Entering Link 1 = C:\G09W\l1.exe PID= 3412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\exo_adduct_TS _optim_freq.chk ---------------------------------------------- # opt=(calcfc,qst2) freq am1 geom=connectivity ---------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.34414 -0.48334 -0.01055 C -3.47124 0.3291 1.05097 C -3.79366 -2.456 1.32645 C -3.5851 -1.90683 0.11897 C -3.89265 -0.1625 2.38545 H -3.29813 0.36308 3.18068 H -4.96804 0.13598 2.53562 C -3.75455 -1.66417 2.58006 H -2.77723 -1.88564 3.09377 H -4.56834 -2.01755 3.26922 H -3.97153 -3.53509 1.44716 H -3.29924 1.41303 0.97247 C -0.26892 0.67446 0.71777 H -0.33664 -0.1148 -0.0317 C -1.02935 1.77328 0.9002 H -1.89336 2.13488 0.34169 H -3.59043 -2.5068 -0.80267 H -3.05618 -0.10531 -1.00231 C 0.79065 0.66483 1.77603 C -0.49063 2.51689 2.08321 O 1.7104 -0.07942 2.05915 O 0.61734 1.80539 2.58542 O -0.79609 3.5435 2.66014 ------------------------------------------- Exo transition state optimisation frequency ------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.33051 0.06424 0.82865 C -1.11058 0.68142 1.45625 C -1.11084 -1.89743 1.45597 C -2.33084 -1.27985 0.82884 C -1.01559 0.15445 2.89497 H -0.07968 0.54508 3.37181 H -1.8836 0.54342 3.4847 C -1.01584 -1.3709 2.89482 H -0.08021 -1.76199 3.37179 H -1.88419 -1.75967 3.4842 H -1.13846 -3.01515 1.44147 H -1.13805 1.79915 1.44207 C 0.09995 -1.38263 0.66312 H 0.06848 -1.78937 -0.381 C 0.10012 0.16665 0.66324 H 0.06859 0.57354 -0.38081 H -3.12132 -1.92383 0.43473 H -3.12128 0.70847 0.43552 C 1.42338 -1.75115 1.29221 C 1.42372 0.5348 1.29222 O 1.96184 -2.81682 1.54216 O 2.15855 -0.60823 1.62236 O 1.9622 1.60047 1.5423 Iteration 1 RMS(Cart)= 0.10458721 RMS(Int)= 0.71275635 Iteration 2 RMS(Cart)= 0.07535660 RMS(Int)= 0.69684813 Iteration 3 RMS(Cart)= 0.05618573 RMS(Int)= 0.69097565 Iteration 4 RMS(Cart)= 0.05107867 RMS(Int)= 0.68699888 Iteration 5 RMS(Cart)= 0.05659473 RMS(Int)= 0.68011740 Iteration 6 RMS(Cart)= 0.04524107 RMS(Int)= 0.67608377 Iteration 7 RMS(Cart)= 0.04102834 RMS(Int)= 0.67348161 Iteration 8 RMS(Cart)= 0.03759927 RMS(Int)= 0.67189449 Iteration 9 RMS(Cart)= 0.03081017 RMS(Int)= 0.67104498 Iteration 10 RMS(Cart)= 0.02533287 RMS(Int)= 0.67066799 Iteration 11 RMS(Cart)= 0.00401830 RMS(Int)= 0.67056568 Iteration 12 RMS(Cart)= 0.00043228 RMS(Int)= 0.67051663 Iteration 13 RMS(Cart)= 0.00013972 RMS(Int)= 0.67049541 Iteration 14 RMS(Cart)= 0.00004830 RMS(Int)= 0.67048686 Iteration 15 RMS(Cart)= 0.00001697 RMS(Int)= 0.67048356 Iteration 16 RMS(Cart)= 0.00000601 RMS(Int)= 0.67048232 Iteration 17 RMS(Cart)= 0.00000214 RMS(Int)= 0.67048186 Iteration 18 RMS(Cart)= 0.00000076 RMS(Int)= 0.67048169 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.67048162 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.67048160 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.67048159 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.67048159 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.67048159 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.67048159 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.67048159 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.67048159 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.67048159 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5375 2.6898 0.1527 0.1523 0.9975 2 2.7392 2.6172 -0.0996 -0.1221 1.2252 3 2.0782 2.0719 -0.0063 -0.0063 4 2.8030 2.8403 0.0490 0.0373 0.7612 5 2.0793 2.0757 0.0169 -0.0035 -0.2098 6 5.3687 4.1608 -1.2329 -1.2079 0.9797 7 2.5375 2.6658 0.1527 0.1283 0.8403 8 2.8030 2.8919 0.0490 0.0889 1.8156 9 2.0793 2.0961 0.0169 0.0169 1.0000 10 8.9825 5.9597 -3.0398 -3.0228 0.9944 11 2.0782 2.0719 -0.0063 -0.0063 12 2.1230 2.1204 -0.0026 -0.0026 13 2.1280 2.1215 -0.0066 -0.0066 14 2.8733 2.9259 0.0046 0.0525 15 2.1280 2.1229 -0.0051 -0.0051 16 2.1230 2.1189 -0.0040 -0.0040 17 3.2156 3.9169 0.7602 0.7013 0.9225 18 2.0608 2.0896 0.0288 0.0288 1.0000 19 2.5486 2.7357 0.1895 0.1871 0.9870 20 2.8300 2.8637 0.0127 0.0337 2.6612 21 2.0608 2.1135 0.0288 0.0527 1.8309 22 2.8300 2.8365 0.0127 0.0065 0.5110 23 2.2990 2.3021 0.0031 0.0031 24 2.6631 2.6391 -0.0102 -0.0240 2.3548 25 2.6631 2.6221 -0.0103 -0.0410 3.9868 26 2.2990 2.3021 0.0031 0.0031 27 2.1034 2.1035 -0.0549 0.0001 -0.0010 28 2.1291 2.0755 -0.0203 -0.0536 2.6402 29 2.0507 2.1031 0.0751 0.0524 0.6975 30 2.1384 2.0606 -0.1313 -0.0778 0.5926 31 2.1233 2.1099 -0.0787 -0.0134 0.1704 32 1.7561 1.7963 0.0525 0.0402 0.7649 33 2.0209 2.0106 -0.0428 -0.0104 0.2424 34 2.0493 1.9537 -0.0764 -0.0956 1.2518 35 0.8777 1.3730 0.5242 0.4953 0.9450 36 2.1384 2.0880 -0.1314 -0.0504 0.3837 37 2.1233 2.1190 -0.0787 -0.0043 0.0551 38 1.0476 1.4165 0.4069 0.3689 0.9066 39 2.0209 1.9712 -0.0428 -0.0498 1.1637 40 1.3048 1.5374 0.2959 0.2326 0.7862 41 2.4652 2.1923 -0.2696 -0.2729 1.0122 42 2.1034 2.0850 -0.0549 -0.0184 0.3348 43 2.0507 2.1054 0.0751 0.0547 0.7286 44 2.1291 2.0901 -0.0203 -0.0390 1.9222 45 1.9086 1.8969 -0.0003 -0.0117 46 1.8791 1.8913 0.0122 0.0122 1.0052 47 2.0006 1.9791 -0.0397 -0.0214 0.5395 48 1.8619 1.8730 0.0081 0.0112 49 1.9001 1.8827 0.0135 -0.0174 -1.2925 50 1.9086 1.9375 0.0085 0.0289 51 2.0006 1.9996 -0.0398 -0.0010 0.0241 52 1.8791 1.8962 0.0145 0.0171 1.1833 53 1.9086 1.8984 -0.0027 -0.0102 54 1.9086 1.9227 0.0092 0.0141 55 1.9001 1.8422 0.0128 -0.0579 -4.5358 56 1.8619 1.9022 0.0081 0.0404 57 2.1816 1.6000 -0.5623 -0.5816 1.0343 58 1.1211 1.5052 0.3967 0.3841 0.9681 59 1.6721 1.8396 0.1202 0.1675 1.3927 60 2.0152 1.9626 -0.0199 -0.0526 2.6514 61 2.2752 2.2167 -0.1665 -0.0586 0.3516 62 2.1234 2.0994 -0.1114 -0.0240 0.2158 63 1.8845 1.7945 -0.0337 -0.0900 2.6673 64 1.6485 1.7379 0.1320 0.0894 0.6771 65 1.0641 1.4767 0.4252 0.4125 0.9702 66 2.1173 2.0683 -0.0708 -0.0490 0.6916 67 2.2752 2.2039 -0.1665 -0.0714 0.4286 68 1.8845 1.8866 -0.0337 0.0021 -0.0633 69 2.1234 2.0337 -0.1114 -0.0898 0.8060 70 1.9008 1.4751 -0.4190 -0.4257 1.0161 71 2.3508 2.3144 -0.0127 -0.0364 2.8651 72 1.8898 1.9510 0.0243 0.0611 2.5162 73 2.0425 2.0171 -0.0117 -0.0254 2.1821 74 1.8898 1.9088 0.0243 0.0190 0.7811 75 2.3508 2.3371 -0.0128 -0.0137 1.0705 76 2.0425 2.0369 -0.0116 -0.0056 0.4839 77 1.8761 1.8829 0.0187 0.0067 0.3607 78 -0.0290 -0.5005 -0.4878 -0.4715 0.9667 79 -3.1346 3.1336 -0.0034 6.2682 80 2.2829 1.6607 -0.6281 -0.6222 0.9906 81 3.1135 2.6919 -0.4947 -0.4215 0.8521 82 0.0079 0.0428 -0.0104 0.0350 -3.3788 83 -0.8578 -1.4301 -0.6351 -0.5723 0.9011 84 -0.1288 -0.1114 0.0641 0.0174 0.2718 85 3.0115 3.1083 0.0588 0.0968 1.6468 86 3.0119 2.9786 -3.0700 -0.0334 0.0109 87 -0.1309 -0.0850 0.0662 0.0460 0.6943 88 2.4532 2.7560 0.3133 0.3028 0.9664 89 -1.8135 -1.4970 0.3295 0.3164 0.9603 90 0.3143 0.6625 0.3231 0.3482 1.0777 91 -0.7224 -0.8506 -0.1627 -0.1282 0.7883 92 1.2941 1.1795 -0.1465 -0.1146 0.7825 93 -2.8613 -2.9442 2.9887 -0.0828 -0.0277 94 0.2676 0.6756 0.4023 0.4080 1.0143 95 2.2841 2.7057 0.4185 0.4216 1.0076 96 -1.8714 -1.4180 0.4120 0.4534 1.1004 97 -0.9323 -1.3144 -0.3663 -0.3822 1.0433 98 2.2430 2.3064 0.1361 0.0634 0.4658 99 -0.8213 -0.9307 -0.0770 -0.1094 1.4205 100 1.5244 1.2671 -0.1814 -0.2573 1.4185 101 -2.8142 -2.9684 -0.0904 -0.1542 1.7056 102 1.5438 1.2996 -0.2510 -0.2442 0.9732 103 -2.3936 -2.7858 -0.3553 -0.3922 1.1036 104 -0.4491 -0.7380 -0.2643 -0.2890 1.0933 105 -2.9607 -3.0150 -0.0775 -0.0543 0.7004 106 -0.6150 -0.8172 -0.1819 -0.2022 1.1117 107 1.3296 1.2305 -0.0909 -0.0990 1.0898 108 -0.0294 0.5191 0.5174 0.5485 1.0601 109 3.1135 -2.6999 -2.6192 -5.8134 2.2195 110 -3.1342 -3.1326 -0.0034 0.0016 111 0.0087 -0.0684 0.0015 -0.0771 112 -0.7853 -0.9240 -0.1202 -0.1388 1.1540 113 2.3576 2.1402 -0.1153 -0.2174 1.8858 114 0.3147 -0.3031 -0.6377 -0.6178 0.9687 115 -1.8130 -2.4614 -0.6336 -0.6484 1.0233 116 2.4537 1.7533 -0.6498 -0.7004 1.0778 117 -2.8617 -2.9751 -0.1273 -0.1134 0.8910 118 1.2937 1.1497 -0.1232 -0.1440 1.1689 119 -0.7228 -0.9188 -0.1394 -0.1960 1.4060 120 0.9781 1.0705 0.0345 0.0924 2.6782 121 -1.1496 -1.0878 0.0386 0.0618 1.6009 122 3.1171 3.1268 -3.1192 0.0098 -0.0031 123 -0.8246 -1.0696 -0.1686 -0.2450 1.4527 124 1.4855 1.1542 -0.2551 -0.3312 1.2982 125 -2.8242 3.0963 2.9095 5.9205 2.0349 126 2.9598 3.1125 0.0722 0.1527 2.1145 127 -1.0133 -0.9469 -0.0143 0.0664 -4.6419 128 0.9602 0.9952 0.0087 0.0349 129 0.9982 1.0685 -0.0098 0.0703 130 -2.9749 -2.9909 3.0453 -0.0160 -0.0052 131 -1.0014 -1.0488 -0.0733 -0.0475 0.6478 132 -0.4346 -0.2626 0.2173 0.1720 0.7912 133 1.6770 1.8815 0.2156 0.2045 0.9482 134 -2.5781 -2.3507 0.2385 0.2274 0.9538 135 -2.5781 -2.3643 0.2351 0.2139 0.9095 136 -0.4665 -0.2202 0.2334 0.2463 1.0555 137 1.5615 1.8309 0.2562 0.2693 1.0511 138 1.6770 1.8714 0.2123 0.1944 0.9158 139 -2.4946 -2.2677 0.2106 0.2269 1.0776 140 -0.4665 -0.2166 0.2334 0.2499 1.0706 141 -0.9900 -0.8633 0.1795 0.1267 0.7061 142 -0.1012 -0.1119 0.0506 -0.0108 -0.2126 143 -1.0623 -1.6883 -0.5290 -0.6259 1.1832 144 2.0801 2.0584 0.0190 -0.0217 -1.1393 145 0.9610 1.5816 0.5798 0.6207 1.0705 146 -0.0002 0.0053 0.0002 0.0055 147 -3.1409 -2.5312 0.5482 0.6097 1.1122 148 -2.1810 -2.1707 0.0315 0.0102 0.3254 149 3.1411 2.5361 -0.5482 -0.6049 1.1036 150 0.0003 -0.0004 -0.0001 -0.0007 151 1.2955 1.2403 -0.1117 -0.0553 0.4946 152 -1.8466 -1.9449 -0.1212 -0.0983 0.8111 153 0.0002 -0.4904 -0.5312 -0.4905 0.9234 154 3.1413 2.6077 -0.5407 -0.5336 0.9868 155 -3.1411 -3.0729 0.0028 0.0682 156 0.0000 0.0251 -0.0067 0.0251 157 1.5159 2.0997 0.5059 0.5837 1.1538 158 -1.6266 -1.6908 -0.0679 -0.0642 0.9457 159 1.8675 1.9327 0.1106 0.0651 0.5890 160 -1.2742 -1.2380 0.1011 0.0362 0.3580 161 -0.0005 -0.0242 0.0068 -0.0237 162 3.1410 3.0883 -0.0026 -0.0527 163 -3.1413 -2.6277 0.5406 0.5137 0.9501 164 0.0001 0.4848 0.5312 0.4847 0.9126 165 -0.0003 -0.0411 0.0113 -0.0408 -3.5987 166 3.1409 3.0650 -3.1379 -0.0760 0.0242 167 0.0005 0.0397 -0.0114 0.0392 -3.4436 168 -3.1410 -3.0785 3.1379 0.0626 0.0199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4234 1.3428 1.5043 calculate D2E/DX2 analyti! ! R2 R(1,4) 1.3849 1.4495 1.3441 calculate D2E/DX2 analyti! ! R3 R(1,18) 1.0964 1.0997 1.0931 calculate D2E/DX2 analyti! ! R4 R(2,5) 1.503 1.4833 1.5351 calculate D2E/DX2 analyti! ! R5 R(2,12) 1.0984 1.1003 1.1182 calculate D2E/DX2 analyti! ! R6 R(2,15) 2.2018 2.841 1.5361 calculate D2E/DX2 analyti! ! R7 R(3,4) 1.4107 1.3428 1.5044 calculate D2E/DX2 analyti! ! R8 R(3,8) 1.5303 1.4833 1.5351 calculate D2E/DX2 analyti! ! R9 R(3,11) 1.1092 1.1003 1.1182 calculate D2E/DX2 analyti! ! R10 R(3,13) 3.1537 4.7533 1.5361 calculate D2E/DX2 analyti! ! R11 R(4,17) 1.0964 1.0997 1.0931 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.122 1.1234 1.1207 calculate D2E/DX2 analyti! ! R13 R(5,7) 1.1226 1.1261 1.1192 calculate D2E/DX2 analyti! ! R14 R(5,8) 1.5483 1.5205 1.5253 calculate D2E/DX2 analyti! ! R15 R(8,9) 1.1234 1.1261 1.1207 calculate D2E/DX2 analyti! ! R16 R(8,10) 1.1213 1.1234 1.1192 calculate D2E/DX2 analyti! ! R17 R(12,16) 2.0727 1.7016 2.5062 calculate D2E/DX2 analyti! ! R18 R(13,14) 1.1058 1.0905 1.121 calculate D2E/DX2 analyti! ! R19 R(13,15) 1.4477 1.3487 1.5493 calculate D2E/DX2 analyti! ! R20 R(13,19) 1.5154 1.4976 1.511 calculate D2E/DX2 analyti! ! R21 R(15,16) 1.1184 1.0905 1.121 calculate D2E/DX2 analyti! ! R22 R(15,20) 1.501 1.4976 1.511 calculate D2E/DX2 analyti! ! R23 R(19,21) 1.2182 1.2166 1.2199 calculate D2E/DX2 analyti! ! R24 R(19,22) 1.3966 1.4093 1.3985 calculate D2E/DX2 analyti! ! R25 R(20,22) 1.3876 1.4093 1.3984 calculate D2E/DX2 analyti! ! R26 R(20,23) 1.2182 1.2166 1.2199 calculate D2E/DX2 analyti! ! A1 A(2,1,4) 120.5204 120.5173 114.2302 calculate D2E/DX2 analyti! ! A2 A(2,1,18) 118.9177 121.9876 119.6621 calculate D2E/DX2 analyti! ! A3 A(4,1,18) 120.4972 117.4951 126.1029 calculate D2E/DX2 analyti! ! A4 A(1,2,5) 118.0635 122.5207 107.4779 calculate D2E/DX2 analyti! ! A5 A(1,2,12) 120.8895 121.6579 112.6373 calculate D2E/DX2 analyti! ! A6 A(1,2,15) 102.9191 100.6174 106.6359 calculate D2E/DX2 analyti! ! A7 A(5,2,12) 115.1976 115.7918 110.8884 calculate D2E/DX2 analyti! ! A8 A(5,2,15) 111.9373 117.4144 108.664 calculate D2E/DX2 analyti! ! A9 A(12,2,15) 78.6682 50.2884 110.353 calculate D2E/DX2 analyti! ! A10 A(4,3,8) 119.631 122.5192 107.4644 calculate D2E/DX2 analyti! ! A11 A(4,3,11) 121.41 121.6582 112.6395 calculate D2E/DX2 analyti! ! A12 A(4,3,13) 81.1572 60.0221 106.647 calculate D2E/DX2 analyti! ! A13 A(8,3,11) 112.9388 115.7916 110.8887 calculate D2E/DX2 analyti! ! A14 A(8,3,13) 88.0871 74.7574 108.6656 calculate D2E/DX2 analyti! ! A15 A(11,3,13) 125.6084 141.2433 110.3514 calculate D2E/DX2 analyti! ! A16 A(1,4,3) 119.4645 120.5169 114.2298 calculate D2E/DX2 analyti! ! A17 A(1,4,17) 120.6312 117.4951 126.1034 calculate D2E/DX2 analyti! ! A18 A(3,4,17) 119.7537 121.988 119.6633 calculate D2E/DX2 analyti! ! A19 A(2,5,6) 108.6859 109.3564 109.317 calculate D2E/DX2 analyti! ! A20 A(2,5,7) 108.3654 107.6645 109.059 calculate D2E/DX2 analyti! ! A21 A(2,5,8) 113.3961 114.6248 110.0701 calculate D2E/DX2 analyti! ! A22 A(6,5,7) 107.3158 106.6766 107.6002 calculate D2E/DX2 analyti! ! A23 A(6,5,8) 107.87 108.8674 110.4109 calculate D2E/DX2 analyti! ! A24 A(7,5,8) 111.0119 109.3561 110.3331 calculate D2E/DX2 analyti! ! A25 A(3,8,5) 114.5687 114.6237 110.0662 calculate D2E/DX2 analyti! ! A26 A(3,8,9) 108.6462 107.6649 109.3235 calculate D2E/DX2 analyti! ! A27 A(3,8,10) 108.7731 109.3564 109.0526 calculate D2E/DX2 analyti! ! A28 A(5,8,9) 110.165 109.3564 110.4143 calculate D2E/DX2 analyti! ! A29 A(5,8,10) 105.5483 108.8676 110.3313 calculate D2E/DX2 analyti! ! A30 A(9,8,10) 108.9902 106.6768 107.6025 calculate D2E/DX2 analyti! ! A31 A(2,12,16) 91.6749 124.9955 60.564 calculate D2E/DX2 analyti! ! A32 A(3,13,14) 86.2406 64.2345 109.6956 calculate D2E/DX2 analyti! ! A33 A(3,13,15) 105.3998 95.8055 109.5835 calculate D2E/DX2 analyti! ! A34 A(3,13,19) 112.4476 115.4635 113.1885 calculate D2E/DX2 analyti! ! A35 A(14,13,15) 127.0069 130.3618 111.2788 calculate D2E/DX2 analyti! ! A36 A(14,13,19) 120.287 121.6647 108.8985 calculate D2E/DX2 analyti! ! A37 A(15,13,19) 102.8198 107.9736 104.1091 calculate D2E/DX2 analyti! ! A38 A(2,15,13) 99.5735 94.4532 109.5765 calculate D2E/DX2 analyti! ! A39 A(2,15,16) 84.6059 60.9705 109.6948 calculate D2E/DX2 analyti! ! A40 A(2,15,20) 118.5049 121.3111 113.1954 calculate D2E/DX2 analyti! ! A41 A(13,15,16) 126.2727 130.3617 111.2788 calculate D2E/DX2 analyti! ! A42 A(13,15,20) 108.096 107.9736 104.1094 calculate D2E/DX2 analyti! ! A43 A(16,15,20) 116.5202 121.6647 108.8991 calculate D2E/DX2 analyti! ! A44 A(12,16,15) 84.5176 108.91 60.8969 calculate D2E/DX2 analyti! ! A45 A(13,19,21) 132.6056 134.6922 133.2356 calculate D2E/DX2 analyti! ! A46 A(13,19,22) 111.7826 108.2793 111.0639 calculate D2E/DX2 analyti! ! A47 A(21,19,22) 115.5706 117.0285 115.6923 calculate D2E/DX2 analyti! ! A48 A(15,20,22) 109.3674 108.279 111.0658 calculate D2E/DX2 analyti! ! A49 A(15,20,23) 133.9062 134.6922 133.2237 calculate D2E/DX2 analyti! ! A50 A(22,20,23) 116.708 117.0288 115.7026 calculate D2E/DX2 analyti! ! A51 A(19,22,20) 107.8808 107.4945 109.636 calculate D2E/DX2 analyti! ! D1 D(4,1,2,5) -28.6752 -1.6603 -57.554 calculate D2E/DX2 analyti! ! D2 D(4,1,2,12) 179.5435 -179.5992 -179.9874 calculate D2E/DX2 analyti! ! D3 D(4,1,2,15) 95.1496 130.7997 58.8211 calculate D2E/DX2 analyti! ! D4 D(18,1,2,5) 154.2362 178.3891 121.6969 calculate D2E/DX2 analyti! ! D5 D(18,1,2,12) 2.4549 0.4502 -0.7364 calculate D2E/DX2 analyti! ! D6 D(18,1,2,15) -81.939 -49.1509 -121.928 calculate D2E/DX2 analyti! ! D7 D(2,1,4,3) -6.3826 -7.3816 -0.0309 calculate D2E/DX2 analyti! ! D8 D(2,1,4,17) 178.09 172.546 179.2792 calculate D2E/DX2 analyti! ! D9 D(18,1,4,3) 170.6598 172.5712 -179.2253 calculate D2E/DX2 analyti! ! D10 D(18,1,4,17) -4.8676 -7.5012 0.0849 calculate D2E/DX2 analyti! ! D11 D(1,2,5,6) 157.9085 140.5597 176.4622 calculate D2E/DX2 analyti! ! D12 D(1,2,5,7) -85.7743 -103.9037 -66.1446 calculate D2E/DX2 analyti! ! D13 D(1,2,5,8) 37.9561 18.0076 55.0282 calculate D2E/DX2 analyti! ! D14 D(12,2,5,6) -48.7352 -41.3888 -60.0281 calculate D2E/DX2 analyti! ! D15 D(12,2,5,7) 67.582 74.1478 57.3652 calculate D2E/DX2 analyti! ! D16 D(12,2,5,8) -168.6876 -163.9408 178.538 calculate D2E/DX2 analyti! ! D17 D(15,2,5,6) 38.7083 15.3305 61.4277 calculate D2E/DX2 analyti! ! D18 D(15,2,5,7) 155.0256 130.8671 178.8209 calculate D2E/DX2 analyti! ! D19 D(15,2,5,8) -81.244 -107.2216 -60.0062 calculate D2E/DX2 analyti! ! D20 D(1,2,12,16) -75.3114 -53.4153 -95.3907 calculate D2E/DX2 analyti! ! D21 D(5,2,12,16) 132.1481 128.5148 144.1153 calculate D2E/DX2 analyti! ! D22 D(1,2,15,13) -53.3276 -47.0588 -55.8852 calculate D2E/DX2 analyti! ! D23 D(1,2,15,16) 72.5975 87.3426 66.5536 calculate D2E/DX2 analyti! ! D24 D(1,2,15,20) -170.0741 -161.2416 -171.5986 calculate D2E/DX2 analyti! ! D25 D(5,2,15,13) 74.4594 88.4528 59.6957 calculate D2E/DX2 analyti! ! D26 D(5,2,15,16) -159.6155 -137.1458 -177.8656 calculate D2E/DX2 analyti! ! D27 D(5,2,15,20) -42.2871 -25.7299 -56.0177 calculate D2E/DX2 analyti! ! D28 D(12,2,15,13) -172.7485 -169.6373 -178.5213 calculate D2E/DX2 analyti! ! D29 D(12,2,15,16) -46.8234 -35.2359 -56.0826 calculate D2E/DX2 analyti! ! D30 D(12,2,15,20) 70.505 76.1799 65.7653 calculate D2E/DX2 analyti! ! D31 D(8,3,4,1) 29.7406 -1.6865 57.6043 calculate D2E/DX2 analyti! ! D32 D(8,3,4,17) -154.6922 178.3893 -121.7543 calculate D2E/DX2 analyti! ! D33 D(11,3,4,1) -179.4853 -179.5761 -179.9699 calculate D2E/DX2 analyti! ! D34 D(11,3,4,17) -3.9182 0.4997 0.6715 calculate D2E/DX2 analyti! ! D35 D(13,3,4,1) -52.9427 -44.9924 -58.7716 calculate D2E/DX2 analyti! ! D36 D(13,3,4,17) 122.6244 135.0834 121.8698 calculate D2E/DX2 analyti! ! D37 D(4,3,8,5) -17.3649 18.0326 -55.0466 calculate D2E/DX2 analyti! ! D38 D(4,3,8,9) -141.0279 -103.8788 -176.4865 calculate D2E/DX2 analyti! ! D39 D(4,3,8,10) 100.4548 140.5842 66.1174 calculate D2E/DX2 analyti! ! D40 D(11,3,8,5) -170.4615 -163.9625 -178.5502 calculate D2E/DX2 analyti! ! D41 D(11,3,8,9) 65.8756 74.1262 60.0099 calculate D2E/DX2 analyti! ! D42 D(11,3,8,10) -52.6418 -41.4109 -57.3862 calculate D2E/DX2 analyti! ! D43 D(13,3,8,5) 61.335 56.0424 59.9947 calculate D2E/DX2 analyti! ! D44 D(13,3,8,9) -62.3279 -65.869 -61.4452 calculate D2E/DX2 analyti! ! D45 D(13,3,8,10) 179.1547 178.594 -178.8413 calculate D2E/DX2 analyti! ! D46 D(4,3,13,14) -61.2827 -47.246 -66.5715 calculate D2E/DX2 analyti! ! D47 D(4,3,13,15) 66.1316 85.1101 55.8723 calculate D2E/DX2 analyti! ! D48 D(4,3,13,19) 177.4047 -161.8136 171.5856 calculate D2E/DX2 analyti! ! D49 D(8,3,13,14) 178.3305 169.5839 177.8568 calculate D2E/DX2 analyti! ! D50 D(8,3,13,15) -54.2551 -58.06 -59.6994 calculate D2E/DX2 analyti! ! D51 D(8,3,13,19) 57.0179 55.0163 56.0139 calculate D2E/DX2 analyti! ! D52 D(11,3,13,14) 61.2183 57.1922 56.0734 calculate D2E/DX2 analyti! ! D53 D(11,3,13,15) -171.3673 -170.4517 178.5172 calculate D2E/DX2 analyti! ! D54 D(11,3,13,19) -60.0943 -57.3754 -65.7695 calculate D2E/DX2 analyti! ! D55 D(2,5,8,3) -15.0469 -24.8994 0.0064 calculate D2E/DX2 analyti! ! D56 D(2,5,8,9) 107.8001 96.0859 120.7931 calculate D2E/DX2 analyti! ! D57 D(2,5,8,10) -134.6837 -147.7149 -120.3894 calculate D2E/DX2 analyti! ! D58 D(6,5,8,3) -135.4626 -147.7155 -120.7726 calculate D2E/DX2 analyti! ! D59 D(6,5,8,9) -12.6155 -26.7302 0.0142 calculate D2E/DX2 analyti! ! D60 D(6,5,8,10) 104.9006 89.4689 118.8317 calculate D2E/DX2 analyti! ! D61 D(7,5,8,3) 107.2251 96.0859 120.4138 calculate D2E/DX2 analyti! ! D62 D(7,5,8,9) -129.9278 -142.9288 -118.7995 calculate D2E/DX2 analyti! ! D63 D(7,5,8,10) -12.4117 -26.7297 0.0181 calculate D2E/DX2 analyti! ! D64 D(2,12,16,15) -49.464 -56.7242 -36.159 calculate D2E/DX2 analyti! ! D65 D(3,13,15,2) -6.4136 -5.7972 0.0024 calculate D2E/DX2 analyti! ! D66 D(3,13,15,16) -96.73 -60.8665 -121.4879 calculate D2E/DX2 analyti! ! D67 D(3,13,15,20) 117.9381 119.1811 121.3631 calculate D2E/DX2 analyti! ! D68 D(14,13,15,2) 90.6198 55.0587 121.4984 calculate D2E/DX2 analyti! ! D69 D(14,13,15,16) 0.3035 -0.0106 0.0082 calculate D2E/DX2 analyti! ! D70 D(14,13,15,20) -145.0284 -179.963 -117.1408 calculate D2E/DX2 analyti! ! D71 D(19,13,15,2) -124.3741 -124.961 -121.3536 calculate D2E/DX2 analyti! ! D72 D(19,13,15,16) 145.3096 179.9698 117.1562 calculate D2E/DX2 analyti! ! D73 D(19,13,15,20) -0.0223 0.0173 0.0072 calculate D2E/DX2 analyti! ! D74 D(3,13,19,21) 71.0618 74.2279 61.4243 calculate D2E/DX2 analyti! ! D75 D(3,13,19,22) -111.4333 -105.8 -119.6908 calculate D2E/DX2 analyti! ! D76 D(14,13,19,21) -28.0952 0.0093 -60.8641 calculate D2E/DX2 analyti! ! D77 D(14,13,19,22) 149.4098 179.9814 118.0208 calculate D2E/DX2 analyti! ! D78 D(15,13,19,21) -176.0657 -179.9731 -179.6518 calculate D2E/DX2 analyti! ! D79 D(15,13,19,22) 1.4392 -0.001 -0.7668 calculate D2E/DX2 analyti! ! D80 D(13,15,16,12) 120.302 86.8571 144.8299 calculate D2E/DX2 analyti! ! D81 D(20,15,16,12) -96.8743 -93.1961 -100.9747 calculate D2E/DX2 analyti! ! D82 D(2,15,20,22) 110.7338 107.0018 119.6737 calculate D2E/DX2 analyti! ! D83 D(2,15,20,23) -70.9321 -73.006 -61.4198 calculate D2E/DX2 analyti! ! D84 D(13,15,20,22) -1.3871 -0.0283 0.7544 calculate D2E/DX2 analyti! ! D85 D(13,15,20,23) 176.947 179.9638 179.6608 calculate D2E/DX2 analyti! ! D86 D(16,15,20,22) -150.5554 -179.9857 -118.0338 calculate D2E/DX2 analyti! ! D87 D(16,15,20,23) 27.7788 0.0064 60.8727 calculate D2E/DX2 analyti! ! D88 D(13,19,22,20) -2.3553 -0.0168 1.2828 calculate D2E/DX2 analyti! ! D89 D(21,19,22,20) 175.6091 179.9609 -179.6186 calculate D2E/DX2 analyti! ! D90 D(15,20,22,19) 2.2739 0.0271 -1.2778 calculate D2E/DX2 analyti! ! D91 D(23,20,22,19) -176.3826 -179.9666 179.6066 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.563242 -0.240452 -0.084975 2 6 0 -3.457739 0.624127 1.040777 3 6 0 -2.905433 -2.114868 1.287576 4 6 0 -3.355425 -1.602789 0.052555 5 6 0 -3.771120 0.059337 2.397921 6 1 0 -3.270773 0.694473 3.175892 7 1 0 -4.878493 0.135812 2.565771 8 6 0 -3.280371 -1.397033 2.586046 9 1 0 -2.395858 -1.421278 3.278159 10 1 0 -4.134431 -1.942338 3.066187 11 1 0 -2.720422 -3.199121 1.430897 12 1 0 -3.614007 1.706427 0.937200 13 6 0 -0.688436 0.082401 0.837091 14 1 0 -0.421970 -0.478138 -0.078047 15 6 0 -1.383183 1.350324 0.911042 16 1 0 -1.758965 1.950397 0.045292 17 1 0 -3.466741 -2.274439 -0.806884 18 1 0 -3.763940 0.195056 -1.070973 19 6 0 0.287209 0.165628 1.993648 20 6 0 -0.821061 2.123145 2.068513 21 8 0 1.169349 -0.578559 2.383576 22 8 0 0.150495 1.361452 2.701967 23 8 0 -1.022519 3.237387 2.517952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423357 0.000000 3 C 2.414549 2.805003 0.000000 4 C 1.384942 2.438484 1.410672 0.000000 5 C 2.509555 1.503009 2.590261 2.904516 0.000000 6 H 3.404832 2.144440 3.404645 3.878120 1.122044 7 H 2.982938 2.140701 3.254583 3.414488 1.122629 8 C 2.924389 2.550372 1.530324 2.542940 1.548302 9 H 3.750708 3.212032 2.168676 3.370199 2.204175 10 H 3.626637 3.338703 2.168792 3.131153 2.141326 11 H 3.429568 3.913189 1.109222 2.202574 3.557619 12 H 2.199490 1.098418 3.902197 3.435167 2.207102 13 C 3.036272 2.829133 3.153728 3.250876 3.455382 14 H 3.150259 3.417989 3.272827 3.144369 4.199536 15 C 2.876678 2.201812 3.803496 3.653439 3.095109 16 H 2.841162 2.373987 4.402731 3.895365 3.627635 17 H 2.160455 3.437385 2.174234 1.096421 3.976171 18 H 1.096421 2.176545 3.411091 2.159038 3.471556 19 C 4.394491 3.891378 3.986497 4.490426 4.079800 20 C 4.212322 3.202401 4.786985 4.936565 3.615337 21 O 5.348409 4.965834 4.490580 5.191945 4.981501 22 O 4.911719 4.040118 4.839834 5.300716 4.143309 23 O 5.032481 3.865420 5.805671 5.911678 4.203476 6 7 8 9 10 6 H 0.000000 7 H 1.808069 0.000000 8 C 2.173110 2.214502 0.000000 9 H 2.291798 3.015875 1.123376 0.000000 10 H 2.776818 2.263350 1.121299 1.827313 0.000000 11 H 4.302089 4.131221 2.212563 2.584269 2.500619 12 H 2.480646 2.591911 3.530080 4.092251 4.256397 13 C 3.537384 4.532964 3.459147 3.336938 4.576387 14 H 4.480939 5.217979 4.014002 4.006228 5.080596 15 C 3.020378 4.053438 3.735362 3.782927 4.801629 16 H 3.696425 4.401930 4.469384 4.714366 5.470103 17 H 4.971453 4.379173 3.509494 4.308394 3.944208 18 H 4.304474 3.804162 4.017757 4.837265 4.671382 19 C 3.786372 5.197374 3.939603 3.371511 5.014455 20 C 3.044417 4.545274 4.325240 4.062778 5.338720 21 O 4.686476 6.092611 4.528896 3.771094 5.518689 22 O 3.517746 5.177979 4.403807 3.815691 5.422940 23 O 3.457447 4.948796 5.155616 4.916007 6.067463 11 12 13 14 15 11 H 0.000000 12 H 5.010652 0.000000 13 C 3.905119 3.347603 0.000000 14 H 3.868273 3.999019 1.105751 0.000000 15 C 4.770315 2.259219 1.447678 2.290306 0.000000 16 H 5.418656 2.072728 2.293989 2.774986 1.118401 17 H 2.533712 4.348656 3.997040 3.609505 4.520109 18 H 4.343814 2.517832 3.621067 3.550754 3.306211 19 C 4.547974 4.325464 1.515399 2.282387 2.316409 20 C 5.686883 3.042051 2.387179 3.396126 1.500991 21 O 4.785944 5.494876 2.505963 2.932912 3.521984 22 O 5.536841 4.171916 2.411957 3.382349 2.357902 23 O 6.744864 3.399768 3.590381 4.572198 2.504645 16 17 18 19 20 16 H 0.000000 17 H 4.635940 0.000000 18 H 2.889151 2.501295 0.000000 19 C 3.341903 5.281008 5.079821 0.000000 20 C 2.236723 5.882710 4.715341 2.250720 0.000000 21 O 4.520864 5.877787 6.072045 1.218207 3.370490 22 O 3.324276 6.214188 5.560428 1.396568 1.387573 23 O 2.883182 6.885418 5.445324 3.380235 1.218243 21 22 23 21 O 0.000000 22 O 2.214290 0.000000 23 O 4.402702 2.220125 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 2.130700 -0.767647 -1.109217 2 6 0 1.238400 -1.341254 -0.160153 3 6 0 2.320765 1.212218 0.259745 4 6 0 2.716374 0.464143 -0.868915 5 6 0 1.426092 -0.989920 1.289113 6 1 0 0.459103 -1.166852 1.830048 7 1 0 2.186847 -1.689737 1.727069 8 6 0 1.834200 0.486294 1.516001 9 1 0 0.975096 1.062669 1.953842 10 1 0 2.670866 0.455593 2.261896 11 1 0 2.762368 2.205975 0.478392 12 1 0 0.764741 -2.314353 -0.347894 13 6 0 -0.522661 0.704792 -1.006530 14 1 0 -0.150016 1.261907 -1.885987 15 6 0 -0.738520 -0.723239 -0.907029 16 1 0 -0.553519 -1.478025 -1.711326 17 1 0 3.427923 0.893448 -1.584131 18 1 0 2.309262 -1.293759 -2.054447 19 6 0 -1.643115 1.274027 -0.159777 20 6 0 -1.937993 -0.953780 -0.034626 21 8 0 -2.001963 2.414330 0.074672 22 8 0 -2.423399 0.266888 0.412264 23 8 0 -2.549404 -1.947552 0.315673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2280464 0.6268677 0.5257289 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.4859560662 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.109919333142E-01 A.U. after 16 cycles Convg = 0.4825D-08 -V/T = 0.9998 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.02D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.84D-03 Max=3.29D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.26D-04 Max=4.81D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.88D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.68D-05 Max=3.33D-04 LinEq1: Iter= 5 NonCon= 39 RMS=6.44D-06 Max=8.11D-05 LinEq1: Iter= 6 NonCon= 2 RMS=1.52D-06 Max=1.11D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.07D-07 Max=3.62D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55159 -1.45218 -1.42039 -1.37921 -1.24256 Alpha occ. eigenvalues -- -1.17502 -1.14325 -0.97779 -0.87990 -0.86696 Alpha occ. eigenvalues -- -0.83968 -0.80684 -0.68096 -0.65693 -0.65027 Alpha occ. eigenvalues -- -0.64295 -0.63126 -0.59445 -0.58517 -0.56019 Alpha occ. eigenvalues -- -0.55821 -0.55177 -0.54692 -0.51606 -0.51046 Alpha occ. eigenvalues -- -0.47588 -0.46409 -0.45156 -0.44385 -0.43960 Alpha occ. eigenvalues -- -0.43381 -0.42862 -0.38891 -0.31456 Alpha virt. eigenvalues -- -0.06423 -0.01709 0.03428 0.04675 0.05819 Alpha virt. eigenvalues -- 0.05909 0.08107 0.09899 0.12204 0.12482 Alpha virt. eigenvalues -- 0.12535 0.13217 0.13405 0.13673 0.13991 Alpha virt. eigenvalues -- 0.14745 0.14976 0.15359 0.16158 0.16549 Alpha virt. eigenvalues -- 0.16803 0.17073 0.18469 0.19028 0.19229 Alpha virt. eigenvalues -- 0.20127 0.21812 0.22516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130322 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159806 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.121513 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151822 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.134788 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912494 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900250 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137165 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.902321 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902407 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868022 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868696 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.188933 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.804057 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136071 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823311 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.865917 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871118 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.696009 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.688098 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.248272 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.243985 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.244623 Mulliken atomic charges: 1 1 C -0.130322 2 C -0.159806 3 C -0.121513 4 C -0.151822 5 C -0.134788 6 H 0.087506 7 H 0.099750 8 C -0.137165 9 H 0.097679 10 H 0.097593 11 H 0.131978 12 H 0.131304 13 C -0.188933 14 H 0.195943 15 C -0.136071 16 H 0.176689 17 H 0.134083 18 H 0.128882 19 C 0.303991 20 C 0.311902 21 O -0.248272 22 O -0.243985 23 O -0.244623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001440 2 C -0.028502 3 C 0.010465 4 C -0.017740 5 C 0.052468 8 C 0.058107 13 C 0.007010 15 C 0.040618 19 C 0.303991 20 C 0.311902 21 O -0.248272 22 O -0.243985 23 O -0.244623 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.130322 2 C -0.159806 3 C -0.121513 4 C -0.151822 5 C -0.134788 6 H 0.087506 7 H 0.099750 8 C -0.137165 9 H 0.097679 10 H 0.097593 11 H 0.131978 12 H 0.131304 13 C -0.188933 14 H 0.195943 15 C -0.136071 16 H 0.176689 17 H 0.134083 18 H 0.128882 19 C 0.303991 20 C 0.311902 21 O -0.248272 22 O -0.243985 23 O -0.244623 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001440 2 C -0.028502 3 C 0.010465 4 C -0.017740 5 C 0.052468 6 H 0.000000 7 H 0.000000 8 C 0.058107 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.007010 14 H 0.000000 15 C 0.040618 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.303991 20 C 0.311902 21 O -0.248272 22 O -0.243985 23 O -0.244623 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5981 Y= -0.9826 Z= -2.3569 Tot= 5.2595 N-N= 4.484859560662D+02 E-N=-7.998940181102D+02 KE=-4.657619445356D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.536 11.972 122.339 -19.695 5.128 59.113 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002280170 0.079358196 0.046587084 2 6 -0.048478918 -0.048710931 -0.033290642 3 6 -0.063379591 0.022333436 -0.016439590 4 6 0.035161594 -0.058204250 0.062507004 5 6 0.030143288 -0.008968670 -0.010598068 6 1 -0.001611595 0.000529102 0.001448599 7 1 0.001247200 -0.001854509 -0.002045471 8 6 0.010465568 0.009711245 -0.031214461 9 1 -0.003087335 0.000025159 -0.001172842 10 1 0.003355957 -0.005902052 -0.000994229 11 1 0.008820617 0.009626261 -0.004696237 12 1 -0.004724400 0.000877100 -0.000660106 13 6 0.004924751 0.102009064 0.012757504 14 1 -0.016414337 -0.004291892 0.015765319 15 6 0.064408261 -0.051572770 -0.031411330 16 1 -0.001069396 -0.013177544 0.012373258 17 1 0.004473907 -0.000419719 -0.002835290 18 1 0.003268309 0.001038415 -0.002769183 19 6 -0.011596148 -0.027742608 -0.016442555 20 6 -0.021272566 -0.005953826 -0.004101240 21 8 0.003734315 -0.003920297 0.001901252 22 8 0.005654018 0.001027005 0.005646493 23 8 -0.001743329 0.004184084 -0.000315270 ------------------------------------------------------------------- Cartesian Forces: Max 0.102009064 RMS 0.027263307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070446444 RMS 0.011133074 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00552 -0.00048 0.00032 0.00074 0.00549 Eigenvalues --- 0.00668 0.00780 0.00856 0.00961 0.01152 Eigenvalues --- 0.01359 0.01624 0.01746 0.01844 0.01992 Eigenvalues --- 0.02165 0.02295 0.02674 0.03049 0.03272 Eigenvalues --- 0.03301 0.03492 0.03578 0.03720 0.03734 Eigenvalues --- 0.03897 0.04501 0.06945 0.07497 0.07703 Eigenvalues --- 0.08040 0.09535 0.11120 0.11354 0.11713 Eigenvalues --- 0.12639 0.14363 0.15598 0.16505 0.21570 Eigenvalues --- 0.27478 0.28279 0.29425 0.30403 0.31777 Eigenvalues --- 0.31859 