -0.57653 -0.54234 -0.13839 -0.12987 -0.12942 R13 D3 D64 D16 D4 1 0.12817 0.12812 0.12637 -0.12583 0.11910 Angle between quadratic step and forces= 79.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027840 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58908 -0.00002 0.00000 -0.00008 -0.00008 2.58899 R2 4.27180 -0.00001 0.00000 0.00036 0.00036 4.27215 R3 2.87017 0.00001 0.00000 -0.00001 -0.00001 2.87016 R4 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R5 2.64101 0.00000 0.00000 0.00006 0.00006 2.64107 R6 2.02795 0.00000 0.00000 0.00000 0.00000 2.02796 R7 2.58895 0.00005 0.00000 0.00004 0.00004 2.58899 R8 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R9 4.27194 -0.00001 0.00000 0.00022 0.00022 4.27215 R10 2.87011 0.00000 0.00000 0.00004 0.00004 2.87016 R11 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R12 2.79950 0.00000 0.00000 0.00002 0.00002 2.79951 R13 2.59492 0.00000 0.00000 -0.00008 -0.00008 2.59484 R14 2.00937 0.00000 0.00000 -0.00001 -0.00001 2.00937 R15 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R16 2.25098 0.00001 0.00000 0.00000 0.00000 2.25098 R17 2.63719 -0.00001 0.00000 -0.00004 -0.00004 2.63715 R18 2.79956 -0.00001 0.00000 -0.00005 -0.00005 2.79951 R19 2.25097 0.00000 0.00000 0.00001 0.00001 2.25098 R20 4.58543 -0.00001 0.00000 -0.00122 -0.00122 4.58421 R21 2.00936 0.00001 0.00000 0.00001 0.00001 2.00937 R22 2.94577 0.00000 0.00000 -0.00002 -0.00002 2.94575 R23 2.03893 0.00001 0.00000 0.00004 0.00004 2.03897 R24 2.04991 0.00001 0.00000 0.00002 0.00002 2.04993 R25 2.03895 0.00000 0.00000 0.00002 0.00002 2.03897 R26 2.04994 -0.00001 0.00000 -0.00001 -0.00001 2.04993 A1 1.64400 0.00000 0.00000 -0.00007 -0.00007 1.64393 A2 2.08732 0.00001 0.00000 0.00014 0.00014 2.08745 A3 2.09554 -0.00001 0.00000 -0.00010 -0.00010 2.09544 A4 1.72136 0.00000 0.00000 -0.00018 -0.00018 1.72118 A5 1.71376 0.00000 0.00000 0.00010 0.00010 1.71387 A6 2.02426 0.00000 0.00000 0.00002 0.00002 2.02428 A7 2.07674 0.00000 0.00000 0.00004 0.00004 2.07678 A8 2.09588 -0.00001 0.00000 -0.00005 -0.00005 2.09583 A9 2.08350 0.00000 0.00000 0.00002 0.00002 2.08352 A10 2.07679 -0.00001 0.00000 -0.00001 -0.00001 2.07678 A11 2.08354 0.00000 0.00000 -0.00002 -0.00002 2.08352 A12 2.09576 0.00001 0.00000 0.00007 0.00007 2.09583 A13 1.64399 -0.00001 0.00000 -0.00007 -0.00007 1.64393 A14 2.08752 0.00000 0.00000 -0.00007 -0.00007 2.08745 A15 2.09533 0.00001 0.00000 0.00011 0.00011 2.09544 A16 1.72109 0.00000 0.00000 0.00009 0.00009 1.72118 A17 1.71380 0.00000 0.00000 0.00007 0.00007 1.71387 A18 2.02436 0.00000 0.00000 -0.00007 -0.00007 