0.32114 0.33755 0.34291 0.34970 Eigenvalues --- 0.35359 0.36516 0.36667 0.37492 0.38815 Eigenvalues --- 0.39587 0.42535 0.47398 0.49750 0.60397 Eigenvalues --- 0.63443 1.19728 1.205581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D39 D37 1 0.66795 0.26868 -0.17129 0.14013 0.13873 D6 D38 D3 D68 D72 1 0.13726 0.13679 0.13664 -0.12522 0.12075 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03311 -0.03311 0.02516 -0.00552 2 R2 -0.02258 0.02258 0.00550 -0.00048 3 R3 -0.00137 0.00137 0.00054 0.00032 4 R4 0.01097 -0.01097 -0.00236 0.00074 5 R5 0.00275 -0.00275 0.00148 0.00549 6 R6 -0.26868 0.26868 -0.00217 0.00668 7 R7 0.03252 -0.03252 -0.00198 0.00780 8 R8 0.01080 -0.01080 -0.00093 0.00856 9 R9 0.00369 -0.00369 -0.00592 0.00961 10 R10 -0.66795 0.66795 0.00340 0.01152 11 R11 -0.00137 0.00137 0.00242 0.01359 12 R12 -0.00057 0.00057 0.00452 0.01624 13 R13 -0.00143 0.00143 0.01138 0.01746 14 R14 0.00061 -0.00061 -0.00947 0.01844 15 R15 -0.00112 0.00112 -0.00136 0.01992 16 R16 -0.00088 0.00088 -0.00293 0.02165 17 R17 0.17129 -0.17129 0.00475 0.02295 18 R18 0.00629 -0.00629 0.00248 0.02674 19 R19 0.04425 -0.04425 -0.00088 0.03049 20 R20 0.00271 -0.00271 -0.00025 0.03272 21 R21 0.00633 -0.00633 0.00055 0.03301 22 R22 0.00303 -0.00303 0.00180 0.03492 23 R23 0.00068 -0.00068 -0.00112 0.03578 24 R24 -0.00265 0.00265 0.00018 0.03720 25 R25 -0.00244 0.00244 -0.00063 0.03734 26 R26 0.00068 -0.00068 -0.00108 0.03897 27 A1 -0.01018 0.01018 0.00126 0.04501 28 A2 -0.00537 0.00537 0.00341 0.06945 29 A3 0.01556 -0.01556 0.00044 0.07497 30 A4 -0.02735 0.02735 -0.00040 0.07703 31 A5 -0.01573 0.01573 0.00259 0.08040 32 A6 0.01231 -0.01231 0.00166 0.09535 33 A7 -0.00373 0.00373 0.00550 0.11120 34 A8 -0.01639 0.01639 0.00186 0.11354 35 A9 0.11110 -0.11110 -0.00777 0.11713 36 A10 -0.02613 0.02613 -0.00130 0.12639 37 A11 -0.01429 0.01429 -0.00054 0.14363 38 A12 0.08737 -0.08737 -0.00592 0.15598 39 A13 -0.00986 0.00986 0.01204 0.16505 40 A14 0.06364 -0.06364 -0.01995 0.21570 41 A15 -0.05716 0.05716 -0.00444 0.27478 42 A16 -0.01128 0.01128 -0.00256 0.28279 43 A17 0.01584 -0.01584 -0.00298 0.29425 44 A18 -0.00461 0.00461 -0.00052 0.30403 45 A19 -0.00159 0.00159 -0.00037 0.31777 46 A20 0.00321 -0.00321 -0.00371 0.31859 47 A21 -0.00716 0.00716 0.00913 0.32114 48 A22 0.00202 -0.00202 0.00539 0.33755 49 A23 0.00256 -0.00256 -0.00109 0.34291 50 A24 0.00132 -0.00132 -0.00133 0.34970 51 A25 -0.00650 0.00650 -0.00876 0.35359 52 A26 0.00352 -0.00352 0.00431 0.36516 53 A27 -0.00243 0.00243 0.01965 0.36667 54 A28 -0.00004 0.00004 0.00333 0.37492 55 A29 0.00344 -0.00344 0.01701 0.38815 56 A30 0.00226 -0.00226 -0.00298 0.39587 57 A31 -0.12005 0.12005 0.00467 0.42535 58 A32 0.08568 -0.08568 -0.02181 0.47398 59 A33 0.02517 -0.02517 -0.04355 0.49750 60 A34 -0.00383 0.00383 -0.01149 0.60397 61 A35 -0.04188 0.04188 -0.02177 0.63443 62 A36 -0.02416 0.02416 -0.00034 1.19728 63 A37 -0.00667 0.00667 0.00294 1.20558 64 A38 0.03174 -0.03174 0.000001000.00000 65 A39 0.08742 -0.08742 0.000001000.00000 66 A40 -0.01540 0.01540 0.000001000.00000 67 A41 -0.03589 0.03589 0.000001000.00000 68 A42 -0.00911 0.00911 0.000001000.00000 69 A43 -0.02274 0.02274 0.000001000.00000 70 A44 -0.08633 0.08633 0.000001000.00000 71 A45 -0.00296 0.00296 0.000001000.00000 72 A46 0.00559 -0.00559 0.000001000.00000 73 A47 -0.00272 0.00272 0.000001000.00000 74 A48 0.00603 -0.00603 0.000001000.00000 75 A49 -0.00318 0.00318 0.000001000.00000 76 A50 -0.00288 0.00288 0.000001000.00000 77 A51 0.00428 -0.00428 0.000001000.00000 78 D1 -0.10784 0.10784 0.000001000.00000 79 D2 -0.00136 0.00136 0.000001000.00000 80 D3 -0.13664 0.13664 0.000001000.00000 81 D4 -0.10845 0.10845 0.000001000.00000 82 D5 -0.00198 0.00198 0.000001000.00000 83 D6 -0.13726 0.13726 0.000001000.00000 84 D7 0.01480 -0.01480 0.000001000.00000 85 D8 0.01577 -0.01577 0.000001000.00000 86 D9 0.01480 -0.01480 0.000001000.00000 87 D10 0.01577 -0.01577 0.000001000.00000 88 D11 0.06871 -0.06871 0.000001000.00000 89 D12 0.07200 -0.07200 0.000001000.00000 90 D13 0.07116 -0.07116 0.000001000.00000 91 D14 -0.03468 0.03468 0.000001000.00000 92 D15 -0.03139 0.03139 0.000001000.00000 93 D16 -0.03223 0.03223 0.000001000.00000 94 D17 0.08639 -0.08639 0.000001000.00000 95 D18 0.08967 -0.08967 0.000001000.00000 96 D19 0.08883 -0.08883 0.000001000.00000 97 D20 -0.07918 0.07918 0.000001000.00000 98 D21 0.03060 -0.03060 0.000001000.00000 99 D22 -0.01744 0.01744 0.000001000.00000 100 D23 -0.04144 0.04144 0.000001000.00000 101 D24 -0.02113 0.02113 0.000001000.00000 102 D25 -0.05263 0.05263 0.000001000.00000 103 D26 -0.07663 0.07663 0.000001000.00000 104 D27 -0.05632 0.05632 0.000001000.00000 105 D28 -0.01669 0.01669 0.000001000.00000 106 D29 -0.04069 0.04069 0.000001000.00000 107 D30 -0.02038 0.02038 0.000001000.00000 108 D31 0.11398 -0.11398 0.000001000.00000 109 D32 0.11395 -0.11395 0.000001000.00000 110 D33 -0.00259 0.00259 0.000001000.00000 111 D34 -0.00261 0.00261 0.000001000.00000 112 D35 -0.01854 0.01854 0.000001000.00000 113 D36 -0.01857 0.01857 0.000001000.00000 114 D37 -0.13873 0.13873 0.000001000.00000 115 D38 -0.13679 0.13679 0.000001000.00000 116 D39 -0.14013 0.14013 0.000001000.00000 117 D40 -0.03070 0.03070 0.000001000.00000 118 D41 -0.02877 0.02877 0.000001000.00000 119 D42 -0.03210 0.03210 0.000001000.00000 120 D43 0.00381 -0.00381 0.000001000.00000 121 D44 0.00575 -0.00575 0.000001000.00000 122 D45 0.00241 -0.00241 0.000001000.00000 123 D46 -0.03780 0.03780 0.000001000.00000 124 D47 -0.05294 0.05294 0.000001000.00000 125 D48 -0.04867 0.04867 0.000001000.00000 126 D49 0.01293 -0.01293 0.000001000.00000 127 D50 -0.00220 0.00220 0.000001000.00000 128 D51 0.00207 -0.00207 0.000001000.00000 129 D52 -0.00581 0.00581 0.000001000.00000 130 D53 -0.02095 0.02095 0.000001000.00000 131 D54 -0.01667 0.01667 0.000001000.00000 132 D55 0.04608 -0.04608 0.000001000.00000 133 D56 0.04594 -0.04594 0.000001000.00000 134 D57 0.05051 -0.05051 0.000001000.00000 135 D58 0.05080 -0.05080 0.000001000.00000 136 D59 0.05066 -0.05066 0.000001000.00000 137 D60 0.05524 -0.05524 0.000001000.00000 138 D61 0.04608 -0.04608 0.000001000.00000 139 D62 0.04594 -0.04594 0.000001000.00000 140 D63 0.05051 -0.05051 0.000001000.00000 141 D64 0.04073 -0.04073 0.000001000.00000 142 D65 0.00887 -0.00887 0.000001000.00000 143 D66 -0.11773 0.11773 0.000001000.00000 144 D67 0.00370 -0.00370 0.000001000.00000 145 D68 0.12522 -0.12522 0.000001000.00000 146 D69 -0.00138 0.00138 0.000001000.00000 147 D70 0.12005 -0.12005 0.000001000.00000 148 D71 0.00585 -0.00585 0.000001000.00000 149 D72 -0.12075 0.12075 0.000001000.00000 150 D73 0.00069 -0.00069 0.000001000.00000 151 D74 -0.02332 0.02332 0.000001000.00000 152 D75 -0.02610 0.02610 0.000001000.00000 153 D76 -0.11693 0.11693 0.000001000.00000 154 D77 -0.11970 0.11970 0.000001000.00000 155 D78 0.00066 -0.00066 0.000001000.00000 156 D79 -0.00212 0.00212 0.000001000.00000 157 D80 0.11358 -0.11358 0.000001000.00000 158 D81 -0.01323 0.01323 0.000001000.00000 159 D82 0.02597 -0.02597 0.000001000.00000 160 D83 0.02444 -0.02444 0.000001000.00000 161 D84 0.00091 -0.00091 0.000001000.00000 162 D85 -0.00063 0.00063 0.000001000.00000 163 D86 0.11466 -0.11466 0.000001000.00000 164 D87 0.11312 -0.11312 0.000001000.00000 165 D88 0.00256 -0.00256 0.000001000.00000 166 D89 0.00025 -0.00025 0.000001000.00000 167 D90 -0.00202 0.00202 0.000001000.00000 168 D91 -0.00075 0.00075 0.000001000.00000 RFO step: Lambda0=2.254795601D-02 Lambda=-2.22931928D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.03848925 RMS(Int)= 0.00425605 Iteration 2 RMS(Cart)= 0.00689570 RMS(Int)= 0.00020218 Iteration 3 RMS(Cart)= 0.00000837 RMS(Int)= 0.00020208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68976 -0.07045 0.00000 -0.02214 -0.02194 2.66781 R2 2.61716 0.03237 0.00000 0.01324 0.01371 2.63087 R3 2.07194 0.00230 0.00000 0.00034 0.00034 2.07227 R4 2.84028 -0.01819 0.00000 -0.00276 -0.00271 2.83757 R5 2.07571 -0.00229 0.00000 0.00043 0.00050 2.07621 R6 4.16082 0.01410 0.00000 0.04035 0.04053 4.20135 R7 2.66578 -0.06688 0.00000 -0.01361 -0.01335 2.65244 R8 2.89189 -0.03664 0.00000 -0.01047 -0.01065 2.88124 R9 2.09613 -0.00855 0.00000 -0.00103 -0.00103 2.09510 R10 5.95968 0.00586 0.00000 -0.25893 -0.25930 5.70038 R11 2.07194 0.00203 0.00000 0.00045 0.00045 2.07238 R12 2.12036 0.00059 0.00000 0.00015 0.00015 2.12051 R13 2.12146 -0.00166 0.00000 0.00024 0.00024 2.12170 R14 2.92587 -0.01714 0.00000 -0.00647 -0.00667 2.91920 R15 2.12287 -0.00315 0.00000 -0.00093 -0.00093 2.12194 R16 2.11895 -0.00011 0.00000 0.00111 0.00111 2.12006 R17 3.91689 0.00813 0.00000 0.09418 0.09432 4.01121 R18 2.08957 -0.01483 0.00000 -0.00190 -0.00190 2.08766 R19 2.73571 -0.06404 0.00000 -0.02722 -0.02766 2.70806 R20 2.86369 -0.01670 0.00000 0.00082 0.00071 2.86440 R21 2.11347 -0.01259 0.00000 -0.00601 -0.00617 2.10730 R22 2.83646 -0.00775 0.00000 -0.00028 -0.00029 2.83617 R23 2.30208 0.00571 0.00000 -0.00073 -0.00073 2.30135 R24 2.63913 0.00184 0.00000 0.00084 0.00099 2.64012 R25 2.62213 0.00604 0.00000 0.00626 0.00647 2.62860 R26 2.30214 0.00400 0.00000 -0.00049 -0.00049 2.30166 A1 2.10348 -0.00525 0.00000 -0.00757 -0.00756 2.09591 A2 2.07551 0.00283 0.00000 0.00869 0.00865 2.08416 A3 2.10307 0.00231 0.00000 -0.00165 -0.00168 2.10139 A4 2.06060 0.00464 0.00000 0.00482 0.00418 2.06478 A5 2.10992 -0.00432 0.00000 0.00346 0.00358 2.11350 A6 1.79628 -0.00243 0.00000 -0.00915 -0.00923 1.78705 A7 2.01058 0.00250 0.00000 0.00123 0.00149 2.01207 A8 1.95367 -0.00600 0.00000 -0.03311 -0.03313 1.92055 A9 1.37302 0.00153 0.00000 0.02559 0.02562 1.39863 A10 2.08795 0.00582 0.00000 -0.00238 -0.00325 2.08471 A11 2.11900 -0.00443 0.00000 -0.00457 -0.00407 2.11493 A12 1.41646 0.00002 0.00000 0.03287 0.03291 1.44937 A13 1.97115 0.00268 0.00000 0.00086 0.00107 1.97222 A14 1.53741 -0.00280 0.00000 0.02554 0.02573 1.56314 A15 2.19228 -0.00357 0.00000 -0.04708 -0.04713 2.14515 A16 2.08505 0.00149 0.00000 -0.00324 -0.00313 2.08191 A17 2.10541 -0.00085 0.00000 -0.00225 -0.00231 2.10311 A18 2.09010 -0.00077 0.00000 0.00509 0.00503 2.09512 A19 1.89693 0.00197 0.00000 0.00268 0.00258 1.89951 A20 1.89133 -0.00107 0.00000 -0.00320 -0.00322 1.88811 A21 1.97914 -0.00081 0.00000 0.00013 0.00030 1.97944 A22 1.87301 -0.00003 0.00000 -0.00063 -0.00059 1.87242 A23 1.88269 0.00088 0.00000 0.00464 0.00464 1.88733 A24 1.93752 -0.00082 0.00000 -0.00349 -0.00360 1.93392 A25 1.99960 -0.00107 0.00000 -0.00187 -0.00195 1.99765 A26 1.89623 0.00106 0.00000 0.00484 0.00491 1.90115 A27 1.89845 -0.00376 0.00000 -0.00654 -0.00655 1.89190 A28 1.92274 0.00028 0.00000 0.00120 0.00117 1.92391 A29 1.84216 0.00440 0.00000 0.00538 0.00545 1.84761 A30 1.90224 -0.00099 0.00000 -0.00344 -0.00345 1.89879 A31 1.60003 -0.00240 0.00000 -0.02748 -0.02734 1.57269 A32 1.50518 -0.00123 0.00000 -0.01600 -0.01624 1.48894 A33 1.83957 -0.00112 0.00000 0.03833 0.03831 1.87789 A34 1.96258 -0.01371 0.00000 -0.02986 -0.03001 1.93257 A35 2.21669 -0.00448 0.00000 -0.00331 -0.00326 2.21343 A36 2.09940 -0.00596 0.00000 -0.00503 -0.00541 2.09399 A37 1.79454 0.01834 0.00000 0.01162 0.01195 1.80650 A38 1.73789 0.00483 0.00000 -0.01094 -0.01084 1.72705 A39 1.47665 -0.00302 0.00000 0.00031 0.00026 1.47691 A40 2.06830 -0.00946 0.00000 0.00152 0.00156 2.06986 A41 2.20387 0.00028 0.00000 0.00231 0.00222 2.20610 A42 1.88663 0.00238 0.00000 -0.00008 -0.00015 1.88648 A43 2.03366 0.00136 0.00000 0.00367 0.00370 2.03736 A44 1.47511 0.00664 0.00000 0.00355 0.00344 1.47855 A45 2.31440 0.00320 0.00000 0.00365 0.00380 2.31821 A46 1.95097 -0.00722 0.00000 -0.00868 -0.00899 1.94199 A47 2.01709 0.00403 0.00000 0.00502 0.00518 2.02227 A48 1.90882 -0.00094 0.00000 -0.00169 -0.00183 1.90699 A49 2.33710 -0.00197 0.00000 0.00237 0.00243 2.33954 A50 2.03694 0.00293 0.00000 -0.00060 -0.00054 2.03640 A51 1.88287 -0.01247 0.00000 -0.00050 -0.00049 1.88239 D1 -0.50048 0.00435 0.00000 -0.01921 -0.01913 -0.51960 D2 3.13362 -0.00277 0.00000 -0.04098 -0.04095 3.09268 D3 1.66067 -0.00243 0.00000 -0.06642 -0.06640 1.59427 D4 2.69193 0.00668 0.00000 -0.00723 -0.00715 2.68478 D5 0.04285 -0.00044 0.00000 -0.02899 -0.02897 0.01387 D6 -1.43011 -0.00010 0.00000 -0.05443 -0.05442 -1.48453 D7 -0.11140 0.00098 0.00000 0.01002 0.01003 -0.10136 D8 3.10826 0.00295 0.00000 0.01572 0.01566 3.12392 D9 2.97858 -0.00137 0.00000 -0.00185 -0.00176 2.97681 D10 -0.08496 0.00060 0.00000 0.00384 0.00387 -0.08109 D11 2.75602 -0.00257 0.00000 0.00023 0.00027 2.75629 D12 -1.49704 -0.00212 0.00000 -0.00080 -0.00079 -1.49784 D13 0.66246 -0.00453 0.00000 -0.00758 -0.00760 0.65486 D14 -0.85059 0.00220 0.00000 0.02133 0.02138 -0.82921 D15 1.17953 0.00265 0.00000 0.02030 0.02031 1.19984 D16 -2.94415 0.00024 0.00000 0.01352 0.01351 -2.93065 D17 0.67559 0.00223 0.00000 0.03673 0.03660 0.71219 D18 2.70571 0.00268 0.00000 0.03570 0.03554 2.74125 D19 -1.41798 0.00026 0.00000 0.02891 0.02873 -1.38924 D20 -1.31443 -0.00240 0.00000 -0.01103 -0.01087 -1.32531 D21 2.30642 -0.00997 0.00000 -0.03314 -0.03277 2.27365 D22 -0.93074 -0.00313 0.00000 -0.00490 -0.00473 -0.93547 D23 1.26707 -0.00324 0.00000 -0.00258 -0.00246 1.26460 D24 -2.96835 -0.00502 0.00000 0.00208 0.00222 -2.96614 D25 1.29956 -0.00268 0.00000 -0.02518 -0.02466 1.27490 D26 -2.78582 -0.00279 0.00000 -0.02286 -0.02239 -2.80821 D27 -0.73805 -0.00457 0.00000 -0.01820 -0.01771 -0.75576 D28 -3.01503 0.00084 0.00000 -0.01323 -0.01311 -3.02814 D29 -0.81722 0.00074 0.00000 -0.01091 -0.01084 -0.82807 D30 1.23054 -0.00105 0.00000 -0.00625 -0.00616 1.22438 D31 0.51907 -0.00465 0.00000 0.02731 0.02723 0.54630 D32 -2.69989 -0.00661 0.00000 0.02134 0.02130 -2.67859 D33 -3.13261 0.00537 0.00000 0.01377 0.01364 -3.11897 D34 -0.06838 0.00341 0.00000 0.00780 0.00771 -0.06067 D35 -0.92403 -0.00004 0.00000 -0.02271 -0.02265 -0.94668 D36 2.14020 -0.00200 0.00000 -0.02868 -0.02858 2.11162 D37 -0.30307 0.00372 0.00000 -0.05273 -0.05274 -0.35581 D38 -2.46140 0.00329 0.00000 -0.05673 -0.05669 -2.51809 D39 1.75327 0.00601 0.00000 -0.05165 -0.05162 1.70165 D40 -2.97511 -0.00342 0.00000 -0.03886 -0.03889 -3.01400 D41 1.14975 -0.00385 0.00000 -0.04285 -0.04284 1.10690 D42 -0.91877 -0.00113 0.00000 -0.03777 -0.03777 -0.95654 D43 1.07050 0.00124 0.00000 0.00073 0.00057 1.07107 D44 -1.08783 0.00081 0.00000 -0.00326 -0.00338 -1.09121 D45 3.12684 0.00353 0.00000 0.00181 0.00169 3.12853 D46 -1.06959 0.00539 0.00000 -0.00934 -0.00889 -1.07848 D47 1.15421 0.00020 0.00000 -0.01264 -0.01236 1.14185 D48 3.09630 0.01486 0.00000 0.00848 0.00826 3.10455 D49 3.11245 -0.00111 0.00000 0.00247 0.00226 3.11472 D50 -0.94693 -0.00630 0.00000 -0.00083 -0.00121 -0.94814 D51 0.99515 0.00836 0.00000 0.02029 0.01941 1.01456 D52 1.06846 -0.00115 0.00000 -0.00324 -0.00306 1.06540 D53 -2.99092 -0.00634 0.00000 -0.00654 -0.00653 -2.99745 D54 -1.04884 0.00832 0.00000 0.01458 0.01409 -1.03475 D55 -0.26262 0.00105 0.00000 0.04274 0.04269 -0.21993 D56 1.88147 0.00188 0.00000 0.04871 0.04866 1.93013 D57 -2.35067 0.00332 0.00000 0.04827 0.04825 -2.30243 D58 -2.36427 -0.00154 0.00000 0.03608 0.03602 -2.32825 D59 -0.22018 -0.00070 0.00000 0.04204 0.04199 -0.17819 D60 1.83086 0.00074 0.00000 0.04161 0.04158 1.87244 D61 1.87143 -0.00157 0.00000 0.03601 0.03599 1.90742 D62 -2.26767 -0.00073 0.00000 0.04198 0.04196 -2.22571 D63 -0.21663 0.00071 0.00000 0.04154 0.04155 -0.17508 D64 -0.86331 0.00007 0.00000 0.00011 -0.00004 -0.86335 D65 -0.11194 0.00064 0.00000 0.00041 0.00082 -0.11112 D66 -1.68826 0.00082 0.00000 0.00767 0.00811 -1.68015 D67 2.05841 -0.00662 0.00000 -0.00349 -0.00296 2.05545 D68 1.58161 -0.00352 0.00000 0.00871 0.00869 1.59031 D69 0.00530 -0.00333 0.00000 0.01596 0.01598 0.02127 D70 -2.53122 -0.01078 0.00000 0.00481 0.00491 -2.52631 D71 -2.17074 0.00842 0.00000 0.01315 0.01306 -2.15768 D72 2.53613 0.00860 0.00000 0.02041 0.02034 2.55647 D73 -0.00039 0.00116 0.00000 0.00925 0.00927 0.00888 D74 1.24026 -0.00504 0.00000 -0.05492 -0.05468 1.18558 D75 -1.94488 -0.00480 0.00000 -0.05509 -0.05473 -1.99961 D76 -0.49035 0.00860 0.00000 -0.01243 -0.01249 -0.50284 D77 2.60769 0.00884 0.00000 -0.01260 -0.01254 2.59515 D78 -3.07293 -0.00214 0.00000 -0.01667 -0.01682 -3.08975 D79 0.02512 -0.00189 0.00000 -0.01684 -0.01687 0.00825 D80 2.09967 0.00207 0.00000 -0.01696 -0.01695 2.08271 D81 -1.69078 0.01030 0.00000 -0.00614 -0.00623 -1.69701 D82 1.93267 0.00227 0.00000 -0.01251 -0.01234 1.92033 D83 -1.23800 0.00289 0.00000 -0.00914 -0.00909 -1.24709 D84 -0.02421 -0.00017 0.00000 0.00062 0.00067 -0.02354 D85 3.08831 0.00045 0.00000 0.00400 0.00392 3.09223 D86 -2.62769 -0.00631 0.00000 -0.00893 -0.00876 -2.63645 D87 0.48483 -0.00569 0.00000 -0.00555 -0.00551 0.47932 D88 -0.04111 0.00241 0.00000 0.01802 0.01796 -0.02315 D89 3.06496 0.00264 0.00000 0.01792 0.01795 3.08291 D90 0.03969 -0.00141 0.00000 -0.01128 -0.01136 0.02833 D91 -3.07846 -0.00183 0.00000 -0.01406 -0.01404 -3.09250 Item Value Threshold Converged? Maximum Force 0.070446 0.000450 NO RMS Force 0.011133 0.000300 NO Maximum Displacement 0.260034 0.001800 NO RMS Displacement 0.044027 0.001200 NO Predicted change in Energy=-7.834247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.596535 -0.223330 -0.082257 2 6 0 -3.494521 0.637411 1.032080 3 6 0 -2.830596 -2.060192 1.281315 4 6 0 -3.323927 -1.581397 0.057591 5 6 0 -3.765960 0.071360 2.396132 6 1 0 -3.268870 0.721684 3.163689 7 1 0 -4.872021 0.121398 2.582432 8 6 0 -3.243748 -1.371155 2.577159 9 1 0 -2.375439 -1.383325 3.289029 10 1 0 -4.091294 -1.949365 3.030996 11 1 0 -2.582818 -3.131834 1.420441 12 1 0 -3.661321 1.718649 0.931034 13 6 0 -0.733134 0.063961 0.847744 14 1 0 -0.472200 -0.507465 -0.061017 15 6 0 -1.388249 1.337296 0.903018 16 1 0 -1.750070 1.933654 0.032979 17 1 0 -3.417066 -2.258941 -0.799682 18 1 0 -3.833528 0.196552 -1.067174 19 6 0 0.231843 0.111362 2.015708 20 6 0 -0.814942 2.106561 2.057170 21 8 0 1.074372 -0.666653 2.425496 22 8 0 0.133882 1.322525 2.705162 23 8 0 -0.990935 3.228194 2.498138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411746 0.000000 3 C 2.412478 2.789261 0.000000 4 C 1.392199 2.429370 1.403610 0.000000 5 C 2.501591 1.501577 2.580937 2.897546 0.000000 6 H 3.396554 2.145175 3.387366 3.867177 1.122125 7 H 2.974268 2.137140 3.258781 3.416274 1.122756 8 C 2.917953 2.546467 1.524689 2.529596 1.544774 9 H 3.768585 3.229480 2.167079 3.373582 2.201573 10 H 3.593929 3.323133 2.159404 3.092797 2.142947 11 H 3.427115 3.897338 1.108678 2.193276 3.551373 12 H 2.191401 1.098684 3.884899 3.430312 2.207040 13 C 3.024318 2.826319 3.016514 3.169187 3.405230 14 H 3.137300 3.411748 3.126476 3.049548 4.149877 15 C 2.877993 2.223259 3.710310 3.602827 3.079853 16 H 2.841706 2.391977 4.321653 3.851391 3.621663 17 H 2.165783 3.427857 2.171174 1.096657 3.970548 18 H 1.096599 2.171670 3.407957 2.164693 3.466227 19 C 4.378350 3.889736 3.825377 4.398085 4.016062 20 C 4.212219 3.223252 4.693254 4.888185 3.600756 21 O 5.320031 4.951462 4.301148 5.078264 4.896360 22 O 4.906667 4.053874 4.717865 5.234390 4.107273 23 O 5.035932 3.889657 5.729925 5.876333 4.204376 6 7 8 9 10 6 H 0.000000 7 H 1.807843 0.000000 8 C 2.173620 2.208850 0.000000 9 H 2.290195 2.999399 1.122883 0.000000 10 H 2.797944 2.258053 1.121887 1.825141 0.000000 11 H 4.284762 4.144176 2.207899 2.567472 2.503522 12 H 2.476430 2.596944 3.525760 4.103155 4.248416 13 C 3.496592 4.488075 3.369513 3.278975 4.483002 14 H 4.441947 5.171239 3.922679 3.951235 4.973677 15 C 3.004388 4.054073 3.685286 3.750916 4.757824 16 H 3.684693 4.419339 4.430089 4.689915 5.435740 17 H 4.961289 4.384244 3.495891 4.309205 3.901860 18 H 4.300559 3.795226 4.010825 4.857833 4.633185 19 C 3.734347 5.135241 3.820054 3.263948 4.895602 20 C 3.027214 4.547159 4.273639 4.016458 5.304088 21 O 4.619108 6.000437 4.377840 3.627741 5.356873 22 O 3.485682 5.149450 4.322116 3.736204 5.353835 23 O 3.451744 4.972134 5.122053 4.879393 6.058323 11 12 13 14 15 11 H 0.000000 12 H 4.992983 0.000000 13 C 3.736632 3.364402 0.000000 14 H 3.679231 4.013756 1.104744 0.000000 15 C 4.654874 2.305010 1.433043 2.274126 0.000000 16 H 5.317677 2.122642 2.278980 2.756963 1.115134 17 H 2.527224 4.344681 3.913231 3.505073 4.466341 18 H 4.339432 2.517790 3.646496 3.578620 3.341010 19 C 4.335318 4.349323 1.515773 2.278466 2.316396 20 C 5.565212 3.085535 2.375209 3.381910 1.500838 21 O 4.523527 5.509071 2.508023 2.932571 3.521115 22 O 5.373294 4.208089 2.405349 3.371639 2.358988 23 O 6.644207 3.444634 3.578077 4.557796 2.505546 16 17 18 19 20 16 H 0.000000 17 H 4.588033 0.000000 18 H 2.927227 2.504883 0.000000 19 C 3.343642 5.182595 5.102810 0.000000 20 C 2.236450 5.830116 4.745684 2.253508 0.000000 21 O 4.523627 5.754144 6.085339 1.217821 3.375779 22 O 3.326157 6.141667 5.589158 1.397090 1.390997 23 O 2.886023 6.846194 5.475641 3.382687 1.217985 21 22 23 21 O 0.000000 22 O 2.218009 0.000000 23 O 4.409150 2.222532 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 2.151710 -0.828363 -1.054471 2 6 0 1.258601 -1.375918 -0.108126 3 6 0 2.216955 1.223897 0.212029 4 6 0 2.677342 0.446349 -0.862022 5 6 0 1.394645 -0.953943 1.326504 6 1 0 0.418886 -1.133088 1.850876 7 1 0 2.161430 -1.613196 1.814363 8 6 0 1.764874 0.536250 1.495556 9 1 0 0.898519 1.104999 1.927786 10 1 0 2.614302 0.559952 2.228045 11 1 0 2.598298 2.250958 0.382004 12 1 0 0.798546 -2.361097 -0.265857 13 6 0 -0.481059 0.659363 -1.013277 14 1 0 -0.091524 1.196947 -1.896298 15 6 0 -0.721155 -0.749046 -0.902152 16 1 0 -0.531489 -1.516734 -1.688413 17 1 0 3.384454 0.871699 -1.584329 18 1 0 2.379616 -1.390493 -1.968035 19 6 0 -1.587965 1.273980 -0.179867 20 6 0 -1.935503 -0.948356 -0.042996 21 8 0 -1.909552 2.426071 0.048952 22 8 0 -2.404376 0.289951 0.383180 23 8 0 -2.568785 -1.925425 0.314466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2287037 0.6452102 0.5361379 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.1844129023 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.188151228082E-01 A.U. after 13 cycles Convg = 0.8244D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003102070 0.066656710 0.039221361 2 6 -0.046002595 -0.041221156 -0.026778078 3 6 -0.061354140 0.014530207 -0.013485205 4 6 0.034644544 -0.047531897 0.053843645 5 6 0.028085736 -0.006734348 -0.009465819 6 1 -0.001456537 0.000456614 0.001320699 7 1 0.001034820 -0.001512236 -0.001795513 8 6 0.010592479 0.009969086 -0.027374308 9 1 -0.002610623 0.000025787 -0.000973736 10 1 0.003229386 -0.005304685 -0.000717303 11 1 0.008520836 0.009272529 -0.004283734 12 1 -0.003570349 0.000832025 -0.000684096 13 6 0.011213993 0.089137529 0.009890145 14 1 -0.016333655 -0.004909945 0.014578995 15 6 0.058002650 -0.044295742 -0.027878609 16 1 -0.003020627 -0.011717241 0.011571533 17 1 0.004541143 0.000092531 -0.002886366 18 1 0.003302619 0.000896803 -0.002722949 19 6 -0.012400519 -0.024383678 -0.015419121 20 6 -0.019997999 -0.005817322 -0.002484193 21 8 0.003386999 -0.003645477 0.001973298 22 8 0.004524001 0.001289566 0.004965394 23 8 -0.001230090 0.003914339 -0.000416039 ------------------------------------------------------------------- Cartesian Forces: Max 0.089137529 RMS 0.024015568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059095219 RMS 0.009649821 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 --- -0.00652 -0.00008 0.00032 0.00076 0.00549 Eigenvalues --- 0.00666 0.00778 0.00857 0.00966 0.01150 Eigenvalues --- 0.01361 0.01624 0.01749 0.01842 0.01994 Eigenvalues --- 0.02164 0.02301 0.02674 0.03047 0.03271 Eigenvalues --- 0.03300 0.03492 0.03577 0.03720 0.03733 Eigenvalues --- 0.03895 0.04500 0.06945 0.07497 0.07703 Eigenvalues --- 0.08033 0.09534 0.11119 0.11353 0.11711 Eigenvalues --- 0.12630 0.14360 0.15594 0.16509 0.21584 Eigenvalues --- 0.27473 0.28276 0.29423 0.30402 0.31776 Eigenvalues --- 0.31859 0.32112 0.33755 0.34289 0.34969 Eigenvalues --- 0.35359 0.36515 0.36671 0.37489 0.38819 Eigenvalues --- 0.39583 0.42534 0.47399 0.49764 0.60384 Eigenvalues --- 0.63438 1.19728 1.205581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D37 D6 1 0.66736 0.26942 -0.17073 0.13874 0.13836 D39 D38 D3 D68 D72 1 0.13833 0.13580 0.13555 -0.12516 0.12175 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03430 -0.03430 0.02366 -0.00652 2 R2 -0.02174 0.02174 0.00416 -0.00008 3 R3 -0.00138 0.00138 0.00072 0.00032 4 R4 0.01128 -0.01128 -0.00254 0.00076 5 R5 0.00305 -0.00305 0.00127 0.00549 6 R6 -0.26942 0.26942 -0.00229 0.00666 7 R7 0.03377 -0.03377 -0.00210 0.00778 8 R8 0.00993 -0.00993 -0.00062 0.00857 9 R9 0.00373 -0.00373 -0.00556 0.00966 10 R10 -0.66736 0.66736 0.00326 0.01150 11 R11 -0.00138 0.00138 0.00182 0.01361 12 R12 -0.00057 0.00057 0.00414 0.01624 13 R13 -0.00144 0.00144 0.01073 0.01749 14 R14 -0.00078 0.00078 -0.00945 0.01842 15 R15 -0.00111 0.00111 -0.00180 0.01994 16 R16 -0.00091 0.00091 -0.00260 0.02164 17 R17 0.17073 -0.17073 0.00432 0.02301 18 R18 0.00637 -0.00637 0.00253 0.02674 19 R19 0.04407 -0.04407 -0.00100 0.03047 20 R20 0.00196 -0.00196 0.00005 0.03271 21 R21 0.00570 -0.00570 0.00082 0.03300 22 R22 0.00307 -0.00307 0.00184 0.03492 23 R23 0.00070 -0.00070 -0.00101 0.03577 24 R24 -0.00184 0.00184 0.00010 0.03720 25 R25 -0.00127 0.00127 -0.00048 0.03733 26 R26 0.00070 -0.00070 -0.00109 0.03895 27 A1 -0.01112 0.01112 0.00126 0.04500 28 A2 -0.00490 0.00490 0.00319 0.06945 29 A3 0.01614 -0.01614 0.00035 0.07497 30 A4 -0.02869 0.02869 -0.00036 0.07703 31 A5 -0.01557 0.01557 0.00248 0.08033 32 A6 0.01251 -0.01251 0.00145 0.09534 33 A7 -0.00153 0.00153 0.00476 0.11119 34 A8 -0.01567 0.01567 0.00179 0.11353 35 A9 0.11182 -0.11182 -0.00702 0.11711 36 A10 -0.02867 0.02867 -0.00131 0.12630 37 A11 -0.01461 0.01461 -0.00038 0.14360 38 A12 0.08761 -0.08761 -0.00507 0.15594 39 A13 -0.00884 0.00884 0.01056 0.16509 40 A14 0.06529 -0.06529 -0.01689 0.21584 41 A15 -0.05645 0.05645 -0.00414 0.27473 42 A16 -0.01204 0.01204 -0.00215 0.28276 43 A17 0.01646 -0.01646 -0.00260 0.29423 44 A18 -0.00429 0.00429 -0.00076 0.30402 45 A19 -0.00154 0.00154 -0.00031 0.31776 46 A20 0.00324 -0.00324 -0.00317 0.31859 47 A21 -0.00725 0.00725 0.00776 0.32112 48 A22 0.00203 -0.00203 0.00446 0.33755 49 A23 0.00340 -0.00340 -0.00092 0.34289 50 A24 0.00052 -0.00052 -0.00161 0.34969 51 A25 -0.00737 0.00737 -0.00749 0.35359 52 A26 0.00343 -0.00343 0.00349 0.36515 53 A27 -0.00219 0.00219 0.01721 0.36671 54 A28 -0.00024 0.00024 0.00291 0.37489 55 A29 0.00514 -0.00514 0.01404 0.38819 56 A30 0.00155 -0.00155 -0.00286 0.39583 57 A31 -0.11935 0.11935 0.00386 0.42534 58 A32 0.08657 -0.08657 -0.01790 0.47399 59 A33 0.02327 -0.02327 -0.03757 0.49764 60 A34 -0.00249 0.00249 -0.00993 0.60384 61 A35 -0.04391 0.04391 -0.01877 0.63438 62 A36 -0.02288 0.02288 -0.00038 1.19728 63 A37 -0.00509 0.00509 0.00273 1.20558 64 A38 0.03310 -0.03310 0.000001000.00000 65 A39 0.08700 -0.08700 0.000001000.00000 66 A40 -0.01624 0.01624 0.000001000.00000 67 A41 -0.03491 0.03491 0.000001000.00000 68 A42 -0.00972 0.00972 0.000001000.00000 69 A43 -0.02213 0.02213 0.000001000.00000 70 A44 -0.08704 0.08704 0.000001000.00000 71 A45 -0.00215 0.00215 0.000001000.00000 72 A46 0.00428 -0.00428 0.000001000.00000 73 A47 -0.00219 0.00219 0.000001000.00000 74 A48 0.00579 -0.00579 0.000001000.00000 75 A49 -0.00300 0.00300 0.000001000.00000 76 A50 -0.00281 0.00281 0.000001000.00000 77 A51 0.00483 -0.00483 0.000001000.00000 78 D1 -0.10839 0.10839 0.000001000.00000 79 D2 0.00113 -0.00113 0.000001000.00000 80 D3 -0.13555 0.13555 0.000001000.00000 81 D4 -0.11120 0.11120 0.000001000.00000 82 D5 -0.00168 0.00168 0.000001000.00000 83 D6 -0.13836 0.13836 0.000001000.00000 84 D7 0.01578 -0.01578 0.000001000.00000 85 D8 0.01431 -0.01431 0.000001000.00000 86 D9 0.01784 -0.01784 0.000001000.00000 87 D10 0.01638 -0.01638 0.000001000.00000 88 D11 0.06992 -0.06992 0.000001000.00000 89 D12 0.07325 -0.07325 0.000001000.00000 90 D13 0.07139 -0.07139 0.000001000.00000 91 D14 -0.03657 0.03657 0.000001000.00000 92 D15 -0.03323 0.03323 0.000001000.00000 93 D16 -0.03510 0.03510 0.000001000.00000 94 D17 0.08540 -0.08540 0.000001000.00000 95 D18 0.08874 -0.08874 0.000001000.00000 96 D19 0.08687 -0.08687 0.000001000.00000 97 D20 -0.07901 0.07901 0.000001000.00000 98 D21 0.03418 -0.03418 0.000001000.00000 99 D22 -0.01589 0.01589 0.000001000.00000 100 D23 -0.04030 0.04030 0.000001000.00000 101 D24 -0.01948 0.01948 0.000001000.00000 102 D25 -0.05101 0.05101 0.000001000.00000 103 D26 -0.07542 0.07542 0.000001000.00000 104 D27 -0.05460 0.05460 0.000001000.00000 105 D28 -0.01613 0.01613 0.000001000.00000 106 D29 -0.04054 0.04054 0.000001000.00000 107 D30 -0.01972 0.01972 0.000001000.00000 108 D31 0.11297 -0.11297 0.000001000.00000 109 D32 0.11545 -0.11545 0.000001000.00000 110 D33 -0.00338 0.00338 0.000001000.00000 111 D34 -0.00090 0.00090 0.000001000.00000 112 D35 -0.01800 0.01800 0.000001000.00000 113 D36 -0.01552 0.01552 0.000001000.00000 114 D37 -0.13874 0.13874 0.000001000.00000 115 D38 -0.13580 0.13580 0.000001000.00000 116 D39 -0.13833 0.13833 0.000001000.00000 117 D40 -0.03030 0.03030 0.000001000.00000 118 D41 -0.02736 0.02736 0.000001000.00000 119 D42 -0.02989 0.02989 0.000001000.00000 120 D43 0.00205 -0.00205 0.000001000.00000 121 D44 0.00500 -0.00500 0.000001000.00000 122 D45 0.00246 -0.00246 0.000001000.00000 123 D46 -0.03610 0.03610 0.000001000.00000 124 D47 -0.05028 0.05028 0.000001000.00000 125 D48 -0.04495 0.04495 0.000001000.00000 126 D49 0.00921 -0.00921 0.000001000.00000 127 D50 -0.00497 0.00497 0.000001000.00000 128 D51 0.00036 -0.00036 0.000001000.00000 129 D52 -0.00875 0.00875 0.000001000.00000 130 D53 -0.02293 0.02293 0.000001000.00000 131 D54 -0.01760 0.01760 0.000001000.00000 132 D55 0.04648 -0.04648 0.000001000.00000 133 D56 0.04538 -0.04538 0.000001000.00000 134 D57 0.04999 -0.04999 0.000001000.00000 135 D58 0.05067 -0.05067 0.000001000.00000 136 D59 0.04958 -0.04958 0.000001000.00000 137 D60 0.05418 -0.05418 0.000001000.00000 138 D61 0.04589 -0.04589 0.000001000.00000 139 D62 0.04480 -0.04480 0.000001000.00000 140 D63 0.04940 -0.04940 0.000001000.00000 141 D64 0.03978 -0.03978 0.000001000.00000 142 D65 0.01095 -0.01095 0.000001000.00000 143 D66 -0.11693 0.11693 0.000001000.00000 144 D67 0.00520 -0.00520 0.000001000.00000 145 D68 0.12516 -0.12516 0.000001000.00000 146 D69 -0.00272 0.00272 0.000001000.00000 147 D70 0.11941 -0.11941 0.000001000.00000 148 D71 0.00613 -0.00613 0.000001000.00000 149 D72 -0.12175 0.12175 0.000001000.00000 150 D73 0.00038 -0.00038 0.000001000.00000 151 D74 -0.02347 0.02347 0.000001000.00000 152 D75 -0.02555 0.02555 0.000001000.00000 153 D76 -0.11887 0.11887 0.000001000.00000 154 D77 -0.12095 0.12095 0.000001000.00000 155 D78 -0.00035 0.00035 0.000001000.00000 156 D79 -0.00242 0.00242 0.000001000.00000 157 D80 0.11444 -0.11444 0.000001000.00000 158 D81 -0.01376 0.01376 0.000001000.00000 159 D82 0.02768 -0.02768 0.000001000.00000 160 D83 0.02661 -0.02661 0.000001000.00000 161 D84 0.00170 -0.00170 0.000001000.00000 162 D85 0.00062 -0.00062 0.000001000.00000 163 D86 0.11586 -0.11586 0.000001000.00000 164 D87 0.11478 -0.11478 0.000001000.00000 165 D88 0.00345 -0.00345 0.000001000.00000 166 D89 0.00173 -0.00173 0.000001000.00000 167 D90 -0.00299 0.00299 0.000001000.00000 168 D91 -0.00209 0.00209 0.000001000.00000 RFO step: Lambda0=2.062498477D-02 Lambda=-1.89780227D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.03960007 RMS(Int)= 0.00380692 Iteration 2 RMS(Cart)= 0.00616128 RMS(Int)= 0.00021498 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00021493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66781 -0.05910 0.00000 -0.01550 -0.01536 2.65245 R2 2.63087 0.02754 0.00000 0.01086 0.01138 2.64225 R3 2.07227 0.00208 0.00000 0.00047 0.00047 2.07274 R4 2.83757 -0.01625 0.00000 -0.00173 -0.00161 2.83596 R5 2.07621 -0.00219 0.00000 0.00113 0.00130 2.07752 R6 4.20135 0.01252 0.00000 -0.00983 -0.00967 4.19168 R7 2.65244 -0.05793 0.00000 -0.01113 -0.01077 2.64166 R8 2.88124 -0.03177 0.00000 -0.01111 -0.01136 2.86989 R9 2.09510 -0.00760 0.00000 -0.00103 -0.00103 2.09406 R10 5.70038 0.00525 0.00000 -0.25297 -0.25339 5.44699 R11 2.07238 0.00181 0.00000 0.00059 0.00059 2.07297 R12 2.12051 0.00052 0.00000 0.00023 0.00023 2.12073 R13 2.12170 -0.00138 0.00000 0.00026 0.00026 2.12197 R14 2.91920 -0.01456 0.00000 -0.00701 -0.00721 2.91199 R15 2.12194 -0.00264 0.00000 -0.00048 -0.00048 2.12146 R16 2.12006 0.00000 0.00000 0.00103 0.00103 2.12109 R17 4.01121 0.00724 0.00000 0.11201 0.11223 4.12344 R18 2.08766 -0.01331 0.00000 -0.00234 -0.00234 2.08532 R19 2.70806 -0.05461 0.00000 -0.02082 -0.02124 2.68682 R20 2.86440 -0.01580 0.00000 -0.00352 -0.00357 2.86083 R21 2.10730 -0.01105 0.00000 -0.00575 -0.00608 2.10121 R22 2.83617 -0.00716 0.00000 0.00027 0.00022 2.83639 R23 2.30135 0.00534 0.00000 -0.00026 -0.00026 2.30109 R24 2.64012 0.00228 0.00000 0.00270 0.00284 2.64296 R25 2.62860 0.00502 0.00000 0.00545 0.00559 2.63419 R26 2.30166 0.00363 0.00000 -0.00013 -0.00013 2.30153 A1 2.09591 -0.00467 0.00000 -0.00637 -0.00640 2.08951 A2 2.08416 0.00271 0.00000 0.00697 0.00696 2.09112 A3 2.10139 0.00184 0.00000 -0.00113 -0.00113 2.10026 A4 2.06478 0.00440 0.00000 0.00118 0.00053 2.06531 A5 2.11350 -0.00380 0.00000 -0.00160 -0.00149 2.11201 A6 1.78705 -0.00264 0.00000 -0.01101 -0.01107 1.77597 A7 2.01207 0.00217 0.00000 0.00209 0.00258 2.01465 A8 1.92055 -0.00594 0.00000 -0.03370 -0.03393 1.88662 A9 1.39863 0.00169 0.00000 0.04480 0.04490 1.44353 A10 2.08471 0.00548 0.00000 -0.00095 -0.00156 2.08314 A11 2.11493 -0.00377 0.00000 -0.00386 -0.00336 2.11157 A12 1.44937 -0.00005 0.00000 0.03327 0.03328 1.48265 A13 1.97222 0.00248 0.00000 0.00272 0.00278 1.97500 A14 1.56314 -0.00274 0.00000 0.01784 0.01788 1.58102 A15 2.14515 -0.00395 0.00000 -0.04742 -0.04743 2.09772 A16 2.08191 0.00137 0.00000 -0.00226 -0.00204 2.07987 A17 2.10311 -0.00095 0.00000 -0.00186 -0.00197 2.10113 A18 2.09512 -0.00053 0.00000 0.00400 0.00389 2.09902 A19 1.89951 0.00184 0.00000 0.00231 0.00214 1.90164 A20 1.88811 -0.00102 0.00000 -0.00306 -0.00316 1.88495 A21 1.97944 -0.00083 0.00000 0.00041 0.00083 1.98027 A22 1.87242 -0.00007 0.00000 -0.00028 -0.00020 1.87222 A23 1.88733 0.00091 0.00000 0.00447 0.00441 1.89174 A24 1.93392 -0.00073 0.00000 -0.00378 -0.00397 1.92995 A25 1.99765 -0.00053 0.00000 -0.00174 -0.00174 1.99591 A26 1.90115 0.00078 0.00000 0.00327 0.00331 1.90445 A27 1.89190 -0.00339 0.00000 -0.00489 -0.00492 1.88697 A28 1.92391 0.00027 0.00000 0.00043 0.00040 1.92432 A29 1.84761 0.00368 0.00000 0.00675 0.00677 1.85439 A30 1.89879 -0.00088 0.00000 -0.00416 -0.00416 1.89463 A31 1.57269 -0.00232 0.00000 -0.04650 -0.04616 1.52653 A32 1.48894 -0.00178 0.00000 0.00427 0.00413 1.49307 A33 1.87789 -0.00085 0.00000 0.01672 0.01651 1.89440 A34 1.93257 -0.01279 0.00000 -0.02731 -0.02704 1.90553 A35 2.21343 -0.00343 0.00000 -0.00631 -0.00644 2.20699 A36 2.09399 -0.00516 0.00000 -0.00471 -0.00470 2.08929 A37 1.80650 0.01615 0.00000 0.01220 0.01238 1.81888 A38 1.72705 0.00410 0.00000 0.01240 0.01263 1.73967 A39 1.47691 -0.00295 0.00000 0.01294 0.01293 1.48984 A40 2.06986 -0.00861 0.00000 -0.02447 -0.02464 2.04522 A41 2.20610 0.00044 0.00000 -0.00236 -0.00264 2.20346 A42 1.88648 0.00199 0.00000 -0.00205 -0.00196 1.88453 A43 2.03736 0.00150 0.00000 0.00237 0.00250 2.03986 A44 1.47855 0.00609 0.00000 -0.00818 -0.00846 1.47009 A45 2.31821 0.00303 0.00000 0.00532 0.00541 2.32361 A46 1.94199 -0.00639 0.00000 -0.00842 -0.00860 1.93338 A47 2.02227 0.00337 0.00000 0.00315 0.00324 2.02551 A48 1.90699 -0.00113 0.00000 -0.00139 -0.00158 1.90542 A49 2.33954 -0.00156 0.00000 0.00167 0.00176 2.34129 A50 2.03640 0.00269 0.00000 -0.00021 -0.00012 2.03628 A51 1.88239 -0.01059 0.00000 0.00004 0.00003 1.88242 D1 -0.51960 0.00457 0.00000 -0.01824 -0.01813 -0.53774 D2 3.09268 -0.00269 0.00000 -0.02279 -0.02270 3.06997 D3 1.59427 -0.00246 0.00000 -0.06894 -0.06893 1.52535 D4 2.68478 0.00685 0.00000 -0.00846 -0.00837 2.67641 D5 0.01387 -0.00041 0.00000 -0.01302 -0.01294 0.00093 D6 -1.48453 -0.00018 0.00000 -0.05916 -0.05916 -1.54369 D7 -0.10136 0.00109 0.00000 0.01261 0.01267 -0.08869 D8 3.12392 0.00273 0.00000 0.01414 0.01413 3.13805 D9 2.97681 -0.00119 0.00000 0.00303 0.00315 2.97996 D10 -0.08109 0.00045 0.00000 0.00456 0.00461 -0.07648 D11 2.75629 -0.00293 0.00000 0.00590 0.00602 2.76232 D12 -1.49784 -0.00258 0.00000 0.00516 0.00521 -1.49263 D13 0.65486 -0.00483 0.00000 -0.00166 -0.00164 0.65322 D14 -0.82921 0.00228 0.00000 0.00923 0.00930 -0.81992 D15 1.19984 0.00262 0.00000 0.00848 0.00848 1.20832 D16 -2.93065 0.00037 0.00000 0.00166 0.00164 -2.92901 D17 0.71219 0.00226 0.00000 0.04638 0.04621 0.75840 D18 2.74125 0.00261 0.00000 0.04564 0.04539 2.78664 D19 -1.38924 0.00036 0.00000 0.03881 0.03855 -1.35069 D20 -1.32531 -0.00158 0.00000 -0.02061 -0.02023 -1.34553 D21 2.27365 -0.00926 0.00000 -0.02484 -0.02419 2.24946 D22 -0.93547 -0.00271 0.00000 -0.00651 -0.00626 -0.94174 D23 1.26460 -0.00264 0.00000 -0.00729 -0.00700 1.25760 D24 -2.96614 -0.00412 0.00000 -0.00161 -0.00143 -2.96756 D25 1.27490 -0.00231 0.00000 -0.03027 -0.02957 1.24533 D26 -2.80821 -0.00224 0.00000 -0.03105 -0.03031 -2.83852 D27 -0.75576 -0.00372 0.00000 -0.02537 -0.02473 -0.78050 D28 -3.02814 0.00073 0.00000 -0.01256 -0.01247 -3.04061 D29 -0.82807 0.00080 0.00000 -0.01334 -0.01321 -0.84128 D30 1.22438 -0.00068 0.00000 -0.00766 -0.00763 1.21675 D31 0.54630 -0.00496 0.00000 0.01545 0.01540 0.56170 D32 -2.67859 -0.00662 0.00000 0.01365 0.01365 -2.66494 D33 -3.11897 0.00494 0.00000 0.01169 0.01156 -3.10740 D34 -0.06067 0.00329 0.00000 0.00989 0.00981 -0.05086 D35 -0.94668 -0.00084 0.00000 -0.02456 -0.02448 -0.97116 D36 2.11162 -0.00250 0.00000 -0.02636 -0.02623 2.08539 D37 -0.35581 0.00387 0.00000 -0.03490 -0.03489 -0.39070 D38 -2.51809 0.00330 0.00000 -0.03676 -0.03674 -2.55483 D39 1.70165 0.00584 0.00000 -0.03085 -0.03082 1.67083 D40 -3.01400 -0.00338 0.00000 -0.02966 -0.02970 -3.04370 D41 1.10690 -0.00396 0.00000 -0.03152 -0.03155 1.07535 D42 -0.95654 -0.00141 0.00000 -0.02561 -0.02564 -0.98218 D43 1.07107 0.00176 0.00000 0.01369 0.01363 1.08470 D44 -1.09121 0.00118 0.00000 0.01183 0.01178 -1.07943 D45 3.12853 0.00372 0.00000 0.01775 0.01770 -3.13696 D46 -1.07848 0.00473 0.00000 -0.01532 -0.01512 -1.09359 D47 1.14185 0.00039 0.00000 -0.01826 -0.01809 1.12377 D48 3.10455 0.01260 0.00000 -0.00846 -0.00842 3.09613 D49 3.11472 -0.00121 0.00000 -0.00916 -0.00945 3.10527 D50 -0.94814 -0.00555 0.00000 -0.01210 -0.01242 -0.96056 D51 1.01456 0.00666 0.00000 -0.00231 -0.00276 1.01180 D52 1.06540 -0.00099 0.00000 -0.00995 -0.01003 1.05538 D53 -2.99745 -0.00533 0.00000 -0.01289 -0.01300 -3.01045 D54 -1.03475 0.00688 0.00000 -0.00309 -0.00333 -1.03809 D55 -0.21993 0.00103 0.00000 0.02743 0.02738 -0.19255 D56 1.93013 0.00188 0.00000 0.03082 0.03079 1.96092 D57 -2.30243 0.00305 0.00000 0.02992 0.02990 -2.27253 D58 -2.32825 -0.00139 0.00000 0.02112 0.02103 -2.30722 D59 -0.17819 -0.00054 0.00000 0.02450 0.02444 -0.15375 D60 1.87244 0.00062 0.00000 0.02361 0.02356 1.89599 D61 1.90742 -0.00143 0.00000 0.02092 0.02091 1.92832 D62 -2.22571 -0.00059 0.00000 0.02430 0.02432 -2.20139 D63 -0.17508 0.00058 0.00000 0.02341 0.02343 -0.15165 D64 -0.86335 0.00013 0.00000 0.00976 0.00953 -0.85382 D65 -0.11112 0.00074 0.00000 0.00583 0.00637 -0.10475 D66 -1.68015 0.00134 0.00000 -0.01914 -0.01868 -1.69883 D67 2.05545 -0.00611 0.00000 -0.01644 -0.01597 2.03948 D68 1.59031 -0.00372 0.00000 0.02214 0.02219 1.61250 D69 0.02127 -0.00311 0.00000 -0.00283 -0.00286 0.01841 D70 -2.52631 -0.01057 0.00000 -0.00013 -0.00015 -2.52646 D71 -2.15768 0.00787 0.00000 0.02372 0.02387 -2.13381 D72 2.55647 0.00847 0.00000 -0.00126 -0.00118 2.55529 D73 0.00888 0.00102 0.00000 0.00145 0.00153 0.01041 D74 1.18558 -0.00429 0.00000 -0.02440 -0.02419 1.16138 D75 -1.99961 -0.00378 0.00000 -0.02301 -0.02275 -2.02236 D76 -0.50284 0.00823 0.00000 -0.01049 -0.01056 -0.51340 D77 2.59515 0.00875 0.00000 -0.00910 -0.00912 2.58603 D78 -3.08975 -0.00237 0.00000 -0.01065 -0.01077 -3.10052 D79 0.00825 -0.00186 0.00000 -0.00927 -0.00933 -0.00108 D80 2.08271 0.00136 0.00000 0.02219 0.02207 2.10479 D81 -1.69701 0.00947 0.00000 0.01784 0.01767 -1.67934 D82 1.92033 0.00190 0.00000 0.00722 0.00750 1.92783 D83 -1.24709 0.00235 0.00000 0.01065 0.01084 -1.23625 D84 -0.02354 0.00012 0.00000 0.00672 0.00666 -0.01688 D85 3.09223 0.00057 0.00000 0.01015 0.01000 3.10223 D86 -2.63645 -0.00608 0.00000 0.01077 0.01089 -2.62556 D87 0.47932 -0.00562 0.00000 0.01420 0.01423 0.49356 D88 -0.02315 0.00219 0.00000 0.01375 0.01372 -0.00943 D89 3.08291 0.00265 0.00000 0.01500 0.01501 3.09792 D90 0.02833 -0.00152 0.00000 -0.01244 -0.01243 0.01589 D91 -3.09250 -0.00182 0.00000 -0.01524 -0.01515 -3.10765 Item Value Threshold Converged? Maximum Force 0.059095 0.000450 NO RMS Force 0.009650 0.000300 NO Maximum Displacement 0.224310 0.001800 NO RMS Displacement 0.044833 0.001200 NO Predicted change in Energy=-5.671862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.627013 -0.201549 -0.079731 2 6 0 -3.519208 0.659323 1.023638 3 6 0 -2.765156 -2.002213 1.272743 4 6 0 -3.298311 -1.553277 0.060987 5 6 0 -3.747786 0.092512 2.394278 6 1 0 -3.253663 0.757852 3.150979 7 1 0 -4.851449 0.116041 2.599873 8 6 0 -3.194860 -1.335333 2.567736 9 1 0 -2.330806 -1.333106 3.284467 10 1 0 -4.027098 -1.942400 3.013492 11 1 0 -2.464118 -3.060261 1.406403 12 1 0 -3.707528 1.737596 0.921237 13 6 0 -0.766164 0.031772 0.854053 14 1 0 -0.495689 -0.541423 -0.049283 15 6 0 -1.400951 1.303526 0.888960 16 1 0 -1.731723 1.897612 0.009183 17 1 0 -3.381715 -2.236442 -0.793222 18 1 0 -3.902178 0.202357 -1.061679 19 6 0 0.176326 0.054114 2.038561 20 6 0 -0.841625 2.068623 2.052854 21 8 0 0.989870 -0.742444 2.470292 22 8 0 0.090131 1.273446 2.718165 23 8 0 -1.016363 3.190626 2.493196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403618 0.000000 3 C 2.411301 2.777484 0.000000 4 C 1.398219 2.423033 1.397909 0.000000 5 C 2.494349 1.500725 2.571240 2.890484 0.000000 6 H 3.390771 2.146114 3.374073 3.858933 1.122245 7 H 2.963172 2.134137 3.255901 3.412448 1.122896 8 C 2.912268 2.543244 1.518678 2.518331 1.540959 9 H 3.778678 3.239355 2.164117 3.372739 2.198331 10 H 3.571927 3.314579 2.150880 3.065915 2.145299 11 H 3.425369 3.885232 1.108131 2.185640 3.544528 12 H 2.183735 1.099374 3.872698 3.425979 2.208568 13 C 3.018417 2.828750 2.882423 3.090809 3.356494 14 H 3.149862 3.425583 3.005353 2.981728 4.116917 15 C 2.856390 2.218141 3.596701 3.528008 3.039765 16 H 2.829577 2.399496 4.227671 3.790187 3.607156 17 H 2.170260 3.421306 2.168690 1.096970 3.964617 18 H 1.096849 2.168877 3.406240 2.169628 3.461147 19 C 4.360953 3.879861 3.669779 4.309015 3.940389 20 C 4.178515 3.196070 4.569491 4.808430 3.530915 21 O 5.301961 4.938577 4.137797 4.985047 4.811270 22 O 4.880675 4.034340 4.579504 5.150971 4.028537 23 O 4.994226 3.851147 5.613676 5.798926 4.131437 6 7 8 9 10 6 H 0.000000 7 H 1.807916 0.000000 8 C 2.173719 2.202681 0.000000 9 H 2.289452 2.987029 1.122630 0.000000 10 H 2.812200 2.255618 1.122430 1.822656 0.000000 11 H 4.271407 4.148809 2.204100 2.554988 2.505046 12 H 2.477427 2.599196 3.523731 4.112108 4.245236 13 C 3.462761 4.443483 3.271735 3.196547 4.381121 14 H 4.419979 5.140325 3.842475 3.886941 4.879978 15 C 2.974396 4.030296 3.605548 3.681700 4.684690 16 H 3.672361 4.429262 4.374802 4.639389 5.388906 17 H 4.953677 4.382624 3.484674 4.306736 3.872216 18 H 4.298330 3.783587 4.004678 4.869892 4.606800 19 C 3.673901 5.059391 3.684492 3.124480 4.754506 20 C 2.956675 4.493384 4.170100 3.912326 5.211369 21 O 4.552120 5.905489 4.227644 3.469676 5.186996 22 O 3.410882 5.076691 4.197561 3.602187 5.232634 23 O 3.369952 4.916538 5.023515 4.776822 5.973541 11 12 13 14 15 11 H 0.000000 12 H 4.980049 0.000000 13 C 3.570547 3.400878 0.000000 14 H 3.512589 4.056075 1.103506 0.000000 15 C 4.521140 2.347287 1.421806 2.259123 0.000000 16 H 5.202800 2.182030 2.264391 2.734975 1.111915 17 H 2.521708 4.340334 3.833981 3.428656 4.391416 18 H 4.336372 2.515313 3.678819 3.630747 3.357633 19 C 4.131695 4.377996 1.513885 2.272743 2.317416 20 C 5.418103 3.098958 2.364652 3.369123 1.500956 21 O 4.293503 5.533147 2.509043 2.931817 3.521736 22 O 5.198647 4.226890 2.397898 3.360908 2.360131 23 O 6.507742 3.438710 3.567597 4.545711 2.506517 16 17 18 19 20 16 H 0.000000 17 H 4.522912 0.000000 18 H 2.954913 2.508125 0.000000 19 C 3.340286 5.091689 5.125199 0.000000 20 C 2.235645 5.752025 4.748710 2.257139 0.000000 21 O 4.520400 5.656262 6.107340 1.217682 3.380936 22 O 3.323750 6.058289 5.601159 1.398593 1.393956 23 O 2.890319 6.771152 5.467615 3.386282 1.217918 21 22 23 21 O 0.000000 22 O 2.221438 0.000000 23 O 4.415261 2.224975 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 2.175638 -0.858411 -0.998667 2 6 0 1.270997 -1.397039 -0.070416 3 6 0 2.103242 1.240355 0.186371 4 6 0 2.635687 0.452148 -0.838022 5 6 0 1.341618 -0.921640 1.351267 6 1 0 0.355980 -1.117927 1.850689 7 1 0 2.114251 -1.537290 1.885036 8 6 0 1.661648 0.580146 1.480783 9 1 0 0.774728 1.132538 1.891313 10 1 0 2.504267 0.659251 2.218065 11 1 0 2.422432 2.292969 0.320823 12 1 0 0.844134 -2.400202 -0.212106 13 6 0 -0.443801 0.641191 -1.022736 14 1 0 -0.052813 1.174290 -1.906285 15 6 0 -0.677724 -0.757084 -0.914864 16 1 0 -0.484512 -1.518637 -1.701668 17 1 0 3.345340 0.882919 -1.555080 18 1 0 2.463961 -1.442491 -1.881162 19 6 0 -1.546479 1.267434 -0.195832 20 6 0 -1.894828 -0.958515 -0.059907 21 8 0 -1.859774 2.420848 0.037046 22 8 0 -2.371831 0.283080 0.357254 23 8 0 -2.523865 -1.936044 0.303513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2279331 0.6711782 0.5514201 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.5777574666 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.245002981195E-01 A.U. after 14 cycles Convg = 0.5145D-08 -V/T = 0.9995 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 -0.002830457 0.053671519 0.031922886 2 6 -0.042767415 -0.033745875 -0.020182676 3 6 -0.056713415 0.008971848 -0.010581802 4 6 0.032297310 -0.037094369 0.045039784 5 6 0.025414409 -0.004424143 -0.008420665 6 1 -0.001266986 0.000401941 0.001182178 7 1 0.000802418 -0.001151678 -0.001510303 8 6 0.010152526 0.009728911 -0.023425582 9 1 -0.002116739 0.000029866 -0.000707527 10 1 0.002958427 -0.004651706 -0.000486691 11 1 0.008268686 0.008838822 -0.003968248 12 1 -0.002663574 0.000720728 -0.000427812 13 6 0.015058897 0.074257982 0.007331113 14 1 -0.015801065 -0.005491634 0.013090530 15 6 0.051445942 -0.036341258 -0.023729846 16 1 -0.004589048 -0.010015275 0.010168034 17 1 0.004529606 0.000541007 -0.002907985 18 1 0.003217169 0.000750427 -0.002628110 19 6 -0.012683749 -0.020877732 -0.014255285 20 6 -0.018345493 -0.005896716 -0.001405890 21 8 0.003071495 -0.003267103 0.002011774 22 8 0.003372254 0.001497961 0.004333875 23 8 -0.000811198 0.003546477 -0.000441751 ------------------------------------------------------------------- Cartesian Forces: Max 0.074257982 RMS 0.020545784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048852625 RMS 0.008126438 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 --- -0.00845 -0.00001 0.00036 0.00073 0.00548 Eigenvalues --- 0.00660 0.00777 0.00857 0.00973 0.01140 Eigenvalues --- 0.01361 0.01622 0.01758 0.01848 0.01995 Eigenvalues --- 0.02164 0.02318 0.02673 0.03043 0.03271 Eigenvalues --- 0.03299 0.03492 0.03577 0.03719 0.03733 Eigenvalues --- 0.03893 0.04496 0.06943 0.07497 0.07702 Eigenvalues --- 0.08010 0.09532 0.11118 0.11350 0.11707 Eigenvalues --- 0.12611 0.14354 0.15584 0.16517 0.21607 Eigenvalues --- 0.27461 0.28268 0.29416 0.30400 0.31776 Eigenvalues --- 0.31857 0.32096 0.33750 0.34281 0.34965 Eigenvalues --- 0.35360 0.36512 0.36677 0.37480 0.38821 Eigenvalues --- 0.39575 0.42532 0.47390 0.49786 0.60338 Eigenvalues --- 0.63425 1.19728 1.205571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D37 D6 1 0.66245 0.27568 -0.16724 0.13933 0.13869 D39 D38 D3 D68 D72 1 0.13712 0.13514 0.13321 -0.12600 0.12379 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03666 -0.03666 0.02145 -0.00845 2 R2 -0.02191 0.02191 -0.00329 -0.00001 3 R3 -0.00144 0.00144 0.00075 0.00036 4 R4 0.01192 -0.01192 -0.00230 0.00073 5 R5 0.00385 -0.00385 0.00105 0.00548 6 R6 -0.27568 0.27568 -0.00255 0.00660 7 R7 0.03651 -0.03651 -0.00206 0.00777 8 R8 0.00946 -0.00946 -0.00027 0.00857 9 R9 0.00389 -0.00389 -0.00499 0.00973 10 R10 -0.66245 0.66245 0.00318 0.01140 11 R11 -0.00146 0.00146 0.00119 0.01361 12 R12 -0.00060 0.00060 0.00372 0.01622 13 R13 -0.00150 0.00150 0.00886 0.01758 14 R14 -0.00215 0.00215 -0.00975 0.01848 15 R15 -0.00108 0.00108 -0.00211 0.01995 16 R16 -0.00101 0.00101 -0.00218 0.02164 17 R17 0.16724 -0.16724 0.00431 0.02318 18 R18 0.00667 -0.00667 0.00259 0.02673 19 R19 0.04586 -0.04586 -0.00122 0.03043 20 R20 0.00139 -0.00139 0.00037 0.03271 21 R21 0.00502 -0.00502 0.00111 0.03299 22 R22 0.00304 -0.00304 0.00187 0.03492 23 R23 0.00075 -0.00075 -0.00088 0.03577 24 R24 -0.00098 0.00098 0.00003 0.03719 25 R25 -0.00028 0.00028 -0.00033 0.03733 26 R26 0.00073 -0.00073 -0.00109 0.03893 27 A1 -0.01217 0.01217 0.00128 0.04496 28 A2 -0.00472 0.00472 0.00292 0.06943 29 A3 0.01719 -0.01719 0.00024 0.07497 30 A4 -0.03030 0.03030 -0.00030 0.07702 31 A5 -0.01640 0.01640 0.00241 0.08010 32 A6 0.01321 -0.01321 0.00123 0.09532 33 A7 -0.00073 0.00073 0.00399 0.11118 34 A8 -0.01368 0.01368 0.00169 0.11350 35 A9 0.11245 -0.11245 -0.00613 0.11707 36 A10 -0.03058 0.03058 -0.00136 0.12611 37 A11 -0.01517 0.01517 -0.00023 0.14354 38 A12 0.08740 -0.08740 -0.00413 0.15584 39 A13 -0.00791 0.00791 0.00894 0.16517 40 A14 0.06656 -0.06656 -0.01360 0.21607 41 A15 -0.05395 0.05395 -0.00376 0.27461 42 A16 -0.01263 0.01263 -0.00171 0.28268 43 A17 0.01735 -0.01735 -0.00213 0.29416 44 A18 -0.00439 0.00439 -0.00097 0.30400 45 A19 -0.00163 0.00163 -0.00019 0.31776 46 A20 0.00328 -0.00328 -0.00271 0.31857 47 A21 -0.00716 0.00716 0.00621 0.32096 48 A22 0.00213 -0.00213 0.00352 0.33750 49 A23 0.00381 -0.00381 -0.00072 0.34281 50 A24 0.00000 0.00000 -0.00181 0.34965 51 A25 -0.00815 0.00815 -0.00611 0.35360 52 A26 0.00304 -0.00304 -0.00268 0.36512 53 A27 -0.00165 0.00165 0.01465 0.36677 54 A28 -0.00050 0.00050 0.00247 0.37480 55 A29 0.00663 -0.00663 0.01099 0.38821 56 A30 0.00103 -0.00103 -0.00273 0.39575 57 A31 -0.11769 0.11769 0.00306 0.42532 58 A32 0.08840 -0.08840 -0.01402 0.47390 59 A33 0.02050 -0.02050 -0.03152 0.49786 60 A34 0.00077 -0.00077 -0.00855 0.60338 61 A35 -0.04601 0.04601 -0.01575 0.63425 62 A36 -0.02223 0.02223 -0.00041 1.19728 63 A37 -0.00433 0.00433 0.00249 1.20557 64 A38 0.03489 -0.03489 0.000001000.00000 65 A39 0.08819 -0.08819 0.000001000.00000 66 A40 -0.01657 0.01657 0.000001000.00000 67 A41 -0.03718 0.03718 0.000001000.00000 68 A42 -0.01014 0.01014 0.000001000.00000 69 A43 -0.02132 0.02132 0.000001000.00000 70 A44 -0.08913 0.08913 0.000001000.00000 71 A45 -0.00160 0.00160 0.000001000.00000 72 A46 0.00343 -0.00343 0.000001000.00000 73 A47 -0.00186 0.00186 0.000001000.00000 74 A48 0.00552 -0.00552 0.000001000.00000 75 A49 -0.00285 0.00285 0.000001000.00000 76 A50 -0.00268 0.00268 0.000001000.00000 77 A51 0.00558 -0.00558 0.000001000.00000 78 D1 -0.10972 0.10972 0.000001000.00000 79 D2 0.00449 -0.00449 0.000001000.00000 80 D3 -0.13321 0.13321 0.000001000.00000 81 D4 -0.11520 0.11520 0.000001000.00000 82 D5 -0.00100 0.00100 0.000001000.00000 83 D6 -0.13869 0.13869 0.000001000.00000 84 D7 0.01662 -0.01662 0.000001000.00000 85 D8 0.01239 -0.01239 0.000001000.00000 86 D9 0.02120 -0.02120 0.000001000.00000 87 D10 0.01696 -0.01696 0.000001000.00000 88 D11 0.07192 -0.07192 0.000001000.00000 89 D12 0.07536 -0.07536 0.000001000.00000 90 D13 0.07295 -0.07295 0.000001000.00000 91 D14 -0.03961 0.03961 0.000001000.00000 92 D15 -0.03617 0.03617 0.000001000.00000 93 D16 -0.03858 0.03858 0.000001000.00000 94 D17 0.08355 -0.08355 0.000001000.00000 95 D18 0.08699 -0.08699 0.000001000.00000 96 D19 0.08459 -0.08459 0.000001000.00000 97 D20 -0.07813 0.07813 0.000001000.00000 98 D21 0.04027 -0.04027 0.000001000.00000 99 D22 -0.01447 0.01447 0.000001000.00000 100 D23 -0.03798 0.03798 0.000001000.00000 101 D24 -0.01777 0.01777 0.000001000.00000 102 D25 -0.04901 0.04901 0.000001000.00000 103 D26 -0.07252 0.07252 0.000001000.00000 104 D27 -0.05231 0.05231 0.000001000.00000 105 D28 -0.01606 0.01606 0.000001000.00000 106 D29 -0.03957 0.03957 0.000001000.00000 107 D30 -0.01936 0.01936 0.000001000.00000 108 D31 0.11310 -0.11310 0.000001000.00000 109 D32 0.11842 -0.11842 0.000001000.00000 110 D33 -0.00485 0.00485 0.000001000.00000 111 D34 0.00047 -0.00047 0.000001000.00000 112 D35 -0.01646 0.01646 0.000001000.00000 113 D36 -0.01115 0.01115 0.000001000.00000 114 D37 -0.13933 0.13933 0.000001000.00000 115 D38 -0.13514 0.13514 0.000001000.00000 116 D39 -0.13712 0.13712 0.000001000.00000 117 D40 -0.02866 0.02866 0.000001000.00000 118 D41 -0.02447 0.02447 0.000001000.00000 119 D42 -0.02646 0.02646 0.000001000.00000 120 D43 -0.00010 0.00010 0.000001000.00000 121 D44 0.00409 -0.00409 0.000001000.00000 122 D45 0.00210 -0.00210 0.000001000.00000 123 D46 -0.03385 0.03385 0.000001000.00000 124 D47 -0.04777 0.04777 0.000001000.00000 125 D48 -0.04179 0.04179 0.000001000.00000 126 D49 0.00657 -0.00657 0.000001000.00000 127 D50 -0.00734 0.00734 0.000001000.00000 128 D51 -0.00137 0.00137 0.000001000.00000 129 D52 -0.01101 0.01101 0.000001000.00000 130 D53 -0.02492 0.02492 0.000001000.00000 131 D54 -0.01895 0.01895 0.000001000.00000 132 D55 0.04619 -0.04619 0.000001000.00000 133 D56 0.04379 -0.04379 0.000001000.00000 134 D57 0.04851 -0.04851 0.000001000.00000 135 D58 0.05023 -0.05023 0.000001000.00000 136 D59 0.04782 -0.04782 0.000001000.00000 137 D60 0.05255 -0.05255 0.000001000.00000 138 D61 0.04539 -0.04539 0.000001000.00000 139 D62 0.04298 -0.04298 0.000001000.00000 140 D63 0.04771 -0.04771 0.000001000.00000 141 D64 0.04036 -0.04036 0.000001000.00000 142 D65 0.01347 -0.01347 0.000001000.00000 143 D66 -0.11589 0.11589 0.000001000.00000 144 D67 0.00790 -0.00790 0.000001000.00000 145 D68 0.12600 -0.12600 0.000001000.00000 146 D69 -0.00336 0.00336 0.000001000.00000 147 D70 0.12042 -0.12042 0.000001000.00000 148 D71 0.00556 -0.00556 0.000001000.00000 149 D72 -0.12379 0.12379 0.000001000.00000 150 D73 -0.00001 0.00001 0.000001000.00000 151 D74 -0.02269 0.02269 0.000001000.00000 152 D75 -0.02394 0.02394 0.000001000.00000 153 D76 -0.12208 0.12208 0.000001000.00000 154 D77 -0.12333 0.12333 0.000001000.00000 155 D78 -0.00097 0.00097 0.000001000.00000 156 D79 -0.00222 0.00222 0.000001000.00000 157 D80 0.11462 -0.11462 0.000001000.00000 158 D81 -0.01614 0.01614 0.000001000.00000 159 D82 0.02984 -0.02984 0.000001000.00000 160 D83 0.02881 -0.02881 0.000001000.00000 161 D84 0.00217 -0.00217 0.000001000.00000 162 D85 0.00114 -0.00114 0.000001000.00000 163 D86 0.11936 -0.11936 0.000001000.00000 164 D87 0.11833 -0.11833 0.000001000.00000 165 D88 0.00359 -0.00359 0.000001000.00000 166 D89 0.00255 -0.00255 0.000001000.00000 167 D90 -0.00338 0.00338 0.000001000.00000 168 D91 -0.00253 0.00253 0.000001000.00000 RFO step: Lambda0=1.764270863D-02 Lambda=-1.57215579D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.03962556 RMS(Int)= 0.00408792 Iteration 2 RMS(Cart)= 0.00664429 RMS(Int)= 0.00020295 Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00020287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65245 -0.04784 0.00000 -0.01109 -0.01095 2.64150 R2 2.64225 0.02231 0.00000 0.00850 0.00897 2.65122 R3 2.07274 0.00182 0.00000 0.00038 0.00038 2.07312 R4 2.83596 -0.01436 0.00000 -0.00129 -0.00115 2.83480 R5 2.07752 -0.00222 0.00000 0.00084 0.00100 2.07851 R6 4.19168 0.01089 0.00000 -0.01144 -0.01127 4.18041 R7 2.64166 -0.04885 0.00000 -0.00778 -0.00746 2.63421 R8 2.86989 -0.02666 0.00000 -0.00969 -0.00995 2.85994 R9 2.09406 -0.00667 0.00000 -0.00101 -0.00101 2.09305 R10 5.44699 0.00328 0.00000 -0.25707 -0.25745 5.18954 R11 2.07297 0.00158 0.00000 0.00052 0.00052 2.07349 R12 2.12073 0.00048 0.00000 0.00024 0.00024 2.12097 R13 2.12197 -0.00109 0.00000 0.00027 0.00027 2.12224 R14 2.91199 -0.01198 0.00000 -0.00628 -0.00646 2.90553 R15 2.12146 -0.00208 0.00000 -0.00025 -0.00025 2.12121 R16 2.12109 0.00013 0.00000 0.00088 0.00088 2.12197 R17 4.12344 0.00639 0.00000 0.10613 0.10629 4.22973 R18 2.08532 -0.01174 0.00000 -0.00219 -0.00219 2.08314 R19 2.68682 -0.04463 0.00000 -0.01551 -0.01590 2.67092 R20 2.86083 -0.01474 0.00000 -0.00398 -0.00402 2.85681 R21 2.10121 -0.00938 0.00000 -0.00538 -0.00569 2.09553 R22 2.83639 -0.00661 0.00000 -0.00027 -0.00032 2.83608 R23 2.30109 0.00490 0.00000 -0.00008 -0.00008 2.30101 R24 2.64296 0.00258 0.00000 0.00272 0.00285 2.64581 R25 2.63419 0.00399 0.00000 0.00513 0.00526 2.63945 R26 2.30153 0.00322 0.00000 -0.00002 -0.00002 2.30151 A1 2.08951 -0.00402 0.00000 -0.00563 -0.00563 2.08388 A2 2.09112 0.00251 0.00000 0.00576 0.00573 2.09685 A3 2.10026 0.00137 0.00000 -0.00072 -0.00073 2.09953 A4 2.06531 0.00412 0.00000 0.00103 0.00037 2.06568 A5 2.11201 -0.00318 0.00000 -0.00113 -0.00098 2.11103 A6 1.77597 -0.00278 0.00000 -0.01338 -0.01348 1.76249 A7 2.01465 0.00180 0.00000 0.00272 0.00317 2.01782 A8 1.88662 -0.00573 0.00000 -0.03411 -0.03431 1.85231 A9 1.44353 0.00186 0.00000 0.04482 0.04491 1.48845 A10 2.08314 0.00502 0.00000 -0.00088 -0.00144 2.08170 A11 2.11157 -0.00309 0.00000 -0.00295 -0.00251 2.10906 A12 1.48265 -0.00007 0.00000 0.03148 0.03148 1.51413 A13 1.97500 0.00222 0.00000 0.00337 0.00344 1.97844 A14 1.58102 -0.00261 0.00000 0.01743 0.01745 1.59847 A15 2.09772 -0.00428 0.00000 -0.04823 -0.04823 2.04950 A16 2.07987 0.00128 0.00000 -0.00201 -0.00178 2.07809 A17 2.10113 -0.00104 0.00000 -0.00134 -0.00145 2.09968 A18 2.09902 -0.00035 0.00000 0.00326 0.00315 2.10217 A19 1.90164 0.00167 0.00000 0.00171 0.00153 1.90317 A20 1.88495 -0.00091 0.00000 -0.00251 -0.00261 1.88234 A21 1.98027 -0.00087 0.00000 0.00065 0.00109 1.98135 A22 1.87222 -0.00012 0.00000 -0.00024 -0.00017 1.87205 A23 1.89174 0.00096 0.00000 0.00405 0.00397 1.89571 A24 1.92995 -0.00065 0.00000 -0.00365 -0.00384 1.92611 A25 1.99591 -0.00012 0.00000 -0.00151 -0.00151 1.99440 A26 1.90445 0.00053 0.00000 0.00245 0.00249 1.90694 A27 1.88697 -0.00296 0.00000 -0.00395 -0.00398 1.88299 A28 1.92432 0.00028 0.00000 0.00013 0.00010 1.92442 A29 1.85439 0.00296 0.00000 0.00669 0.00672 1.86110 A30 1.89463 -0.00077 0.00000 -0.00408 -0.00409 1.89055 A31 1.52653 -0.00220 0.00000 -0.04502 -0.04470 1.48183 A32 1.49307 -0.00208 0.00000 0.00204 0.00191 1.49498 A33 1.89440 -0.00085 0.00000 0.01609 0.01588 1.91028 A34 1.90553 -0.01130 0.00000 -0.02631 -0.02603 1.87950 A35 2.20699 -0.00242 0.00000 -0.00495 -0.00505 2.20195 A36 2.08929 -0.00412 0.00000 -0.00308 -0.00309 2.08620 A37 1.81888 0.01367 0.00000 0.01072 0.01086 1.82973 A38 1.73967 0.00355 0.00000 0.01234 0.01253 1.75220 A39 1.48984 -0.00280 0.00000 0.01135 0.01136 1.50119 A40 2.04522 -0.00786 0.00000 -0.02547 -0.02563 2.01959 A41 2.20346 0.00056 0.00000 -0.00155 -0.00182 2.20163 A42 1.88453 0.00166 0.00000 -0.00224 -0.00213 1.88240 A43 2.03986 0.00160 0.00000 0.00342 0.00353 2.04339 A44 1.47009 0.00536 0.00000 -0.00726 -0.00755 1.46254 A45 2.32361 0.00278 0.00000 0.00494 0.00502 2.32863 A46 1.93338 -0.00539 0.00000 -0.00739 -0.00755 1.92584 A47 2.02551 0.00264 0.00000 0.00253 0.00261 2.02812 A48 1.90542 -0.00125 0.00000 -0.00126 -0.00144 1.90398 A49 2.34129 -0.00113 0.00000 0.00171 0.00179 2.34309 A50 2.03628 0.00239 0.00000 -0.00039 -0.00031 2.03598 A51 1.88242 -0.00868 0.00000 0.00035 0.00034 1.88276 D1 -0.53774 0.00460 0.00000 -0.01565 -0.01556 -0.55330 D2 3.06997 -0.00250 0.00000 -0.02267 -0.02257 3.04740 D3 1.52535 -0.00242 0.00000 -0.06749 -0.06743 1.45791 D4 2.67641 0.00676 0.00000 -0.00625 -0.00618 2.67023 D5 0.00093 -0.00033 0.00000 -0.01327 -0.01319 -0.01226 D6 -1.54369 -0.00026 0.00000 -0.05809 -0.05806 -1.60175 D7 -0.08869 0.00110 0.00000 0.01271 0.01277 -0.07593 D8 3.13805 0.00246 0.00000 0.01371 0.01371 -3.13142 D9 2.97996 -0.00103 0.00000 0.00353 0.00365 2.98361 D10 -0.07648 0.00033 0.00000 0.00453 0.00459 -0.07189 D11 2.76232 -0.00314 0.00000 0.00334 0.00345 2.76576 D12 -1.49263 -0.00289 0.00000 0.00260 0.00264 -1.48999 D13 0.65322 -0.00497 0.00000 -0.00346 -0.00344 0.64979 D14 -0.81992 0.00221 0.00000 0.00898 0.00904 -0.81087 D15 1.20832 0.00246 0.00000 0.00824 0.00823 1.21656 D16 -2.92901 0.00038 0.00000 0.00218 0.00216 -2.92685 D17 0.75840 0.00221 0.00000 0.04537 0.04522 0.80361 D18 2.78664 0.00246 0.00000 0.04463 0.04440 2.83104 D19 -1.35069 0.00038 0.00000 0.03857 0.03833 -1.31236 D20 -1.34553 -0.00076 0.00000 -0.01697 -0.01662 -1.36215 D21 2.24946 -0.00830 0.00000 -0.02341 -0.02278 2.22668 D22 -0.94174 -0.00228 0.00000 -0.00527 -0.00509 -0.94682 D23 1.25760 -0.00205 0.00000 -0.00483 -0.00463 1.25297 D24 -2.96756 -0.00314 0.00000 0.00058 0.00070 -2.96686 D25 1.24533 -0.00182 0.00000 -0.02800 -0.02729 1.21805 D26 -2.83852 -0.00159 0.00000 -0.02756 -0.02683 -2.86535 D27 -0.78050 -0.00269 0.00000 -0.02215 -0.02150 -0.80199 D28 -3.04061 0.00059 0.00000 -0.01193 -0.01184 -3.05245 D29 -0.84128 0.00082 0.00000 -0.01149 -0.01138 -0.85266 D30 1.21675 -0.00028 0.00000 -0.00608 -0.00605 1.21070 D31 0.56170 -0.00514 0.00000 0.01194 0.01190 0.57359 D32 -2.66494 -0.00654 0.00000 0.01071 0.01072 -2.65422 D33 -3.10740 0.00448 0.00000 0.01194 0.01181 -3.09559 D34 -0.05086 0.00309 0.00000 0.01070 0.01064 -0.04022 D35 -0.97116 -0.00154 0.00000 -0.02607 -0.02602 -0.99718 D36 2.08539 -0.00294 0.00000 -0.02730 -0.02719 2.05819 D37 -0.39070 0.00396 0.00000 -0.03100 -0.03099 -0.42169 D38 -2.55483 0.00327 0.00000 -0.03199 -0.03197 -2.58680 D39 1.67083 0.00556 0.00000 -0.02624 -0.02621 1.64461 D40 -3.04370 -0.00333 0.00000 -0.02929 -0.02932 -3.07302 D41 1.07535 -0.00402 0.00000 -0.03027 -0.03030 1.04505 D42 -0.98218 -0.00173 0.00000 -0.02452 -0.02455 -1.00673 D43 1.08470 0.00219 0.00000 0.01501 0.01496 1.09966 D44 -1.07943 0.00150 0.00000 0.01403 0.01398 -1.06545 D45 -3.13696 0.00380 0.00000 0.01978 0.01973 -3.11723 D46 -1.09359 0.00394 0.00000 -0.01428 -0.01407 -1.10767 D47 1.12377 0.00047 0.00000 -0.01633 -0.01617 1.10759 D48 3.09613 0.01032 0.00000 -0.00882 -0.00879 3.08734 D49 3.10527 -0.00136 0.00000 -0.01053 -0.01077 3.09450 D50 -0.96056 -0.00482 0.00000 -0.01257 -0.01287 -0.97343 D51 1.01180 0.00502 0.00000 -0.00507 -0.00548 1.00632 D52 1.05538 -0.00094 0.00000 -0.01096 -0.01101 1.04436 D53 -3.01045 -0.00441 0.00000 -0.01300 -0.01311 -3.02356 D54 -1.03809 0.00544 0.00000 -0.00550 -0.00573 -1.04382 D55 -0.19255 0.00099 0.00000 0.02599 0.02593 -0.16662 D56 1.96092 0.00183 0.00000 0.02821 0.02819 1.98911 D57 -2.27253 0.00274 0.00000 0.02723 0.02721 -2.24532 D58 -2.30722 -0.00123 0.00000 0.02053 0.02044 -2.28677 D59 -0.15375 -0.00040 0.00000 0.02275 0.02270 -0.13105 D60 1.89599 0.00051 0.00000 0.02177 0.02172 1.91771 D61 1.92832 -0.00129 0.00000 0.02049 0.02048 1.94880 D62 -2.20139 -0.00046 0.00000 0.02272 0.02274 -2.17865 D63 -0.15165 0.00045 0.00000 0.02173 0.02176 -0.12989 D64 -0.85382 0.00013 0.00000 0.01011 0.00991 -0.84391 D65 -0.10475 0.00082 0.00000 0.00667 0.00718 -0.09757 D66 -1.69883 0.00160 0.00000 -0.01637 -0.01597 -1.71480 D67 2.03948 -0.00560 0.00000 -0.01689 -0.01646 2.02302 D68 1.61250 -0.00369 0.00000 0.01996 0.02003 1.63252 D69 0.01841 -0.00291 0.00000 -0.00309 -0.00312 0.01530 D70 -2.52646 -0.01011 0.00000 -0.00360 -0.00361 -2.53007 D71 -2.13381 0.00733 0.00000 0.02426 0.02442 -2.10940 D72 2.55529 0.00811 0.00000 0.00122 0.00127 2.55656 D73 0.01041 0.00091 0.00000 0.00070 0.00078 0.01120 D74 1.16138 -0.00343 0.00000 -0.02275 -0.02258 1.13880 D75 -2.02236 -0.00269 0.00000 -0.02015 -0.01993 -2.04229 D76 -0.51340 0.00769 0.00000 -0.00794 -0.00799 -0.52139 D77 2.58603 0.00843 0.00000 -0.00533 -0.00533 2.58070 D78 -3.10052 -0.00254 0.00000 -0.01062 -0.01073 -3.11124 D79 -0.00108 -0.00180 0.00000 -0.00801 -0.00807 -0.00915 D80 2.10479 0.00091 0.00000 0.02007 0.01996 2.12475 D81 -1.67934 0.00864 0.00000 0.01879 0.01864 -1.66069 D82 1.92783 0.00153 0.00000 0.00672 0.00698 1.93481 D83 -1.23625 0.00188 0.00000 0.01010 0.01028 -1.22596 D84 -0.01688 0.00027 0.00000 0.00680 0.00674 -0.01014 D85 3.10223 0.00063 0.00000 0.01018 0.01004 3.11228 D86 -2.62556 -0.00575 0.00000 0.00805 0.00816 -2.61740 D87 0.49356 -0.00539 0.00000 0.01143 0.01146 0.50502 D88 -0.00943 0.00203 0.00000 0.01241 0.01238 0.00295 D89 3.09792 0.00268 0.00000 0.01464 0.01465 3.11257 D90 0.01589 -0.00150 0.00000 -0.01174 -0.01172 0.00417 D91 -3.10765 -0.00174 0.00000 -0.01449 -0.01440 -3.12205 Item Value Threshold Converged? Maximum Force 0.048853 0.000450 NO RMS Force 0.008126 0.000300 NO Maximum Displacement 0.219907 0.001800 NO RMS Displacement 0.045411 0.001200 NO Predicted change in Energy=-4.775134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.654567 -0.181500 -0.077422 2 6 0 -3.543392 0.681585 1.016484 3 6 0 -2.701160 -1.943416 1.263585 4 6 0 -3.270645 -1.523639 0.062501 5 6 0 -3.728768 0.114730 2.392948 6 1 0 -3.237458 0.794946 3.138358 7 1 0 -4.828856 0.111962 2.618821 8 6 0 -3.145177 -1.298082 2.558505 9 1 0 -2.283825 -1.280995 3.278074 10 1 0 -3.960159 -1.932960 2.998543 11 1 0 -2.347748 -2.985375 1.390837 12 1 0 -3.752936 1.756341 0.912692 13 6 0 -0.800039 -0.003263 0.859762 14 1 0 -0.522090 -0.580512 -0.037289 15 6 0 -1.415334 1.269075 0.875247 16 1 0 -1.717652 1.860250 -0.012889 17 1 0 -3.342709 -2.211764 -0.789105 18 1 0 -3.965530 0.206054 -1.055490 19 6 0 0.118744 -0.003558 2.060286 20 6 0 -0.870449 2.029417 2.048851 21 8 0 0.903047 -0.817109 2.513771 22 8 0 0.043573 1.223130 2.731010 23 8 0 -1.043945 3.151635 