2.02428 A19 1.68117 0.00000 0.00000 0.00000 0.00000 1.68117 A20 1.87457 0.00000 0.00000 0.00001 0.00001 1.87457 A21 1.57934 0.00000 0.00000 -0.00002 -0.00002 1.57932 A22 1.88501 0.00001 0.00000 0.00005 0.00005 1.88507 A23 2.08967 0.00000 0.00000 0.00002 0.00002 2.08969 A24 2.20958 -0.00001 0.00000 -0.00007 -0.00007 2.20951 A25 1.86176 -0.00001 0.00000 -0.00004 -0.00004 1.86172 A26 2.28812 0.00001 0.00000 0.00004 0.00004 2.28816 A27 2.13313 0.00000 0.00000 0.00000 0.00000 2.13313 A28 1.92328 0.00000 0.00000 0.00001 0.00001 1.92328 A29 1.86167 0.00001 0.00000 0.00005 0.00005 1.86172 A30 2.13313 0.00000 0.00000 -0.00001 -0.00001 2.13313 A31 1.45881 0.00000 0.00000 -0.00015 -0.00015 1.45867 A32 2.28821 -0.00001 0.00000 -0.00004 -0.00004 2.28816 A33 1.66895 0.00001 0.00000 0.00009 0.00009 1.66904 A34 1.55709 -0.00001 0.00000 0.00002 0.00002 1.55711 A35 1.87458 0.00001 0.00000 0.00000 0.00000 1.87457 A36 1.68127 0.00000 0.00000 -0.00010 -0.00010 1.68117 A37 1.57932 0.00000 0.00000 0.00001 0.00001 1.57932 A38 1.88510 -0.00001 0.00000 -0.00003 -0.00003 1.88507 A39 2.20946 0.00000 0.00000 0.00005 0.00005 2.20951 A40 2.08967 0.00000 0.00000 0.00003 0.00003 2.08969 A41 1.96505 0.00000 0.00000 -0.00001 -0.00001 1.96504 A42 1.94446 0.00000 0.00000 -0.00002 -0.00002 1.94444 A43 1.84968 0.00000 0.00000 0.00011 0.00011 1.84978 A44 1.94901 0.00000 0.00000 0.00001 0.00001 1.94903 A45 1.89401 0.00000 0.00000 0.00006 0.00006 1.89408 A46 1.85467 0.00000 0.00000 -0.00016 -0.00016 1.85452 A47 1.96499 0.00000 0.00000 0.00005 0.00005 1.96504 A48 1.94444 0.00000 0.00000 0.00000 0.00000 1.94444 A49 1.84993 0.00000 0.00000 -0.00015 -0.00015 1.84978 A50 1.94899 0.00000 0.00000 0.00004 0.00004 1.94903 A51 1.89406 0.00000 0.00000 0.00001 0.00001 1.89408 A52 1.85448 0.00000 0.00000 0.00004 0.00004 1.85452 A53 1.85215 -0.00001 0.00000 0.00045 0.00045 1.85260 D1 -1.17733 0.00000 0.00000 0.00010 0.00010 -1.17723 D2 1.71494 0.00000 0.00000 0.00016 0.00016 1.71510 D3 0.60976 0.00000 0.00000 -0.00013 -0.00013 0.60964 D4 -2.78116 0.00000 0.00000 -0.00007 -0.00007 -2.78123 D5 -2.95717 0.00000 0.00000 0.00004 0.00004 -2.95712 D6 -0.06490 0.00000 0.00000 0.00010 0.00010 -0.06480 D7 1.00936 0.00001 0.00000 0.00018 0.00018 1.00954 D8 2.94922 0.00000 0.00000 0.00011 0.00011 2.94933 D9 -1.23968 0.00001 0.00000 0.00013 0.00013 -1.23955 D10 -1.09892 0.00000 0.00000 0.00009 0.00009 -1.09883 D11 0.84094 0.00000 0.00000 0.00002 0.00002 0.84096 D12 2.93523 0.00000 0.00000 0.00003 0.00003 2.93526 D13 3.12474 0.00000 0.00000 0.00008 0.00008 3.12483 D14 -1.21858 -0.00001 0.00000 0.00001 0.00001 -1.21857 D15 0.87571 0.00000 0.00000 0.00003 0.00003 0.87574 D16 -0.57397 -0.00001 0.00000 0.00064 0.00064 -0.57334 D17 -2.77919 0.00000 0.00000 0.00064 0.00064 -2.77855 D18 1.49402 0.00000 0.00000 0.00077 0.00077 1.49480 D19 1.16891 0.00000 0.00000 0.00048 0.00048 1.16939 D20 -1.03631 0.00000 0.00000 0.00048 0.00048 -1.03583 D21 -3.04628 0.00000 0.00000 0.00061 0.00061 -3.04567 D22 2.97615 0.00000 0.00000 0.00050 0.00050 2.97665 D23 0.77093 0.00000 0.00000 0.00051 0.00051 0.77144 D24 -1.23904 0.00001 0.00000 0.00064 0.00064 -1.23840 D25 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D26 2.89417 0.00000 0.00000 -0.00006 -0.00006 2.89411 D27 -2.89383 0.00000 0.00000 -0.00028 -0.00028 -2.89411 D28 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D29 1.17705 0.00000 0.00000 0.00018 0.00018 1.17723 D30 -0.60977 0.00000 0.00000 0.00014 0.00014 -0.60964 D31 2.95688 0.00000 0.00000 0.00024 0.00024 2.95712 D32 -1.71512 0.00000 0.00000 0.00002 0.00002 -1.71510 D33 2.78125 0.00000 0.00000 -0.00003 -0.00003 2.78123 D34 0.06472 0.00000 0.00000 0.00008 0.00008 0.06480 D35 -2.94943 0.00000 0.00000 0.00010 0.00010 -2.94933 D36 -1.00969 0.00001 0.00000 0.00015 0.00015 -1.00954 D37 1.23947 0.00000 0.00000 0.00008 0.00008 1.23955 D38 -0.84099 -0.00001 0.00000 0.00003 0.00003 -0.84096 D39 1.09875 0.00000 0.00000 0.00009 0.00009 1.09883 D40 -2.93527 0.00000 0.00000 0.00001 0.00001 -2.93526 D41 1.21858 -0.00001 0.00000 -0.00001 -0.00001 1.21857 D42 -3.12488 0.00000 0.00000 0.00005 0.00005 -3.12483 D43 -0.87571 -0.00001 0.00000 -0.00003 -0.00003 -0.87574 D44 0.57294 0.00000 0.00000 0.00040 0.00040 0.57334 D45 2.77806 0.00000 0.00000 0.00049 0.00049 2.77855 D46 -1.49524 0.00000 0.00000 0.00045 0.00045 -1.49480 D47 -1.16983 0.00000 0.00000 0.00044 0.00044 -1.16939 D48 1.03530 0.00000 0.00000 0.00053 0.00053 1.03583 D49 3.04518 0.00000 0.00000 0.00049 0.00049 3.04567 D50 -2.97699 0.00000 0.00000 0.00034 0.00034 -2.97665 D51 -0.77187 0.00000 0.00000 0.00043 0.00043 -0.77144 D52 1.23801 0.00000 0.00000 0.00039 0.00039 1.23840 D53 1.86033 0.00000 0.00000 0.00023 0.00023 1.86056 D54 -1.26113 0.00000 0.00000 0.00028 0.00028 -1.26085 D55 -0.07067 0.00000 0.00000 0.00021 0.00021 -0.07046 D56 3.09106 0.00000 0.00000 0.00026 0.00026 3.09132 D57 -2.77881 0.00001 0.00000 0.00021 0.00021 -2.77860 D58 0.38292 0.00001 0.00000 0.00026 0.00026 0.38318 D59 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D60 -1.79589 0.00000 0.00000 -0.00007 -0.00007 -1.79596 D61 1.81736 0.00000 0.00000 -0.00017 -0.00017 1.81718 D62 1.79615 0.00000 0.00000 -0.00018 -0.00018 1.79596 D63 