2.489102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397821 0.000000 3 C 2.410733 2.767859 0.000000 4 C 1.402965 2.418157 1.393962 0.000000 5 C 2.489174 1.500114 2.562694 2.885327 0.000000 6 H 3.386542 2.146811 3.361698 3.851991 1.122371 7 H 2.955469 2.131753 3.253971 3.411448 1.123040 8 C 2.907636 2.540765 1.513415 2.509313 1.537538 9 H 3.787767 3.248541 2.161281 3.372328 2.195304 10 H 3.552824 3.307280 2.143657 3.043569 2.147864 11 H 3.424218 3.875086 1.107597 2.180111 3.538657 12 H 2.178355 1.099901 3.862325 3.422528 2.210572 13 C 3.009720 2.831884 2.746184 3.008499 3.307875 14 H 3.158042 3.439708 2.880647 2.907577 4.083160 15 C 2.833003 2.212176 3.481990 3.449925 2.997983 16 H 2.815057 2.404618 4.130926 3.724000 3.588799 17 H 2.173872 3.416415 2.167287 1.097243 3.960691 18 H 1.097048 2.167349 3.405431 2.173616 3.457762 19 C 4.340430 3.869132 3.514205 4.217789 3.863678 20 C 4.142524 3.166553 4.444271 4.725540 3.457516 21 O 5.281110 4.925319 3.977667 4.891586 4.726164 22 O 4.851445 4.012380 4.440035 5.064556 3.946314 23 O 4.950978 3.810117 5.496162 5.718809 4.054666 6 7 8 9 10 6 H 0.000000 7 H 1.808020 0.000000 8 C 2.173824 2.196960 0.000000 9 H 2.288770 2.975252 1.122497 0.000000 10 H 2.825476 2.254003 1.122897 1.820244 0.000000 11 H 4.258666 4.154194 2.201431 2.543749 2.508418 12 H 2.478626 2.602395 3.522438 4.120526 4.243190 13 C 3.430765 4.397605 3.172059 3.111664 4.276034 14 H 4.398845 5.107119 3.759473 3.819165 4.781810 15 C 2.943909 4.003884 3.523636 3.609808 4.608421 16 H 3.657190 4.434185 4.315664 4.584585 5.337228 17 H 4.947357 4.384323 3.475676 4.304592 3.847759 18 H 4.297120 3.775545 3.999546 4.880494 4.583731 19 C 3.614407 4.980367 3.546434 2.981140 4.608727 20 C 2.883344 4.435142 4.062805 3.803610 5.113575 21 O 4.486937 5.807660 4.076942 3.309909 5.013072 22 O 3.333832 4.998785 4.068710 3.462182 5.105130 23 O 3.284359 4.856130 4.921380 4.669903 5.883616 11 12 13 14 15 11 H 0.000000 12 H 4.968606 0.000000 13 C 3.401534 3.437821 0.000000 14 H 3.340050 4.098989 1.102349 0.000000 15 C 4.385837 2.388140 1.413390 2.247572 0.000000 16 H 5.084048 2.238275 2.253047 2.717956 1.108905 17 H 2.518048 4.337079 3.749855 3.343965 4.312897 18 H 4.334392 2.514423 3.705718 3.675963 3.370646 19 C 3.927210 4.405011 1.511760 2.267898 2.318902 20 C 5.269111 3.110331 2.355987 3.359324 1.500788 21 O 4.065713 5.555562 2.509699 2.931706 3.523041 22 O 5.022549 4.243121 2.391086 3.352101 2.361012 23 O 6.369378 3.430823 3.559161 4.536949 2.507288 16 17 18 19 20 16 H 0.000000 17 H 4.452484 0.000000 18 H 2.979318 2.510919 0.000000 19 C 3.338291 4.997685 5.141332 0.000000 20 C 2.235429 5.670421 4.747748 2.260889 0.000000 21 O 4.518886 5.557022 6.122869 1.217639 3.385875 22 O 3.322171 5.971316 5.607579 1.400102 1.396738 23 O 2.895085 6.693057 5.456761 3.389834 1.217907 21 22 23 21 O 0.000000 22 O 2.224515 0.000000 23 O 4.420670 2.227184 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 2.200593 -0.876458 -0.942091 2 6 0 1.284754 -1.414648 -0.033523 3 6 0 1.988313 1.255002 0.164005 4 6 0 2.591861 0.464626 -0.812808 5 6 0 1.285870 -0.892705 1.372861 6 1 0 0.291191 -1.110349 1.845049 7 1 0 2.061253 -1.463271 1.951183 8 6 0 1.553430 0.618485 1.466367 9 1 0 0.644202 1.151019 1.853291 10 1 0 2.384082 0.752430 2.209990 11 1 0 2.243295 2.328255 0.263424 12 1 0 0.893272 -2.434475 -0.161883 13 6 0 -0.404348 0.628557 -1.029421 14 1 0 -0.009123 1.161774 -1.909563 15 6 0 -0.630113 -0.763091 -0.929337 16 1 0 -0.428739 -1.516716 -1.717479 17 1 0 3.302532 0.904972 -1.523431 18 1 0 2.549340 -1.475138 -1.792662 19 6 0 -1.506071 1.259450 -0.208690 20 6 0 -1.850270 -0.971417 -0.080702 21 8 0 -1.814956 2.412397 0.032037 22 8 0 -2.338101 0.271005 0.330743 23 8 0 -2.473871 -1.951566 0.284985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2278783 0.6990874 0.5675478 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.1138889966 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.293123337261E-01 A.U. after 14 cycles Convg = 0.6772D-08 -V/T = 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002258526 0.041891199 0.025688548 2 6 -0.038467141 -0.027422358 -0.014404244 3 6 -0.050644814 0.005370105 -0.008275672 4 6 0.028883816 -0.027673519 0.037203070 5 6 0.022540096 -0.002334519 -0.007596442 6 1 -0.001072763 0.000365184 0.001063377 7 1 0.000585621 -0.000830449 -0.001241235 8 6 0.009425422 0.009292265 -0.019785353 9 1 -0.001616028 0.000056890 -0.000489533 10 1 0.002644291 -0.004021506 -0.000282278 11 1 0.007917344 0.008480351 -0.003700734 12 1 -0.002036502 0.000546159 -0.000181459 13 6 0.017165678 0.059433724 0.005350983 14 1 -0.014883508 -0.005566182 0.011648924 15 6 0.044441940 -0.029234241 -0.019855508 16 1 -0.005440350 -0.008361676 0.008706617 17 1 0.004442849 0.000919292 -0.002887479 18 1 0.003064095 0.000649598 -0.002500281 19 6 -0.012693046 -0.017380546 -0.013154699 20 6 -0.016681057 -0.006029487 -0.000710710 21 8 0.002782960 -0.002912169 0.002031478 22 8 0.002350671 0.001567614 0.003795034 23 8 -0.000451048 0.003194270 -0.000422403 ------------------------------------------------------------------- Cartesian Forces: Max 0.059433724 RMS 0.017245031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040691762 RMS 0.006766754 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 --- -0.01117 0.00003 0.00042 0.00074 0.00549 Eigenvalues --- 0.00651 0.00778 0.00856 0.00985 0.01131 Eigenvalues --- 0.01362 0.01620 0.01776 0.01860 0.01995 Eigenvalues --- 0.02164 0.02350 0.02671 0.03039 0.03269 Eigenvalues --- 0.03297 0.03491 0.03576 0.03716 0.03732 Eigenvalues --- 0.03890 0.04487 0.06940 0.07496 0.07701 Eigenvalues --- 0.07976 0.09529 0.11117 0.11347 0.11699 Eigenvalues --- 0.12582 0.14345 0.15567 0.16521 0.21616 Eigenvalues --- 0.27441 0.28254 0.29405 0.30396 0.31775 Eigenvalues --- 0.31853 0.32060 0.33739 0.34264 0.34959 Eigenvalues --- 0.35358 0.36508 0.36677 0.37465 0.38814 Eigenvalues --- 0.39564 0.42529 0.47369 0.49800 0.60255 Eigenvalues --- 0.63399 1.19728 1.205561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D37 D6 1 0.65303 0.28531 -0.16026 0.14043 0.13789 D39 D38 D3 D72 D68 1 0.13675 0.13494 0.12918 0.12785 -0.12778 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03991 -0.03991 0.01877 -0.01117 2 R2 -0.02298 0.02298 -0.00241 0.00003 3 R3 -0.00155 0.00155 0.00031 0.00042 4 R4 0.01272 -0.01272 0.00209 0.00074 5 R5 0.00472 -0.00472 0.00056 0.00549 6 R6 -0.28531 0.28531 -0.00276 0.00651 7 R7 0.04010 -0.04010 -0.00179 0.00778 8 R8 0.00971 -0.00971 -0.00005 0.00856 9 R9 0.00416 -0.00416 -0.00423 0.00985 10 R10 -0.65303 0.65303 0.00307 0.01131 11 R11 -0.00158 0.00158 0.00057 0.01362 12 R12 -0.00065 0.00065 0.00305 0.01620 13 R13 -0.00158 0.00158 0.00588 0.01776 14 R14 -0.00318 0.00318 -0.01045 0.01860 15 R15 -0.00106 0.00106 -0.00215 0.01995 16 R16 -0.00117 0.00117 -0.00194 0.02164 17 R17 0.16026 -0.16026 0.00473 0.02350 18 R18 0.00720 -0.00720 0.00267 0.02671 19 R19 0.04913 -0.04913 -0.00142 0.03039 20 R20 0.00112 -0.00112 0.00062 0.03269 21 R21 0.00481 -0.00481 0.00126 0.03297 22 R22 0.00304 -0.00304 0.00185 0.03491 23 R23 0.00081 -0.00081 -0.00076 0.03576 24 R24 -0.00028 0.00028 -0.00003 0.03716 25 R25 0.00039 -0.00039 -0.00019 0.03732 26 R26 0.00078 -0.00078 -0.00108 0.03890 27 A1 -0.01314 0.01314 0.00128 0.04487 28 A2 -0.00487 0.00487 0.00268 0.06940 29 A3 0.01857 -0.01857 0.00013 0.07496 30 A4 -0.03207 0.03207 -0.00022 0.07701 31 A5 -0.01722 0.01722 0.00244 0.07976 32 A6 0.01472 -0.01472 0.00104 0.09529 33 A7 -0.00030 0.00030 0.00331 0.11117 34 A8 -0.01003 0.01003 0.00160 0.11347 35 A9 0.11231 -0.11231 -0.00526 0.11699 36 A10 -0.03269 0.03269 0.00145 0.12582 37 A11 -0.01583 0.01583 -0.00012 0.14345 38 A12 0.08676 -0.08676 -0.00329 0.15567 39 A13 -0.00714 0.00714 0.00743 0.16521 40 A14 0.06777 -0.06777 -0.01058 0.21616 41 A15 -0.04963 0.04963 -0.00336 0.27441 42 A16 -0.01325 0.01325 -0.00132 0.28254 43 A17 0.01854 -0.01854 -0.00166 0.29405 44 A18 -0.00473 0.00473 -0.00109 0.30396 45 A19 -0.00177 0.00177 -0.00001 0.31775 46 A20 0.00350 -0.00350 -0.00241 0.31853 47 A21 -0.00734 0.00734 0.00473 0.32060 48 A22 0.00227 -0.00227 0.00271 0.33739 49 A23 0.00402 -0.00402 -0.00053 0.34264 50 A24 -0.00023 0.00023 -0.00196 0.34959 51 A25 -0.00893 0.00893 -0.00486 0.35358 52 A26 0.00255 -0.00255 -0.00213 0.36508 53 A27 -0.00092 0.00092 0.01233 0.36677 54 A28 -0.00076 0.00076 0.00207 0.37465 55 A29 0.00778 -0.00778 0.00824 0.38814 56 A30 0.00078 -0.00078 -0.00259 0.39564 57 A31 -0.11541 0.11541 0.00239 0.42529 58 A32 0.09137 -0.09137 -0.01078 0.47369 59 A33 0.01735 -0.01735 -0.02598 0.49800 60 A34 0.00537 -0.00537 -0.00757 0.60255 61 A35 -0.04831 0.04831 -0.01316 0.63399 62 A36 -0.02153 0.02153 -0.00043 1.19728 63 A37 -0.00435 0.00435 0.00224 1.20556 64 A38 0.03634 -0.03634 0.000001000.00000 65 A39 0.09018 -0.09018 0.000001000.00000 66 A40 -0.01568 0.01568 0.000001000.00000 67 A41 -0.03986 0.03986 0.000001000.00000 68 A42 -0.01045 0.01045 0.000001000.00000 69 A43 -0.02089 0.02089 0.000001000.00000 70 A44 -0.09222 0.09222 0.000001000.00000 71 A45 -0.00140 0.00140 0.000001000.00000 72 A46 0.00309 -0.00309 0.000001000.00000 73 A47 -0.00172 0.00172 0.000001000.00000 74 A48 0.00533 -0.00533 0.000001000.00000 75 A49 -0.00281 0.00281 0.000001000.00000 76 A50 -0.00253 0.00253 0.000001000.00000 77 A51 0.00638 -0.00638 0.000001000.00000 78 D1 -0.11195 0.11195 0.000001000.00000 79 D2 0.00914 -0.00914 0.000001000.00000 80 D3 -0.12918 0.12918 0.000001000.00000 81 D4 -0.12066 0.12066 0.000001000.00000 82 D5 0.00043 -0.00043 0.000001000.00000 83 D6 -0.13789 0.13789 0.000001000.00000 84 D7 0.01692 -0.01692 0.000001000.00000 85 D8 0.00989 -0.00989 0.000001000.00000 86 D9 0.02452 -0.02452 0.000001000.00000 87 D10 0.01749 -0.01749 0.000001000.00000 88 D11 0.07485 -0.07485 0.000001000.00000 89 D12 0.07850 -0.07850 0.000001000.00000 90 D13 0.07589 -0.07589 0.000001000.00000 91 D14 -0.04372 0.04372 0.000001000.00000 92 D15 -0.04007 0.04007 0.000001000.00000 93 D16 -0.04269 0.04269 0.000001000.00000 94 D17 0.08059 -0.08059 0.000001000.00000 95 D18 0.08423 -0.08423 0.000001000.00000 96 D19 0.08162 -0.08162 0.000001000.00000 97 D20 -0.07761 0.07761 0.000001000.00000 98 D21 0.04811 -0.04811 0.000001000.00000 99 D22 -0.01310 0.01310 0.000001000.00000 100 D23 -0.03607 0.03607 0.000001000.00000 101 D24 -0.01645 0.01645 0.000001000.00000 102 D25 -0.04645 0.04645 0.000001000.00000 103 D26 -0.06942 0.06942 0.000001000.00000 104 D27 -0.04980 0.04980 0.000001000.00000 105 D28 -0.01567 0.01567 0.000001000.00000 106 D29 -0.03864 0.03864 0.000001000.00000 107 D30 -0.01903 0.01903 0.000001000.00000 108 D31 0.11441 -0.11441 0.000001000.00000 109 D32 0.12262 -0.12262 0.000001000.00000 110 D33 -0.00702 0.00702 0.000001000.00000 111 D34 0.00120 -0.00120 0.000001000.00000 112 D35 -0.01387 0.01387 0.000001000.00000 113 D36 -0.00566 0.00566 0.000001000.00000 114 D37 -0.14043 0.14043 0.000001000.00000 115 D38 -0.13494 0.13494 0.000001000.00000 116 D39 -0.13675 0.13675 0.000001000.00000 117 D40 -0.02582 0.02582 0.000001000.00000 118 D41 -0.02032 0.02032 0.000001000.00000 119 D42 -0.02213 0.02213 0.000001000.00000 120 D43 -0.00303 0.00303 0.000001000.00000 121 D44 0.00247 -0.00247 0.000001000.00000 122 D45 0.00066 -0.00066 0.000001000.00000 123 D46 -0.03139 0.03139 0.000001000.00000 124 D47 -0.04518 0.04518 0.000001000.00000 125 D48 -0.03879 0.03879 0.000001000.00000 126 D49 0.00470 -0.00470 0.000001000.00000 127 D50 -0.00908 0.00908 0.000001000.00000 128 D51 -0.00269 0.00269 0.000001000.00000 129 D52 -0.01265 0.01265 0.000001000.00000 130 D53 -0.02644 0.02644 0.000001000.00000 131 D54 -0.02005 0.02005 0.000001000.00000 132 D55 0.04524 -0.04524 0.000001000.00000 133 D56 0.04140 -0.04140 0.000001000.00000 134 D57 0.04637 -0.04637 0.000001000.00000 135 D58 0.04947 -0.04947 0.000001000.00000 136 D59 0.04563 -0.04563 0.000001000.00000 137 D60 0.05060 -0.05060 0.000001000.00000 138 D61 0.04448 -0.04448 0.000001000.00000 139 D62 0.04064 -0.04064 0.000001000.00000 140 D63 0.04561 -0.04561 0.000001000.00000 141 D64 0.04104 -0.04104 0.000001000.00000 142 D65 0.01569 -0.01569 0.000001000.00000 143 D66 -0.11591 0.11591 0.000001000.00000 144 D67 0.01150 -0.01150 0.000001000.00000 145 D68 0.12778 -0.12778 0.000001000.00000 146 D69 -0.00382 0.00382 0.000001000.00000 147 D70 0.12359 -0.12359 0.000001000.00000 148 D71 0.00375 -0.00375 0.000001000.00000 149 D72 -0.12785 0.12785 0.000001000.00000 150 D73 -0.00043 0.00043 0.000001000.00000 151 D74 -0.02111 0.02111 0.000001000.00000 152 D75 -0.02174 0.02174 0.000001000.00000 153 D76 -0.12668 0.12668 0.000001000.00000 154 D77 -0.12731 0.12731 0.000001000.00000 155 D78 -0.00094 0.00094 0.000001000.00000 156 D79 -0.00158 0.00158 0.000001000.00000 157 D80 0.11550 -0.11550 0.000001000.00000 158 D81 -0.01993 0.01993 0.000001000.00000 159 D82 0.03195 -0.03195 0.000001000.00000 160 D83 0.03075 -0.03075 0.000001000.00000 161 D84 0.00228 -0.00228 0.000001000.00000 162 D85 0.00108 -0.00108 0.000001000.00000 163 D86 0.12430 -0.12430 0.000001000.00000 164 D87 0.12310 -0.12310 0.000001000.00000 165 D88 0.00307 -0.00307 0.000001000.00000 166 D89 0.00254 -0.00254 0.000001000.00000 167 D90 -0.00315 0.00315 0.000001000.00000 168 D91 -0.00217 0.00217 0.000001000.00000 RFO step: Lambda0=1.400234282D-02 Lambda=-1.28703854D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.03985898 RMS(Int)= 0.00443352 Iteration 2 RMS(Cart)= 0.00723493 RMS(Int)= 0.00018619 Iteration 3 RMS(Cart)= 0.00000872 RMS(Int)= 0.00018607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64150 -0.03814 0.00000 -0.00695 -0.00683 2.63467 R2 2.65122 0.01717 0.00000 0.00569 0.00609 2.65731 R3 2.07312 0.00159 0.00000 0.00032 0.00032 2.07344 R4 2.83480 -0.01277 0.00000 -0.00100 -0.00087 2.83394 R5 2.07851 -0.00226 0.00000 0.00064 0.00078 2.07929 R6 4.18041 0.00897 0.00000 -0.01648 -0.01630 4.16411 R7 2.63421 -0.04069 0.00000 -0.00463 -0.00435 2.62985 R8 2.85994 -0.02207 0.00000 -0.00840 -0.00864 2.85129 R9 2.09305 -0.00588 0.00000 -0.00104 -0.00104 2.09202 R10 5.18954 0.00061 0.00000 -0.26207 -0.26241 4.92712 R11 2.07349 0.00137 0.00000 0.00047 0.00047 2.07396 R12 2.12097 0.00046 0.00000 0.00033 0.00033 2.12130 R13 2.12224 -0.00082 0.00000 0.00022 0.00022 2.12246 R14 2.90553 -0.00978 0.00000 -0.00559 -0.00575 2.89977 R15 2.12121 -0.00155 0.00000 0.00005 0.00005 2.12126 R16 2.12197 0.00024 0.00000 0.00071 0.00071 2.12268 R17 4.22973 0.00555 0.00000 0.09635 0.09645 4.32618 R18 2.08314 -0.01032 0.00000 -0.00213 -0.00213 2.08101 R19 2.67092 -0.03568 0.00000 -0.01016 -0.01050 2.66042 R20 2.85681 -0.01369 0.00000 -0.00459 -0.00462 2.85219 R21 2.09553 -0.00786 0.00000 -0.00493 -0.00520 2.09033 R22 2.83608 -0.00620 0.00000 -0.00088 -0.00093 2.83515 R23 2.30101 0.00449 0.00000 0.00014 0.00014 2.30115 R24 2.64581 0.00266 0.00000 0.00271 0.00282 2.64863 R25 2.63945 0.00307 0.00000 0.00477 0.00487 2.64433 R26 2.30151 0.00285 0.00000 0.00012 0.00012 2.30163 A1 2.08388 -0.00337 0.00000 -0.00493 -0.00489 2.07899 A2 2.09685 0.00226 0.00000 0.00445 0.00441 2.10125 A3 2.09953 0.00096 0.00000 -0.00019 -0.00022 2.09931 A4 2.06568 0.00386 0.00000 0.00109 0.00044 2.06612 A5 2.11103 -0.00263 0.00000 -0.00089 -0.00071 2.11032 A6 1.76249 -0.00290 0.00000 -0.01565 -0.01577 1.74672 A7 2.01782 0.00135 0.00000 0.00312 0.00351 2.02133 A8 1.85231 -0.00539 0.00000 -0.03401 -0.03418 1.81813 A9 1.48845 0.00201 0.00000 0.04457 0.04466 1.53310 A10 2.08170 0.00451 0.00000 -0.00049 -0.00098 2.08073 A11 2.10906 -0.00246 0.00000 -0.00230 -0.00193 2.10713 A12 1.51413 -0.00001 0.00000 0.02937 0.02936 1.54349 A13 1.97844 0.00193 0.00000 0.00401 0.00408 1.98252 A14 1.59847 -0.00235 0.00000 0.01668 0.01668 1.61515 A15 2.04950 -0.00457 0.00000 -0.04848 -0.04847 2.00103 A16 2.07809 0.00121 0.00000 -0.00183 -0.00161 2.07648 A17 2.09968 -0.00108 0.00000 -0.00069 -0.00080 2.09888 A18 2.10217 -0.00022 0.00000 0.00242 0.00231 2.10448 A19 1.90317 0.00152 0.00000 0.00108 0.00090 1.90408 A20 1.88234 -0.00079 0.00000 -0.00168 -0.00178 1.88056 A21 1.98135 -0.00097 0.00000 0.00055 0.00099 1.98234 A22 1.87205 -0.00017 0.00000 -0.00022 -0.00016 1.87189 A23 1.89571 0.00099 0.00000 0.00330 0.00323 1.89894 A24 1.92611 -0.00052 0.00000 -0.00307 -0.00325 1.92286 A25 1.99440 0.00015 0.00000 -0.00132 -0.00132 1.99308 A26 1.90694 0.00031 0.00000 0.00133 0.00137 1.90831 A27 1.88299 -0.00252 0.00000 -0.00272 -0.00276 1.88024 A28 1.92442 0.00031 0.00000 -0.00033 -0.00036 1.92406 A29 1.86110 0.00231 0.00000 0.00672 0.00674 1.86784 A30 1.89055 -0.00065 0.00000 -0.00386 -0.00386 1.88669 A31 1.48183 -0.00211 0.00000 -0.04311 -0.04282 1.43901 A32 1.49498 -0.00213 0.00000 0.00133 0.00121 1.49620 A33 1.91028 -0.00093 0.00000 0.01525 0.01507 1.92535 A34 1.87950 -0.00981 0.00000 -0.02623 -0.02598 1.85352 A35 2.20195 -0.00163 0.00000 -0.00388 -0.00395 2.19800 A36 2.08620 -0.00320 0.00000 -0.00158 -0.00160 2.08460 A37 1.82973 0.01134 0.00000 0.00925 0.00936 1.83909 A38 1.75220 0.00305 0.00000 0.01224 0.01239 1.76459 A39 1.50119 -0.00251 0.00000 0.01016 0.01017 1.51136 A40 2.01959 -0.00714 0.00000 -0.02672 -0.02687 1.99272 A41 2.20163 0.00059 0.00000 -0.00065 -0.00090 2.20073 A42 1.88240 0.00136 0.00000 -0.00253 -0.00242 1.87997 A43 2.04339 0.00164 0.00000 0.00441 0.00450 2.04789 A44 1.46254 0.00455 0.00000 -0.00643 -0.00671 1.45584 A45 2.32863 0.00251 0.00000 0.00458 0.00464 2.33328 A46 1.92584 -0.00443 0.00000 -0.00629 -0.00642 1.91941 A47 2.02812 0.00195 0.00000 0.00182 0.00189 2.03001 A48 1.90398 -0.00126 0.00000 -0.00097 -0.00112 1.90286 A49 2.34309 -0.00078 0.00000 0.00164 0.00171 2.34480 A50 2.03598 0.00205 0.00000 -0.00062 -0.00055 2.03543 A51 1.88276 -0.00702 0.00000 0.00056 0.00056 1.88333 D1 -0.55330 0.00446 0.00000 -0.01296 -0.01288 -0.56618 D2 3.04740 -0.00225 0.00000 -0.02187 -0.02177 3.02563 D3 1.45791 -0.00235 0.00000 -0.06502 -0.06495 1.39297 D4 2.67023 0.00646 0.00000 -0.00366 -0.00361 2.66662 D5 -0.01226 -0.00024 0.00000 -0.01257 -0.01250 -0.02476 D6 -1.60175 -0.00034 0.00000 -0.05572 -0.05567 -1.65742 D7 -0.07593 0.00103 0.00000 0.01193 0.01199 -0.06393 D8 -3.13142 0.00218 0.00000 0.01315 0.01315 -3.11827 D9 2.98361 -0.00092 0.00000 0.00283 0.00295 2.98656 D10 -0.07189 0.00023 0.00000 0.00405 0.00411 -0.06778 D11 2.76576 -0.00322 0.00000 0.00112 0.00122 2.76698 D12 -1.48999 -0.00305 0.00000 0.00051 0.00054 -1.48945 D13 0.64979 -0.00493 0.00000 -0.00425 -0.00423 0.64556 D14 -0.81087 0.00205 0.00000 0.00856 0.00861 -0.80226 D15 1.21656 0.00222 0.00000 0.00795 0.00794 1.22450 D16 -2.92685 0.00034 0.00000 0.00319 0.00317 -2.92368 D17 0.80361 0.00214 0.00000 0.04411 0.04397 0.84759 D18 2.83104 0.00231 0.00000 0.04350 0.04330 2.87434 D19 -1.31236 0.00043 0.00000 0.03874 0.03853 -1.27383 D20 -1.36215 -0.00007 0.00000 -0.01349 -0.01317 -1.37532 D21 2.22668 -0.00727 0.00000 -0.02170 -0.02111 2.20556 D22 -0.94682 -0.00189 0.00000 -0.00364 -0.00354 -0.95036 D23 1.25297 -0.00159 0.00000 -0.00194 -0.00182 1.25114 D24 -2.96686 -0.00230 0.00000 0.00339 0.00345 -2.96341 D25 1.21805 -0.00125 0.00000 -0.02454 -0.02384 1.19421 D26 -2.86535 -0.00095 0.00000 -0.02283 -0.02212 -2.88747 D27 -0.80199 -0.00166 0.00000 -0.01750 -0.01685 -0.81885 D28 -3.05245 0.00048 0.00000 -0.01031 -0.01024 -3.06268 D29 -0.85266 0.00079 0.00000 -0.00861 -0.00852 -0.86118 D30 1.21070 0.00008 0.00000 -0.00328 -0.00325 1.20744 D31 0.57359 -0.00511 0.00000 0.00875 0.00871 0.58231 D32 -2.65422 -0.00630 0.00000 0.00737 0.00739 -2.64683 D33 -3.09559 0.00403 0.00000 0.01253 0.01242 -3.08317 D34 -0.04022 0.00284 0.00000 0.01115 0.01110 -0.02912 D35 -0.99718 -0.00214 0.00000 -0.02690 -0.02686 -1.02404 D36 2.05819 -0.00334 0.00000 -0.02828 -0.02819 2.03001 D37 -0.42169 0.00390 0.00000 -0.02620 -0.02618 -0.44787 D38 -2.58680 0.00314 0.00000 -0.02584 -0.02582 -2.61262 D39 1.64461 0.00517 0.00000 -0.02044 -0.02043 1.62419 D40 -3.07302 -0.00324 0.00000 -0.02800 -0.02803 -3.10105 D41 1.04505 -0.00400 0.00000 -0.02764 -0.02767 1.01738 D42 -1.00673 -0.00197 0.00000 -0.02224 -0.02227 -1.02900 D43 1.09966 0.00258 0.00000 0.01682 0.01678 1.11644 D44 -1.06545 0.00182 0.00000 0.01718 0.01714 -1.04831 D45 -3.11723 0.00384 0.00000 0.02257 0.02254 -3.09469 D46 -1.10767 0.00320 0.00000 -0.01251 -0.01232 -1.11998 D47 1.10759 0.00048 0.00000 -0.01356 -0.01343 1.09417 D48 3.08734 0.00818 0.00000 -0.00881 -0.00878 3.07856 D49 3.09450 -0.00143 0.00000 -0.01120 -0.01139 3.08311 D50 -0.97343 -0.00416 0.00000 -0.01225 -0.01250 -0.98593 D51 1.00632 0.00355 0.00000 -0.00749 -0.00786 0.99846 D52 1.04436 -0.00090 0.00000 -0.01128 -0.01131 1.03305 D53 -3.02356 -0.00363 0.00000 -0.01233 -0.01242 -3.03598 D54 -1.04382 0.00408 0.00000 -0.00757 -0.00777 -1.05159 D55 -0.16662 0.00095 0.00000 0.02311 0.02305 -0.14357 D56 1.98911 0.00172 0.00000 0.02363 0.02361 2.01271 D57 -2.24532 0.00242 0.00000 0.02270 0.02268 -2.22265 D58 -2.28677 -0.00105 0.00000 0.01900 0.01892 -2.26785 D59 -0.13105 -0.00029 0.00000 0.01952 0.01947 -0.11157 D60 1.91771 0.00042 0.00000 0.01859 0.01854 1.93625 D61 1.94880 -0.00114 0.00000 0.01907 0.01906 1.96786 D62 -2.17865 -0.00037 0.00000 0.01959 0.01961 -2.15904 D63 -0.12989 0.00034 0.00000 0.01866 0.01868 -0.11121 D64 -0.84391 0.00019 0.00000 0.01155 0.01137 -0.83253 D65 -0.09757 0.00089 0.00000 0.00653 0.00697 -0.09060 D66 -1.71480 0.00166 0.00000 -0.01516 -0.01482 -1.72962 D67 2.02302 -0.00512 0.00000 -0.01868 -0.01831 2.00471 D68 1.63252 -0.00345 0.00000 0.01860 0.01868 1.65120 D69 0.01530 -0.00268 0.00000 -0.00308 -0.00311 0.01219 D70 -2.53007 -0.00946 0.00000 -0.00660 -0.00660 -2.53667 D71 -2.10940 0.00680 0.00000 0.02507 0.02522 -2.08418 D72 2.55656 0.00757 0.00000 0.00339 0.00343 2.55999 D73 0.01120 0.00080 0.00000 -0.00013 -0.00006 0.01113 D74 1.13880 -0.00262 0.00000 -0.01968 -0.01955 1.11925 D75 -2.04229 -0.00168 0.00000 -0.01593 -0.01576 -2.05805 D76 -0.52139 0.00700 0.00000 -0.00502 -0.00505 -0.52645 D77 2.58070 0.00794 0.00000 -0.00128 -0.00127 2.57944 D78 -3.11124 -0.00260 0.00000 -0.00965 -0.00974 -3.12098 D79 -0.00915 -0.00167 0.00000 -0.00590 -0.00595 -0.01509 D80 2.12475 0.00062 0.00000 0.01832 0.01822 2.14297 D81 -1.66069 0.00781 0.00000 0.01991 0.01978 -1.64091 D82 1.93481 0.00116 0.00000 0.00532 0.00557 1.94037 D83 -1.22596 0.00145 0.00000 0.00852 0.00870 -1.21727 D84 -0.01014 0.00035 0.00000 0.00616 0.00610 -0.00404 D85 3.11228 0.00064 0.00000 0.00936 0.00923 3.12150 D86 -2.61740 -0.00532 0.00000 0.00471 0.00480 -2.61260 D87 0.50502 -0.00503 0.00000 0.00791 0.00793 0.51295 D88 0.00295 0.00184 0.00000 0.00979 0.00977 0.01272 D89 3.11257 0.00264 0.00000 0.01293 0.01294 3.12551 D90 0.00417 -0.00141 0.00000 -0.00978 -0.00976 -0.00558 D91 -3.12205 -0.00161 0.00000 -0.01238 -0.01229 -3.13434 Item Value Threshold Converged? Maximum Force 0.040692 0.000450 NO RMS Force 0.006767 0.000300 NO Maximum Displacement 0.214725 0.001800 NO RMS Displacement 0.046321 0.001200 NO Predicted change in Energy=-4.470792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.678176 -0.163286 -0.075578 2 6 0 -3.566061 0.703931 1.010321 3 6 0 -2.638460 -1.883878 1.254285 4 6 0 -3.241140 -1.492691 0.062454 5 6 0 -3.708715 0.138371 2.391899 6 1 0 -3.220290 0.833581 3.125540 7 1 0 -4.804051 0.109648 2.638678 8 6 0 -3.093919 -1.258687 2.549775 9 1 0 -2.232887 -1.225032 3.269183 10 1 0 -3.889037 -1.920199 2.987870 11 1 0 -2.234121 -2.907421 1.374399 12 1 0 -3.796492 1.774656 0.904764 13 6 0 -0.835508 -0.041225 0.864264 14 1 0 -0.551687 -0.623558 -0.026256 15 6 0 -1.432327 1.233841 0.861973 16 1 0 -1.708570 1.822411 -0.032929 17 1 0 -3.300388 -2.185297 -0.786827 18 1 0 -4.021649 0.207923 -1.049289 19 6 0 0.058203 -0.062485 2.080345 20 6 0 -0.902770 1.987871 2.045990 21 8 0 0.813724 -0.891443 2.554523 22 8 0 -0.007918 1.169877 2.744711 23 8 0 -1.074838 3.110043 2.487089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394206 0.000000 3 C 2.410390 2.759840 0.000000 4 C 1.406190 2.414368 1.391658 0.000000 5 C 2.486035 1.499655 2.555210 2.881892 0.000000 6 H 3.383867 2.147211 3.350328 3.846357 1.122543 7 H 2.951148 2.130103 3.252763 3.412786 1.123159 8 C 2.904089 2.538642 1.508840 2.502638 1.534493 9 H 3.795206 3.255872 2.158328 3.372139 2.192387 10 H 3.537784 3.301677 2.137890 3.026647 2.150677 11 H 3.423157 3.866326 1.107049 2.176407 3.533636 12 H 2.175014 1.100315 3.853320 3.419569 2.212849 13 C 2.996491 2.834168 2.607320 2.921765 3.259024 14 H 3.160572 3.452994 2.753691 2.827793 4.049053 15 C 2.806208 2.203550 3.365834 3.368235 2.953416 16 H 2.797169 2.406167 4.032145 3.653459 3.566000 17 H 2.176495 3.412911 2.166828 1.097494 3.958594 18 H 1.097216 2.166928 3.405187 2.176524 3.456087 19 C 4.314938 3.855857 3.357356 4.123474 3.785113 20 C 4.102610 3.132767 4.316232 4.638610 3.378407 21 O 5.255931 4.910427 3.820094 4.797272 4.641057 22 O 4.816861 3.985674 4.297272 4.973680 3.858028 23 O 4.905029 3.765157 5.376241 5.635324 3.972052 6 7 8 9 10 6 H 0.000000 7 H 1.808151 0.000000 8 C 2.173720 2.191984 0.000000 9 H 2.287681 2.964758 1.122523 0.000000 10 H 2.837161 2.253767 1.123271 1.818029 0.000000 11 H 4.246659 4.160005 2.199792 2.533898 2.513293 12 H 2.479814 2.606508 3.521482 4.127162 4.242623 13 C 3.400858 4.349786 3.069785 3.022863 4.167047 14 H 4.379328 5.071692 3.674543 3.748082 4.680186 15 C 2.912173 3.973539 3.438351 3.532932 4.528005 16 H 3.638544 4.433175 4.252377 4.523909 5.280795 17 H 4.942333 4.388834 3.469027 4.302660 3.829507 18 H 4.296838 3.771327 3.995608 4.888990 4.565648 19 C 3.555824 4.897232 3.403989 2.830891 4.455941 20 C 2.805123 4.370240 3.949060 3.686212 5.007789 21 O 4.424368 5.706895 3.924865 3.147039 4.833434 22 O 3.252301 4.913066 3.931835 3.310762 4.966970 23 O 3.192626 4.788776 4.813151 4.554736 5.785658 11 12 13 14 15 11 H 0.000000 12 H 4.958165 0.000000 13 C 3.229772 3.473685 0.000000 14 H 3.163613 4.140892 1.101223 0.000000 15 C 4.249176 2.425611 1.407832 2.239288 0.000000 16 H 4.962669 2.289316 2.245068 2.705769 1.106153 17 H 2.515807 4.334608 3.660434 3.251592 4.230685 18 H 4.333000 2.514690 3.724950 3.711953 3.377872 19 C 3.721125 4.428968 1.509313 2.263744 2.320899 20 C 5.117364 3.117930 2.349092 3.352168 1.500296 21 O 3.840080 5.575292 2.509943 2.931984 3.525096 22 O 4.843356 4.254934 2.384902 3.345199 2.361723 23 O 6.228313 3.419710 3.552652 4.531045 2.507775 16 17 18 19 20 16 H 0.000000 17 H 4.377667 0.000000 18 H 2.998315 2.513287 0.000000 19 C 3.337701 4.899708 5.149070 0.000000 20 C 2.235753 5.584690 4.740925 2.264644 0.000000 21 O 4.519057 5.455694 6.130000 1.217714 3.390488 22 O 3.321642 5.879568 5.606232 1.401596 1.399317 23 O 2.900018 6.611522 5.441688 3.393252 1.217968 21 22 23 21 O 0.000000 22 O 2.227175 0.000000 23 O 4.425280 2.229110 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 2.226106 -0.881464 -0.884820 2 6 0 1.299369 -1.427902 0.001959 3 6 0 1.871191 1.268194 0.146193 4 6 0 2.545901 0.484227 -0.784868 5 6 0 1.226174 -0.867919 1.391212 6 1 0 0.223479 -1.111751 1.833085 7 1 0 2.000633 -1.392394 2.013004 8 6 0 1.437702 0.650674 1.452851 9 1 0 0.503410 1.158642 1.812192 10 1 0 2.249257 0.839270 2.206209 11 1 0 2.060185 2.357012 0.211878 12 1 0 0.945990 -2.463164 -0.116565 13 6 0 -0.362004 0.621344 -1.033870 14 1 0 0.039534 1.158907 -1.907074 15 6 0 -0.577114 -0.767154 -0.945594 16 1 0 -0.363052 -1.511243 -1.735583 17 1 0 3.256367 0.938667 -1.487160 18 1 0 2.634992 -1.486977 -1.703386 19 6 0 -1.466178 1.249877 -0.219147 20 6 0 -1.800374 -0.987075 -0.105262 21 8 0 -1.775442 2.400533 0.032194 22 8 0 -2.301590 0.253565 0.304228 23 8 0 -2.417396 -1.972071 0.258762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2287211 0.7295811 0.5849331 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8653157201 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.337922826369E-01 A.U. after 14 cycles Convg = 0.8517D-08 -V/T = 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001398389 0.030827397 0.020202377 2 6 -0.032697826 -0.021838563 -0.009253244 3 6 -0.043073669 0.003632293 -0.006103348 4 6 0.024178684 -0.018910990 0.029831067 5 6 0.019431239 -0.000543647 -0.006904709 6 1 -0.000901607 0.000356677 0.000962348 7 1 0.000384661 -0.000581874 -0.000987463 8 6 0.008236466 0.008544694 -0.016372271 9 1 -0.001124462 0.000076655 -0.000290601 10 1 0.002287502 -0.003403183 -0.000092717 11 1 0.007437028 0.008123257 -0.003459544 12 1 -0.001698468 0.000328169 0.000047504 13 6 0.017621624 0.044517524 0.003895379 14 1 -0.013337058 -0.005058080 0.010133482 15 6 0.036509540 -0.022778624 -0.016165769 16 1 -0.005458563 -0.006803992 0.007214484 17 1 0.004239583 0.001203515 -0.002807692 18 1 0.002796227 0.000566247 -0.002322089 19 6 -0.012274715 -0.013841796 -0.012084129 20 6 -0.014953066 -0.006149290 -0.000482031 21 8 0.002501045 -0.002602176 0.002041789 22 8 0.001461732 0.001474385 0.003333241 23 8 -0.000167508 0.002861401 -0.000336067 ------------------------------------------------------------------- Cartesian Forces: Max 0.044517524 RMS 0.013940290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032863849 RMS 0.005512039 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 --- -0.01902 0.00015 0.00062 0.00126 0.00557 Eigenvalues --- 0.00682 0.00791 0.00856 0.01004 0.01140 Eigenvalues --- 0.01374 0.01622 0.01790 0.01973 0.02117 Eigenvalues --- 0.02164 0.02429 0.02685 0.03050 0.03275 Eigenvalues --- 0.03312 0.03495 0.03576 0.03715 0.03734 Eigenvalues --- 0.03891 0.04476 0.06938 0.07496 0.07700 Eigenvalues --- 0.07950 0.09526 0.11117 0.11343 0.11687 Eigenvalues --- 0.12553 0.14333 0.15545 0.16526 0.21643 Eigenvalues --- 0.27415 0.28235 0.29392 0.30392 0.31772 Eigenvalues --- 0.31846 0.32014 0.33725 0.34242 0.34953 Eigenvalues --- 0.35358 0.36502 0.36679 0.37445 0.38818 Eigenvalues --- 0.39550 0.42526 0.47346 0.49853 0.60147 Eigenvalues --- 0.63369 1.19727 1.205541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D80 D66 A9 1 0.70983 0.36084 -0.14523 0.14158 -0.13714 D3 A31 D6 D68 A32 1 0.13045 0.12875 0.12069 -0.11705 -0.10481 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04365 -0.05359 0.00853 -0.01902 2 R2 -0.02469 0.03860 -0.00285 0.00015 3 R3 -0.00168 0.00051 -0.00201 0.00062 4 R4 0.01358 -0.00254 -0.00226 0.00126 5 R5 0.00567 -0.00337 0.00076 0.00557 6 R6 -0.29735 0.36084 -0.00458 0.00682 7 R7 0.04422 -0.04043 -0.00196 0.00791 8 R8 0.01057 -0.00633 0.00001 0.00856 9 R9 0.00454 0.00028 -0.00615 0.01004 10 R10 -0.63758 0.70983 0.00570 0.01140 11 R11 -0.00174 -0.00014 0.00054 0.01374 12 R12 -0.00073 -0.00087 0.00359 0.01622 13 R13 -0.00170 0.00093 0.00444 0.01790 14 R14 -0.00398 0.00110 0.00853 0.01973 15 R15 -0.00108 -0.00195 -0.02274 0.02117 16 R16 -0.00137 0.00022 -0.00608 0.02164 17 R17 0.15044 -0.10226 0.00674 0.02429 18 R18 0.00792 0.00135 0.00753 0.02685 19 R19 0.05339 -0.07409 -0.00506 0.03050 20 R20 0.00119 0.02277 0.00156 0.03275 21 R21 0.00503 -0.00282 0.00512 0.03312 22 R22 0.00311 0.00477 -0.00490 0.03495 23 R23 0.00086 -0.00399 -0.00117 0.03576 24 R24 0.00028 -0.00623 -0.00070 0.03715 25 R25 0.00079 0.00417 0.00065 0.03734 26 R26 0.00082 -0.00293 -0.00302 0.03891 27 A1 -0.01410 0.01229 0.00288 0.04476 28 A2 -0.00520 0.00898 0.00519 0.06938 29 A3 0.02021 -0.02040 -0.00009 0.07496 30 A4 -0.03388 0.01176 -0.00023 0.07700 31 A5 -0.01808 0.02676 0.00588 0.07950 32 A6 0.01724 0.01516 0.00181 0.09526 33 A7 -0.00029 -0.00108 0.00538 0.11117 34 A8 -0.00472 0.03307 0.00306 0.11343 35 A9 0.11126 -0.13714 -0.00889 0.11687 36 A10 -0.03495 0.01477 0.00346 0.12553 37 A11 -0.01655 0.00513 -0.00006 0.14333 38 A12 0.08572 -0.06796 -0.00501 0.15545 39 A13 -0.00655 -0.00165 0.01200 0.16526 40 A14 0.06888 -0.05118 -0.01518 0.21643 41 A15 -0.04336 0.08446 -0.00602 0.27415 42 A16 -0.01392 0.00973 -0.00194 0.28235 43 A17 0.01994 -0.01694 -0.00231 0.29392 44 A18 -0.00524 0.00770 -0.00232 0.30392 45 A19 -0.00188 0.00029 0.00044 0.31772 46 A20 0.00383 -0.00783 -0.00429 0.31846 47 A21 -0.00780 0.01381 0.00649 0.32014 48 A22 0.00242 -0.00072 0.00394 0.33725 49 A23 0.00412 -0.00063 -0.00072 0.34242 50 A24 -0.00020 -0.00565 -0.00420 0.34953 51 A25 -0.00968 0.00262 -0.00715 0.35358 52 A26 0.00204 0.00607 -0.00334 0.36502 53 A27 -0.00011 -0.00425 0.02044 0.36679 54 A28 -0.00099 0.00297 0.00344 0.37445 55 A29 0.00859 -0.00731 0.01127 0.38818 56 A30 0.00078 -0.00079 -0.00493 0.39550 57 A31 -0.11250 0.12875 0.00365 0.42526 58 A32 0.09541 -0.10481 -0.01580 0.47346 59 A33 0.01392 0.01268 -0.04152 0.49853 60 A34 0.01125 0.02844 -0.01377 0.60147 61 A35 -0.05093 0.03881 -0.02199 0.63369 62 A36 -0.02080 -0.00199 -0.00088 1.19727 63 A37 -0.00501 0.00639 0.00405 1.20554 64 A38 0.03745 -0.06985 0.000001000.00000 65 A39 0.09288 -0.08332 0.000001000.00000 66 A40 -0.01343 0.07366 0.000001000.00000 67 A41 -0.04302 0.03485 0.000001000.00000 68 A42 -0.01060 0.01441 0.000001000.00000 69 A43 -0.02082 0.00482 0.000001000.00000 70 A44 -0.09619 0.07832 0.000001000.00000 71 A45 -0.00148 -0.00500 0.000001000.00000 72 A46 0.00317 -0.00841 0.000001000.00000 73 A47 -0.00169 0.01294 0.000001000.00000 74 A48 0.00519 -0.00746 0.000001000.00000 75 A49 -0.00287 0.00472 0.000001000.00000 76 A50 -0.00234 0.00282 0.000001000.00000 77 A51 0.00724 -0.00515 0.000001000.00000 78 D1 -0.11514 0.07565 0.000001000.00000 79 D2 0.01499 -0.01708 0.000001000.00000 80 D3 -0.12353 0.13045 0.000001000.00000 81 D4 -0.12761 0.06589 0.000001000.00000 82 D5 0.00251 -0.02684 0.000001000.00000 83 D6 -0.13600 0.12069 0.000001000.00000 84 D7 0.01673 -0.01898 0.000001000.00000 85 D8 0.00688 -0.02574 0.000001000.00000 86 D9 0.02783 -0.00766 0.000001000.00000 87 D10 0.01798 -0.01442 0.000001000.00000 88 D11 0.07877 -0.04000 0.000001000.00000 89 D12 0.08272 -0.04494 0.000001000.00000 90 D13 0.08011 -0.04871 0.000001000.00000 91 D14 -0.04881 0.05499 0.000001000.00000 92 D15 -0.04486 0.05005 0.000001000.00000 93 D16 -0.04747 0.04627 0.000001000.00000 94 D17 0.07650 -0.08612 0.000001000.00000 95 D18 0.08045 -0.09106 0.000001000.00000 96 D19 0.07784 -0.09484 0.000001000.00000 97 D20 -0.07760 0.05933 0.000001000.00000 98 D21 0.05745 -0.03405 0.000001000.00000 99 D22 -0.01188 -0.00044 0.000001000.00000 100 D23 -0.03468 0.01366 0.000001000.00000 101 D24 -0.01571 -0.00788 0.000001000.00000 102 D25 -0.04366 0.03115 0.000001000.00000 103 D26 -0.06646 0.04526 0.000001000.00000 104 D27 -0.04750 0.02372 0.000001000.00000 105 D28 -0.01513 -0.00329 0.000001000.00000 106 D29 -0.03792 0.01082 0.000001000.00000 107 D30 -0.01896 -0.01073 0.000001000.00000 108 D31 0.11698 -0.05918 0.000001000.00000 109 D32 0.12815 -0.05366 0.000001000.00000 110 D33 -0.00991 -0.02032 0.000001000.00000 111 D34 0.00127 -0.01480 0.000001000.00000 112 D35 -0.01010 0.03754 0.000001000.00000 113 D36 0.00108 0.04306 0.000001000.00000 114 D37 -0.14228 0.07992 0.000001000.00000 115 D38 -0.13552 0.06939 0.000001000.00000 116 D39 -0.13749 0.06943 0.000001000.00000 117 D40 -0.02187 0.04218 0.000001000.00000 118 D41 -0.01512 0.03165 0.000001000.00000 119 D42 -0.01708 0.03169 0.000001000.00000 120 D43 -0.00691 -0.02600 0.000001000.00000 121 D44 -0.00016 -0.03653 0.000001000.00000 122 D45 -0.00212 -0.03650 0.000001000.00000 123 D46 -0.02888 0.02167 0.000001000.00000 124 D47 -0.04264 0.02338 0.000001000.00000 125 D48 -0.03584 0.05206 0.000001000.00000 126 D49 0.00350 0.00897 0.000001000.00000 127 D50 -0.01025 0.01067 0.000001000.00000 128 D51 -0.00346 0.03936 0.000001000.00000 129 D52 -0.01375 0.01412 0.000001000.00000 130 D53 -0.02751 0.01583 0.000001000.00000 131 D54 -0.02071 0.04452 0.000001000.00000 132 D55 0.04383 -0.02584 0.000001000.00000 133 D56 0.03858 -0.01356 0.000001000.00000 134 D57 0.04390 -0.01710 0.000001000.00000 135 D58 0.04849 -0.03501 0.000001000.00000 136 D59 0.04324 -0.02273 0.000001000.00000 137 D60 0.04856 -0.02627 0.000001000.00000 138 D61 0.04325 -0.03054 0.000001000.00000 139 D62 0.03800 -0.01825 0.000001000.00000 140 D63 0.04332 -0.02180 0.000001000.00000 141 D64 0.04162 -0.07117 0.000001000.00000 142 D65 0.01756 -0.00694 0.000001000.00000 143 D66 -0.11690 0.14158 0.000001000.00000 144 D67 0.01613 0.04834 0.000001000.00000 145 D68 0.13033 -0.11705 0.000001000.00000 146 D69 -0.00414 0.03148 0.000001000.00000 147 D70 0.12890 -0.06176 0.000001000.00000 148 D71 0.00060 -0.04939 0.000001000.00000 149 D72 -0.13387 0.09914 0.000001000.00000 150 D73 -0.00084 0.00590 0.000001000.00000 151 D74 -0.01898 -0.02699 0.000001000.00000 152 D75 -0.01933 -0.04422 0.000001000.00000 153 D76 -0.13274 0.08228 0.000001000.00000 154 D77 -0.13308 0.06505 0.000001000.00000 155 D78 -0.00035 0.00341 0.000001000.00000 156 D79 -0.00070 -0.01381 0.000001000.00000 157 D80 0.11700 -0.14523 0.000001000.00000 158 D81 -0.02524 -0.04008 0.000001000.00000 159 D82 0.03411 -0.03409 0.000001000.00000 160 D83 0.03255 -0.02709 0.000001000.00000 161 D84 0.00210 0.00363 0.000001000.00000 162 D85 0.00053 0.01063 0.000001000.00000 163 D86 0.13079 -0.09157 0.000001000.00000 164 D87 0.12922 -0.08457 0.000001000.00000 165 D88 0.00213 0.01609 0.000001000.00000 166 D89 0.00183 0.00188 0.000001000.00000 167 D90 -0.00249 -0.01244 0.000001000.00000 168 D91 -0.00122 -0.01808 0.000001000.00000 RFO step: Lambda0=3.265366779D-03 Lambda=-2.96427143D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.06333211 RMS(Int)= 0.00219621 Iteration 2 RMS(Cart)= 0.00348272 RMS(Int)= 0.00040956 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00040955 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.02954 0.00000 -0.02434 -0.02405 2.61062 R2 2.65731 0.01182 0.00000 0.01474 0.01503 2.67234 R3 2.07344 0.00138 0.00000 0.00177 0.00177 2.07521 R4 2.83394 -0.01134 0.00000 -0.01078 -0.01024 2.82370 R5 2.07929 -0.00227 0.00000 0.00038 0.00044 2.07974 R6 4.16411 0.00672 0.00000 0.00736 0.00755 4.17166 R7 2.62985 -0.03286 0.00000 -0.02689 -0.02691 2.60294 R8 2.85129 -0.01788 0.00000 -0.02381 -0.02424 2.82705 R9 2.09202 -0.00517 0.00000 -0.00536 -0.00536 2.08666 R10 4.92712 -0.00247 0.00000 -0.22606 -0.22660 4.70052 R11 2.07396 0.00118 0.00000 0.00235 0.00235 2.07631 R12 2.12130 0.00046 0.00000 0.00155 0.00155 2.12284 R13 2.12246 -0.00058 0.00000 0.00108 0.00108 2.12354 R14 2.89977 -0.00796 0.00000 -0.01024 -0.01012 2.88965 R15 2.12126 -0.00105 0.00000 0.00141 0.00141 2.12267 R16 2.12268 0.00035 0.00000 0.00233 0.00233 2.12501 R17 4.32618 0.00469 0.00000 0.08449 0.08475 4.41093 R18 2.08101 -0.00896 0.00000 -0.01060 -0.01060 2.07041 R19 2.66042 -0.02752 0.00000 -0.03073 -0.03087 2.62954 R20 2.85219 -0.01256 0.00000 -0.02100 -0.02078 2.83141 R21 2.09033 -0.00650 0.00000 -0.01218 -0.01254 2.07779 R22 2.83515 -0.00593 0.00000 -0.00533 -0.00543 2.82972 R23 2.30115 0.00412 0.00000 0.00138 0.00138 2.30252 R24 2.64863 0.00256 0.00000 0.00926 0.00918 2.65781 R25 2.64433 0.00231 0.00000 0.00732 0.00704 2.65137 R26 2.30163 0.00254 0.00000 0.00094 0.00094 2.30256 A1 2.07899 -0.00272 0.00000 -0.00520 -0.00477 2.07423 A2 2.10125 0.00196 0.00000 0.00888 0.00852 2.10977 A3 2.09931 0.00061 0.00000 -0.00553 -0.00583 2.09348 A4 2.06612 0.00359 0.00000 0.01862 0.01670 2.08281 A5 2.11032 -0.00213 0.00000 -0.00509 -0.00502 2.10530 A6 1.74672 -0.00291 0.00000 -0.03783 -0.03745 1.70927 A7 2.02133 0.00085 0.00000 0.00542 0.00613 2.02746 A8 1.81813 -0.00486 0.00000 -0.05695 -0.05691 1.76122 A9 1.53310 0.00214 0.00000 0.05193 0.05189 1.58499 A10 2.08073 0.00391 0.00000 0.01814 0.01736 2.09809 A11 2.10713 -0.00188 0.00000 0.00224 0.00140 2.10853 A12 1.54349 0.00014 0.00000 0.01298 0.01303 1.55652 A13 1.98252 0.00162 0.00000 0.01165 0.01079 1.99331 A14 1.61515 -0.00192 0.00000 -0.00003 -0.00026 1.61489 A15 2.00103 -0.00481 0.00000 -0.07400 -0.07393 1.92710 A16 2.07648 0.00113 0.00000 0.00150 0.00170 2.07818 A17 2.09888 -0.00108 0.00000 -0.00773 -0.00784 2.09104 A18 2.10448 -0.00013 0.00000 0.00559 0.00549 2.10997 A19 1.90408 0.00138 0.00000 0.00389 0.00350 1.90758 A20 1.88056 -0.00065 0.00000 -0.00329 -0.00346 1.87710 A21 1.98234 -0.00108 0.00000 0.00062 0.00152 1.98386 A22 1.87189 -0.00022 0.00000 -0.00142 -0.00128 1.87062 A23 1.89894 0.00100 0.00000 0.00348 0.00333 1.90227 A24 1.92286 -0.00039 0.00000 -0.00341 -0.00381 1.91905 A25 1.99308 0.00025 0.00000 0.00225 0.00203 1.99511 A26 1.90831 0.00012 0.00000 -0.00141 -0.00125 1.90707 A27 1.88024 -0.00204 0.00000 -0.00369 -0.00377 1.87647 A28 1.92406 0.00036 0.00000 -0.00073 -0.00065 1.92341 A29 1.86784 0.00176 0.00000 0.01029 0.01035 1.87819 A30 1.88669 -0.00055 0.00000 -0.00715 -0.00720 1.87949 A31 1.43901 -0.00206 0.00000 -0.04456 -0.04430 1.39471 A32 1.49620 -0.00182 0.00000 -0.00634 -0.00616 1.49003 A33 1.92535 -0.00113 0.00000 -0.00269 -0.00295 1.92240 A34 1.85352 -0.00831 0.00000 -0.05808 -0.05767 1.79585 A35 2.19800 -0.00105 0.00000 0.00654 0.00599 2.20398 A36 2.08460 -0.00240 0.00000 0.00936 0.00813 2.09273 A37 1.83909 0.00918 0.00000 0.02120 0.02079 1.85989 A38 1.76459 0.00262 0.00000 0.02976 0.02966 1.79426 A39 1.51136 -0.00207 0.00000 -0.00709 -0.00709 1.50428 A40 1.99272 -0.00646 0.00000 -0.06646 -0.06642 1.92630 A41 2.20073 0.00051 0.00000 0.00937 0.00905 2.20978 A42 1.87997 0.00106 0.00000 -0.00373 -0.00336 1.87662 A43 2.04789 0.00163 0.00000 0.01827 0.01726 2.06515 A44 1.45584 0.00365 0.00000 0.01717 0.01665 1.47249 A45 2.33328 0.00225 0.00000 0.01327 0.01307 2.34635 A46 1.91941 -0.00356 0.00000 -0.01229 -0.01198 1.90744 A47 2.03001 0.00134 0.00000 -0.00058 -0.00078 2.02923 A48 1.90286 -0.00118 0.00000 -0.00295 -0.00309 1.89976 A49 2.34480 -0.00049 0.00000 0.00249 0.00256 2.34736 A50 2.03543 0.00167 0.00000 0.00048 0.00055 2.03599 A51 1.88333 -0.00553 0.00000 -0.00228 -0.00248 1.88084 D1 -0.56618 0.00408 0.00000 0.02404 0.02433 -0.54185 D2 3.02563 -0.00193 0.00000 -0.02463 -0.02445 3.00118 D3 1.39297 -0.00223 0.00000 -0.06197 -0.06190 1.33107 D4 2.66662 0.00589 0.00000 0.04752 0.04780 2.71442 D5 -0.02476 -0.00012 0.00000 -0.00115 -0.00097 -0.02573 D6 -1.65742 -0.00042 0.00000 -0.03849 -0.03843 -1.69585 D7 -0.06393 0.00088 0.00000 0.01557 0.01574 -0.04819 D8 -3.11827 0.00188 0.00000 0.02359 0.02356 -3.09471 D9 2.98656 -0.00086 0.00000 -0.00712 -0.00674 2.97982 D10 -0.06778 0.00015 0.00000 0.00091 0.00108 -0.06670 D11 2.76698 -0.00310 0.00000 -0.02874 -0.02881 2.73817 D12 -1.48945 -0.00298 0.00000 -0.03015 -0.03036 -1.51981 D13 0.64556 -0.00465 0.00000 -0.03644 -0.03669 0.60887 D14 -0.80226 0.00180 0.00000 0.01457 0.01483 -0.78742 D15 1.22450 0.00191 0.00000 0.01316 0.01328 1.23778 D16 -2.92368 0.00024 0.00000 0.00687 0.00696 -2.91672 D17 0.84759 0.00205 0.00000 0.04702 0.04683 0.89441 D18 2.87434 0.00217 0.00000 0.04561 0.04528 2.91962 D19 -1.27383 0.00050 0.00000 0.03931 0.03895 -1.23488 D20 -1.37532 0.00042 0.00000 0.00239 0.00255 -1.37278 D21 2.20556 -0.00614 0.00000 -0.04842 -0.04746 2.15810 D22 -0.95036 -0.00155 0.00000 0.00060 -0.00026 -0.95061 D23 1.25114 -0.00126 0.00000 0.01083 0.00980 1.26094 D24 -2.96341 -0.00158 0.00000 0.01601 0.01547 -2.94795 D25 1.19421 -0.00064 0.00000 -0.01603 -0.01467 1.17954 D26 -2.88747 -0.00035 0.00000 -0.00580 -0.00462 -2.89209 D27 -0.81885 -0.00067 0.00000 -0.00063 0.00105 -0.81779 D28 -3.06268 0.00040 0.00000 -0.00144 -0.00132 -3.06401 D29 -0.86118 0.00070 0.00000 0.00880 0.00873 -0.85245 D30 1.20744 0.00038 0.00000 0.01397 0.01440 1.22184 D31 0.58231 -0.00477 0.00000 -0.03919 -0.03921 0.54310 D32 -2.64683 -0.00582 0.00000 -0.04792 -0.04780 -2.69462 D33 -3.08317 0.00359 0.00000 0.03317 0.03300 -3.05017 D34 -0.02912 0.00253 0.00000 0.02444 0.02442 -0.00471 D35 -1.02404 -0.00262 0.00000 -0.04627 -0.04637 -1.07041 D36 2.03001 -0.00367 0.00000 -0.05500 -0.05496 1.97505 D37 -0.44787 0.00363 0.00000 0.02161 0.02175 -0.42612 D38 -2.61262 0.00287 0.00000 0.02203 0.02211 -2.59051 D39 1.62419 0.00459 0.00000 0.03337 0.03340 1.65759 D40 -3.10105 -0.00309 0.00000 -0.04294 -0.04308 3.13905 D41 1.01738 -0.00385 0.00000 -0.04252 -0.04273 0.97466 D42 -1.02900 -0.00213 0.00000 -0.03119 -0.03144 -1.06043 D43 1.11644 0.00287 0.00000 0.03722 0.03741 1.15384 D44 -1.04831 0.00211 0.00000 0.03764 0.03776 -1.01055 D45 -3.09469 0.00384 0.00000 0.04897 0.04905 -3.04564 D46 -1.11998 0.00248 0.00000 -0.00320 -0.00323 -1.12321 D47 1.09417 0.00040 0.00000 0.00081 0.00023 1.09440 D48 3.07856 0.00617 0.00000 -0.00659 -0.00675 3.07181 D49 3.08311 -0.00145 0.00000 -0.02182 -0.02112 3.06199 D50 -0.98593 -0.00353 0.00000 -0.01781 -0.01766 -1.00359 D51 0.99846 0.00224 0.00000 -0.02520 -0.02464 0.97382 D52 1.03305 -0.00086 0.00000 -0.01370 -0.01354 1.01952 D53 -3.03598 -0.00295 0.00000 -0.00969 -0.01008 -3.04606 D54 -1.05159 0.00282 0.00000 -0.01709 -0.01706 -1.06865 D55 -0.14357 0.00092 0.00000 0.01461 0.01442 -0.12915 D56 2.01271 0.00156 0.00000 0.01384 0.01376 2.02647 D57 -2.22265 0.00211 0.00000 0.01082 0.01076 -2.21189 D58 -2.26785 -0.00085 0.00000 0.00669 0.00647 -2.26139 D59 -0.11157 -0.00021 0.00000 0.00592 0.00581 -0.10576 D60 1.93625 0.00034 0.00000 0.00290 0.00281 1.93906 D61 1.96786 -0.00095 0.00000 0.00831 0.00824 1.97610 D62 -2.15904 -0.00031 0.00000 0.00754 0.00758 -2.15146 D63 -0.11121 0.00024 0.00000 0.00452 0.00458 -0.10664 D64 -0.83253 0.00029 0.00000 0.02182 0.02140 -0.81114 D65 -0.09060 0.00092 0.00000 0.00243 0.00282 -0.08778 D66 -1.72962 0.00145 0.00000 -0.01309 -0.01298 -1.74260 D67 2.00471 -0.00466 0.00000 -0.05969 -0.05934 1.94537 D68 1.65120 -0.00294 0.00000 -0.00490 -0.00479 1.64642 D69 0.01219 -0.00241 0.00000 -0.02041 -0.02059 -0.00840 D70 -2.53667 -0.00852 0.00000 -0.06701 -0.06695 -2.60362 D71 -2.08418 0.00627 0.00000 0.06009 0.06043 -2.02374 D72 2.55999 0.00680 0.00000 0.04458 0.04463 2.60462 D73 0.01113 0.00069 0.00000 -0.00202 -0.00173 0.00941 D74 1.11925 -0.00177 0.00000 0.00177 0.00191 1.12117 D75 -2.05805 -0.00067 0.00000 0.01624 0.01645 -2.04160 D76 -0.52645 0.00609 0.00000 0.04036 0.04062 -0.48583 D77 2.57944 0.00719 0.00000 0.05483 0.05515 2.63458 D78 -3.12098 -0.00258 0.00000 -0.01794 -0.01831 -3.13929 D79 -0.01509 -0.00148 0.00000 -0.00347 -0.00378 -0.01887 D80 2.14297 0.00055 0.00000 0.02191 0.02172 2.16469 D81 -1.64091 0.00697 0.00000 0.06572 0.06616 -1.57476 D82 1.94037 0.00083 0.00000 0.00644 0.00703 1.94741 D83 -1.21727 0.00107 0.00000 0.00844 0.00903 -1.20824 D84 -0.00404 0.00036 0.00000 0.00711 0.00690 0.00286 D85 3.12150 0.00059 0.00000 0.00911 0.00890 3.13040 D86 -2.61260 -0.00472 0.00000 -0.03217 -0.03253 -2.64513 D87 0.51295 -0.00448 0.00000 -0.03018 -0.03054 0.48241 D88 0.01272 0.00160 0.00000 0.00778 0.00792 0.02064 D89 3.12551 0.00253 0.00000 0.01982 0.01986 -3.13781 D90 -0.00558 -0.00124 0.00000 -0.00915 -0.00913 -0.01471 D91 -3.13434 -0.00142 0.00000 -0.01077 -0.01075 3.13810 Item Value Threshold Converged? Maximum Force 0.032864 0.000450 NO RMS Force 0.005512 0.000300 NO Maximum Displacement 0.237424 0.001800 NO RMS Displacement 0.066249 0.001200 NO Predicted change in Energy=-1.206567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.695242 -0.138727 -0.072187 2 6 0 -3.601350 0.726245 1.000892 3 6 0 -2.591959 -1.820315 1.248797 4 6 0 -3.201871 -1.456519 0.068570 5 6 0 -3.668243 0.179530 2.389912 6 1 0 -3.170718 0.897829 3.095926 7 1 0 -4.752292 0.125335 2.680890 8 6 0 -3.018244 -1.196426 2.539957 9 1 0 -2.135054 -1.134927 3.231279 10 1 0 -3.775179 -1.880571 3.012723 11 1 0 -2.120527 -2.812698 1.359338 12 1 0 -3.852890 1.791485 0.886003 13 6 0 -0.862324 -0.077589 0.850719 14 1 0 -0.588332 -0.675791 -0.025326 15 6 0 -1.448227 1.184449 0.835437 16 1 0 -1.716586 1.772085 -0.054286 17 1 0 -3.228105 -2.143956 -0.788147 18 1 0 -4.044726 0.214101 -1.051634 19 6 0 -0.026992 -0.145702 2.092709 20 6 0 -0.975821 1.915602 2.053848 21 8 0 0.688084 -0.995228 2.594278 22 8 0 -0.111320 1.080101 2.777108 23 8 0 -1.169157 3.028639 2.510379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381481 0.000000 3 C 2.406235 2.750508 0.000000 4 C 1.414144 2.406920 1.377416 0.000000 5 C 2.482730 1.494238 2.541635 2.877983 0.000000 6 H 3.374391 2.145706 3.336938 3.835207 1.123361 7 H 2.960830 2.123242 3.240908 3.424950 1.123730 8 C 2.898335 2.530888 1.496012 2.491811 1.529138 9 H 3.786752 3.254015 2.146801 3.353245 2.187776 10 H 3.543598 3.297449 2.124871 3.029281 2.154842 11 H 3.417471 3.852977 1.104215 2.162084 3.522915 12 H 2.160718 1.100549 3.842742 3.411972 2.212291 13 C 2.980086 2.858490 2.487408 2.826072 3.210671 14 H 3.153335 3.478089 2.635877 2.729274 4.006344 15 C 2.761096 2.207547 3.241542 3.261604 2.890454 16 H 2.750746 2.399899 3.920413 3.555987 3.509886 17 H 2.179853 3.402650 2.158371 1.098737 3.961359 18 H 1.098154 2.161419 3.397258 2.180879 3.462249 19 C 4.259446 3.837758 3.177353 3.986883 3.667807 20 C 4.016907 3.068663 4.149348 4.501980 3.221183 21 O 5.201651 4.888926 3.640024 4.660873 4.516570 22 O 4.737987 3.931981 4.111171 4.829299 3.689533 23 O 4.804473 3.673572 5.208485 5.496453 3.791750 6 7 8 9 10 6 H 0.000000 7 H 1.808419 0.000000 8 C 2.172154 2.184911 0.000000 9 H 2.285392 2.956539 1.123270 0.000000 10 H 2.844610 2.255775 1.124506 1.814873 0.000000 11 H 4.229261 4.159894 2.193648 2.513820 2.518019 12 H 2.479463 2.608946 3.515651 4.124944 4.244169 13 C 3.364681 4.303784 2.958600 2.899116 4.050893 14 H 4.345942 5.030305 3.571584 3.634368 4.564782 15 C 2.856385 3.929919 3.322485 3.404599 4.421497 16 H 3.578080 4.405507 4.151682 4.406900 5.194829 17 H 4.933738 4.416678 3.466717 4.285871 3.849062 18 H 4.293439 3.800034 3.992840 4.879556 4.580317 19 C 3.460985 4.769474 3.201818 2.592071 4.231442 20 C 2.634267 4.226107 3.753999 3.469278 4.813188 21 O 4.327317 5.555255 3.712183 2.897481 4.569426 22 O 3.081361 4.739142 3.699869 3.034488 4.716457 23 O 2.981520 4.614879 4.612068 4.334505 5.580685 11 12 13 14 15 11 H 0.000000 12 H 4.942027 0.000000 13 C 3.053291 3.526779 0.000000 14 H 2.971749 4.192292 1.095614 0.000000 15 C 4.087009 2.480616 1.391495 2.222797 0.000000 16 H 4.814741 2.334163 2.229370 2.695531 1.099517 17 H 2.507117 4.322133 3.542975 3.115415 4.108804 18 H 4.321671 2.505869 3.719101 3.713742 3.353270 19 C 3.468947 4.454922 1.498319 2.254367 2.317315 20 C 4.914216 3.107539 2.330925 3.344910 1.497424 21 O 3.566030 5.595036 2.507155 2.931485 3.522548 22 O 4.604441 4.252258 2.369648 3.341307 2.359725 23 O 6.029197 3.372176 3.535148 4.526583 2.506860 16 17 18 19 20 16 H 0.000000 17 H 4.261293 0.000000 18 H 2.973593 2.509329 0.000000 19 C 3.337997 4.747576 5.114542 0.000000 20 C 2.239098 5.443320 4.685862 2.269528 0.000000 21 O 4.522759 5.300652 6.095461 1.218442 3.396112 22 O 3.327539 5.728870 5.557060 1.406452 1.403043 23 O 2.907940 6.471111 5.373868 3.399328 1.218463 21 22 23 21 O 0.000000 22 O 2.231472 0.000000 23 O 4.432595 2.233151 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 2.250707 -0.855310 -0.811300 2 6 0 1.327047 -1.434593 0.037094 3 6 0 1.735260 1.282415 0.165642 4 6 0 2.479492 0.537357 -0.722212 5 6 0 1.116838 -0.853066 1.397383 6 1 0 0.097452 -1.141570 1.770959 7 1 0 1.868645 -1.324042 2.087120 8 6 0 1.250402 0.669594 1.441344 9 1 0 0.269950 1.136895 1.727835 10 1 0 1.996801 0.922658 2.243441 11 1 0 1.828658 2.382183 0.198464 12 1 0 1.028813 -2.485995 -0.092592 13 6 0 -0.324691 0.622879 -1.062696 14 1 0 0.104204 1.180705 -1.902487 15 6 0 -0.502470 -0.755547 -0.994908 16 1 0 -0.247197 -1.488710 -1.773526 17 1 0 3.177713 1.021802 -1.418648 18 1 0 2.721689 -1.437983 -1.614176 19 6 0 -1.415918 1.235334 -0.238632 20 6 0 -1.707191 -1.013426 -0.143775 21 8 0 -1.733951 2.377474 0.042386 22 8 0 -2.233450 0.215780 0.281232 23 8 0 -2.295546 -2.015725 0.222129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2282054 0.7794682 0.6141044 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3742255703 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.455013209759E-01 A.U. after 14 cycles Convg = 0.5783D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000944497 0.015865090 0.010029649 2 6 -0.027509996 -0.012123126 -0.003411071 3 6 -0.027863977 -0.002402005 -0.001440989 4 6 0.012909234 -0.009185280 0.013459031 5 6 0.013304109 0.000836797 -0.003752744 6 1 -0.000785221 0.000383787 0.000813830 7 1 0.000118759 -0.000367258 -0.000398863 8 6 0.004476929 0.006418653 -0.007552930 9 1 -0.000697047 0.000180482 0.000490724 10 1 0.001721560 -0.002209958 0.000319351 11 1 0.006099928 0.005211396 -0.002483929 12 1 -0.001296684 0.000762366 0.000830355 13 6 0.017507725 0.023076239 -0.000867225 14 1 -0.009722391 -0.005422160 0.005670280 15 6 0.028106364 -0.008014362 -0.011633024 16 1 -0.005190747 -0.003792768 0.003680095 17 1 0.003417468 0.001497956 -0.002168019 18 1 0.002099043 0.000184570 -0.001579384 19 6 -0.007366962 -0.008405866 -0.004539280 20 6 -0.010536048 -0.003448119 0.001378819 21 8 0.001440528 -0.001158800 0.000994714 22 8 0.000521556 0.000598698 0.002404498 23 8 0.000190368 0.001513669 -0.000243888 ------------------------------------------------------------------- Cartesian Forces: Max 0.028106364 RMS 0.008704792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014827209 RMS 0.002951930 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01461 0.00033 0.00095 0.00148 0.00538 Eigenvalues --- 0.00645 0.00820 0.00854 0.01028 0.01153 Eigenvalues --- 0.01367 0.01577 0.01745 0.01835 0.02026 Eigenvalues --- 0.02188 0.02446 0.02663 0.03099 0.03277 Eigenvalues --- 0.03370 0.03548 0.03575 0.03713 0.03747 Eigenvalues --- 0.03898 0.04448 0.06921 0.07494 0.07698 Eigenvalues --- 0.07883 0.09522 0.11106 0.11329 0.11653 Eigenvalues --- 0.12521 0.14319 0.15510 0.16550 0.21715 Eigenvalues --- 0.27388 0.28193 0.29405 0.30382 0.31768 Eigenvalues --- 0.31839 0.31994 0.33713 0.34220 0.34957 Eigenvalues --- 0.35358 0.36497 0.36733 0.37420 0.38842 Eigenvalues --- 0.39523 0.42521 0.47327 0.49930 0.60006 Eigenvalues --- 0.63572 1.19726 1.205531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D80 D66 D68 1 0.62148 0.35813 -0.17189 0.15658 -0.13867 A9 A32 A31 R17 D72 1 -0.13618 -0.13349 0.12742 -0.12562 0.11839 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04771 -0.05643 0.00919 -0.01461 2 R2 -0.02643 0.03696 -0.00043 0.00033 3 R3 -0.00194 0.00054 0.00148 0.00095 4 R4 0.01476 -0.00151 -0.00121 0.00148 5 R5 0.00694 -0.00479 0.00509 0.00538 6 R6 -0.30397 0.35813 0.00594 0.00645 7 R7 0.04987 -0.04598 -0.00403 0.00820 8 R8 0.01285 -0.01359 0.00049 0.00854 9 R9 0.00531 -0.00037 -0.00310 0.01028 10 R10 -0.61503 0.62148 0.00512 0.01153 11 R11 -0.00207 0.00031 0.00228 0.01367 12 R12 -0.00094 -0.00087 0.00918 0.01577 13 R13 -0.00187 0.00053 0.01114 0.01745 14 R14 -0.00460 0.00183 -0.00962 0.01835 15 R15 -0.00126 -0.00181 -0.00658 0.02026 16 R16 -0.00171 0.00013 0.00383 0.02188 17 R17 0.13929 -0.12562 -0.00089 0.02446 18 R18 0.00942 0.00006 0.00319 0.02663 19 R19 0.05747 -0.08413 0.00272 0.03099 20 R20 0.00304 0.02129 0.00043 0.03277 21 R21 0.00569 -0.00329 0.00310 0.03370 22 R22 0.00322 0.00503 -0.00453 0.03548 23 R23 0.00072 -0.00426 0.00023 0.03575 24 R24 0.00086 -0.00773 -0.00085 0.03713 25 R25 0.00160 0.00434 -0.00150 0.03747 26 R26 0.00073 -0.00319 -0.00267 0.03898 27 A1 -0.01383 0.01515 0.00179 0.04448 28 A2 -0.00623 0.00804 0.00338 0.06921 29 A3 0.02157 -0.02260 -0.00017 0.07494 30 A4 -0.03424 0.01212 -0.00001 0.07698 31 A5 -0.01588 0.02822 0.00389 0.07883 32 A6 0.02073 0.01319 0.00124 0.09522 33 A7 0.00061 0.00361 0.00296 0.11106 34 A8 0.00132 0.00779 0.00195 0.11329 35 A9 0.10788 -0.13618 -0.00512 0.11653 36 A10 -0.03546 0.02029 0.00201 0.12521 37 A11 -0.01331 0.00473 -0.00013 0.14319 38 A12 0.08388 -0.06724 -0.00275 0.15510 39 A13 -0.00484 -0.00233 0.00573 0.16550 40 A14 0.06904 -0.07121 -0.00651 0.21715 41 A15 -0.03393 0.08898 -0.00280 0.27388 42 A16 -0.01321 0.01256 -0.00080 0.28193 43 A17 0.02085 -0.01893 0.00004 0.29405 44 A18 -0.00662 0.00731 -0.00111 0.30382 45 A19 -0.00266 -0.00321 0.00015 0.31768 46 A20 0.00389 -0.00582 -0.00188 0.31839 47 A21 -0.00685 0.01558 0.00186 0.31994 48 A22 0.00283 0.00028 0.00165 0.33713 49 A23 0.00334 -0.00331 -0.00040 0.34220 50 A24 -0.00006 -0.00430 -0.00121 0.34957 51 A25 -0.00919 0.00379 -0.00319 0.35358 52 A26 0.00167 0.00317 -0.00141 0.36497 53 A27 0.00031 -0.00134 0.00903 0.36733 54 A28 -0.00150 0.00221 0.00164 0.37420 55 A29 0.00775 -0.00757 0.00448 0.38842 56 A30 0.00167 -0.00080 -0.00248 0.39523 57 A31 -0.10708 0.12742 0.00171 0.42521 58 A32 0.09642 -0.13349 -0.00737 0.47327 59 A33 0.01400 0.04060 -0.01934 0.49930 60 A34 0.01951 0.01195 -0.00610 0.60006 61 A35 -0.05037 0.04471 -0.00802 0.63572 62 A36 -0.01536 -0.00871 -0.00044 1.19726 63 A37 -0.00688 0.01125 0.00238 1.20553 64 A38 0.03563 -0.08609 0.000001000.00000 65 A39 0.09497 -0.09278 0.000001000.00000 66 A40 -0.00645 0.08392 0.000001000.00000 67 A41 -0.04557 0.04395 0.000001000.00000 68 A42 -0.00926 0.01251 0.000001000.00000 69 A43 -0.01790 0.00335 0.000001000.00000 70 A44 -0.10105 0.09285 0.000001000.00000 71 A45 -0.00232 -0.00386 0.000001000.00000 72 A46 0.00323 -0.01084 0.000001000.00000 73 A47 -0.00093 0.01436 0.000001000.00000 74 A48 0.00420 -0.00729 0.000001000.00000 75 A49 -0.00251 0.00520 0.000001000.00000 76 A50 -0.00171 0.00218 0.000001000.00000 77 A51 0.00871 -0.00596 0.000001000.00000 78 D1 -0.12049 0.09549 0.000001000.00000 79 D2 0.01985 -0.02991 0.000001000.00000 80 D3 -0.11680 0.11699 0.000001000.00000 81 D4 -0.13698 0.09097 0.000001000.00000 82 D5 0.00336 -0.03443 0.000001000.00000 83 D6 -0.13329 0.11248 0.000001000.00000 84 D7 0.01539 -0.02019 0.000001000.00000 85 D8 0.00360 -0.03175 0.000001000.00000 86 D9 0.02988 -0.01369 0.000001000.00000 87 D10 0.01809 -0.02525 0.000001000.00000 88 D11 0.08470 -0.05762 0.000001000.00000 89 D12 0.08877 -0.06213 0.000001000.00000 90 D13 0.08705 -0.06168 0.000001000.00000 91 D14 -0.05280 0.06778 0.000001000.00000 92 D15 -0.04873 0.06327 0.000001000.00000 93 D16 -0.05045 0.06372 0.000001000.00000 94 D17 0.07119 -0.08277 0.000001000.00000 95 D18 0.07526 -0.08728 0.000001000.00000 96 D19 0.07354 -0.08683 0.000001000.00000 97 D20 -0.07599 0.05587 0.000001000.00000 98 D21 0.06765 -0.06738 0.000001000.00000 99 D22 -0.01186 0.01080 0.000001000.00000 100 D23 -0.03348 0.02690 0.000001000.00000 101 D24 -0.01677 0.00536 0.000001000.00000 102 D25 -0.04118 0.03000 0.000001000.00000 103 D26 -0.06279 0.04610 0.000001000.00000 104 D27 -0.04608 0.02455 0.000001000.00000 105 D28 -0.01632 0.00417 0.000001000.00000 106 D29 -0.03793 0.02027 0.000001000.00000 107 D30 -0.02122 -0.00127 0.000001000.00000 108 D31 0.12387 -0.08132 0.000001000.00000 109 D32 0.13732 -0.07110 0.000001000.00000 110 D33 -0.01490 -0.02368 0.000001000.00000 111 D34 -0.00144 -0.01346 0.000001000.00000 112 D35 -0.00449 0.04002 0.000001000.00000 113 D36 0.00897 0.05024 0.000001000.00000 114 D37 -0.14780 0.10807 0.000001000.00000 115 D38 -0.14046 0.09993 0.000001000.00000 116 D39 -0.14349 0.09994 0.000001000.00000 117 D40 -0.01623 0.05275 0.000001000.00000 118 D41 -0.00890 0.04461 0.000001000.00000 119 D42 -0.01193 0.04462 0.000001000.00000 120 D43 -0.01217 -0.01031 0.000001000.00000 121 D44 -0.00483 -0.01844 0.000001000.00000 122 D45 -0.00786 -0.01843 0.000001000.00000 123 D46 -0.02795 0.02250 0.000001000.00000 124 D47 -0.04144 0.02470 0.000001000.00000 125 D48 -0.03387 0.06002 0.000001000.00000 126 D49 0.00333 0.00572 0.000001000.00000 127 D50 -0.01016 0.00791 0.000001000.00000 128 D51 -0.00259 0.04323 0.000001000.00000 129 D52 -0.01366 0.01833 0.000001000.00000 130 D53 -0.02714 0.02052 0.000001000.00000 131 D54 -0.01957 0.05584 0.000001000.00000 132 D55 0.04250 -0.03669 0.000001000.00000 133 D56 0.03674 -0.02795 0.000001000.00000 134 D57 0.04239 -0.03208 0.000001000.00000 135 D58 0.04814 -0.04075 0.000001000.00000 136 D59 0.04238 -0.03201 0.000001000.00000 137 D60 0.04803 -0.03613 0.000001000.00000 138 D61 0.04279 -0.03668 0.000001000.00000 139 D62 0.03703 -0.02795 0.000001000.00000 140 D63 0.04269 -0.03207 0.000001000.00000 141 D64 0.03945 -0.06373 0.000001000.00000 142 D65 0.01900 -0.01517 0.000001000.00000 143 D66 -0.11649 0.15658 0.000001000.00000 144 D67 0.02453 0.04438 0.000001000.00000 145 D68 0.13414 -0.13867 0.000001000.00000 146 D69 -0.00136 0.03309 0.000001000.00000 147 D70 0.13967 -0.07911 0.000001000.00000 148 D71 -0.00656 -0.05336 0.000001000.00000 149 D72 -0.14206 0.11839 0.000001000.00000 150 D73 -0.00103 0.00619 0.000001000.00000 151 D74 -0.01944 -0.04703 0.000001000.00000 152 D75 -0.02114 -0.06814 0.000001000.00000 153 D76 -0.14080 0.10574 0.000001000.00000 154 D77 -0.14250 0.08463 0.000001000.00000 155 D78 0.00208 0.00809 0.000001000.00000 156 D79 0.00037 -0.01302 0.000001000.00000 157 D80 0.11584 -0.17189 0.000001000.00000 158 D81 -0.03751 -0.04479 0.000001000.00000 159 D82 0.03514 -0.05120 0.000001000.00000 160 D83 0.03279 -0.04353 0.000001000.00000 161 D84 0.00136 0.00245 0.000001000.00000 162 D85 -0.00099 0.01012 0.000001000.00000 163 D86 0.13916 -0.11341 0.000001000.00000 164 D87 0.13681 -0.10574 0.000001000.00000 165 D88 0.00068 0.01428 0.000001000.00000 166 D89 -0.00071 -0.00271 0.000001000.00000 167 D90 -0.00120 -0.01064 0.000001000.00000 168 D91 0.00070 -0.01681 0.000001000.00000 RFO step: Lambda0=4.431918666D-03 Lambda=-1.82857598D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.05721172 RMS(Int)= 0.00110279 Iteration 2 RMS(Cart)= 0.00155543 RMS(Int)= 0.00034385 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00034385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 -0.01398 0.00000 -0.00482 -0.00465 2.60597 R2 2.67234 0.00696 0.00000 0.00531 0.00564 2.67799 R3 2.07521 0.00080 0.00000 0.00101 0.00101 2.07622 R4 2.82370 -0.00545 0.00000 -0.00530 -0.00501 2.81869 R5 2.07974 -0.00128 0.00000 -0.00062 -0.00046 2.07928 R6 4.17166 0.00785 0.00000 0.02387 0.02409 4.19575 R7 2.60294 -0.01483 0.00000 -0.00352 -0.00336 2.59958 R8 2.82705 -0.00709 0.00000 -0.00352 -0.00369 2.82337 R9 2.08666 -0.00233 0.00000 -0.00273 -0.00273 2.08393 R10 4.70052 -0.00017 0.00000 -0.20509 -0.20543 4.49509 R11 2.07631 0.00067 0.00000 0.00080 0.00080 2.07711 R12 2.12284 0.00041 0.00000 0.00134 0.00134 2.12419 R13 2.12354 -0.00020 0.00000 0.00126 0.00126 2.12481 R14 2.88965 -0.00382 0.00000 -0.00427 -0.00412 2.88553 R15 2.12267 -0.00024 0.00000 0.00190 0.00190 2.12457 R16 2.12501 0.00032 0.00000 0.00106 0.00106 2.12607 R17 4.41093 0.00491 0.00000 0.12521 0.12509 4.53602 R18 2.07041 -0.00400 0.00000 -0.00451 -0.00451 2.06590 R19 2.62954 -0.01109 0.00000 0.00079 0.00045 2.63000 R20 2.83141 -0.00533 0.00000 -0.00968 -0.00937 2.82204 R21 2.07779 -0.00291 0.00000 -0.00682 -0.00710 2.07069 R22 2.82972 -0.00236 0.00000 -0.00423 -0.00445 2.82527 R23 2.30252 0.00206 0.00000 0.00123 0.00123 2.30375 R24 2.65781 0.00200 0.00000 0.00453 0.00458 2.66239 R25 2.65137 0.00202 0.00000 0.00400 0.00373 2.65509 R26 2.30256 0.00126 0.00000 0.00092 0.00092 2.30349 A1 2.07423 -0.00129 0.00000 -0.00307 -0.00264 2.07159 A2 2.10977 0.00129 0.00000 0.00404 0.00371 2.11348 A3 2.09348 -0.00012 0.00000 -0.00311 -0.00339 2.09009 A4 2.08281 0.00239 0.00000 0.00999 0.00866 2.09147 A5 2.10530 -0.00107 0.00000 -0.00105 -0.00058 2.10472 A6 1.70927 -0.00226 0.00000 -0.04185 -0.04152 1.66775 A7 2.02746 0.00027 0.00000 0.00055 0.00099 2.02845 A8 1.76122 -0.00319 0.00000 -0.03508 -0.03520 1.72602 A9 1.58499 0.00125 0.00000 0.05398 0.05392 1.63892 A10 2.09809 0.00212 0.00000 0.00561 0.00475 2.10284 A11 2.10853 -0.00091 0.00000 0.00293 0.00221 2.11074 A12 1.55652 0.00016 0.00000 0.01819 0.01811 1.57464 A13 1.99331 0.00102 0.00000 0.01128 0.01157 2.00488 A14 1.61489 -0.00085 0.00000 0.02876 0.02891 1.64381 A15 1.92710 -0.00421 0.00000 -0.09249 -0.09268 1.83441 A16 2.07818 0.00030 0.00000 -0.00167 -0.00121 2.07696 A17 2.09104 -0.00073 0.00000 -0.00263 -0.00291 2.08813 A18 2.10997 0.00038 0.00000 0.00286 0.00257 2.11254 A19 1.90758 0.00086 0.00000 0.00372 0.00343 1.91101 A20 1.87710 -0.00065 0.00000 -0.00237 -0.00252 1.87458 A21 1.98386 -0.00012 0.00000 0.00055 0.00123 1.98508 A22 1.87062 -0.00018 0.00000 -0.00256 -0.00244 1.86817 A23 1.90227 0.00047 0.00000 0.00463 0.00458 1.90684 A24 1.91905 -0.00040 0.00000 -0.00425 -0.00461 1.91444 A25 1.99511 0.00004 0.00000 0.00018 0.00028 1.99539 A26 1.90707 0.00029 0.00000 0.00023 0.00025 1.90731 A27 1.87647 -0.00106 0.00000 -0.00229 -0.00240 1.87408 A28 1.92341 0.00015 0.00000 -0.00149 -0.00143 1.92198 A29 1.87819 0.00110 0.00000 0.00995 0.00982 1.88801 A30 1.87949 -0.00058 0.00000 -0.00697 -0.00695 1.87254 A31 1.39471 -0.00094 0.00000 -0.04610 -0.04577 1.34894 A32 1.49003 -0.00151 0.00000 0.02389 0.02421 1.51424 A33 1.92240 -0.00134 0.00000 -0.02525 -0.02576 1.89664 A34 1.79585 -0.00474 0.00000 -0.04349 -0.04354 1.75231 A35 2.20398 0.00006 0.00000 0.00385 0.00378 2.20776 A36 2.09273 -0.00103 0.00000 0.01190 0.01191 2.10464 A37 1.85989 0.00460 0.00000 0.00606 0.00519 1.86507 A38 1.79426 0.00158 0.00000 0.04362 0.04336 1.83762 A39 1.50428 -0.00194 0.00000 0.00064 0.00064 1.50492 A40 1.92630 -0.00428 0.00000 -0.08193 -0.08179 1.84451 A41 2.20978 0.00100 0.00000 0.00562 0.00506 2.21484 A42 1.87662 0.00023 0.00000 -0.00249 -0.00163 1.87499 A43 2.06515 0.00122 0.00000 0.01434 0.01341 2.07856 A44 1.47249 0.00277 0.00000 0.00566 0.00513 1.47762 A45 2.34635 0.00137 0.00000 0.00574 0.00548 2.35183 A46 1.90744 -0.00202 0.00000 -0.00311 -0.00269 1.90474 A47 2.02923 0.00066 0.00000 -0.00236 -0.00262 2.02661 A48 1.89976 -0.00062 0.00000 -0.00016 -0.00050 1.89927 A49 2.34736 -0.00016 0.00000 0.00182 0.00198 2.34935 A50 2.03599 0.00078 0.00000 -0.00162 -0.00145 2.03453 A51 1.88084 -0.00222 0.00000 -0.00035 -0.00046 1.88038 D1 -0.54185 0.00302 0.00000 0.00194 0.00214 -0.53971 D2 3.00118 -0.00155 0.00000 -0.02514 -0.02487 2.97631 D3 1.33107 -0.00145 0.00000 -0.06309 -0.06293 1.26814 D4 2.71442 0.00430 0.00000 0.02355 0.02363 2.73805 D5 -0.02573 -0.00028 0.00000 -0.00353 -0.00338 -0.02911 D6 -1.69585 -0.00017 0.00000 -0.04148 -0.04144 -1.73728 D7 -0.04819 0.00062 0.00000 