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D64 -2.66988 0.00001 0.00000 -0.00015 -0.00015 -2.67004 D65 -1.81704 0.00000 0.00000 -0.00015 -0.00015 -1.81718 D66 2.67006 0.00000 0.00000 -0.00002 -0.00002 2.67004 D67 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D68 0.11757 0.00000 0.00000 -0.00029 -0.00029 0.11728 D69 -3.04195 0.00000 0.00000 -0.00034 -0.00034 -3.04229 D70 -0.11754 0.00000 0.00000 0.00026 0.00026 -0.11728 D71 3.04201 0.00000 0.00000 0.00028 0.00028 3.04229 D72 -1.75766 -0.00001 0.00000 0.00021 0.00021 -1.75745 D73 -1.86049 -0.00001 0.00000 -0.00007 -0.00007 -1.86056 D74 0.07058 0.00000 0.00000 -0.00012 -0.00012 0.07046 D75 2.77862 0.00000 0.00000 -0.00002 -0.00002 2.77860 D76 1.26095 0.00000 0.00000 -0.00010 -0.00010 1.26085 D77 -3.09117 0.00000 0.00000 -0.00015 -0.00015 -3.09132 D78 -0.38313 0.00000 0.00000 -0.00005 -0.00005 -0.38318 D79 1.55353 0.00001 0.00000 -0.00024 -0.00024 1.55328 D80 -2.02162 0.00000 0.00000 -0.00014 -0.00014 -2.02176 D81 1.76854 0.00001 0.00000 0.00045 0.00045 1.76899 D82 -0.08493 0.00000 0.00000 0.00042 0.00042 -0.08451 D83 -2.37564 0.00000 0.00000 0.00045 0.00045 -2.37519 D84 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D85 -2.20195 0.00000 0.00000 -0.00080 -0.00080 -2.20275 D86 2.04285 -0.00001 0.00000 -0.00087 -0.00087 2.04198 D87 2.20349 0.00000 0.00000 -0.00075 -0.00075 2.20275 D88 0.00082 0.00000 0.00000 -0.00082 -0.00082 0.00000 D89 -2.03757 0.00000 0.00000 -0.00089 -0.00089 -2.03846 D90 -2.04108 -0.00001 0.00000 -0.00090 -0.00090 -2.04198 D91 2.03943 -0.00001 0.00000 -0.00096 -0.00096 2.03846 D92 0.00104 -0.00001 0.00000 -0.00104 -0.00104 0.00000 D93 0.77430 0.00000 0.00000 -0.00030 -0.00030 0.77400 D94 -1.43970 0.00000 0.00000 -0.00029 -0.00029 -1.43998 D95 2.78119 0.00000 0.00000 -0.00027 -0.00027 2.78091 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001406 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-3.141581D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 -DE/DX = 0.0 ! ! R2 R(1,9) 2.2605 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5188 -DE/DX = 0.0 ! ! R4 R(1,12) 1.074 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3976 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0731 -DE/DX = 0.0 ! ! R7 R(3,4) 1.37 -DE/DX = 0.0001 ! ! R8 R(3,14) 1.0731 -DE/DX = 0.0 ! ! R9 R(4,5) 2.2606 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5188 -DE/DX = 0.0 ! ! R11 R(4,15) 1.074 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4814 -DE/DX = 0.0 ! ! R13 R(5,9) 1.3732 -DE/DX = 0.0 ! ! R14 R(5,16) 1.0633 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3955 -DE/DX = 0.0 ! ! R16 R(6,17) 1.1912 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3955 -DE/DX = 0.0 ! ! R18 R(8,9) 1.4815 -DE/DX = 0.0 ! ! R19 R(8,18) 1.1912 -DE/DX = 0.0 ! ! R20 R(8,20) 2.4265 -DE/DX = 0.0 ! ! R21 R(9,19) 1.0633 -DE/DX = 0.0 ! ! R22 R(10,11) 1.5588 -DE/DX = 0.0 ! ! R23 R(10,20) 1.079 -DE/DX = 0.0 ! ! R24 R(10,21) 1.0848 -DE/DX = 0.0 ! ! R25 R(11,22) 1.079 -DE/DX = 0.0 ! ! R26 R(11,23) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,9) 94.1941 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.5943 -DE/DX = 0.0 ! ! A3 A(2,1,12) 120.0654 -DE/DX = 0.0 ! ! A4 A(9,1,10) 98.6269 -DE/DX = 0.0 ! ! A5 A(9,1,12) 98.1913 -DE/DX = 0.0 ! ! A6 A(10,1,12) 115.9816 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9883 -DE/DX = 0.0 ! ! A8 A(1,2,13) 120.0852 -DE/DX = 0.0 ! ! A9 A(3,2,13) 119.3756 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.9915 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.378 -DE/DX = 0.0 ! ! A12 A(4,3,14) 120.0784 -DE/DX = 0.0 ! ! A13 A(3,4,5) 94.1938 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6061 -DE/DX = 0.0 ! ! A15 A(3,4,15) 120.0536 -DE/DX = 0.0 ! ! A16 A(5,4,11) 98.6115 -DE/DX = 0.0 ! ! A17 A(5,4,15) 98.1934 -DE/DX = 0.0 ! ! A18 A(11,4,15) 115.987 -DE/DX = 0.0 ! ! A19 A(4,5,6) 96.3239 -DE/DX = 0.0 ! ! A20 A(4,5,9) 107.4048 -DE/DX = 0.0 ! ! A21 A(4,5,16) 90.4896 -DE/DX = 0.0 ! ! A22 A(6,5,9) 108.0033 -DE/DX = 0.0 ! ! A23 A(6,5,16) 119.7292 -DE/DX = 0.0 ! ! A24 A(9,5,16) 126.5995 -DE/DX = 0.0 ! ! A25 A(5,6,7) 106.671 -DE/DX = 0.0 ! ! A26 A(5,6,17) 131.0995 -DE/DX = 0.0 ! ! A27 A(7,6,17) 122.2195 -DE/DX = 0.0 ! ! A28 A(6,7,8) 110.1956 -DE/DX = 0.0 ! ! A29 A(7,8,9) 106.666 -DE/DX = 0.0 ! ! A30 A(7,8,18) 122.2196 -DE/DX = 0.0 ! ! A31 A(7,8,20) 83.5838 -DE/DX = 0.0 ! ! A32 A(9,8,18) 131.1045 -DE/DX = 0.0 ! ! A33 A(9,8,20) 95.624 -DE/DX = 0.0 ! ! A34 A(18,8,20) 89.2146 -DE/DX = 0.0 ! ! A35 A(1,9,5) 107.4054 -DE/DX = 0.0 ! ! A36 A(1,9,8) 96.3296 -DE/DX = 0.0 ! ! A37 A(1,9,19) 90.4881 -DE/DX = 0.0 ! ! A38 A(5,9,8) 108.008 -DE/DX = 0.0 ! ! A39 A(5,9,19) 126.5929 -DE/DX = 0.0 ! ! A40 A(8,9,19) 119.7292 -DE/DX = 0.0 ! ! A41 A(1,10,11) 112.589 -DE/DX = 0.0 ! ! A42 A(1,10,20) 111.4092 -DE/DX = 0.0 ! ! A43 A(1,10,21) 105.9786 -DE/DX = 0.0 ! ! A44 A(11,10,20) 111.6702 -DE/DX = 0.0 ! ! A45 A(11,10,21) 108.5191 -DE/DX = 0.0 ! ! A46 A(20,10,21) 106.265 -DE/DX = 0.0 ! ! A47 A(4,11,10) 112.5857 -DE/DX = 0.0 ! ! A48 A(4,11,22) 111.4083 -DE/DX = 0.0 ! ! A49 A(4,11,23) 105.9931 -DE/DX = 0.0 ! ! A50 A(10,11,22) 111.6689 -DE/DX = 0.0 ! ! A51 A(10,11,23) 108.5219 -DE/DX = 0.0 ! ! A52 A(22,11,23) 106.2538 -DE/DX = 0.0 ! ! A53 A(8,20,10) 106.1206 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -67.4561 -DE/DX = 0.0 ! ! D2 D(9,1,2,13) 98.2586 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 34.9368 -DE/DX = 0.0 ! ! D4 D(10,1,2,13) -159.3485 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -169.4332 -DE/DX = 0.0 ! ! D6 D(12,1,2,13) -3.7185 -DE/DX = 0.0 ! ! D7 D(2,1,9,5) 57.832 -DE/DX = 0.0 ! ! D8 D(2,1,9,8) 168.9779 -DE/DX = 0.0 ! ! D9 D(2,1,9,19) -71.0284 -DE/DX = 0.0 ! ! D10 D(10,1,9,5) -62.9634 -DE/DX = 0.0 ! ! D11 D(10,1,9,8) 48.1825 -DE/DX = 0.0 ! ! D12 D(10,1,9,19) 168.1762 -DE/DX = 0.0 ! ! D13 D(12,1,9,5) 179.0346 -DE/DX = 0.0 ! ! D14 D(12,1,9,8) -69.8195 -DE/DX = 0.0 ! ! D15 D(12,1,9,19) 50.1743 -DE/DX = 0.0 ! ! D16 D(2,1,10,11) -32.8862 -DE/DX = 0.0 ! ! D17 D(2,1,10,20) -159.2356 -DE/DX = 0.0 ! ! D18 D(2,1,10,21) 85.6011 -DE/DX = 0.0 ! ! D19 D(9,1,10,11) 66.9735 -DE/DX = 0.0 ! ! D20 D(9,1,10,20) -59.3759 -DE/DX = 0.0 ! ! D21 D(9,1,10,21) -174.5392 -DE/DX = 0.0 ! ! D22 D(12,1,10,11) 170.5208 -DE/DX = 0.0 ! ! D23 D(12,1,10,20) 44.1713 -DE/DX = 0.0 ! ! D24 D(12,1,10,21) -70.9919 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0134 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) 165.8237 -DE/DX = 0.0 ! ! D27 D(13,2,3,4) -165.8041 -DE/DX = 0.0 ! ! D28 D(13,2,3,14) 0.0062 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 67.4398 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -34.9373 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) 169.4169 -DE/DX = 0.0 ! ! D32 D(14,3,4,5) -98.2689 -DE/DX = 0.0 ! ! D33 D(14,3,4,11) 159.3539 -DE/DX = 0.0 ! ! D34 D(14,3,4,15) 3.7081 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -168.9898 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -57.8512 -DE/DX = 0.0 ! ! D37 D(3,4,5,16) 71.0166 -DE/DX = 0.0 ! ! D38 D(11,4,5,6) -48.1851 -DE/DX = 0.0 ! ! D39 D(11,4,5,9) 62.9535 -DE/DX = 0.0 ! ! D40 D(11,4,5,16) -168.1787 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) 69.8193 -DE/DX = 0.0 ! ! D42 D(15,4,5,9) -179.0422 -DE/DX = 0.0 ! ! D43 D(15,4,5,16) -50.1743 -DE/DX = 0.0 ! ! D44 D(3,4,11,10) 32.827 -DE/DX = 0.0 ! ! D45 D(3,4,11,22) 159.1713 -DE/DX = 0.0 ! ! D46 D(3,4,11,23) -85.6711 -DE/DX = 0.0 ! ! D47 D(5,4,11,10) -67.0261 -DE/DX = 0.0 ! ! D48 D(5,4,11,22) 59.3182 -DE/DX = 0.0 ! ! D49 D(5,4,11,23) 174.4758 -DE/DX = 0.0 ! ! D50 D(15,4,11,10) -170.5689 -DE/DX = 0.0 ! ! D51 D(15,4,11,22) -44.2247 -DE/DX = 0.0 ! ! D52 D(15,4,11,23) 70.933 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) 106.5891 -DE/DX = 0.0 ! ! D54 D(4,5,6,17) -72.2574 -DE/DX = 0.0 ! ! D55 D(9,5,6,7) -4.0489 -DE/DX = 0.0 ! ! D56 D(9,5,6,17) 177.1047 -DE/DX = 0.0 ! ! D57 D(16,5,6,7) -159.2139 -DE/DX = 0.0 ! ! D58 D(16,5,6,17) 21.9397 -DE/DX = 0.0 ! ! D59 D(4,5,9,1) 0.0115 -DE/DX = 0.0 ! ! D60 D(4,5,9,8) -102.897 -DE/DX = 0.0 ! ! D61 D(4,5,9,19) 104.1268 -DE/DX = 0.0 ! ! D62 D(6,5,9,1) 102.9115 -DE/DX = 0.0 ! ! D63 D(6,5,9,8) 0.003 -DE/DX = 0.0 ! ! D64 D(6,5,9,19) -152.9731 -DE/DX = 0.0 ! ! D65 D(16,5,9,1) -104.1086 -DE/DX = 0.0 ! ! D66 D(16,5,9,8) 152.9829 -DE/DX = 0.0 ! ! D67 D(16,5,9,19) 0.0068 -DE/DX = 0.0 ! ! D68 D(5,6,7,8) 6.7364 -DE/DX = 0.0 ! ! D69 D(17,6,7,8) -174.2911 -DE/DX = 0.0 ! ! D70 D(6,7,8,9) -6.7343 -DE/DX = 0.0 ! ! D71 D(6,7,8,18) 174.2944 -DE/DX = 0.0 ! ! D72 D(6,7,8,20) -100.7067 -DE/DX = 0.0 ! ! D73 D(7,8,9,1) -106.5982 -DE/DX = 0.0 ! ! D74 D(7,8,9,5) 4.0438 -DE/DX = 0.0 ! ! D75 D(7,8,9,19) 159.2031 -DE/DX = 0.0 ! ! D76 D(18,8,9,1) 72.2468 -DE/DX = 0.0 ! ! D77 D(18,8,9,5) -177.1112 -DE/DX = 0.0 ! ! D78 D(18,8,9,19) -21.9519 -DE/DX = 0.0 ! ! D79 D(20,8,9,5) 89.0105 -DE/DX = 0.0 ! ! D80 D(20,8,9,19) -115.8302 -DE/DX = 0.0 ! ! D81 D(7,8,20,10) 101.33 -DE/DX = 0.0 ! ! D82 D(9,8,20,10) -4.8658 -DE/DX = 0.0 ! ! D83 D(18,8,20,10) -136.1144 -DE/DX = 0.0 ! ! D84 D(1,10,11,4) 0.0418 -DE/DX = 0.0 ! ! D85 D(1,10,11,22) -126.1623 -DE/DX = 0.0 ! ! D86 D(1,10,11,23) 117.0466 -DE/DX = 0.0 ! ! D87 D(20,10,11,4) 126.2509 -DE/DX = 0.0 ! ! D88 D(20,10,11,22) 0.0468 -DE/DX = 0.0 ! ! D89 D(20,10,11,23) -116.7443 -DE/DX = 0.0 ! ! D90 D(21,10,11,4) -116.9453 -DE/DX = 0.0 ! ! D91 D(21,10,11,22) 116.8506 -DE/DX = 0.0 ! ! D92 D(21,10,11,23) 0.0595 -DE/DX = 0.0 ! ! D93 D(1,10,20,8) 44.3639 -DE/DX = 0.0 ! ! D94 D(11,10,20,8) -82.4886 -DE/DX = 0.0 ! ! D95 D(21,10,20,8) 159.3502 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RHF|3-21G|C10H10O3|SL4911|01-Dec-2 013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |TS_HF_QST2_exo_take3||0,1|C,0.4221035583,0.7625019442,-0.552191978|C, 0.0304431662,0.1086872647,0.5863370001|C,-0.0684653597,-1.2852347545,0 .5668856493|C,0.2294514661,-1.9559831883,-0.5899573353|C,2.4280891285, -1.4347226893,-0.5217676339|C,2.7481173685,-1.897634949,-1.8921422962| O,2.9361499545,-0.7528294904,-2.6677295049|C,2.9097866278,0.3854663832 ,-1.860805329|C,2.5251164182,-0.0651134726,-0.5029601638|C,-0.00198096 8,0.2264715032,-1.9085344446|C,-0.1116039389,-1.3283537407,-1.93029728 |H,0.6679276152,1.807313298,-0.5151102331|H,0.0257891668,0.6236688234, 1.5278346797|H,-0.1477334824,-1.8203720624,1.4937038786|H,0.3254297467 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 12:01:02 2013.