0.01689 0.01694 -0.03125 D8 -3.09471 0.00127 0.00000 0.03379 0.03365 -3.06107 D9 2.97982 -0.00055 0.00000 -0.00404 -0.00378 2.97604 D10 -0.06670 0.00009 0.00000 0.01287 0.01293 -0.05378 D11 2.73817 -0.00227 0.00000 -0.01415 -0.01410 2.72407 D12 -1.51981 -0.00239 0.00000 -0.01652 -0.01657 -1.53638 D13 0.60887 -0.00343 0.00000 -0.02324 -0.02342 0.58546 D14 -0.78742 0.00177 0.00000 0.01126 0.01131 -0.77611 D15 1.23778 0.00166 0.00000 0.00890 0.00884 1.24662 D16 -2.91672 0.00061 0.00000 0.00217 0.00200 -2.91472 D17 0.89441 0.00162 0.00000 0.05493 0.05476 0.94917 D18 2.91962 0.00151 0.00000 0.05256 0.05229 2.97191 D19 -1.23488 0.00046 0.00000 0.04584 0.04544 -1.18944 D20 -1.37278 0.00084 0.00000 0.00726 0.00740 -1.36537 D21 2.15810 -0.00408 0.00000 -0.02110 -0.02039 2.13771 D22 -0.95061 -0.00117 0.00000 -0.00524 -0.00623 -0.95685 D23 1.26094 -0.00046 0.00000 0.00446 0.00375 1.26470 D24 -2.94795 -0.00045 0.00000 0.00959 0.00959 -2.93835 D25 1.17954 -0.00027 0.00000 -0.01785 -0.01743 1.16211 D26 -2.89209 0.00044 0.00000 -0.00814 -0.00744 -2.89953 D27 -0.81779 0.00045 0.00000 -0.00301 -0.00160 -0.81940 D28 -3.06401 -0.00007 0.00000 -0.00921 -0.00948 -3.07349 D29 -0.85245 0.00064 0.00000 0.00049 0.00051 -0.85194 D30 1.22184 0.00064 0.00000 0.00562 0.00635 1.22819 D31 0.54310 -0.00362 0.00000 -0.01422 -0.01424 0.52886 D32 -2.69462 -0.00434 0.00000 -0.03163 -0.03150 -2.72613 D33 -3.05017 0.00237 0.00000 0.03943 0.03932 -3.01084 D34 -0.00471 0.00166 0.00000 0.02202 0.02207 0.01736 D35 -1.07041 -0.00276 0.00000 -0.05816 -0.05854 -1.12896 D36 1.97505 -0.00347 0.00000 -0.07556 -0.07580 1.89924 D37 -0.42612 0.00261 0.00000 -0.00934 -0.00926 -0.43538 D38 -2.59051 0.00216 0.00000 -0.00769 -0.00778 -2.59829 D39 1.65759 0.00328 0.00000 0.00170 0.00162 1.65920 D40 3.13905 -0.00251 0.00000 -0.05770 -0.05757 3.08148 D41 0.97466 -0.00296 0.00000 -0.05605 -0.05609 0.91857 D42 -1.06043 -0.00184 0.00000 -0.04667 -0.04670 -1.10713 D43 1.15384 0.00241 0.00000 0.02877 0.02912 1.18296 D44 -1.01055 0.00196 0.00000 0.03042 0.03061 -0.97995 D45 -3.04564 0.00308 0.00000 0.03980 0.04000 -3.00564 D46 -1.12321 0.00115 0.00000 -0.01169 -0.01176 -1.13497 D47 1.09440 0.00038 0.00000 -0.00245 -0.00293 1.09147 D48 3.07181 0.00272 0.00000 -0.02748 -0.02699 3.04481 D49 3.06199 -0.00097 0.00000 -0.01834 -0.01851 3.04347 D50 -1.00359 -0.00175 0.00000 -0.00910 -0.00969 -1.01327 D51 0.97382 0.00059 0.00000 -0.03413 -0.03375 0.94007 D52 1.01952 -0.00071 0.00000 -0.02120 -0.02093 0.99859 D53 -3.04606 -0.00148 0.00000 -0.01196 -0.01210 -3.05816 D54 -1.06865 0.00086 0.00000 -0.03699 -0.03616 -1.10482 D55 -0.12915 0.00083 0.00000 0.02639 0.02628 -0.10287 D56 2.02647 0.00136 0.00000 0.02566 0.02570 2.05217 D57 -2.21189 0.00138 0.00000 0.02224 0.02224 -2.18964 D58 -2.26139 -0.00055 0.00000 0.01782 0.01762 -2.24377 D59 -0.10576 -0.00002 0.00000 0.01709 0.01703 -0.08874 D60 1.93906 0.00000 0.00000 0.01367 0.01358 1.95264 D61 1.97610 -0.00038 0.00000 0.02064 0.02055 1.99665 D62 -2.15146 0.00015 0.00000 0.01991 0.01996 -2.13150 D63 -0.10664 0.00017 0.00000 0.01648 0.01651 -0.09013 D64 -0.81114 0.00004 0.00000 0.01703 0.01667 -0.79447 D65 -0.08778 0.00061 0.00000 0.00788 0.00824 -0.07955 D66 -1.74260 0.00158 0.00000 -0.02793 -0.02792 -1.77052 D67 1.94537 -0.00338 0.00000 -0.06510 -0.06484 1.88053 D68 1.64642 -0.00246 0.00000 0.02135 0.02152 1.66794 D69 -0.00840 -0.00148 0.00000 -0.01446 -0.01464 -0.02304 D70 -2.60362 -0.00644 0.00000 -0.05163 -0.05156 -2.65517 D71 -2.02374 0.00439 0.00000 0.06683 0.06712 -1.95662 D72 2.60462 0.00537 0.00000 0.03102 0.03096 2.63558 D73 0.00941 0.00040 0.00000 -0.00615 -0.00596 0.00345 D74 1.12117 -0.00034 0.00000 0.02926 0.02920 1.15037 D75 -2.04160 0.00068 0.00000 0.04669 0.04663 -1.99497 D76 -0.48583 0.00447 0.00000 0.02348 0.02366 -0.46217 D77 2.63458 0.00548 0.00000 0.04091 0.04109 2.67568 D78 -3.13929 -0.00210 0.00000 -0.01574 -0.01590 3.12800 D79 -0.01887 -0.00108 0.00000 0.00170 0.00154 -0.01734 D80 2.16469 -0.00035 0.00000 0.04398 0.04378 2.20847 D81 -1.57476 0.00482 0.00000 0.07981 0.08009 -1.49467 D82 1.94741 0.00033 0.00000 0.01894 0.01948 1.96688 D83 -1.20824 0.00063 0.00000 0.02273 0.02325 -1.18499 D84 0.00286 0.00043 0.00000 0.00884 0.00864 0.01150 D85 3.13040 0.00073 0.00000 0.01263 0.01241 -3.14037 D86 -2.64513 -0.00401 0.00000 -0.02214 -0.02233 -2.66746 D87 0.48241 -0.00371 0.00000 -0.01834 -0.01855 0.46386 D88 0.02064 0.00128 0.00000 0.00380 0.00385 0.02449 D89 -3.13781 0.00211 0.00000 0.01780 0.01775 -3.12006 D90 -0.01471 -0.00107 0.00000 -0.00763 -0.00755 -0.02226 D91 3.13810 -0.00130 0.00000 -0.01069 -0.01058 3.12751 Item Value Threshold Converged? Maximum Force 0.014827 0.000450 NO RMS Force 0.002952 0.000300 NO Maximum Displacement 0.225840 0.001800 NO RMS Displacement 0.057978 0.001200 NO Predicted change in Energy=-6.032694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.717812 -0.115245 -0.063320 2 6 0 -3.631381 0.752726 1.004787 3 6 0 -2.542723 -1.757177 1.245939 4 6 0 -3.172031 -1.416123 0.071193 5 6 0 -3.643693 0.218961 2.397545 6 1 0 -3.143827 0.954144 3.085422 7 1 0 -4.718370 0.144478 2.719715 8 6 0 -2.968383 -1.143143 2.539768 9 1 0 -2.079469 -1.064598 3.223624 10 1 0 -3.699921 -1.848875 3.022030 11 1 0 -2.001018 -2.712896 1.342149 12 1 0 -3.901591 1.812933 0.888058 13 6 0 -0.859083 -0.129850 0.827171 14 1 0 -0.577485 -0.734424 -0.039051 15 6 0 -1.452698 1.128656 0.800495 16 1 0 -1.710815 1.715658 -0.088040 17 1 0 -3.163912 -2.094340 -0.793742 18 1 0 -4.082375 0.224519 -1.042487 19 6 0 -0.080172 -0.214502 2.098490 20 6 0 -1.046726 1.841851 2.050204 21 8 0 0.607010 -1.070617 2.628615 22 8 0 -0.203533 1.002472 2.797555 23 8 0 -1.277070 2.942341 2.521063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379020 0.000000 3 C 2.406436 2.746442 0.000000 4 C 1.417129 2.405517 1.375636 0.000000 5 C 2.484561 1.491587 2.538396 2.882340 0.000000 6 H 3.374556 2.146467 3.331110 3.834651 1.124070 7 H 2.968814 2.119549 3.243725 3.441121 1.124399 8 C 2.897290 2.527856 1.494061 2.491958 1.526957 9 H 3.793342 3.261033 2.146046 3.354860 2.185572 10 H 3.539093 3.292764 2.121796 3.028759 2.160807 11 H 3.416213 3.844793 1.102769 2.160606 3.522503 12 H 2.157954 1.100308 3.836703 3.409741 2.210387 13 C 2.994247 2.914811 2.378698 2.752404 3.215866 14 H 3.200879 3.553519 2.561129 2.684872 4.030828 15 C 2.724740 2.220297 3.116826 3.156563 2.859820 16 H 2.716773 2.410411 3.812106 3.459561 3.486295 17 H 2.181086 3.399856 2.158669 1.099161 3.970625 18 H 1.098687 2.161882 3.396254 2.181906 3.467895 19 C 4.232694 3.839635 3.028340 3.887598 3.602222 20 C 3.928346 2.993247 3.979680 4.364379 3.081989 21 O 5.182985 4.891355 3.507702 4.576126 4.448019 22 O 4.667338 3.876406 3.936367 4.700493 3.550858 23 O 4.688825 3.554755 5.031231 5.346863 3.610118 6 7 8 9 10 6 H 0.000000 7 H 1.807896 0.000000 8 C 2.174198 2.180092 0.000000 9 H 2.286324 2.946114 1.124277 0.000000 10 H 2.858352 2.258780 1.125069 1.811517 0.000000 11 H 4.218080 4.176874 2.198684 2.502597 2.540631 12 H 2.477929 2.608801 3.512465 4.129792 4.243035 13 C 3.390398 4.307096 2.899811 2.847119 3.980303 14 H 4.381747 5.052741 3.540305 3.606941 4.512408 15 C 2.848028 3.913646 3.237815 3.327876 4.341764 16 H 3.564308 4.404258 4.081617 4.339683 5.131761 17 H 4.933718 4.446687 3.472074 4.286679 3.861046 18 H 4.295680 3.816420 3.992998 4.886017 4.578813 19 C 3.424289 4.693364 3.065757 2.446585 4.077583 20 C 2.501507 4.100036 3.583662 3.300139 4.648155 21 O 4.286853 5.463005 3.577232 2.751588 4.394327 22 O 2.954747 4.596299 3.509204 2.823729 4.517222 23 O 2.784997 4.439600 4.421772 4.146443 5.392302 11 12 13 14 15 11 H 0.000000 12 H 4.929655 0.000000 13 C 2.870774 3.610397 0.000000 14 H 2.801519 4.289317 1.093228 0.000000 15 C 3.918107 2.544205 1.391735 2.223039 0.000000 16 H 4.662804 2.400360 2.229116 2.699951 1.095760 17 H 2.509375 4.317337 3.434940 3.018035 3.982153 18 H 4.318210 2.506541 3.743102 3.769710 3.336053 19 C 3.240937 4.492091 1.493359 2.255376 2.317906 20 C 4.707200 3.082478 2.327794 3.349979 1.495069 21 O 3.339743 5.627777 2.505927 2.938110 3.524374 22 O 4.376427 4.240124 2.365230 3.347085 2.358936 23 O 5.821996 3.290953 3.533035 4.534556 2.506123 16 17 18 19 20 16 H 0.000000 17 H 4.138307 0.000000 18 H 2.959521 2.506502 0.000000 19 C 3.341471 4.626905 5.106477 0.000000 20 C 2.242549 5.297556 4.625545 2.272696 0.000000 21 O 4.529443 5.194265 6.094645 1.219091 3.398804 22 O 3.332745 5.590304 5.513306 1.408877 1.405014 23 O 2.915528 6.317931 5.287266 3.402468 1.218952 21 22 23 21 O 0.000000 22 O 2.232312 0.000000 23 O 4.434541 2.234283 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 2.293076 -0.765380 -0.753979 2 6 0 1.381141 -1.409848 0.055176 3 6 0 1.572083 1.326526 0.192084 4 6 0 2.402540 0.644835 -0.666993 5 6 0 1.050780 -0.846458 1.396178 6 1 0 0.034453 -1.206296 1.714188 7 1 0 1.793036 -1.265779 2.129321 8 6 0 1.083336 0.679311 1.446859 9 1 0 0.063301 1.079790 1.698142 10 1 0 1.777523 0.988140 2.276624 11 1 0 1.543166 2.428903 0.197181 12 1 0 1.157901 -2.477149 -0.092171 13 6 0 -0.316710 0.662878 -1.092532 14 1 0 0.101522 1.264519 -1.903862 15 6 0 -0.414490 -0.724956 -1.056738 16 1 0 -0.107593 -1.426575 -1.840470 17 1 0 3.068460 1.181984 -1.357049 18 1 0 2.834403 -1.306700 -1.542047 19 6 0 -1.422137 1.197049 -0.242347 20 6 0 -1.582597 -1.069358 -0.189475 21 8 0 -1.792577 2.311991 0.083016 22 8 0 -2.174152 0.120288 0.267547 23 8 0 -2.101811 -2.110833 0.173280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220817 0.8241325 0.6403378 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.9114463183 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.508232213649E-01 A.U. after 15 cycles Convg = 0.5471D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000805906 0.007395132 0.006623245 2 6 -0.020906122 -0.008968091 -0.001827963 3 6 -0.020132225 -0.003092416 0.000698961 4 6 0.006525905 -0.003280307 0.007464342 5 6 0.009102702 0.000386042 -0.002444127 6 1 -0.000877295 0.000073119 0.000727119 7 1 0.000066364 -0.000204749 -0.000086111 8 6 0.002854550 0.003725985 -0.005078638 9 1 -0.001211387 -0.000031018 0.000796935 10 1 0.001193101 -0.001257299 0.000245362 11 1 0.004012337 0.003588073 -0.001545602 12 1 -0.000611263 0.001004324 0.000805969 13 6 0.012593111 0.018095311 -0.001903336 14 1 -0.006450829 -0.004250480 0.003510375 15 6 0.022734449 -0.004684533 -0.007876343 16 1 -0.004318175 -0.002553560 0.001800283 17 1 0.002520666 0.001393497 -0.001515584 18 1 0.001523070 0.000073083 -0.000984983 19 6 -0.004377410 -0.005516376 -0.001448975 20 6 -0.006706954 -0.002243905 0.000339838 21 8 0.001367287 -0.000527392 0.000200043 22 8 0.000009725 -0.000261284 0.001558014 23 8 0.000282486 0.001136842 -0.000058823 ------------------------------------------------------------------- Cartesian Forces: Max 0.022734449 RMS 0.006178335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008817734 RMS 0.001925454 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 --- -0.00947 0.00032 0.00074 0.00160 0.00454 Eigenvalues --- 0.00664 0.00796 0.00861 0.01070 0.01241 Eigenvalues --- 0.01364 0.01566 0.01773 0.01923 0.02040 Eigenvalues --- 0.02256 0.02506 0.02749 0.03124 0.03277 Eigenvalues --- 0.03399 0.03571 0.03619 0.03708 0.03783 Eigenvalues --- 0.04048 0.04413 0.06909 0.07497 0.07698 Eigenvalues --- 0.07808 0.09521 0.11097 0.11306 0.11610 Eigenvalues --- 0.12480 0.14296 0.15466 0.16536 0.21688 Eigenvalues --- 0.27342 0.28138 0.29382 0.30374 0.31750 Eigenvalues --- 0.31814 0.31940 0.33689 0.34192 0.34949 Eigenvalues --- 0.35350 0.36488 0.36722 0.37393 0.38817 Eigenvalues --- 0.39492 0.42516 0.47282 0.49933 0.59925 Eigenvalues --- 0.63623 1.19726 1.205501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D80 D66 D72 1 0.51748 0.39360 -0.17753 0.16259 0.15725 D86 D87 D68 A32 A9 1 -0.15207 -0.13894 -0.13601 -0.13579 -0.13205 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05045 -0.05578 0.01121 -0.00947 2 R2 -0.02748 0.04251 -0.00096 0.00032 3 R3 -0.00217 0.00063 0.00357 0.00074 4 R4 0.01571 0.00005 0.00088 0.00160 5 R5 0.00885 -0.01016 0.00641 0.00454 6 R6 -0.31671 0.39360 -0.00218 0.00664 7 R7 0.05412 -0.04365 -0.00305 0.00796 8 R8 0.01394 -0.00983 0.00105 0.00861 9 R9 0.00595 -0.00140 -0.00222 0.01070 10 R10 -0.59195 0.51748 -0.00146 0.01241 11 R11 -0.00229 0.00021 0.00089 0.01364 12 R12 -0.00118 0.00062 0.00435 0.01566 13 R13 -0.00213 -0.00013 0.00275 0.01773 14 R14 -0.00490 0.00372 0.00516 0.01923 15 R15 -0.00155 0.00007 -0.00480 0.02040 16 R16 -0.00198 -0.00056 0.00400 0.02256 17 R17 0.12018 -0.10927 -0.00145 0.02506 18 R18 0.01054 -0.00064 -0.00290 0.02749 19 R19 0.05815 -0.07730 0.00164 0.03124 20 R20 0.00406 0.02091 0.00017 0.03277 21 R21 0.00647 -0.00436 -0.00140 0.03399 22 R22 0.00343 0.00395 -0.00102 0.03571 23 R23 0.00058 -0.00418 -0.00241 0.03619 24 R24 0.00175 -0.00888 -0.00068 0.03708 25 R25 0.00260 0.00429 0.00110 0.03783 26 R26 0.00062 -0.00342 -0.00322 0.04048 27 A1 -0.01446 0.01850 0.00124 0.04413 28 A2 -0.00656 0.00775 0.00224 0.06909 29 A3 0.02339 -0.02636 0.00042 0.07497 30 A4 -0.03544 0.01362 0.00049 0.07698 31 A5 -0.01396 0.03438 0.00252 0.07808 32 A6 0.02651 0.01762 0.00114 0.09521 33 A7 0.00023 0.00823 0.00141 0.11097 34 A8 0.00745 -0.04275 0.00133 0.11306 35 A9 0.10285 -0.13205 -0.00328 0.11610 36 A10 -0.03795 0.02248 0.00061 0.12480 37 A11 -0.01014 0.01067 -0.00026 0.14296 38 A12 0.08270 -0.03817 -0.00204 0.15466 39 A13 -0.00297 -0.00470 0.00338 0.16536 40 A14 0.06737 -0.09981 -0.00401 0.21688 41 A15 -0.02046 0.06470 -0.00146 0.27342 42 A16 -0.01249 0.01499 -0.00023 0.28138 43 A17 0.02179 -0.02154 -0.00017 0.29382 44 A18 -0.00769 0.00706 -0.00021 0.30374 45 A19 -0.00316 -0.01109 0.00044 0.31750 46 A20 0.00413 -0.00201 -0.00116 0.31814 47 A21 -0.00691 0.02041 0.00086 0.31940 48 A22 0.00333 0.00274 0.00106 0.33689 49 A23 0.00270 -0.00563 -0.00043 0.34192 50 A24 0.00050 -0.00527 -0.00025 0.34949 51 A25 -0.00900 0.00545 -0.00159 0.35350 52 A26 0.00107 -0.00408 -0.00084 0.36488 53 A27 0.00094 0.00002 0.00514 0.36722 54 A28 -0.00159 0.00267 0.00030 0.37393 55 A29 0.00674 -0.00654 0.00306 0.38817 56 A30 0.00268 0.00226 -0.00118 0.39492 57 A31 -0.10045 0.12411 0.00129 0.42516 58 A32 0.09481 -0.13579 -0.00447 0.47282 59 A33 0.01607 0.04966 -0.00958 0.49933 60 A34 0.02884 -0.01738 -0.00561 0.59925 61 A35 -0.05025 0.04767 -0.00612 0.63623 62 A36 -0.01352 -0.00219 -0.00010 1.19726 63 A37 -0.00717 0.00895 0.00161 1.20550 64 A38 0.03088 -0.08319 0.000001000.00000 65 A39 0.09800 -0.10437 0.000001000.00000 66 A40 0.00483 0.05147 0.000001000.00000 67 A41 -0.05001 0.05709 0.000001000.00000 68 A42 -0.00813 0.01204 0.000001000.00000 69 A43 -0.01415 0.00690 0.000001000.00000 70 A44 -0.10588 0.10860 0.000001000.00000 71 A45 -0.00256 -0.00463 0.000001000.00000 72 A46 0.00245 -0.00870 0.000001000.00000 73 A47 0.00010 0.01329 0.000001000.00000 74 A48 0.00295 -0.00646 0.000001000.00000 75 A49 -0.00215 0.00550 0.000001000.00000 76 A50 -0.00082 0.00106 0.000001000.00000 77 A51 0.00992 -0.00618 0.000001000.00000 78 D1 -0.12460 0.11632 0.000001000.00000 79 D2 0.02654 -0.05824 0.000001000.00000 80 D3 -0.10803 0.08005 0.000001000.00000 81 D4 -0.14643 0.11935 0.000001000.00000 82 D5 0.00472 -0.05521 0.000001000.00000 83 D6 -0.12985 0.08308 0.000001000.00000 84 D7 0.01306 -0.02409 0.000001000.00000 85 D8 -0.00259 -0.02965 0.000001000.00000 86 D9 0.03224 -0.02440 0.000001000.00000 87 D10 0.01659 -0.02996 0.000001000.00000 88 D11 0.08994 -0.07821 0.000001000.00000 89 D12 0.09448 -0.08184 0.000001000.00000 90 D13 0.09364 -0.07691 0.000001000.00000 91 D14 -0.05735 0.09437 0.000001000.00000 92 D15 -0.05281 0.09074 0.000001000.00000 93 D16 -0.05365 0.09567 0.000001000.00000 94 D17 0.06376 -0.07648 0.000001000.00000 95 D18 0.06831 -0.08011 0.000001000.00000 96 D19 0.06746 -0.07518 0.000001000.00000 97 D20 -0.07728 0.04083 0.000001000.00000 98 D21 0.07588 -0.12855 0.000001000.00000 99 D22 -0.01153 0.02424 0.000001000.00000 100 D23 -0.03114 0.04283 0.000001000.00000 101 D24 -0.01759 0.02448 0.000001000.00000 102 D25 -0.04017 0.03364 0.000001000.00000 103 D26 -0.05978 0.05223 0.000001000.00000 104 D27 -0.04622 0.03388 0.000001000.00000 105 D28 -0.01702 0.00742 0.000001000.00000 106 D29 -0.03663 0.02601 0.000001000.00000 107 D30 -0.02307 0.00766 0.000001000.00000 108 D31 0.12884 -0.09780 0.000001000.00000 109 D32 0.14666 -0.09404 0.000001000.00000 110 D33 -0.02221 -0.01504 0.000001000.00000 111 D34 -0.00439 -0.01128 0.000001000.00000 112 D35 0.00378 0.03948 0.000001000.00000 113 D36 0.02159 0.04324 0.000001000.00000 114 D37 -0.15028 0.12856 0.000001000.00000 115 D38 -0.14250 0.12427 0.000001000.00000 116 D39 -0.14673 0.12372 0.000001000.00000 117 D40 -0.00695 0.04766 0.000001000.00000 118 D41 0.00083 0.04337 0.000001000.00000 119 D42 -0.00339 0.04282 0.000001000.00000 120 D43 -0.01786 0.02720 0.000001000.00000 121 D44 -0.01008 0.02292 0.000001000.00000 122 D45 -0.01430 0.02236 0.000001000.00000 123 D46 -0.02418 0.00242 0.000001000.00000 124 D47 -0.03874 0.01092 0.000001000.00000 125 D48 -0.02869 0.02979 0.000001000.00000 126 D49 0.00348 -0.01205 0.000001000.00000 127 D50 -0.01108 -0.00355 0.000001000.00000 128 D51 -0.00102 0.01531 0.000001000.00000 129 D52 -0.01182 0.01266 0.000001000.00000 130 D53 -0.02638 0.02117 0.000001000.00000 131 D54 -0.01632 0.04003 0.000001000.00000 132 D55 0.03961 -0.04131 0.000001000.00000 133 D56 0.03314 -0.04059 0.000001000.00000 134 D57 0.03937 -0.04017 0.000001000.00000 135 D58 0.04651 -0.03696 0.000001000.00000 136 D59 0.04004 -0.03624 0.000001000.00000 137 D60 0.04627 -0.03582 0.000001000.00000 138 D61 0.04063 -0.03397 0.000001000.00000 139 D62 0.03416 -0.03325 0.000001000.00000 140 D63 0.04039 -0.03284 0.000001000.00000 141 D64 0.03862 -0.06020 0.000001000.00000 142 D65 0.01989 -0.01816 0.000001000.00000 143 D66 -0.11388 0.16259 0.000001000.00000 144 D67 0.03585 0.00759 0.000001000.00000 145 D68 0.13531 -0.13601 0.000001000.00000 146 D69 0.00154 0.04475 0.000001000.00000 147 D70 0.15127 -0.11025 0.000001000.00000 148 D71 -0.01652 -0.02350 0.000001000.00000 149 D72 -0.15029 0.15725 0.000001000.00000 150 D73 -0.00056 0.00225 0.000001000.00000 151 D74 -0.02282 -0.04496 0.000001000.00000 152 D75 -0.02641 -0.05991 0.000001000.00000 153 D76 -0.14918 0.12617 0.000001000.00000 154 D77 -0.15277 0.11121 0.000001000.00000 155 D78 0.00422 0.00531 0.000001000.00000 156 D79 0.00063 -0.00964 0.000001000.00000 157 D80 0.11080 -0.17753 0.000001000.00000 158 D81 -0.05446 -0.00302 0.000001000.00000 159 D82 0.03400 -0.06001 0.000001000.00000 160 D83 0.03063 -0.04688 0.000001000.00000 161 D84 0.00032 0.00577 0.000001000.00000 162 D85 -0.00304 0.01891 0.000001000.00000 163 D86 0.14879 -0.15207 0.000001000.00000 164 D87 0.14543 -0.13894 0.000001000.00000 165 D88 -0.00020 0.01299 0.000001000.00000 166 D89 -0.00304 0.00113 0.000001000.00000 167 D90 -0.00012 -0.01167 0.000001000.00000 168 D91 0.00257 -0.02217 0.000001000.00000 RFO step: Lambda0=7.433485178D-03 Lambda=-1.01797124D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.05016418 RMS(Int)= 0.00121349 Iteration 2 RMS(Cart)= 0.00138375 RMS(Int)= 0.00057832 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00057832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60597 -0.00882 0.00000 0.00588 0.00603 2.61200 R2 2.67799 0.00151 0.00000 -0.00860 -0.00864 2.66934 R3 2.07622 0.00040 0.00000 0.00060 0.00060 2.07681 R4 2.81869 -0.00279 0.00000 -0.00437 -0.00458 2.81411 R5 2.07928 -0.00048 0.00000 0.00329 0.00387 2.08315 R6 4.19575 0.00761 0.00000 -0.02081 -0.02087 4.17489 R7 2.59958 -0.00860 0.00000 0.00351 0.00331 2.60288 R8 2.82337 -0.00463 0.00000 -0.00131 -0.00084 2.82253 R9 2.08393 -0.00127 0.00000 -0.00111 -0.00111 2.08282 R10 4.49509 0.00303 0.00000 -0.16331 -0.16315 4.33194 R11 2.07711 0.00035 0.00000 0.00043 0.00043 2.07754 R12 2.12419 0.00010 0.00000 -0.00048 -0.00048 2.12371 R13 2.12481 -0.00007 0.00000 0.00199 0.00199 2.12680 R14 2.88553 -0.00289 0.00000 -0.00214 -0.00181 2.88372 R15 2.12457 -0.00048 0.00000 0.00010 0.00010 2.12467 R16 2.12607 0.00012 0.00000 0.00126 0.00126 2.12733 R17 4.53602 0.00391 0.00000 0.14007 0.13958 4.67560 R18 2.06590 -0.00209 0.00000 -0.00199 -0.00199 2.06391 R19 2.63000 -0.00786 0.00000 0.00749 0.00707 2.63706 R20 2.82204 -0.00230 0.00000 -0.00596 -0.00581 2.81623 R21 2.07069 -0.00158 0.00000 -0.00294 -0.00291 2.06778 R22 2.82527 -0.00129 0.00000 -0.00329 -0.00350 2.82177 R23 2.30375 0.00123 0.00000 0.00135 0.00135 2.30510 R24 2.66239 0.00072 0.00000 0.00237 0.00255 2.66495 R25 2.65509 0.00147 0.00000 0.00166 0.00164 2.65673 R26 2.30349 0.00095 0.00000 0.00132 0.00132 2.30480 A1 2.07159 -0.00050 0.00000 -0.00421 -0.00417 2.06742 A2 2.11348 0.00071 0.00000 -0.00005 -0.00009 2.11339 A3 2.09009 -0.00030 0.00000 0.00203 0.00189 2.09198 A4 2.09147 0.00127 0.00000 0.00169 0.00175 2.09322 A5 2.10472 -0.00049 0.00000 -0.00377 -0.00268 2.10203 A6 1.66775 -0.00180 0.00000 -0.06344 -0.06293 1.60482 A7 2.02845 0.00019 0.00000 -0.00588 -0.00730 2.02114 A8 1.72602 -0.00114 0.00000 0.02927 0.02833 1.75435 A9 1.63892 0.00026 0.00000 0.05884 0.05910 1.69802 A10 2.10284 0.00145 0.00000 -0.00363 -0.00421 2.09863 A11 2.11074 -0.00059 0.00000 -0.00656 -0.00885 2.10189 A12 1.57464 -0.00055 0.00000 -0.01365 -0.01440 1.56024 A13 2.00488 0.00035 0.00000 0.01734 0.01996 2.02484 A14 1.64381 0.00051 0.00000 0.08919 0.08982 1.73362 A15 1.83441 -0.00299 0.00000 -0.09333 -0.09426 1.74015 A16 2.07696 0.00032 0.00000 -0.00569 -0.00602 2.07095 A17 2.08813 -0.00064 0.00000 0.00311 0.00323 2.09136 A18 2.11254 0.00026 0.00000 0.00069 0.00073 2.11327 A19 1.91101 0.00085 0.00000 0.01065 0.01080 1.92181 A20 1.87458 -0.00052 0.00000 -0.00489 -0.00461 1.86997 A21 1.98508 -0.00006 0.00000 -0.00454 -0.00538 1.97970 A22 1.86817 -0.00026 0.00000 -0.00568 -0.00577 1.86241 A23 1.90684 0.00021 0.00000 0.00855 0.00881 1.91565 A24 1.91444 -0.00025 0.00000 -0.00448 -0.00432 1.91012 A25 1.99539 -0.00044 0.00000 -0.00195 -0.00202 1.99337 A26 1.90731 0.00076 0.00000 0.00792 0.00802 1.91533 A27 1.87408 -0.00053 0.00000 -0.00248 -0.00253 1.87154 A28 1.92198 -0.00004 0.00000 -0.00239 -0.00241 1.91956 A29 1.88801 0.00087 0.00000 0.00838 0.00844 1.89645 A30 1.87254 -0.00066 0.00000 -0.01017 -0.01016 1.86238 A31 1.34894 -0.00011 0.00000 -0.05517 -0.05465 1.29429 A32 1.51424 -0.00106 0.00000 0.04638 0.04680 1.56104 A33 1.89664 -0.00121 0.00000 -0.04440 -0.04493 1.85171 A34 1.75231 -0.00262 0.00000 -0.01073 -0.01113 1.74118 A35 2.20776 0.00020 0.00000 -0.00134 -0.00076 2.20700 A36 2.10464 -0.00103 0.00000 0.00171 0.00170 2.10634 A37 1.86507 0.00300 0.00000 0.00177 0.00126 1.86633 A38 1.83762 0.00070 0.00000 0.05353 0.05324 1.89086 A39 1.50492 -0.00158 0.00000 0.01811 0.01822 1.52313 A40 1.84451 -0.00232 0.00000 -0.06821 -0.06790 1.77661 A41 2.21484 0.00091 0.00000 -0.00765 -0.00861 2.20623 A42 1.87499 0.00013 0.00000 -0.00239 -0.00169 1.87330 A43 2.07856 0.00058 0.00000 0.00475 0.00494 2.08350 A44 1.47762 0.00212 0.00000 -0.01859 -0.01881 1.45881 A45 2.35183 0.00079 0.00000 0.00267 0.00258 2.35441 A46 1.90474 -0.00142 0.00000 -0.00034 -0.00019 1.90456 A47 2.02661 0.00063 0.00000 -0.00230 -0.00239 2.02421 A48 1.89927 -0.00029 0.00000 0.00113 0.00075 1.90002 A49 2.34935 -0.00002 0.00000 0.00107 0.00126 2.35060 A50 2.03453 0.00031 0.00000 -0.00219 -0.00201 2.03252 A51 1.88038 -0.00143 0.00000 -0.00013 -0.00013 1.88025 D1 -0.53971 0.00189 0.00000 -0.03416 -0.03414 -0.57385 D2 2.97631 -0.00112 0.00000 -0.00844 -0.00811 2.96820 D3 1.26814 -0.00025 0.00000 -0.03821 -0.03876 1.22937 D4 2.73805 0.00271 0.00000 -0.01555 -0.01563 2.72242 D5 -0.02911 -0.00031 0.00000 0.01018 0.01041 -0.01870 D6 -1.73728 0.00057 0.00000 -0.01960 -0.02025 -1.75754 D7 -0.03125 0.00046 0.00000 0.02827 0.02789 -0.00336 D8 -3.06107 0.00097 0.00000 0.04717 0.04688 -3.01418 D9 2.97604 -0.00027 0.00000 0.00976 0.00946 2.98550 D10 -0.05378 0.00025 0.00000 0.02866 0.02846 -0.02532 D11 2.72407 -0.00138 0.00000 0.00873 0.00854 2.73261 D12 -1.53638 -0.00152 0.00000 0.00489 0.00479 -1.53159 D13 0.58546 -0.00224 0.00000 -0.00714 -0.00725 0.57821 D14 -0.77611 0.00136 0.00000 -0.01555 -0.01548 -0.79159 D15 1.24662 0.00121 0.00000 -0.01939 -0.01923 1.22740 D16 -2.91472 0.00049 0.00000 -0.03142 -0.03127 -2.94600 D17 0.94917 0.00111 0.00000 0.06541 0.06529 1.01446 D18 2.97191 0.00096 0.00000 0.06157 0.06155 3.03345 D19 -1.18944 0.00024 0.00000 0.04954 0.04950 -1.13994 D20 -1.36537 0.00124 0.00000 0.03778 0.03742 -1.32795 D21 2.13771 -0.00191 0.00000 0.06106 0.06061 2.19832 D22 -0.95685 -0.00082 0.00000 -0.02458 -0.02617 -0.98302 D23 1.26470 -0.00025 0.00000 -0.02055 -0.02063 1.24407 D24 -2.93835 -0.00029 0.00000 -0.01599 -0.01589 -2.95425 D25 1.16211 -0.00018 0.00000 -0.03210 -0.03435 1.12776 D26 -2.89953 0.00039 0.00000 -0.02807 -0.02881 -2.92834 D27 -0.81940 0.00035 0.00000 -0.02351 -0.02407 -0.84347 D28 -3.07349 -0.00011 0.00000 -0.02107 -0.02177 -3.09526 D29 -0.85194 0.00046 0.00000 -0.01705 -0.01623 -0.86817 D30 1.22819 0.00042 0.00000 -0.01249 -0.01150 1.21669 D31 0.52886 -0.00201 0.00000 0.01641 0.01627 0.54512 D32 -2.72613 -0.00259 0.00000 -0.00261 -0.00282 -2.72894 D33 -3.01084 0.00165 0.00000 0.04131 0.04143 -2.96941 D34 0.01736 0.00106 0.00000 0.02229 0.02235 0.03971 D35 -1.12896 -0.00235 0.00000 -0.07894 -0.07923 -1.20819 D36 1.89924 -0.00294 0.00000 -0.09796 -0.09831 1.80093 D37 -0.43538 0.00153 0.00000 -0.05584 -0.05582 -0.49119 D38 -2.59829 0.00131 0.00000 -0.05746 -0.05743 -2.65572 D39 1.65920 0.00197 0.00000 -0.04823 -0.04821 1.61100 D40 3.08148 -0.00169 0.00000 -0.07445 -0.07394 3.00754 D41 0.91857 -0.00191 0.00000 -0.07606 -0.07556 0.84301 D42 -1.10713 -0.00125 0.00000 -0.06684 -0.06633 -1.17346 D43 1.18296 0.00134 0.00000 -0.01923 -0.01987 1.16309 D44 -0.97995 0.00111 0.00000 -0.02085 -0.02149 -1.00143 D45 -3.00564 0.00178 0.00000 -0.01162 -0.01226 -3.01790 D46 -1.13497 0.00073 0.00000 0.00145 0.00097 -1.13400 D47 1.09147 0.00031 0.00000 0.00940 0.00847 1.09994 D48 3.04481 0.00208 0.00000 -0.00817 -0.00877 3.03604 D49 3.04347 -0.00070 0.00000 0.00203 0.00123 3.04471 D50 -1.01327 -0.00112 0.00000 0.00998 0.00874 -1.00454 D51 0.94007 0.00064 0.00000 -0.00759 -0.00851 0.93156 D52 0.99859 -0.00059 0.00000 -0.02614 -0.02422 0.97437 D53 -3.05816 -0.00101 0.00000 -0.01820 -0.01672 -3.07488 D54 -1.10482 0.00076 0.00000 -0.03576 -0.03397 -1.13878 D55 -0.10287 0.00066 0.00000 0.04824 0.04808 -0.05479 D56 2.05217 0.00131 0.00000 0.05540 0.05530 2.10747 D57 -2.18964 0.00100 0.00000 0.04671 0.04661 -2.14303 D58 -2.24377 -0.00055 0.00000 0.03123 0.03121 -2.21256 D59 -0.08874 0.00010 0.00000 0.03839 0.03843 -0.05031 D60 1.95264 -0.00021 0.00000 0.02970 0.02974 1.98238 D61 1.99665 -0.00022 0.00000 0.03571 0.03558 2.03223 D62 -2.13150 0.00043 0.00000 0.04287 0.04280 -2.08871 D63 -0.09013 0.00012 0.00000 0.03417 0.03411 -0.05602 D64 -0.79447 -0.00026 0.00000 0.00973 0.01031 -0.78416 D65 -0.07955 0.00036 0.00000 0.01496 0.01486 -0.06469 D66 -1.77052 0.00153 0.00000 -0.04809 -0.04806 -1.81858 D67 1.88053 -0.00190 0.00000 -0.03902 -0.03919 1.84134 D68 1.66794 -0.00194 0.00000 0.04004 0.04005 1.70799 D69 -0.02304 -0.00077 0.00000 -0.02301 -0.02287 -0.04590 D70 -2.65517 -0.00420 0.00000 -0.01394 -0.01400 -2.66917 D71 -1.95662 0.00250 0.00000 0.04523 0.04533 -1.91130 D72 2.63558 0.00368 0.00000 -0.01781 -0.01759 2.61800 D73 0.00345 0.00024 0.00000 -0.00874 -0.00872 -0.00527 D74 1.15037 0.00022 0.00000 0.05145 0.05180 1.20217 D75 -1.99497 0.00072 0.00000 0.06016 0.06070 -1.93426 D76 -0.46217 0.00326 0.00000 0.00279 0.00283 -0.45934 D77 2.67568 0.00375 0.00000 0.01150 0.01174 2.68742 D78 3.12800 -0.00118 0.00000 -0.00102 -0.00126 3.12674 D79 -0.01734 -0.00069 0.00000 0.00769 0.00765 -0.00969 D80 2.20847 -0.00082 0.00000 0.07396 0.07279 2.28126 D81 -1.49467 0.00287 0.00000 0.06160 0.06067 -1.43400 D82 1.96688 0.00008 0.00000 0.03592 0.03610 2.00298 D83 -1.18499 0.00034 0.00000 0.03665 0.03669 -1.14830 D84 0.01150 0.00028 0.00000 0.00716 0.00715 0.01865 D85 -3.14037 0.00054 0.00000 0.00789 0.00774 -3.13264 D86 -2.66746 -0.00296 0.00000 0.01944 0.01976 -2.64770 D87 0.46386 -0.00270 0.00000 0.02017 0.02035 0.48421 D88 0.02449 0.00082 0.00000 -0.00318 -0.00313 0.02136 D89 -3.12006 0.00121 0.00000 0.00372 0.00390 -3.11616 D90 -0.02226 -0.00069 0.00000 -0.00225 -0.00229 -0.02455 D91 3.12751 -0.00089 0.00000 -0.00285 -0.00277 3.12474 Item Value Threshold Converged? Maximum Force 0.008818 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 0.193870 0.001800 NO RMS Displacement 0.050112 0.001200 NO Predicted change in Energy=-1.194324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.709254 -0.085105 -0.036814 2 6 0 -3.635781 0.778251 1.040094 3 6 0 -2.502166 -1.696543 1.268864 4 6 0 -3.123901 -1.364848 0.085388 5 6 0 -3.659760 0.238822 2.427916 6 1 0 -3.179051 0.968607 3.134526 7 1 0 -4.739891 0.156474 2.733177 8 6 0 -2.989099 -1.125499 2.560258 9 1 0 -2.139078 -1.066258 3.293789 10 1 0 -3.734472 -1.853368 2.986765 11 1 0 -1.898426 -2.615612 1.343792 12 1 0 -3.932595 1.834227 0.930543 13 6 0 -0.846174 -0.184018 0.794643 14 1 0 -0.554208 -0.789676 -0.066041 15 6 0 -1.463809 1.066767 0.757063 16 1 0 -1.710250 1.642695 -0.140097 17 1 0 -3.062210 -2.023994 -0.792320 18 1 0 -4.079181 0.256397 -1.013716 19 6 0 -0.073203 -0.248345 2.067170 20 6 0 -1.085954 1.787281 2.009174 21 8 0 0.626411 -1.088529 2.608054 22 8 0 -0.229297 0.967437 2.764487 23 8 0 -1.345725 2.881787 2.480468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382213 0.000000 3 C 2.399706 2.731671 0.000000 4 C 1.412555 2.401325 1.377387 0.000000 5 C 2.486418 1.489164 2.535560 2.889004 0.000000 6 H 3.383610 2.152088 3.322935 3.839961 1.123817 7 H 2.965370 2.114756 3.253505 3.454942 1.125454 8 C 2.888914 2.520587 1.493617 2.490069 1.525999 9 H 3.810647 3.274367 2.151607 3.369403 2.182990 10 H 3.502773 3.274857 2.119989 3.004902 2.166830 11 H 3.404209 3.824780 1.102181 2.156336 3.524970 12 H 2.160902 1.102354 3.824517 3.406223 2.204968 13 C 2.983007 2.961100 2.292363 2.661849 3.280646 14 H 3.232892 3.630155 2.529609 2.637627 4.113646 15 C 2.645576 2.209255 2.995999 3.019901 2.880875 16 H 2.644235 2.418219 3.709827 3.330850 3.516552 17 H 2.179162 3.396955 2.160868 1.099386 3.980870 18 H 1.099003 2.164965 3.392805 2.179225 3.467140 19 C 4.204077 3.847174 2.938440 3.805364 3.637425 20 C 3.817539 2.908415 3.832852 4.217831 3.032746 21 O 5.176889 4.910158 3.457037 4.528249 4.490609 22 O 4.589688 3.822756 3.807836 4.582124 3.523101 23 O 4.552518 3.426937 4.875085 5.189627 3.513229 6 7 8 9 10 6 H 0.000000 7 H 1.804678 0.000000 8 C 2.179712 2.176838 0.000000 9 H 2.290761 2.928069 1.124328 0.000000 10 H 2.879908 2.261556 1.125737 1.805295 0.000000 11 H 4.206347 4.205801 2.211288 2.502179 2.579038 12 H 2.484887 2.591538 3.508010 4.149030 4.226779 13 C 3.499416 4.362898 2.931878 2.948844 3.991791 14 H 4.497220 5.123549 3.597070 3.725153 4.534880 15 C 2.933261 3.932730 3.222429 3.382419 4.319105 16 H 3.651701 4.432073 4.073115 4.394757 5.108541 17 H 4.938566 4.471932 3.471659 4.297175 3.842204 18 H 4.304113 3.806012 3.983868 4.905917 4.535833 19 C 3.502358 4.731322 3.084636 2.537994 4.102029 20 C 2.513504 4.066321 3.522775 3.301817 4.607023 21 O 4.357812 5.510252 3.616014 2.849325 4.443613 22 O 2.972874 4.583023 3.469668 2.839602 4.504732 23 O 2.729310 4.360224 4.331903 4.108280 5.327677 11 12 13 14 15 11 H 0.000000 12 H 4.910162 0.000000 13 C 2.705818 3.690227 0.000000 14 H 2.669943 4.392214 1.092173 0.000000 15 C 3.754072 2.591137 1.395474 2.225141 0.000000 16 H 4.513371 2.474221 2.226487 2.694132 1.094222 17 H 2.503473 4.314128 3.288582 2.888095 3.808972 18 H 4.308361 2.508223 3.730477 3.797077 3.260756 19 C 3.075494 4.530335 1.490285 2.252774 2.319415 20 C 4.526402 3.044505 2.327789 3.351116 1.493217 21 O 3.210162 5.669310 2.505017 2.938359 3.527108 22 O 4.200311 4.222451 2.363615 3.347373 2.358737 23 O 5.640825 3.192419 3.534221 4.537714 2.505667 16 17 18 19 20 16 H 0.000000 17 H 3.962044 0.000000 18 H 2.880428 2.506677 0.000000 19 C 3.335863 4.501530 5.078827 0.000000 20 C 2.242769 5.126380 4.521159 2.274380 0.000000 21 O 4.524589 5.103289 6.088402 1.219805 3.400167 22 O 3.329535 5.442879 5.440773 1.410228 1.405882 23 O 2.921572 6.141998 5.154976 3.404094 1.219649 21 22 23 21 O 0.000000 22 O 2.232421 0.000000 23 O 4.434976 2.234237 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 2.292254 -0.614239 -0.775697 2 6 0 1.442838 -1.343980 0.034540 3 6 0 1.404246 1.381226 0.218361 4 6 0 2.271379 0.794693 -0.676766 5 6 0 1.102412 -0.844204 1.395401 6 1 0 0.126004 -1.284432 1.735682 7 1 0 1.893157 -1.229271 2.097607 8 6 0 1.041130 0.677928 1.485015 9 1 0 0.017889 1.002239 1.819547 10 1 0 1.764328 1.021527 2.276348 11 1 0 1.244438 2.471711 0.207987 12 1 0 1.311225 -2.426634 -0.125847 13 6 0 -0.356866 0.720153 -1.091752 14 1 0 0.001321 1.378043 -1.886564 15 6 0 -0.333078 -0.675109 -1.096629 16 1 0 0.011092 -1.315931 -1.914075 17 1 0 2.846430 1.401553 -1.390689 18 1 0 2.863785 -1.097888 -1.580211 19 6 0 -1.491037 1.131868 -0.217056 20 6 0 -1.447442 -1.142093 -0.219237 21 8 0 -1.953640 2.200155 0.147205 22 8 0 -2.135498 -0.021052 0.277100 23 8 0 -1.865197 -2.233900 0.128585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2102514 0.8509865 0.6596692 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7436248209 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509922434243E-01 A.U. after 16 cycles Convg = 0.2770D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264141 0.002751076 0.003213138 2 6 -0.016122783 -0.004707258 -0.001675599 3 6 -0.011786340 -0.004539387 0.002693805 4 6 0.000077365 -0.000879705 0.001598102 5 6 0.006722949 -0.001333926 -0.001362106 6 1 0.000031004 0.000058542 -0.000082853 7 1 0.000146882 -0.000140961 0.000144634 8 6 0.003731122 0.002162841 -0.002800463 9 1 -0.000059371 0.000318237 -0.000410250 10 1 0.000678234 -0.000604509 -0.000161771 11 1 0.001952437 0.002069311 0.000606730 12 1 0.001167565 0.000288922 0.000363763 13 6 0.007925538 0.012478884 -0.000153304 14 1 -0.004050412 -0.003208339 0.002184927 15 6 0.016669307 0.001405338 -0.004628183 16 1 -0.003439837 -0.001494192 0.000889352 17 1 0.001619033 0.001110196 -0.000977803 18 1 0.001191011 0.000178118 -0.000657015 19 6 -0.003547181 -0.004488206 0.001115676 20 6 -0.003904774 -0.001086270 -0.000558046 21 8 0.000821847 -0.000022805 -0.000439351 22 8 -0.000255211 -0.001051131 0.001025242 23 8 0.000167474 0.000735225 0.000071376 ------------------------------------------------------------------- Cartesian Forces: Max 0.016669307 RMS 0.004147142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005264218 RMS 0.001265405 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 --- -0.01132 0.00034 0.00063 0.00161 0.00640 Eigenvalues --- 0.00688 0.00821 0.00986 0.01223 0.01262 Eigenvalues --- 0.01519 0.01727 0.01863 0.01876 0.02235 Eigenvalues --- 0.02469 0.02672 0.02767 0.03113 0.03280 Eigenvalues --- 0.03400 0.03583 0.03617 0.03714 0.03777 Eigenvalues --- 0.04064 0.04386 0.06906 0.07499 0.07690 Eigenvalues --- 0.07785 0.09545 0.11088 0.11278 0.11566 Eigenvalues --- 0.12418 0.14264 0.15410 0.16527 0.21672 Eigenvalues --- 0.27370 0.28099 0.29350 0.30364 0.31658 Eigenvalues --- 0.31792 0.31905 0.33650 0.34151 0.34960 Eigenvalues --- 0.35336 0.36478 0.36711 0.37384 0.38817 Eigenvalues --- 0.39470 0.42515 0.47201 0.50030 0.59717 Eigenvalues --- 0.63643 1.19729 1.205461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D68 D66 D80 1 0.51537 0.39918 -0.16579 0.15896 -0.15825 D86 D87 R17 A44 A39 1 -0.14272 -0.14093 -0.14039 0.14006 -0.13744 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 -0.05524 0.00852 -0.01132 2 R2 -0.02861 0.03985 0.00185 0.00034 3 R3 -0.00246 0.00050 0.00276 0.00063 4 R4 0.01795 -0.00344 0.00046 0.00161 5 R5 0.01068 -0.00936 -0.00299 0.00640 6 R6 -0.33314 0.39918 0.00070 0.00688 7 R7 0.05838 -0.05651 -0.00176 0.00821 8 R8 0.01640 0.00072 0.00069 0.00986 9 R9 0.00667 -0.00149 0.00050 0.01223 10 R10 -0.57117 0.51537 0.00303 0.01262 11 R11 -0.00258 0.00068 0.00455 0.01519 12 R12 -0.00123 -0.00013 -0.00256 0.01727 13 R13 -0.00262 0.00030 0.00313 0.01863 14 R14 -0.00335 0.01070 -0.00318 0.01876 15 R15 -0.00168 0.00029 0.00229 0.02235 16 R16 -0.00241 -0.00079 -0.00024 0.02469 17 R17 0.09298 -0.14039 -0.00153 0.02672 18 R18 0.01185 -0.00138 0.00176 0.02767 19 R19 0.06039 -0.07723 -0.00143 0.03113 20 R20 0.00533 0.02096 0.00040 0.03280 21 R21 0.00791 -0.00254 0.00144 0.03400 22 R22 0.00450 0.00592 -0.00079 0.03583 23 R23 0.00037 -0.00365 -0.00198 0.03617 24 R24 0.00148 -0.00921 0.00002 0.03714 25 R25 0.00283 0.00056 0.00067 0.03777 26 R26 0.00043 -0.00323 -0.00352 0.04064 27 A1 -0.01503 0.02179 0.00056 0.04386 28 A2 -0.00653 0.00642 0.00101 0.06906 29 A3 0.02521 -0.02887 0.00022 0.07499 30 A4 -0.03915 0.01698 0.00005 0.07690 31 A5 -0.01227 0.03512 0.00028 0.07785 32 A6 0.04062 -0.04789 -0.00073 0.09545 33 A7 -0.00380 0.00780 0.00013 0.11088 34 A8 0.00620 0.01362 0.00078 0.11278 35 A9 0.09546 -0.11938 -0.00180 0.11566 36 A10 -0.04348 0.02501 -0.00066 0.12418 37 A11 -0.00547 -0.01092 -0.00060 0.14264 38 A12 0.08846 -0.09679 -0.00106 0.15410 39 A13 -0.00364 0.01349 0.00250 0.16527 40 A14 0.05685 -0.03006 -0.00322 0.21672 41 A15 -0.00203 0.05164 -0.00345 0.27370 42 A16 -0.01203 0.01550 0.00052 0.28099 43 A17 0.02311 -0.02100 -0.00069 0.29350 44 A18 -0.00847 0.00788 0.00008 0.30364 45 A19 -0.00453 -0.00345 0.00116 0.31658 46 A20 0.00542 -0.00417 -0.00051 0.31792 47 A21 -0.00777 0.01360 -0.00040 0.31905 48 A22 0.00428 0.00059 0.00063 0.33650 49 A23 0.00179 -0.00474 -0.00019 0.34151 50 A24 0.00166 -0.00252 -0.00171 0.34960 51 A25 -0.00990 0.00952 -0.00042 0.35336 52 A26 -0.00055 -0.00252 -0.00101 0.36478 53 A27 0.00223 -0.00016 0.00285 0.36711 54 A28 -0.00093 -0.00262 -0.00166 0.37384 55 A29 0.00593 -0.00296 0.00033 0.38817 56 A30 0.00437 -0.00193 -0.00017 0.39470 57 A31 -0.09132 0.10901 0.00114 0.42515 58 A32 0.09180 -0.12989 -0.00355 0.47201 59 A33 0.02152 0.02172 -0.00208 0.50030 60 A34 0.03670 0.01156 -0.00227 0.59717 61 A35 -0.05138 0.05073 -0.00215 0.63643 62 A36 -0.01615 -0.00481 0.00037 1.19729 63 A37 -0.00724 0.00599 0.00082 1.20546 64 A38 0.02275 -0.05525 0.000001000.00000 65 A39 0.10182 -0.13744 0.000001000.00000 66 A40 0.01903 0.06259 0.000001000.00000 67 A41 -0.05610 0.07202 0.000001000.00000 68 A42 -0.00871 0.01216 0.000001000.00000 69 A43 -0.01292 -0.00975 0.000001000.00000 70 A44 -0.10960 0.14006 0.000001000.00000 71 A45 -0.00306 -0.00504 0.000001000.00000 72 A46 0.00222 -0.00515 0.000001000.00000 73 A47 0.00086 0.01023 0.000001000.00000 74 A48 0.00303 -0.00488 0.000001000.00000 75 A49 -0.00256 0.00268 0.000001000.00000 76 A50 -0.00050 0.00222 0.000001000.00000 77 A51 0.01071 -0.00856 0.000001000.00000 78 D1 -0.12587 0.10515 0.000001000.00000 79 D2 0.03327 -0.06826 0.000001000.00000 80 D3 -0.10098 0.09523 0.000001000.00000 81 D4 -0.15497 0.11257 0.000001000.00000 82 D5 0.00417 -0.06084 0.000001000.00000 83 D6 -0.13009 0.10265 0.000001000.00000 84 D7 0.00785 -0.01169 0.000001000.00000 85 D8 -0.01380 -0.03270 0.000001000.00000 86 D9 0.03375 -0.01587 0.000001000.00000 87 D10 0.01209 -0.03688 0.000001000.00000 88 D11 0.09364 -0.07533 0.000001000.00000 89 D12 0.09938 -0.07874 0.000001000.00000 90 D13 0.10038 -0.07636 0.000001000.00000 91 D14 -0.05980 0.09631 0.000001000.00000 92 D15 -0.05407 0.09291 0.000001000.00000 93 D16 -0.05307 0.09528 0.000001000.00000 94 D17 0.05239 -0.03148 0.000001000.00000 95 D18 0.05812 -0.03489 0.000001000.00000 96 D19 0.05913 -0.03251 0.000001000.00000 97 D20 -0.08752 0.11018 0.000001000.00000 98 D21 0.07305 -0.05809 0.000001000.00000 99 D22 -0.00989 0.02610 0.000001000.00000 100 D23 -0.02669 0.04003 0.000001000.00000 101 D24 -0.01705 0.00475 0.000001000.00000 102 D25 -0.03958 0.03427 0.000001000.00000 103 D26 -0.05639 0.04820 0.000001000.00000 104 D27 -0.04674 0.01292 0.000001000.00000 105 D28 -0.01546 0.01250 0.000001000.00000 106 D29 -0.03227 0.02644 0.000001000.00000 107 D30 -0.02262 -0.00884 0.000001000.00000 108 D31 0.13195 -0.10639 0.000001000.00000 109 D32 0.15633 -0.08734 0.000001000.00000 110 D33 -0.03197 -0.01801 0.000001000.00000 111 D34 -0.00759 0.00104 0.000001000.00000 112 D35 0.01785 -0.01671 0.000001000.00000 113 D36 0.04223 0.00235 0.000001000.00000 114 D37 -0.14756 0.12950 0.000001000.00000 115 D38 -0.13861 0.12792 0.000001000.00000 116 D39 -0.14470 0.13159 0.000001000.00000 117 D40 0.00929 0.05006 0.000001000.00000 118 D41 0.01825 0.04849 0.000001000.00000 119 D42 0.01216 0.05215 0.000001000.00000 120 D43 -0.01868 0.00291 0.000001000.00000 121 D44 -0.00973 0.00134 0.000001000.00000 122 D45 -0.01582 0.00500 0.000001000.00000 123 D46 -0.01951 0.03549 0.000001000.00000 124 D47 -0.03661 0.04744 0.000001000.00000 125 D48 -0.02435 0.06465 0.000001000.00000 126 D49 0.00356 0.03046 0.000001000.00000 127 D50 -0.01354 0.04241 0.000001000.00000 128 D51 -0.00128 0.05963 0.000001000.00000 129 D52 -0.00821 0.01034 0.000001000.00000 130 D53 -0.02530 0.02229 0.000001000.00000 131 D54 -0.01304 0.03950 0.000001000.00000 132 D55 0.03239 -0.03850 0.000001000.00000 133 D56 0.02361 -0.03685 0.000001000.00000 134 D57 0.03174 -0.04233 0.000001000.00000 135 D58 0.04254 -0.04017 0.000001000.00000 136 D59 0.03376 -0.03852 0.000001000.00000 137 D60 0.04188 -0.04400 0.000001000.00000 138 D61 0.03537 -0.03669 0.000001000.00000 139 D62 0.02658 -0.03504 0.000001000.00000 140 D63 0.03471 -0.04052 0.000001000.00000 141 D64 0.04137 -0.06512 0.000001000.00000 142 D65 0.01922 -0.03451 0.000001000.00000 143 D66 -0.10807 0.15896 0.000001000.00000 144 D67 0.04713 0.01805 0.000001000.00000 145 D68 0.13505 -0.16579 0.000001000.00000 146 D69 0.00776 0.02768 0.000001000.00000 147 D70 0.16296 -0.11323 0.000001000.00000 148 D71 -0.02744 -0.05836 0.000001000.00000 149 D72 -0.15473 0.13511 0.000001000.00000 150 D73 0.00046 -0.00580 0.000001000.00000 151 D74 -0.03107 -0.02642 0.000001000.00000 152 D75 -0.03568 -0.03461 0.000001000.00000 153 D76 -0.15860 0.12148 0.000001000.00000 154 D77 -0.16321 0.11329 0.000001000.00000 155 D78 0.00441 0.00344 0.000001000.00000 156 D79 -0.00020 -0.00476 0.000001000.00000 157 D80 0.09893 -0.15825 0.000001000.00000 158 D81 -0.07395 0.00739 0.000001000.00000 159 D82 0.02971 -0.01521 0.000001000.00000 160 D83 0.02554 -0.01342 0.000001000.00000 161 D84 -0.00058 0.01457 0.000001000.00000 162 D85 -0.00475 0.01636 0.000001000.00000 163 D86 0.15699 -0.14272 0.000001000.00000 164 D87 0.15282 -0.14093 0.000001000.00000 165 D88 0.00002 0.01370 0.000001000.00000 166 D89 -0.00360 0.00729 0.000001000.00000 167 D90 0.00018 -0.01717 0.000001000.00000 168 D91 0.00350 -0.01861 0.000001000.00000 RFO step: Lambda0=4.567314588D-03 Lambda=-6.30173716D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.07326922 RMS(Int)= 0.00167404 Iteration 2 RMS(Cart)= 0.00237103 RMS(Int)= 0.00046713 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00046712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61200 -0.00367 0.00000 0.00533 0.00536 2.61737 R2 2.66934 0.00061 0.00000 -0.00459 -0.00412 2.66522 R3 2.07681 0.00024 0.00000 0.00061 0.00061 2.07743 R4 2.81411 -0.00117 0.00000 0.00169 0.00176 2.81588 R5 2.08315 -0.00068 0.00000 -0.00029 -0.00017 2.08298 R6 4.17489 0.00526 0.00000 -0.02939 -0.02963 4.14526 R7 2.60288 -0.00089 0.00000 0.02030 0.02071 2.62359 R8 2.82253 -0.00507 0.00000 -0.01310 -0.01350 2.80903 R9 2.08282 -0.00061 0.00000 -0.00079 -0.00079 2.08203 R10 4.33194 0.00307 0.00000 -0.13107 -0.13113 4.20081 R11 2.07754 0.00021 0.00000 -0.00028 -0.00028 2.07725 R12 2.12371 0.00000 0.00000 0.00069 0.00069 2.12439 R13 2.12680 -0.00009 0.00000 0.00097 0.00097 2.12777 R14 2.88372 -0.00225 0.00000 -0.01040 -0.01081 2.87291 R15 2.12467 -0.00030 0.00000 -0.00044 -0.00044 2.12424 R16 2.12733 -0.00012 0.00000 0.00138 0.00138 2.12871 R17 4.67560 0.00237 0.00000 0.17908 0.17923 4.85483 R18 2.06391 -0.00103 0.00000 -0.00041 -0.00041 2.06350 R19 2.63706 -0.00385 0.00000 0.01006 0.01006 2.64712 R20 2.81623 -0.00115 0.00000 -0.00407 -0.00410 2.81213 R21 2.06778 -0.00027 0.00000 -0.00464 -0.00459 2.06319 R22 2.82177 -0.00104 0.00000 -0.00492 -0.00487 2.81690 R23 2.30510 0.00029 0.00000 0.00055 0.00055 2.30565 R24 2.66495 0.00021 0.00000 0.00185 0.00178 2.66673 R25 2.65673 0.00166 0.00000 0.00514 0.00513 2.66186 R26 2.30480 0.00065 0.00000 0.00087 0.00087 2.30567 A1 2.06742 -0.00028 0.00000 -0.00777 -0.00836 2.05907 A2 2.11339 0.00036 0.00000 0.00109 0.00134 2.11473 A3 2.09198 -0.00014 0.00000 0.00544 0.00572 2.09770 A4 2.09322 0.00028 0.00000 -0.00072 -0.00038 2.09284 A5 2.10203 -0.00024 0.00000 -0.00846 -0.00904 2.09300 A6 1.60482 0.00086 0.00000 0.04053 0.04003 1.64485 A7 2.02114 0.00081 0.00000 0.00105 0.00111 2.02226 A8 1.75435 -0.00257 0.00000 -0.05037 -0.04982 1.70454 A9 1.69802 -0.00059 0.00000 0.02943 0.02933 1.72735 A10 2.09863 0.00103 0.00000 -0.00590 -0.00596 2.09267 A11 2.10189 0.00020 0.00000 0.02159 0.02310 2.12499 A12 1.56024 0.00072 0.00000 0.07415 0.07410 1.63433 A13 2.02484 -0.00046 0.00000 -0.01219 -0.01370 2.01115 A14 1.73362 -0.00170 0.00000 -0.02197 -0.02236 1.71126 A15 1.74015 -0.00111 0.00000 -0.06222 -0.06302 1.67713 A16 2.07095 -0.00021 0.00000 -0.00593 -0.00634 2.06460 A17 2.09136 -0.00035 0.00000 0.00219 0.00203 2.09340 A18 2.11327 0.00048 0.00000 -0.00082 -0.00095 2.11232 A19 1.92181 -0.00031 0.00000 -0.00158 -0.00148 1.92033 A20 1.86997 -0.00012 0.00000 -0.00101 -0.00092 1.86905 A21 1.97970 0.00084 0.00000 0.00557 0.00523 1.98493 A22 1.86241 0.00013 0.00000 -0.00236 -0.00240 1.86001 A23 1.91565 0.00006 0.00000 0.00529 0.00528 1.92093 A24 1.91012 -0.00066 0.00000 -0.00666 -0.00646 1.90367 A25 1.99337 -0.00003 0.00000 -0.00751 -0.00836 1.98502 A26 1.91533 -0.00010 0.00000 0.00601 0.00628 1.92161 A27 1.87154 -0.00037 0.00000 -0.00227 -0.00201 1.86953 A28 1.91956 0.00034 0.00000 0.00469 0.00489 1.92445 A29 1.89645 0.00013 0.00000 0.00239 0.00268 1.89913 A30 1.86238 0.00001 0.00000 -0.00336 -0.00349 1.85889 A31 1.29429 0.00071 0.00000 -0.03042 -0.03073 1.26356 A32 1.56104 -0.00103 0.00000 0.03438 0.03447 1.59551 A33 1.85171 0.00028 0.00000 0.00239 0.00165 1.85336 A34 1.74118 -0.00256 0.00000 -0.04691 -0.04659 1.69459 A35 2.20700 -0.00011 0.00000 -0.00507 -0.00544 2.20156 A36 2.10634 -0.00044 0.00000 0.00322 0.00364 2.10998 A37 1.86633 0.00202 0.00000 0.00348 0.00357 1.86990 A38 1.89086 -0.00061 0.00000 0.00399 0.00319 1.89405 A39 1.52313 -0.00059 0.00000 0.06710 0.06823 1.59136 A40 1.77661 -0.00134 0.00000 -0.08121 -0.08168 1.69493 A41 2.20623 0.00071 0.00000 -0.02095 -0.02224 2.18399 A42 1.87330 -0.00004 0.00000 -0.00250 -0.00264 1.87066 A43 2.08350 0.00065 0.00000 0.02407 0.02558 2.10908 A44 1.45881 0.00066 0.00000 -0.06933 -0.06930 1.38951 A45 2.35441 0.00035 0.00000 0.00204 0.00205 2.35646 A46 1.90456 -0.00119 0.00000 -0.00335 -0.00338 1.90118 A47 2.02421 0.00084 0.00000 0.00132 0.00134 2.02555 A48 1.90002 -0.00036 0.00000 -0.00014 -0.00009 1.89993 A49 2.35060 0.00018 0.00000 0.00362 0.00355 2.35415 A50 2.03252 0.00019 0.00000 -0.00337 -0.00344 2.02909 A51 1.88025 -0.00043 0.00000 0.00278 0.00274 1.88299 D1 -0.57385 0.00207 0.00000 -0.01537 -0.01536 -0.58922 D2 2.96820 -0.00057 0.00000 0.00768 0.00737 2.97557 D3 1.22937 -0.00036 0.00000 -0.04994 -0.04956 1.17981 D4 2.72242 0.00250 0.00000 -0.00663 -0.00661 2.71581 D5 -0.01870 -0.00014 0.00000 0.01642 0.01612 -0.00258 D6 -1.75754 0.00006 0.00000 -0.04120 -0.04081 -1.79834 D7 -0.00336 0.00007 0.00000 0.00896 0.00903 0.00567 D8 -3.01418 0.00075 0.00000 0.04804 0.04812 -2.96606 D9 2.98550 -0.00030 0.00000 -0.00005 -0.00002 2.98548 D10 -0.02532 0.00038 0.00000 0.03903 0.03907 0.01375 D11 2.73261 -0.00095 0.00000 -0.00410 -0.00417 2.72843 D12 -1.53159 -0.00102 0.00000 -0.00827 -0.00829 -1.53988 D13 0.57821 -0.00141 0.00000 -0.01386 -0.01379 0.56442 D14 -0.79159 0.00134 0.00000 -0.02822 -0.02826 -0.81986 D15 1.22740 0.00127 0.00000 -0.03238 -0.03238 1.19502 D16 -2.94600 0.00088 0.00000 -0.03798 -0.03788 -2.98387 D17 1.01446 -0.00048 0.00000 -0.02126 -0.02109 0.99338 D18 3.03345 -0.00055 0.00000 -0.02542 -0.02520 3.00825 D19 -1.13994 -0.00094 0.00000 -0.03102 -0.03070 -1.17064 D20 -1.32795 -0.00096 0.00000 -0.06459 -0.06455 -1.39251 D21 2.19832 -0.00339 0.00000 -0.04217 -0.04249 2.15582 D22 -0.98302 -0.00051 0.00000 -0.03382 -0.03274 -1.01575 D23 1.24407 -0.00010 0.00000 -0.02988 -0.02799 1.21608 D24 -2.95425 0.00035 0.00000 0.00392 0.00399 -2.95026 D25 1.12776 -0.00040 0.00000 -0.03256 -0.03229 1.09548 D26 -2.92834 0.00001 0.00000 -0.02862 -0.02754 -2.95587 D27 -0.84347 0.00046 0.00000 0.00517 0.00444 -0.83903 D28 -3.09526 -0.00035 0.00000 -0.03554 -0.03587 -3.13113 D29 -0.86817 0.00007 0.00000 -0.03160 -0.03112 -0.89930 D30 1.21669 0.00052 0.00000 0.00219 0.00085 1.21755 D31 0.54512 -0.00139 0.00000 0.03461 0.03454 0.57966 D32 -2.72894 -0.00214 0.00000 -0.00475 -0.00477 -2.73371 D33 -2.96941 0.00090 0.00000 0.04290 0.04255 -2.92687 D34 0.03971 0.00014 0.00000 0.00355 0.00323 0.04294 D35 -1.20819 0.00006 0.00000 0.01688 0.01731 -1.19088 D36 1.80093 -0.00069 0.00000 -0.02248 -0.02200 1.77893 D37 -0.49119 0.00147 0.00000 -0.06514 -0.06509 -0.55629 D38 -2.65572 0.00112 0.00000 -0.07052 -0.07028 -2.72600 D39 1.61100 0.00136 0.00000 -0.06841 -0.06829 1.54270 D40 3.00754 -0.00083 0.00000 -0.08001 -0.08012 2.92742 D41 0.84301 -0.00119 0.00000 -0.08538 -0.08531 0.75770 D42 -1.17346 -0.00094 0.00000 -0.08328 -0.08332 -1.25677 D43 1.16309 0.00153 0.00000 0.00772 0.00733 1.17043 D44 -1.00143 0.00118 0.00000 0.00235 0.00214 -0.99929 D45 -3.01790 0.00142 0.00000 0.00445 0.00413 -3.01377 D46 -1.13400 -0.00005 0.00000 -0.06814 -0.06805 -1.20205 D47 1.09994 -0.00048 0.00000 -0.06070 -0.06057 1.03938 D48 3.03604 0.00083 0.00000 -0.07380 -0.07328 2.96276 D49 3.04471 -0.00109 0.00000 -0.07396 -0.07360 2.97111 D50 -1.00454 -0.00151 0.00000 -0.06651 -0.06611 -1.07065 D51 0.93156 -0.00021 0.00000 -0.07962 -0.07883 0.85273 D52 0.97437 0.00019 0.00000 -0.03744 -0.03862 0.93575 D53 -3.07488 -0.00023 0.00000 -0.02999 -0.03113 -3.10601 D54 -1.13878 0.00107 0.00000 -0.04309 -0.04385 -1.18263 D55 -0.05479 0.00001 0.00000 0.05272 0.05277 -0.00202 D56 2.10747 0.00012 0.00000 0.05880 0.05869 2.16616 D57 -2.14303 0.00040 0.00000 0.05875 0.05879 -2.08424 D58 -2.21256 -0.00024 0.00000 0.04675 0.04685 -2.16571 D59 -0.05031 -0.00012 0.00000 0.05283 0.05278 0.00247 D60 1.98238 0.00016 0.00000 0.05278 0.05287 2.03525 D61 2.03223 -0.00006 0.00000 0.05042 0.05047 2.08270 D62 -2.08871 0.00006 0.00000 0.05650 0.05640 -2.03230 D63 -0.05602 0.00034 0.00000 0.05645 0.05650 0.00048 D64 -0.78416 -0.00047 0.00000 0.00271 0.00298 -0.78118 D65 -0.06469 0.00012 0.00000 0.04889 0.04950 -0.01519 D66 -1.81858 0.00107 0.00000 -0.03366 -0.03276 -1.85135 D67 1.84134 -0.00170 0.00000 -0.04339 -0.04310 1.79824 D68 1.70799 -0.00105 0.00000 0.09398 0.09400 1.80198 D69 -0.04590 -0.00011 0.00000 0.01143 0.01173 -0.03417 D70 -2.66917 -0.00288 0.00000 0.00170 0.00140 -2.66777 D71 -1.91130 0.00208 0.00000 0.09886 0.09931 -1.81199 D72 2.61800 0.00303 0.00000 0.01632 0.01705 2.63504 D73 -0.00527 0.00026 0.00000 0.00659 0.00671 0.00144 D74 1.20217 -0.00035 0.00000 0.01880 0.01899 1.22116 D75 -1.93426 -0.00040 0.00000 0.01442 0.01474 -1.91953 D76 -0.45934 0.00254 0.00000 0.00603 0.00605 -0.45329 D77 2.68742 0.00248 0.00000 0.00165 0.00179 2.68920 D78 3.12674 -0.00044 0.00000 0.00423 0.00406 3.13080 D79 -0.00969 -0.00049 0.00000 -0.00015 -0.00020 -0.00989 D80 2.28126 -0.00138 0.00000 0.04920 0.04837 2.32963 D81 -1.43400 0.00151 0.00000 0.05097 0.05010 -1.38389 D82 2.00298 -0.00123 0.00000 -0.04266 -0.04178 1.96120 D83 -1.14830 -0.00045 0.00000 -0.02714 -0.02649 -1.17479 D84 0.01865 0.00004 0.00000 -0.01106 -0.01118 0.00747 D85 -3.13264 0.00082 0.00000 0.00446 0.00411 -3.12853 D86 -2.64770 -0.00254 0.00000 -0.00491 -0.00469 -2.65238 D87 0.48421 -0.00176 0.00000 0.01060 0.01060 0.49481 D88 0.02136 0.00049 0.00000 -0.00677 -0.00682 0.01454 D89 -3.11616 0.00045 0.00000 -0.01023 -0.01018 -3.12634 D90 -0.02455 -0.00034 0.00000 0.01077 0.01092 -0.01363 D91 3.12474 -0.00096 0.00000 -0.00159 -0.00120 3.12354 Item Value Threshold Converged? Maximum Force 0.005264 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.306067 0.001800 NO RMS Displacement 0.073221 0.001200 NO Predicted change in Energy=-9.708577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.764516 -0.084292 -0.032791 2 6 0 -3.615774 0.790424 1.030748 3 6 0 -2.466648 -1.664966 1.228104 4 6 0 -3.165126 -1.356940 0.068472 5 6 0 -3.557968 0.263773 2.423474 6 1 0 -3.023220 0.994636 3.089554 7 1 0 -4.617877 0.203423 2.798649 8 6 0 -2.913608 -1.108898 2.532184 9 1 0 -2.052977 -1.078849 3.254684 10 1 0 -3.665585 -1.830324 2.959972 11 1 0 -1.813790 -2.550020 1.293939 12 1 0 -3.931920 1.841239 0.926713 13 6 0 -0.843667 -0.205377 0.807227 14 1 0 -0.487341 -0.803135 -0.034251 15 6 0 -1.459004 1.050445 0.726608 16 1 0 -1.633405 1.606565 -0.196609 17 1 0 -3.118665 -2.013175 -0.812163 18 1 0 -4.197249 0.248607 -0.986961 19 6 0 -0.177735 -0.282905 2.135767 20 6 0 -1.176711 1.762027 2.005658 21 8 0 0.478128 -1.126703 2.724397 22 8 0 -0.391261 0.929109 2.826301 23 8 0 -1.471157 2.852287 2.467507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385051 0.000000 3 C 2.402675 2.718157 0.000000 4 C 1.410374 2.395878 1.388344 0.000000 5 C 2.489387 1.490097 2.517920 2.885667 0.000000 6 H 3.385652 2.152093 3.293668 3.831055 1.124179 7 H 2.971204 2.115243 3.253501 3.463970 1.125968 8 C 2.890148 2.520867 1.486475 2.488908 1.520277 9 H 3.837447 3.298849 2.149810 3.386172 2.181408 10 H 3.466272 3.254644 2.112856 2.972428 2.164405 11 H 3.412529 3.804600 1.101762 2.179752 3.497919 12 H 2.157856 1.102263 3.811998 3.398956 2.206475 13 C 3.041653 2.954008 2.222973 2.694630 3.193711 14 H 3.355088 3.668889 2.500790 2.736382 4.075225 15 C 2.679497 2.193575 2.939439 3.023160 2.811381 16 H 2.725339 2.470279 3.664289 3.346461 3.517367 17 H 2.178332 3.391696 2.170038 1.099236 3.980807 18 H 1.099327 2.168601 3.400478 2.181054 3.469867 19 C 4.196080 3.767388 2.823662 3.788373 3.436220 20 C 3.776361 2.800623 3.743368 4.175457 2.844244 21 O 5.166114 4.827407 3.346689 4.514449 4.279492 22 O 4.536545 3.693336 3.686555 4.530560 3.260825 23 O 4.487146 3.303777 4.788809 5.132494 3.325226 6 7 8 9 10 6 H 0.000000 7 H 1.803767 0.000000 8 C 2.178883 2.167423 0.000000 9 H 2.295208 2.903601 1.124097 0.000000 10 H 2.899970 2.251446 1.126467 1.803351 0.000000 11 H 4.153497 4.208147 2.195377 2.462940 2.592831 12 H 2.494063 2.580140 3.509673 4.180525 4.205407 13 C 3.376314 4.286903 2.841916 2.866257 3.903587 14 H 4.406906 5.108797 3.544976 3.652989 4.485725 15 C 2.834325 3.871599 3.168398 3.358253 4.260956 16 H 3.620070 4.455048 4.056966 4.393053 5.089791 17 H 4.927416 4.494319 3.470507 4.306727 3.815962 18 H 4.307305 3.809175 3.984336 4.934733 4.492538 19 C 3.261687 4.515616 2.885206 2.324228 3.903706 20 C 2.274492 3.860013 3.396506 3.224668 4.473276 21 O 4.110091 5.267258 3.397225 2.586500 4.209624 22 O 2.645903 4.288551 3.256104 2.641346 4.284103 23 O 2.499341 4.126497 4.216140 4.051171 5.194697 11 12 13 14 15 11 H 0.000000 12 H 4.889222 0.000000 13 C 2.583676 3.706781 0.000000 14 H 2.564209 4.447617 1.091956 0.000000 15 C 3.662115 2.603980 1.400795 2.226834 0.000000 16 H 4.419443 2.569065 2.216869 2.673289 1.091794 17 H 2.535068 4.305994 3.326586 2.998869 3.808944 18 H 4.326164 2.503803 3.830369 3.972056 3.328250 19 C 2.919788 4.479699 1.488117 2.252881 2.324909 20 C 4.416578 2.959996 2.327624 3.349106 1.490640 21 O 3.053675 5.611494 2.504301 2.940573 3.533216 22 O 4.059072 4.120277 2.359743 3.345543 2.358709 23 O 5.538915 3.074348 3.535474 4.537487 2.505496 16 17 18 19 20 16 H 0.000000 17 H 3.960735 0.000000 18 H 3.006992 2.511882 0.000000 19 C 3.336023 4.509235 5.117658 0.000000 20 C 2.254488 5.095434 4.513298 2.279611 0.000000 21 O 4.523450 5.121525 6.125749 1.220097 3.405853 22 O 3.337642 5.416105 5.430432 1.411172 1.408595 23 O 2.945448 6.094525 5.113128 3.407700 1.220110 21 22 23 21 O 0.000000 22 O 2.234409 0.000000 23 O 4.438249 2.234619 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 2.349204 -0.647228 -0.620725 2 6 0 1.396682 -1.334939 0.112843 3 6 0 1.339936 1.381858 0.177419 4 6 0 2.317257 0.762446 -0.589829 5 6 0 0.904960 -0.774274 1.402903 6 1 0 -0.113723 -1.187129 1.638731 7 1 0 1.596659 -1.145526 2.210076 8 6 0 0.872443 0.745279 1.436715 9 1 0 -0.160809 1.106978 1.691977 10 1 0 1.550263 1.104855 2.261452 11 1 0 1.132076 2.460386 0.091099 12 1 0 1.290351 -2.425242 -0.009299 13 6 0 -0.319571 0.715332 -1.142954 14 1 0 0.020455 1.371373 -1.946919 15 6 0 -0.278055 -0.684845 -1.145889 16 1 0 0.076115 -1.301194 -1.974559 17 1 0 2.944694 1.340793 -1.282763 18 1 0 3.009669 -1.169854 -1.327243 19 6 0 -1.438894 1.118957 -0.249256 20 6 0 -1.374235 -1.159732 -0.254329 21 8 0 -1.908868 2.183180 0.118426 22 8 0 -2.059702 -0.041654 0.259652 23 8 0 -1.776944 -2.253096 0.107679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219345 0.8943884 0.6823586 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5960326915 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.494485081721E-01 A.U. after 15 cycles Convg = 0.4646D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004536155 -0.005098683 0.001095197 2 6 -0.009658313 -0.001455712 0.000541794 3 6 -0.005638962 -0.002749350 -0.004232495 4 6 0.003213111 0.002957748 0.002556520 5 6 -0.000234758 0.001119663 -0.000378977 6 1 -0.002450753 -0.000945937 0.001936507 7 1 -0.000055431 0.000269718 0.000340053 8 6 -0.001083500 0.000016186 0.001270207 9 1 -0.001509893 -0.000273480 0.001378923 10 1 0.000367108 -0.000416971 0.000426951 11 1 -0.000557508 -0.000546933 -0.001754420 12 1 0.002082915 0.000884171 0.000639919 13 6 0.002844916 0.005558799 -0.000490551 14 1 -0.002775155 -0.002277056 0.001063882 15 6 0.009539136 0.001153076 -0.002519847 16 1 -0.004100878 0.000466336 0.000475642 17 1 0.000260811 0.000250402 -0.000076761 18 1 0.000837533 -0.000211129 -0.000205856 19 6 0.000727984 0.000234623 -0.000460567 20 6 0.001163331 0.000348603 -0.002036146 21 8 0.001118778 -0.000154769 -0.000057704 22 8 0.000274597 -0.000640644 0.000607682 23 8 0.001098779 0.001511339 -0.000119952 ------------------------------------------------------------------- Cartesian Forces: Max 0.009658313 RMS 0.002518239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006456640 RMS 0.001607750 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 --- -0.01501 -0.00389 0.00044 0.00271 0.00672 Eigenvalues --- 0.00704 0.00972 0.00994 0.01199 0.01224 Eigenvalues --- 0.01549 0.01767 0.01852 0.02063 0.02292 Eigenvalues --- 0.02495 0.02663 0.03057 0.03193 0.03304 Eigenvalues --- 0.03476 0.03586 0.03681 0.03706 0.03819 Eigenvalues --- 0.04333 0.06423 0.06926 0.07554 0.07669 Eigenvalues --- 0.07743 0.09744 0.11070 0.11226 0.11508 Eigenvalues --- 0.12337 0.14218 0.15312 0.16592 0.21857 Eigenvalues --- 0.27551 0.28126 0.29287 0.30369 0.31495 Eigenvalues --- 0.31787 0.31893 0.33599 0.34112 0.35009 Eigenvalues --- 0.35324 0.36485 0.36717 0.37373 0.38752 Eigenvalues --- 0.39461 0.42514 0.47313 0.50017 0.59616 Eigenvalues --- 0.63618 1.19729 1.205431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D39 D38 1 0.46756 0.24173 -0.21795 0.18809 0.18641 D37 D21 A44 D68 D31 1 0.18415 -0.14569 0.14016 -0.13703 -0.12721 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05620 -0.04770 0.00301 -0.01501 2 R2 -0.02718 0.04339 0.00754 -0.00389 3 R3 -0.00276 0.00056 -0.00038 0.00044 4 R4 0.01947 -0.00373 -0.00206 0.00271 5 R5 0.01163 -0.00884 0.00079 0.00672 6 R6 -0.34605 0.24173 0.00029 0.00704 7 R7 0.06083 -0.04075 0.00149 0.00972 8 R8 0.01788 -0.01348 -0.00066 0.00994 9 R9 0.00732 -0.00158 0.00265 0.01199 10 R10 -0.55262 0.46756 -0.00083 0.01224 11 R11 -0.00273 0.00026 0.00082 0.01549 12 R12 -0.00146 0.00311 -0.00020 0.01767 13 R13 -0.00299 -0.00107 0.00102 0.01852 14 R14 -0.00358 -0.00113 -0.00035 0.02063 15 R15 -0.00170 0.00253 0.00080 0.02292 16 R16 -0.00289 -0.00094 0.00029 0.02495 17 R17 0.05512 -0.21795 -0.00128 0.02663 18 R18 0.01286 -0.00061 0.00157 0.03057 19 R19 0.06024 -0.06597 -0.00136 0.03193 20 R20 0.00643 0.01179 0.00093 0.03304 21 R21 0.01021 -0.00468 -0.00120 0.03476 22 R22 0.00492 0.00348 0.00013 0.03586 23 R23 0.00024 -0.00360 0.00035 0.03681 24 R24 0.00297 -0.00112 0.00001 0.03706 25 R25 0.00344 -0.00227 -0.00090 0.03819 26 R26 0.00025 -0.00329 0.00024 0.04333 27 A1 -0.01686 0.01677 0.01197 0.06423 28 A2 -0.00581 0.00703 -0.00254 0.06926 29 A3 0.02732 -0.02354 0.00362 0.07554 30 A4 -0.04149 0.01558 0.00069 0.07669 31 A5 -0.01356 0.01537 0.00135 0.07743 32 A6 0.03527 0.02436 0.00593 0.09744 33 A7 -0.00553 0.02280 -0.00064 0.11070 34 A8 0.02113 -0.08087 -0.00022 0.11226 35 A9 0.09124 -0.07716 -0.00058 0.11508 36 A10 -0.04713 0.03800 -0.00184 0.12337 37 A11 -0.00914 0.00476 -0.00020 0.14218 38 A12 0.07728 -0.04382 -0.00042 0.15312 39 A13 0.00143 -0.01381 -0.00235 0.16592 40 A14 0.06323 -0.10997 0.00465 0.21857 41 A15 0.01504 0.07068 0.00497 0.27551 42 A16 -0.01206 0.01911 -0.00038 0.28126 43 A17 0.02507 -0.02062 -0.00094 0.29287 44 A18 -0.00800 0.00631 0.00039 0.30369 45 A19 -0.00455 -0.02314 -0.00155 0.31495 46 A20 0.00538 -0.00212 -0.00029 0.31787 47 A21 -0.00821 0.02138 0.00045 0.31893 48 A22 0.00521 0.01579 -0.00102 0.33599 49 A23 0.00003 -0.00452 -0.00100 0.34112 50 A24 0.00326 -0.00729 0.00289 0.35009 51 A25 -0.01129 0.01446 -0.00033 0.35324 52 A26 -0.00172 -0.01661 0.00170 0.36485 53 A27 0.00413 0.00525 -0.00089 0.36717 54 A28 -0.00120 -0.00001 0.00136 0.37373 55 A29 0.00647 -0.00682 0.00108 0.38752 56 A30 0.00497 0.00337 -0.00266 0.39461 57 A31 -0.08786 0.08908 0.00049 0.42514 58 A32 0.08804 -0.02105 0.00502 0.47313 59 A33 0.02090 -0.02552 0.00033 0.50017 60 A34 0.05270 -0.04573 -0.00498 0.59616 61 A35 -0.05428 0.02388 -0.00204 0.63618 62 A36 -0.01570 0.01624 0.00038 1.19729 63 A37 -0.00846 0.00312 0.00132 1.20543 64 A38 0.02173 0.00923 0.000001000.00000 65 A39 0.09594 -0.12512 0.000001000.00000 66 A40 0.03715 0.00704 0.000001000.00000 67 A41 -0.05884 0.03940 0.000001000.00000 68 A42 -0.00644 0.01635 0.000001000.00000 69 A43 -0.01664 0.00543 0.000001000.00000 70 A44 -0.10111 0.14016 0.000001000.00000 71 A45 -0.00326 0.00161 0.000001000.00000 72 A46 0.00196 -0.00578 0.000001000.00000 73 A47 0.00130 0.00417 0.000001000.00000 74 A48 0.00124 -0.00999 0.000001000.00000 75 A49 -0.00241 0.00452 0.000001000.00000 76 A50 0.00120 0.00544 0.000001000.00000 77 A51 0.01169 -0.00410 0.000001000.00000 78 D1 -0.12780 0.11588 0.000001000.00000 79 D2 0.03576 -0.03352 0.000001000.00000 80 D3 -0.08981 0.03895 0.000001000.00000 81 D4 -0.16259 0.11627 0.000001000.00000 82 D5 0.00097 -0.03313 0.000001000.00000 83 D6 -0.12460 0.03934 0.000001000.00000 84 D7 0.00581 -0.02140 0.000001000.00000 85 D8 -0.02610 -0.05354 0.000001000.00000 86 D9 0.03708 -0.01886 0.000001000.00000 87 D10 0.00517 -0.05100 0.000001000.00000 88 D11 0.09969 -0.05667 0.000001000.00000 89 D12 0.10646 -0.05106 0.000001000.00000 90 D13 0.10922 -0.04849 0.000001000.00000 91 D14 -0.05892 0.08524 0.000001000.00000 92 D15 -0.05215 0.09085 0.000001000.00000 93 D16 -0.04939 0.09342 0.000001000.00000 94 D17 0.05501 -0.03999 0.000001000.00000 95 D18 0.06178 -0.03438 0.000001000.00000 96 D19 0.06454 -0.03181 0.000001000.00000 97 D20 -0.07891 -0.00371 0.000001000.00000 98 D21 0.08664 -0.14569 0.000001000.00000 99 D22 -0.00023 0.09930 0.000001000.00000 100 D23 -0.01605 0.08990 0.000001000.00000 101 D24 -0.01398 0.07628 0.000001000.00000 102 D25 -0.03202 0.10662 0.000001000.00000 103 D26 -0.04785 0.09722 0.000001000.00000 104 D27 -0.04578 0.08359 0.000001000.00000 105 D28 -0.01101 0.09197 0.000001000.00000 106 D29 -0.02684 0.08257 0.000001000.00000 107 D30 -0.02477 0.06895 0.000001000.00000 108 D31 0.13107 -0.12721 0.000001000.00000 109 D32 0.16669 -0.09741 0.000001000.00000 110 D33 -0.04620 -0.03621 0.000001000.00000 111 D34 -0.01058 -0.00642 0.000001000.00000 112 D35 0.01944 0.02059 0.000001000.00000 113 D36 0.05506 0.05038 0.000001000.00000 114 D37 -0.14064 0.18415 0.000001000.00000 115 D38 -0.12932 0.18641 0.000001000.00000 116 D39 -0.13660 0.18809 0.000001000.00000 117 D40 0.02685 0.09597 0.000001000.00000 118 D41 0.03816 0.09823 0.000001000.00000 119 D42 0.03089 0.09991 0.000001000.00000 120 D43 -0.02248 0.07500 0.000001000.00000 121 D44 -0.01116 0.07725 0.000001000.00000 122 D45 -0.01844 0.07893 0.000001000.00000 123 D46 -0.00739 0.05918 0.000001000.00000 124 D47 -0.02584 0.06992 0.000001000.00000 125 D48 -0.01116 0.05090 0.000001000.00000 126 D49 0.01508 0.04667 0.000001000.00000 127 D50 -0.00338 0.05742 0.000001000.00000 128 D51 0.01131 0.03840 0.000001000.00000 129 D52 -0.00160 0.06682 0.000001000.00000 130 D53 -0.02006 0.07757 0.000001000.00000 131 D54 -0.00538 0.05855 0.000001000.00000 132 D55 0.02295 -0.09255 0.000001000.00000 133 D56 0.01133 -0.10374 0.000001000.00000 134 D57 0.02042 -0.10366 0.000001000.00000 135 D58 0.03497 -0.07430 0.000001000.00000 136 D59 0.02334 -0.08549 0.000001000.00000 137 D60 0.03244 -0.08541 0.000001000.00000 138 D61 0.02677 -0.08655 0.000001000.00000 139 D62 0.01514 -0.09774 0.000001000.00000 140 D63 0.02423 -0.09766 0.000001000.00000 141 D64 0.04311 0.00160 0.000001000.00000 142 D65 0.01452 -0.09951 0.000001000.00000 143 D66 -0.09980 0.03888 0.000001000.00000 144 D67 0.06245 -0.08096 0.000001000.00000 145 D68 0.12258 -0.13703 0.000001000.00000 146 D69 0.00826 0.00135 0.000001000.00000 147 D70 0.17051 -0.11849 0.000001000.00000 148 D71 -0.04884 -0.04013 0.000001000.00000 149 D72 -0.16316 0.09825 0.000001000.00000 150 D73 -0.00091 -0.02159 0.000001000.00000 151 D74 -0.03577 0.03241 0.000001000.00000 152 D75 -0.03972 0.04529 0.000001000.00000 153 D76 -0.16912 0.08231 0.000001000.00000 154 D77 -0.17307 0.09520 0.000001000.00000 155 D78 0.00418 -0.01121 0.000001000.00000 156 D79 0.00023 0.00168 0.000001000.00000 157 D80 0.08967 -0.08633 0.000001000.00000 158 D81 -0.09282 0.05339 0.000001000.00000 159 D82 0.03731 0.05169 0.000001000.00000 160 D83 0.02945 0.05837 0.000001000.00000 161 D84 0.00130 0.03481 0.000001000.00000 162 D85 -0.00656 0.04148 0.000001000.00000 163 D86 0.17012 -0.09054 0.000001000.00000 164 D87 0.16226 -0.08386 0.000001000.00000 165 D88 0.00074 0.02014 0.000001000.00000 166 D89 -0.00236 0.03028 0.000001000.00000 167 D90 -0.00128 -0.03349 0.000001000.00000 168 D91 0.00491 -0.03876 0.000001000.00000 RFO step: Lambda0=5.802812656D-04 Lambda=-1.14817999D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.07287862 RMS(Int)= 0.00201372 Iteration 2 RMS(Cart)= 0.00271909 RMS(Int)= 0.00069192 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00069192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61737 0.00011 0.00000 -0.01521 -0.01481 2.60255 R2 2.66522 -0.00473 0.00000 0.00333 0.00419 2.66941 R3 2.07743 -0.00021 0.00000 0.00026 0.00026 2.07769 R4 2.81588 0.00193 0.00000 -0.00140 -0.00210 2.81377 R5 2.08298 0.00072 0.00000 -0.00313 -0.00284 2.08013 R6 4.14526 0.00646 0.00000 0.19215 0.19039 4.33564 R7 2.62359 -0.00558 0.00000 -0.01527 -0.01487 2.60872 R8 2.80903 0.00373 0.00000 0.00542 0.00506 2.81409 R9 2.08203 0.00000 0.00000 -0.00063 -0.00063 2.08140 R10 4.20081 0.00543 0.00000 0.07463 0.07557 4.27638 R11 2.07725 -0.00008 0.00000 0.00018 0.00018 2.07743 R12 2.12439 -0.00063 0.00000 -0.00181 -0.00181 2.12258 R13 2.12777 0.00015 0.00000 0.00144 0.00144 2.12921 R14 2.87291 0.00128 0.00000 0.00685 0.00552 2.87843 R15 2.12424 -0.00028 0.00000 -0.00167 -0.00167 2.12257 R16 2.12871 0.00018 0.00000 0.00061 0.00061 2.12932 R17 4.85483 0.00048 0.00000 0.10412 0.10509 4.95992 R18 2.06350 -0.00048 0.00000 -0.00088 -0.00088 2.06262 R19 2.64712 0.00020 0.00000 -0.01908 -0.01885 2.62827 R20 2.81213 0.00044 0.00000 0.00924 0.00929 2.82143 R21 2.06319 -0.00065 0.00000 -0.00049 -0.00084 2.06235 R22 2.81690 -0.00008 0.00000 0.00165 0.00143 2.81834 R23 2.30565 0.00068 0.00000 -0.00072 -0.00072 2.30493 R24 2.66673 -0.00040 0.00000 -0.00851 -0.00820 2.65853 R25 2.66186 0.00055 0.00000 0.00420 0.00434 2.66620 R26 2.30567 0.00104 0.00000 -0.00043 -0.00043 2.30524 A1 2.05907 0.00133 0.00000 0.00596 0.00511 2.06418 A2 2.11473 -0.00029 0.00000 0.00077 0.00122 2.11595 A3 2.09770 -0.00106 0.00000 -0.00824 -0.00797 2.08973 A4 2.09284 -0.00088 0.00000 0.00682 0.00751 2.10034 A5 2.09300 0.00165 0.00000 0.02164 0.02002 2.11301 A6 1.64485 -0.00377 0.00000 -0.04413 -0.04510 1.59975 A7 2.02226 -0.00065 0.00000 -0.00968 -0.00969 2.01257 A8 1.70454 0.00489 0.00000 0.04901 0.04892 1.75346 A9 1.72735 -0.00130 0.00000 -0.04926 -0.04822 1.67912 A10 2.09267 0.00019 0.00000 -0.00506 -0.00465 2.08802 A11 2.12499 -0.00108 0.00000 -0.00534 -0.00552 2.11946 A12 1.63433 -0.00315 0.00000 -0.02536 -0.02625 1.60808 A13 2.01115 0.00073 0.00000 0.01541 0.01508 2.02623 A14 1.71126 0.00411 0.00000 0.04109 0.04131 1.75257 A15 1.67713 -0.00034 0.00000 -0.02872 -0.02845 1.64868 A16 2.06460 0.00111 0.00000 -0.00306 -0.00393 2.06067 A17 2.09340 -0.00052 0.00000 -0.00336 -0.00305 2.09035 A18 2.11232 -0.00051 0.00000 0.00305 0.00332 2.11563 A19 1.92033 0.00197 0.00000 0.01153 0.01172 1.93205 A20 1.86905 -0.00004 0.00000 -0.00169 -0.00142 1.86764 A21 1.98493 -0.00125 0.00000 -0.00163 -0.00239 1.98254 A22 1.86001 -0.00109 0.00000 -0.01141 -0.01151 1.84849 A23 1.92093 -0.00020 0.00000 0.00234 0.00209 1.92303 A24 1.90367 0.00059 0.00000 -0.00013 0.00054 1.90421 A25 1.98502 -0.00078 0.00000 -0.00326 -0.00380 1.98122 A26 1.92161 0.00170 0.00000 0.01128 0.01154 1.93315 A27 1.86953 -0.00040 0.00000 -0.00584 -0.00575 1.86378 A28 1.92445 -0.00066 0.00000 -0.00012 -0.00046 1.92399 A29 1.89913 0.00087 0.00000 0.00209 0.00273 1.90186 A30 1.85889 -0.00074 0.00000 -0.00459 -0.00465 1.85424 A31 1.26356 0.00104 0.00000 0.02687 0.02612 1.28968 A32 1.59551 -0.00279 0.00000 -0.10297 -0.10216 1.49335 A33 1.85336 0.00010 0.00000 0.04856 0.04740 1.90077 A34 1.69459 0.00302 0.00000 0.02519 0.02437 1.71896 A35 2.20156 0.00096 0.00000 0.02894 0.02883 2.23039 A36 2.10998 -0.00082 0.00000 -0.01744 -0.01786 2.09212 A37 1.86990 -0.00010 0.00000 0.00694 0.00661 1.87651 A38 1.89405 -0.00147 0.00000 -0.06481 -0.06451 1.82954 A39 1.59136 -0.00154 0.00000 -0.01247 -0.01206 1.57930 A40 1.69493 0.00305 0.00000 0.02427 0.02415 1.71908 A41 2.18399 0.00171 0.00000 0.03565 0.03433 2.21832 A42 1.87066 -0.00012 0.00000 -0.00464 -0.00425 1.86641 A43 2.10908 -0.00153 0.00000 -0.00319 -0.00374 2.10534 A44 1.38951 0.00186 0.00000 -0.00364 -0.00451 1.38500 A45 2.35646 -0.00016 0.00000 -0.00490 -0.00495 2.35151 A46 1.90118 0.00025 0.00000 -0.00266 -0.00269 1.89849 A47 2.02555 -0.00008 0.00000 0.00757 0.00752 2.03307 A48 1.89993 0.00024 0.00000 0.00443 0.00403 1.90396 A49 2.35415 0.00003 0.00000 -0.00020 0.00000 2.35415 A50 2.02909 -0.00027 0.00000 -0.00425 -0.00405 2.02504 A51 1.88299 -0.00026 0.00000 -0.00394 -0.00378 1.87921 D1 -0.58922 -0.00083 0.00000 0.00847 0.00840 -0.58082 D2 2.97557 -0.00102 0.00000 -0.03951 -0.04106 2.93452 D3 1.17981 0.00246 0.00000 0.04054 0.03969 1.21950 D4 2.71581 -0.00060 0.00000 0.01971 0.02016 2.73598 D5 -0.00258 -0.00079 0.00000 -0.02828 -0.02929 -0.03187 D6 -1.79834 0.00268 0.00000 0.05178 0.05146 -1.74688 D7 0.00567 0.00042 0.00000 0.00780 0.00764 0.01331 D8 -2.96606 -0.00007 0.00000 0.02958 0.02971 -2.93635 D9 2.98548 0.00027 0.00000 -0.00246 -0.00308 2.98240 D10 0.01375 -0.00022 0.00000 0.01932 0.01900 0.03275 D11 2.72843 -0.00024 0.00000 -0.03634 -0.03656 2.69187 D12 -1.53988 -0.00053 0.00000 -0.04483 -0.04496 -1.58483 D13 0.56442 -0.00059 0.00000 -0.04717 -0.04673 0.51769 D14 -0.81986 0.00049 0.00000 0.01693 0.01688 -0.80297 D15 1.19502 0.00019 0.00000 0.00844 0.00849 1.20351 D16 -2.98387 0.00014 0.00000 0.00610 0.00672 -2.97715 D17 0.99338 0.00144 0.00000 -0.01566 -0.01502 0.97836 D18 3.00825 0.00115 0.00000 -0.02415 -0.02341 2.98484 D19 -1.17064 0.00109 0.00000 -0.02649 -0.02518 -1.19582 D20 -1.39251 0.00445 0.00000 0.08374 0.08461 -1.30790 D21 2.15582 0.00435 0.00000 0.03414 0.03391 2.18973 D22 -1.01575 0.00021 0.00000 -0.07314 -0.07191 -1.08766 D23 1.21608 0.00098 0.00000 -0.05825 -0.05621 1.15987 D24 -2.95026 -0.00051 0.00000 -0.06103 -0.05963 -3.00988 D25 1.09548 -0.00063 0.00000 -0.06686 -0.06636 1.02911 D26 -2.95587 0.00014 0.00000 -0.05197 -0.05066 -3.00654 D27 -0.83903 -0.00135 0.00000 -0.05475 -0.05408 -0.89311 D28 -3.13113 -0.00039 0.00000 -0.07629 -0.07704 3.07501 D29 -0.89930 0.00038 0.00000 -0.06139 -0.06134 -0.96064 D30 1.21755 -0.00111 0.00000 -0.06418 -0.06476 1.15279 D31 0.57966 0.00033 0.00000 0.01084 0.01112 0.59078 D32 -2.73371 0.00082 0.00000 -0.01184 -0.01195 -2.74567 D33 -2.92687 -0.00003 0.00000 0.03017 0.03035 -2.89652 D34 0.04294 0.00047 0.00000 0.00749 0.00728 0.05022 D35 -1.19088 -0.00262 0.00000 -0.02102 -0.02054 -1.21142 D36 1.77893 -0.00213 0.00000 -0.04371 -0.04362 1.73532 D37 -0.55629 -0.00030 0.00000 -0.04703 -0.04747 -0.60376 D38 -2.72600 -0.00018 0.00000 -0.05327 -0.05308 -2.77909 D39 1.54270 0.00004 0.00000 -0.05043 -0.05030 1.49240 D40 2.92742 0.00039 0.00000 -0.06128 -0.06180 2.86562 D41 0.75770 0.00051 0.00000 -0.06752 -0.06742 0.69029 D42 -1.25677 0.00073 0.00000 -0.06468 -0.06463 -1.32141 D43 1.17043 -0.00148 0.00000 -0.05323 -0.05467 1.11575 D44 -0.99929 -0.00136 0.00000 -0.05946 -0.06029 -1.05958 D45 -3.01377 -0.00114 0.00000 -0.05663 -0.05750 -3.07127 D46 -1.20205 0.00081 0.00000 -0.04456 -0.04525 -1.24730 D47 1.03938 0.00078 0.00000 -0.04095 -0.04317 0.99621 D48 2.96276 0.00177 0.00000 -0.01297 -0.01375 2.94901 D49 2.97111 0.00060 0.00000 -0.04076 -0.04116 2.92995 D50 -1.07065 0.00057 0.00000 -0.03715 -0.03907 -1.10972 D51 0.85273 0.00156 0.00000 -0.00917 -0.00965 0.84308 D52 0.93575 -0.00086 0.00000 -0.05834 -0.05788 0.87787 D53 -3.10601 -0.00089 0.00000 -0.05473 -0.05580 3.12138 D54 -1.18263 0.00010 0.00000 -0.02675 -0.02638 -1.20901 D55 -0.00202 0.00002 0.00000 0.06060 0.06047 0.05845 D56 2.16616 0.00117 0.00000 0.07300 0.07254 2.23870 D57 -2.08424 0.00041 0.00000 0.06861 0.06826 -2.01599 D58 -2.16571 -0.00151 0.00000 0.04479 0.04512 -2.12059 D59 0.00247 -0.00035 0.00000 0.05719 0.05720 0.05967 D60 2.03525 -0.00111 0.00000 0.05280 0.05291 2.08816 D61 2.08270 -0.00042 0.00000 0.05731 0.05751 2.14021 D62 -2.03230 0.00073 0.00000 0.06971 0.06959 -1.96272 D63 0.00048 -0.00003 0.00000 0.06532 0.06530 0.06578 D64 -0.78118 -0.00072 0.00000 -0.07325 -0.07334 -0.85453 D65 -0.01519 0.00055 0.00000 0.06649 0.06580 0.05061 D66 -1.85135 0.00289 0.00000 0.11711 0.11836 -1.73299 D67 1.79824 0.00336 0.00000 0.06590 0.06591 1.86415 D68 1.80198 -0.00260 0.00000 -0.01628 -0.01775 1.78423 D69 -0.03417 -0.00026 0.00000 0.03434 0.03480 0.00063 D70 -2.66777 0.00020 0.00000 -0.01687 -0.01765 -2.68542 D71 -1.81199 -0.00280 0.00000 0.01737 0.01662 -1.79537 D72 2.63504 -0.00046 0.00000 0.06800 0.06918 2.70422 D73 0.00144 0.00000 0.00000 0.01678 0.01673 0.01817 D74 1.22116 -0.00057 0.00000 -0.05302 -0.05243 1.16873 D75 -1.91953 -0.00124 0.00000 -0.07181 -0.07110 -1.99063 D76 -0.45329 0.00102 0.00000 0.05630 0.05571 -0.39758 D77 2.68920 0.00035 0.00000 0.03751 0.03704 2.72624 D78 3.13080 0.00064 0.00000 0.01013 0.01005 3.14085 D79 -0.00989 -0.00003 0.00000 -0.00866 -0.00862 -0.01851 D80 2.32963 -0.00256 0.00000 -0.06769 -0.07035 2.25928 D81 -1.38389 -0.00253 0.00000 -0.00818 -0.00947 -1.39336 D82 1.96120 -0.00042 0.00000 -0.08150 -0.08124 1.87997 D83 -1.17479 -0.00084 0.00000 -0.07708 -0.07700 -1.25179 D84 0.00747 0.00002 0.00000 -0.01972 -0.01973 -0.01226 D85 -3.12853 -0.00040 0.00000 -0.01529 -0.01549 3.13916 D86 -2.65238 -0.00065 0.00000 -0.08193 -0.08145 -2.73383 D87 0.49481 -0.00107 0.00000 -0.07750 -0.07721 0.41759 D88 0.01454 0.00004 0.00000 -0.00386 -0.00395 0.01060 D89 -3.12634 -0.00048 0.00000 -0.01865 -0.01876 3.13809 D90 -0.01363 -0.00004 0.00000 0.01418 0.01423 0.00060 D91 3.12354 0.00029 0.00000 0.01070 0.01090 3.13444 Item Value Threshold Converged? Maximum Force 0.006457 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.309104 0.001800 NO RMS Displacement 0.073011 0.001200 NO Predicted change in Energy=-5.936720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.762334 -0.077671 -0.003824 2 6 0 -3.647852 0.763480 1.080645 3 6 0 -2.481634 -1.683209 1.228345 4 6 0 -3.149207 -1.348268 0.067364 5 6 0 -3.599560 0.208247 2.461390 6 1 0 -3.058350 0.909105 3.152418 7 1 0 -4.661252 0.163701 2.836014 8 6 0 -2.985232 -1.183487 2.537634 9 1 0 -2.172265 -1.207413 3.312309 10 1 0 -3.771673 -1.912538 2.883533 11 1 0 -1.798164 -2.545948 1.269498 12 1 0 -3.933948 1.824032 1.009614 13 6 0 -0.841495 -0.178584 0.819634 14 1 0 -0.528647 -0.861677 0.027890 15 6 0 -1.411202 1.082643 0.681328 16 1 0 -1.642133 1.602129 -0.250254 17 1 0 -3.055329 -1.960648 -0.840768 18 1 0 -4.169798 0.278299 -0.960945 19 6 0 -0.165311 -0.222791 2.150038 20 6 0 -1.074253 1.849302 1.915414 21 8 0 0.471256 -1.064292 2.761891 22 8 0 -0.321106 1.025999 2.778868 23 8 0 -1.307586 2.976540 2.319146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377212 0.000000 3 C 2.395033 2.714436 0.000000 4 C 1.412589 2.394757 1.380477 0.000000 5 C 2.487072 1.488984 2.519476 2.890833 0.000000 6 H 3.381003 2.158926 3.279443 3.823813 1.123223 7 H 2.988477 2.113773 3.278172 3.498250 1.126729 8 C 2.878493 2.520429 1.489151 2.481184 1.523199 9 H 3.847256 3.322965 2.159860 3.391744 2.182963 10 H 3.421061 3.229057 2.111028 2.938822 2.169229 11 H 3.401721 3.795961 1.101428 2.169075 3.500175 12 H 2.161708 1.100758 3.802341 3.401050 2.197779 13 C 3.036374 2.971741 2.262962 2.694366 3.232943 14 H 3.327521 3.671357 2.435193 2.665645 4.061670 15 C 2.709904 2.294323 3.015789 3.050728 2.953320 16 H 2.716193 2.549025 3.699251 3.328211 3.623181 17 H 2.178517 3.385821 2.165023 1.099330 3.988050 18 H 1.099465 2.162387 3.389750 2.178243 3.470224 19 C 4.195086 3.774178 2.889236 3.808919 3.475168 20 C 3.823935 2.915349 3.864119 4.236175 3.060772 21 O 5.152270 4.809822 3.384432 4.522043 4.275651 22 O 4.561086 3.744344 3.796288 4.581217 3.393784 23 O 4.555236 3.450850 4.927626 5.212106 3.596780 6 7 8 9 10 6 H 0.000000 7 H 1.795838 0.000000 8 C 2.182258 2.170942 0.000000 9 H 2.300078 2.881296 1.123214 0.000000 10 H 2.922807 2.259287 1.126787 1.799765 0.000000 11 H 4.131688 4.241868 2.207623 2.470770 2.626986 12 H 2.489051 2.573210 3.504295 4.194711 4.183284 13 C 3.396968 4.332839 2.925229 3.007137 3.981485 14 H 4.392919 5.100528 3.526639 3.688960 4.447046 15 C 2.974810 4.006239 3.325476 3.570103 4.403707 16 H 3.750217 4.550737 4.163639 4.567978 5.168021 17 H 4.917421 4.539887 3.467346 4.312217 3.792872 18 H 4.307318 3.830347 3.972413 4.945521 4.442779 19 C 3.264295 4.564364 3.004184 2.519567 4.049580 20 C 2.520077 4.068823 3.638243 3.535599 4.729141 21 O 4.062625 5.277888 3.465806 2.704006 4.328598 22 O 2.765087 4.425346 3.469523 2.949488 4.533471 23 O 2.834397 4.407527 4.490887 4.386287 5.503939 11 12 13 14 15 11 H 0.000000 12 H 4.870918 0.000000 13 C 2.592683 3.689150 0.000000 14 H 2.447454 4.446671 1.091489 0.000000 15 C 3.696262 2.649844 1.390822 2.232994 0.000000 16 H 4.420467 2.624676 2.226346 2.718005 1.091348 17 H 2.525126 4.303451 3.291466 2.889017 3.779093 18 H 4.309977 2.515555 3.802210 3.941487 3.309664 19 C 2.972981 4.437643 1.493035 2.245818 2.326695 20 C 4.501053 2.999828 2.316729 3.348110 1.491399 21 O 3.093995 5.551461 2.506024 2.918154 3.532948 22 O 4.149542 4.101188 2.358055 3.342794 2.364570 23 O 5.642721 3.152924 3.524285 4.537456 2.505999 16 17 18 19 20 16 H 0.000000 17 H 3.878041 0.000000 18 H 2.940526 2.503871 0.000000 19 C 3.357490 4.507468 5.095608 0.000000 20 C 2.252488 5.102639 4.508203 2.274818 0.000000 21 O 4.544142 5.120489 6.099298 1.219715 3.405019 22 O 3.354492 5.431187 5.418273 1.406832 1.410890 23 O 2.933043 6.116820 5.121694 3.401340 1.219881 21 22 23 21 O 0.000000 22 O 2.235496 0.000000 23 O 4.437187 2.233629 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 2.259207 -0.855393 -0.649857 2 6 0 1.335210 -1.399142 0.214596 3 6 0 1.487731 1.305226 0.037702 4 6 0 2.334788 0.551622 -0.749885 5 6 0 0.986411 -0.698067 1.481050 6 1 0 -0.046601 -0.980604 1.819709 7 1 0 1.687655 -1.082785 2.274629 8 6 0 1.114915 0.817222 1.394326 9 1 0 0.168640 1.308257 1.747960 10 1 0 1.927712 1.156681 2.097019 11 1 0 1.331995 2.379214 -0.150554 12 1 0 1.099495 -2.474117 0.191440 13 6 0 -0.328521 0.654019 -1.144733 14 1 0 0.066302 1.289439 -1.939532 15 6 0 -0.406331 -0.734455 -1.122994 16 1 0 -0.081986 -1.424285 -1.904002 17 1 0 2.916899 1.010609 -1.561676 18 1 0 2.808331 -1.483254 -1.366150 19 6 0 -1.386220 1.177734 -0.230321 20 6 0 -1.532273 -1.092323 -0.212798 21 8 0 -1.749359 2.289997 0.114216 22 8 0 -2.098823 0.090458 0.307454 23 8 0 -2.035310 -2.137682 0.164411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2087832 0.8552374 0.6643087 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1181531177 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.527026582626E-01 A.U. after 15 cycles Convg = 0.7426D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000610480 0.008015118 0.002805252 2 6 -0.016916891 -0.002974479 -0.000361780 3 6 -0.015044089 -0.009586238 -0.001850241 4 6 0.009239027 -0.004527376 0.005580341 5 6 0.003886170 0.000234575 -0.000774907 6 1 0.001431316 0.000423099 -0.000869012 7 1 0.000054493 -0.000141942 -0.000430934 8 6 0.002311827 0.002140342 -0.000789191 9 1 0.000863470 0.000674365 -0.000826613 10 1 0.000257109 -0.000116088 0.000046606 11 1 -0.000745536 -0.000402898 -0.000011050 12 1 0.001252367 0.001051679 -0.000765683 13 6 0.010558498 0.012810219 -0.003009810 14 1 -0.003306789 -0.001309550 -0.000285970 15 6 0.018035014 -0.004954932 0.000547672 16 1 -0.005991755 -0.001398348 0.001399002 17 1 0.000176691 0.000355930 -0.000267376 18 1 0.001107152 0.000201792 -0.000481970 19 6 -0.002102179 -0.001301916 -0.001250016 20 6 -0.005991623 0.000072926 0.002427120 21 8 0.000210227 -0.000193701 0.000169454 22 8 -0.000658074 0.001018418 -0.000137388 23 8 0.000763094 -0.000090993 -0.000863507 ------------------------------------------------------------------- Cartesian Forces: Max 0.018035014 RMS 0.004820194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008710705 RMS 0.001512120 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 --- -0.02271 -0.00360 0.00076 0.00610 0.00699 Eigenvalues --- 0.00826 0.00987 0.01105 0.01221 0.01496 Eigenvalues --- 0.01607 0.01769 0.01913 0.02142 0.02355 Eigenvalues --- 0.02602 0.02660 0.03057 0.03217 0.03308 Eigenvalues --- 0.03472 0.03586 0.03683 0.03707 0.03810 Eigenvalues --- 0.04380 0.06888 0.07187 0.07655 0.07708 Eigenvalues --- 0.07811 0.10050 0.11084 0.11194 0.11524 Eigenvalues --- 0.12331 0.14203 0.15301 0.16656 0.22060 Eigenvalues --- 0.27579 0.28113 0.29266 0.30381 0.31612 Eigenvalues --- 0.31793 0.31896 0.33626 0.34134 0.35009 Eigenvalues --- 0.35318 0.36484 0.36743 0.37373 0.38775 Eigenvalues --- 0.39466 0.42522 0.47319 0.50321 0.59710 Eigenvalues --- 0.63569 1.19733 1.205491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D72 D66 D86 1 0.54078 0.39576 0.18679 0.17714 -0.17628 D87 D4 D13 D12 D11 1 -0.17471 0.14189 -0.14099 -0.13517 -0.13415 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05397 -0.06146 0.01411 -0.02271 2 R2 -0.02660 0.05579 -0.00101 -0.00360 3 R3 -0.00258 0.00083 -0.00051 0.00076 4 R4 0.01996 -0.00803 0.00099 0.00610 5 R5 0.01029 -0.00691 -0.00015 0.00699 6 R6 -0.35660 0.39576 -0.00156 0.00826 7 R7 0.05939 -0.05144 0.00004 0.00987 8 R8 0.01509 -0.01475 0.00150 0.01105 9 R9 0.00685 -0.00188 0.00014 0.01221 10 R10 -0.56339 0.54078 -0.00104 0.01496 11 R11 -0.00254 0.00014 -0.00058 0.01607 12 R12 -0.00105 0.00273 -0.00003 0.01769 13 R13 -0.00298 0.00043 0.00182 0.01913 14 R14 -0.00275 0.00021 -0.00198 0.02142 15 R15 -0.00134 0.00033 -0.00251 0.02355 16 R16 -0.00270 0.00056 0.00412 0.02602 17 R17 0.04838 -0.00628 -0.00126 0.02660 18 R18 0.01197 0.00020 0.00060 0.03057 19 R19 0.05755 -0.08512 0.00083 0.03217 20 R20 0.00484 0.01827 -0.00012 0.03308 21 R21 0.01011 -0.00622 -0.00090 0.03472 22 R22 0.00360 0.00214 -0.00032 0.03586 23 R23 0.00039 -0.00428 0.00100 0.03683 24 R24 0.00447 -0.00431 0.00078 0.03707 25 R25 0.00214 0.00211 -0.00024 0.03810 26 R26 0.00036 -0.00422 0.00107 0.04380 27 A1 -0.01693 0.02008 -0.00071 0.06888 28 A2 -0.00551 0.00882 0.00138 0.07187 29 A3 0.02715 -0.02981 0.00036 0.07655 30 A4 -0.04031 0.02582 0.00081 0.07708 31 A5 -0.00991 0.02692 -0.00117 0.07811 32 A6 0.03908 -0.01776 -0.00229 0.10050 33 A7 -0.00202 0.00978 0.00157 0.11084 34 A8 0.00896 -0.05228 0.00041 0.11194 35 A9 0.09733 -0.10483 0.00035 0.11524 36 A10 -0.04649 0.02801 0.00099 0.12331 37 A11 -0.00404 0.00998 0.00091 0.14203 38 A12 0.08170 -0.04356 0.00095 0.15301 39 A13 0.00087 -0.00641 0.00187 0.16656 40 A14 0.05587 -0.08145 -0.00344 0.22060 41 A15 0.01036 0.03071 0.00002 0.27579 42 A16 -0.00985 0.01426 0.00024 0.28113 43 A17 0.02358 -0.02456 0.00012 0.29266 44 A18 -0.00812 0.01084 -0.00107 0.30381 45 A19 -0.00598 -0.01988 0.00202 0.31612 46 A20 0.00467 -0.00396 -0.00074 0.31793 47 A21 -0.00647 0.02409 -0.00015 0.31896 48 A22 0.00667 0.00961 0.00120 0.33626 49 A23 -0.00002 0.00320 0.00079 0.34134 50 A24 0.00238 -0.01426 0.00004 0.35009 51 A25 -0.01175 0.01001 -0.00109 0.35318 52 A26 -0.00258 -0.00681 0.00005 0.36484 53 A27 0.00505 -0.00304 0.00198 0.36743 54 A28 0.00021 0.00769 0.00106 0.37373 55 A29 0.00557 -0.01216 0.00200 0.38775 56 A30 0.00497 0.00331 -0.00059 0.39466 57 A31 -0.09186 0.08177 -0.00053 0.42522 58 A32 0.09970 -0.10805 -0.00088 0.47319 59 A33 0.01137 0.00847 -0.00919 0.50321 60 A34 0.04389 -0.01432 0.00100 0.59710 61 A35 -0.05264 0.04121 -0.00185 0.63569 62 A36 -0.00587 0.00474 -0.00074 1.19733 63 A37 -0.01082 0.00689 -0.00016 1.20549 64 A38 0.03116 -0.03529 0.000001000.00000 65 A39 0.09393 -0.10420 0.000001000.00000 66 A40 0.02576 -0.02228 0.000001000.00000 67 A41 -0.05685 0.04609 0.000001000.00000 68 A42 -0.00292 0.01834 0.000001000.00000 69 A43 -0.01212 0.01293 0.000001000.00000 70 A44 -0.09555 0.08786 0.000001000.00000 71 A45 -0.00254 -0.00083 0.000001000.00000 72 A46 0.00304 -0.00897 0.000001000.00000 73 A47 -0.00051 0.00980 0.000001000.00000 74 A48 -0.00046 -0.01070 0.000001000.00000 75 A49 -0.00165 0.00575 0.000001000.00000 76 A50 0.00216 0.00494 0.000001000.00000 77 A51 0.01121 -0.00576 0.000001000.00000 78 D1 -0.12406 0.13301 0.000001000.00000 79 D2 0.04047 -0.06543 0.000001000.00000 80 D3 -0.09652 0.06531 0.000001000.00000 81 D4 -0.15743 0.14189 0.000001000.00000 82 D5 0.00710 -0.05655 0.000001000.00000 83 D6 -0.12989 0.07419 0.000001000.00000 84 D7 0.00534 -0.00166 0.000001000.00000 85 D8 -0.02592 -0.00603 0.000001000.00000 86 D9 0.03490 -0.00649 0.000001000.00000 87 D10 0.00364 -0.01087 0.000001000.00000 88 D11 0.09963 -0.13415 0.000001000.00000 89 D12 0.10707 -0.13517 0.000001000.00000 90 D13 0.10930 -0.14099 0.000001000.00000 91 D14 -0.05691 0.05670 0.000001000.00000 92 D15 -0.04946 0.05567 0.000001000.00000 93 D16 -0.04723 0.04985 0.000001000.00000 94 D17 0.05850 -0.08770 0.000001000.00000 95 D18 0.06595 -0.08872 0.000001000.00000 96 D19 0.06818 -0.09455 0.000001000.00000 97 D20 -0.09181 0.08127 0.000001000.00000 98 D21 0.07262 -0.11080 0.000001000.00000 99 D22 0.00847 -0.02675 0.000001000.00000 100 D23 -0.01220 -0.02195 0.000001000.00000 101 D24 -0.00507 -0.02975 0.000001000.00000 102 D25 -0.02250 -0.01201 0.000001000.00000 103 D26 -0.04317 -0.00721 0.000001000.00000 104 D27 -0.03603 -0.01502 0.000001000.00000 105 D28 0.00302 -0.04084 0.000001000.00000 106 D29 -0.01765 -0.03604 0.000001000.00000 107 D30 -0.01052 -0.04385 0.000001000.00000 108 D31 0.12281 -0.10692 0.000001000.00000 109 D32 0.15819 -0.10654 0.000001000.00000 110 D33 -0.04502 -0.00138 0.000001000.00000 111 D34 -0.00963 -0.00100 0.000001000.00000 112 D35 0.01736 0.00886 0.000001000.00000 113 D36 0.05274 0.00923 0.000001000.00000 114 D37 -0.12840 0.08833 0.000001000.00000 115 D38 -0.11769 0.07587 0.000001000.00000 116 D39 -0.12510 0.07714 0.000001000.00000 117 D40 0.03103 -0.01445 0.000001000.00000 118 D41 0.04174 -0.02692 0.000001000.00000 119 D42 0.03433 -0.02564 0.000001000.00000 120 D43 -0.01075 -0.00466 0.000001000.00000 121 D44 -0.00004 -0.01713 0.000001000.00000 122 D45 -0.00746 -0.01585 0.000001000.00000 123 D46 -0.00069 -0.04185 0.000001000.00000 124 D47 -0.01761 -0.03686 0.000001000.00000 125 D48 -0.00728 -0.03292 0.000001000.00000 126 D49 0.01933 -0.04797 0.000001000.00000 127 D50 0.00240 -0.04298 0.000001000.00000 128 D51 0.01274 -0.03903 0.000001000.00000 129 D52 0.00558 -0.03397 0.000001000.00000 130 D53 -0.01135 -0.02899 0.000001000.00000 131 D54 -0.00101 -0.02504 0.000001000.00000 132 D55 0.01574 0.03105 0.000001000.00000 133 D56 0.00364 0.03563 0.000001000.00000 134 D57 0.01298 0.03690 0.000001000.00000 135 D58 0.02856 0.03675 0.000001000.00000 136 D59 0.01645 0.04133 0.000001000.00000 137 D60 0.02579 0.04260 0.000001000.00000 138 D61 0.01916 0.03159 0.000001000.00000 139 D62 0.00706 0.03616 0.000001000.00000 140 D63 0.01640 0.03744 0.000001000.00000 141 D64 0.05348 -0.10328 0.000001000.00000 142 D65 0.00752 0.02958 0.000001000.00000 143 D66 -0.11831 0.17714 0.000001000.00000 144 D67 0.04670 -0.00198 0.000001000.00000 145 D68 0.12686 -0.08976 0.000001000.00000 146 D69 0.00103 0.05780 0.000001000.00000 147 D70 0.16604 -0.12131 0.000001000.00000 148 D71 -0.04249 0.03923 0.000001000.00000 149 D72 -0.16832 0.18679 0.000001000.00000 150 D73 -0.00331 0.00767 0.000001000.00000 151 D74 -0.02571 -0.01790 0.000001000.00000 152 D75 -0.02615 -0.01756 0.000001000.00000 153 D76 -0.16593 0.11522 0.000001000.00000 154 D77 -0.16637 0.11557 0.000001000.00000 155 D78 0.00130 -0.01245 0.000001000.00000 156 D79 0.00086 -0.01210 0.000001000.00000 157 D80 0.10555 -0.10979 0.000001000.00000 158 D81 -0.07980 0.09406 0.000001000.00000 159 D82 0.04710 -0.04237 0.000001000.00000 160 D83 0.03980 -0.04080 0.000001000.00000 161 D84 0.00476 -0.00085 0.000001000.00000 162 D85 -0.00254 0.00071 0.000001000.00000 163 D86 0.17118 -0.17628 0.000001000.00000 164 D87 0.16388 -0.17471 0.000001000.00000 165 D88 0.00235 0.01127 0.000001000.00000 166 D89 0.00197 0.01146 0.000001000.00000 167 D90 -0.00417 -0.00698 0.000001000.00000 168 D91 0.00156 -0.00819 0.000001000.00000 RFO step: Lambda0=6.758596340D-03 Lambda=-4.13921104D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.09688145 RMS(Int)= 0.00397832 Iteration 2 RMS(Cart)= 0.00510098 RMS(Int)= 0.00124551 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00124549 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60255 -0.00435 0.00000 0.01252 0.01345 2.61600 R2 2.66941 0.00612 0.00000 -0.00869 -0.00869 2.66071 R3 2.07769 0.00007 0.00000 -0.00073 -0.00073 2.07696 R4 2.81377 -0.00183 0.00000 -0.00006 -0.00092 2.81285 R5 2.08013 -0.00009 0.00000 -0.00208 -0.00128 2.07885 R6 4.33564 0.00442 0.00000 -0.08076 -0.08334 4.25230 R7 2.60872 -0.00690 0.00000 0.00775 0.00683 2.61555 R8 2.81409 -0.00155 0.00000 0.00471 0.00631 2.82039 R9 2.08140 -0.00015 0.00000 0.00027 0.00027 2.08167 R10 4.27638 0.00871 0.00000 -0.21274 -0.21238 4.06400 R11 2.07743 0.00004 0.00000 -0.00006 -0.00006 2.07737 R12 2.12258 0.00042 0.00000 -0.00104 -0.00104 2.12154 R13 2.12921 -0.00019 0.00000 -0.00008 -0.00008 2.12913 R14 2.87843 0.00023 0.00000 0.00067 0.00158 2.88001 R15 2.12257 0.00004 0.00000 0.00121 0.00121 2.12377 R16 2.12932 -0.00009 0.00000 -0.00126 -0.00126 2.12806 R17 4.95992 0.00056 0.00000 -0.13044 -0.12941 4.83050 R18 2.06262 0.00008 0.00000 0.00005 0.00005 2.06267 R19 2.62827 -0.00503 0.00000 0.01341 0.01267 2.64095 R20 2.82143 -0.00135 0.00000 -0.00688 -0.00711 2.81432 R21 2.06235 0.00000 0.00000 0.00084 0.00129 2.06363 R22 2.81834 -0.00050 0.00000 0.00117 0.00159 2.81992 R23 2.30493 0.00033 0.00000 0.00065 0.00065 2.30557 R24 2.65853 0.00101 0.00000 0.00102 0.00055 2.65908 R25 2.66620 -0.00082 0.00000 -0.00091 -0.00097 2.66522 R26 2.30524 -0.00052 0.00000 0.00065 0.00065 2.30589 A1 2.06418 -0.00003 0.00000 -0.00428 -0.00394 2.06024 A2 2.11595 0.00019 0.00000 -0.00070 -0.00079 2.11517 A3 2.08973 -0.00014 0.00000 0.00520 0.00482 2.09455 A4 2.10034 0.00033 0.00000 -0.01684 -0.01760 2.08275 A5 2.11301 -0.00031 0.00000 -0.00894 -0.00994 2.10307 A6 1.59975 -0.00032 0.00000 0.01712 0.01654 1.61629 A7 2.01257 0.00088 0.00000 0.00934 0.01028 2.02285 A8 1.75346 -0.00229 0.00000 -0.00475 -0.00544 1.74802 A9 1.67912 0.00004 0.00000 0.03258 0.03289 1.71201 A10 2.08802 0.00090 0.00000 0.00355 0.00314 2.09116 A11 2.11946 -0.00036 0.00000 -0.00868 -0.00827 2.11119 A12 1.60808 -0.00049 0.00000 -0.00443 -0.00534 1.60274 A13 2.02623 0.00010 0.00000 0.00048 0.00052 2.02675 A14 1.75257 -0.00246 0.00000 0.01720 0.01632 1.76889 A15 1.64868 0.00096 0.00000 0.00106 0.00241 1.65109 A16 2.06067 0.00043 0.00000 0.00165 0.00008 2.06075 A17 2.09035 -0.00034 0.00000 0.00365 0.00433 2.09468 A18 2.11563 0.00000 0.00000 -0.00353 -0.00284 2.11280 A19 1.93205 -0.00101 0.00000 0.00527 0.00640 1.93846 A20 1.86764 0.00003 0.00000 -0.00364 -0.00234 1.86530 A21 1.98254 0.00055 0.00000 -0.00427 -0.00827 1.97427 A22 1.84849 0.00062 0.00000 0.00426 0.00365 1.85214 A23 1.92303 0.00064 0.00000 0.00077 0.00177 1.92479 A24 1.90421 -0.00085 0.00000 -0.00205 -0.00067 1.90354 A25 1.98122 0.00055 0.00000 0.00475 0.00353 1.98475 A26 1.93315 -0.00077 0.00000 -0.00825 -0.00766 1.92549 A27 1.86378 -0.00002 0.00000 0.00592 0.00607 1.86985 A28 1.92399 0.00055 0.00000 -0.00263 -0.00285 1.92114 A29 1.90186 -0.00074 0.00000 -0.00106 -0.00014 1.90172 A30 1.85424 0.00038 0.00000 0.00150 0.00133 1.85557 A31 1.28968 0.00011 0.00000 0.00621 0.00468 1.29436 A32 1.49335 -0.00012 0.00000 0.04872 0.05209 1.54544 A33 1.90077 -0.00073 0.00000 0.00841 0.00383 1.90460 A34 1.71896 -0.00094 0.00000 -0.04166 -0.04135 1.67761 A35 2.23039 -0.00018 0.00000 -0.01900 -0.01978 2.21061 A36 2.09212 0.00065 0.00000 0.00520 0.00507 2.09719 A37 1.87651 0.00031 0.00000 0.00389 0.00494 1.88145 A38 1.82954 0.00143 0.00000 0.01335 0.01056 1.84010 A39 1.57930 -0.00176 0.00000 -0.01810 -0.01800 1.56129 A40 1.71908 -0.00198 0.00000 0.06069 0.06231 1.78139 A41 2.21832 -0.00030 0.00000 -0.00542 -0.00411 2.21420 A42 1.86641 0.00144 0.00000 -0.00718 -0.00851 1.85790 A43 2.10534 -0.00010 0.00000 -0.00983 -0.01058 2.09476 A44 1.38500 0.00176 0.00000 0.05121 0.04993 1.43493 A45 2.35151 0.00016 0.00000 0.00265 0.00281 2.35432 A46 1.89849 -0.00026 0.00000 -0.00073 -0.00109 1.89740 A47 2.03307 0.00011 0.00000 -0.00183 -0.00164 2.03143 A48 1.90396 -0.00083 0.00000 0.00309 0.00369 1.90766 A49 2.35415 0.00005 0.00000 -0.00105 -0.00135 2.35280 A50 2.02504 0.00078 0.00000 -0.00206 -0.00238 2.02266 A51 1.87921 -0.00066 0.00000 0.00129 0.00090 1.88010 D1 -0.58082 0.00271 0.00000 -0.03798 -0.03809 -0.61891 D2 2.93452 -0.00029 0.00000 0.01174 0.00970 2.94422 D3 1.21950 -0.00010 0.00000 -0.03593 -0.03758 1.18193 D4 2.73598 0.00262 0.00000 -0.03986 -0.03918 2.69680 D5 -0.03187 -0.00039 0.00000 0.00985 0.00861 -0.02326 D6 -1.74688 -0.00020 0.00000 -0.03782 -0.03867 -1.78555 D7 0.01331 0.00008 0.00000 -0.02186 -0.02218 -0.00888 D8 -2.93635 -0.00045 0.00000 -0.03157 -0.03114 -2.96749 D9 2.98240 0.00021 0.00000 -0.02060 -0.02167 2.96073 D10 0.03275 -0.00032 0.00000 -0.03031 -0.03063 0.00212 D11 2.69187 -0.00206 0.00000 0.11440 0.11343 2.80530 D12 -1.58483 -0.00182 0.00000 0.12012 0.11974 -1.46509 D13 0.51769 -0.00253 0.00000 0.11245 0.11233 0.63002 D14 -0.80297 0.00054 0.00000 0.06405 0.06396 -0.73902 D15 1.20351 0.00078 0.00000 0.06977 0.07028 1.27378 D16 -2.97715 0.00008 0.00000 0.06210 0.06286 -2.91429 D17 0.97836 -0.00036 0.00000 0.10153 0.10189 1.08025 D18 2.98484 -0.00012 0.00000 0.10724 0.10821 3.09305 D19 -1.19582 -0.00083 0.00000 0.09958 0.10080 -1.09502 D20 -1.30790 0.00028 0.00000 -0.06009 -0.06184 -1.36974 D21 2.18973 -0.00249 0.00000 -0.00764 -0.01014 2.17959 D22 -1.08766 0.00055 0.00000 0.12204 0.12073 -0.96693 D23 1.15987 -0.00006 0.00000 0.11302 0.11243 1.27230 D24 -3.00988 -0.00068 0.00000 0.10585 0.10453 -2.90535 D25 1.02911 0.00049 0.00000 0.10805 0.10569 1.13480 D26 -3.00654 -0.00012 0.00000 0.09903 0.09739 -2.90915 D27 -0.89311 -0.00074 0.00000 0.09186 0.08949 -0.80362 D28 3.07501 0.00091 0.00000 0.12532 0.12406 -3.08411 D29 -0.96064 0.00030 0.00000 0.11629 0.11576 -0.84488 D30 1.15279 -0.00032 0.00000 0.10912 0.10786 1.26065 D31 0.59078 -0.00270 0.00000 0.00416 0.00426 0.59505 D32 -2.74567 -0.00220 0.00000 0.01485 0.01415 -2.73152 D33 -2.89652 -0.00049 0.00000 -0.01141 -0.01080 -2.90733 D34 0.05022 0.00000 0.00000 -0.00071 -0.00092 0.04930 D35 -1.21142 0.00030 0.00000 -0.01384 -0.01211 -1.22353 D36 1.73532 0.00079 0.00000 -0.00314 -0.00222 1.73309 D37 -0.60376 0.00242 0.00000 0.07262 0.07240 -0.53136 D38 -2.77909 0.00187 0.00000 0.07903 0.07955 -2.69954 D39 1.49240 0.00182 0.00000 0.07816 0.07852 1.57093 D40 2.86562 0.00043 0.00000 0.08920 0.08850 2.95411 D41 0.69029 -0.00012 0.00000 0.09562 0.09565 0.78594 D42 -1.32141 -0.00017 0.00000 0.09475 0.09463 -1.22678 D43 1.11575 0.00060 0.00000 0.07871 0.07685 1.19260 D44 -1.05958 0.00006 0.00000 0.08513 0.08401 -0.97557 D45 -3.07127 0.00001 0.00000 0.08426 0.08298 -2.98829 D46 -1.24730 0.00071 0.00000 0.12271 0.12149 -1.12581 D47 0.99621 0.00035 0.00000 0.12214 0.12177 1.11798 D48 2.94901 0.00007 0.00000 0.11105 0.11080 3.05981 D49 2.92995 0.00027 0.00000 0.11748 0.11703 3.04699 D50 -1.10972 -0.00009 0.00000 0.11692 0.11732 -0.99240 D51 0.84308 -0.00037 0.00000 0.10582 0.10635 0.94943 D52 0.87787 0.00038 0.00000 0.11356 0.11276 0.99063 D53 3.12138 0.00001 0.00000 0.11299 0.11305 -3.04876 D54 -1.20901 -0.00027 0.00000 0.10190 0.10208 -1.10693 D55 0.05845 -0.00013 0.00000 -0.12175 -0.12204 -0.06360 D56 2.23870 -0.00030 0.00000 -0.13119 -0.13178 2.10692 D57 -2.01599 0.00005 0.00000 -0.13149 -0.13187 -2.14786 D58 -2.12059 0.00029 0.00000 -0.12613 -0.12569 -2.24628 D59 0.05967 0.00012 0.00000 -0.13557 -0.13542 -0.07576 D60 2.08816 0.00047 0.00000 -0.13587 -0.13551 1.95265 D61 2.14021 -0.00032 0.00000 -0.13052 -0.13070 2.00951 D62 -1.96272 -0.00049 0.00000 -0.13996 -0.14044 -2.10315 D63 0.06578 -0.00015 0.00000 -0.14025 -0.14053 -0.07475 D64 -0.85453 -0.00040 0.00000 0.10160 0.10155 -0.75297 D65 0.05061 -0.00020 0.00000 -0.13350 -0.13530 -0.08469 D66 -1.73299 0.00108 0.00000 -0.11822 -0.11839 -1.85138 D67 1.86415 -0.00135 0.00000 -0.06407 -0.06536 1.79878 D68 1.78423 -0.00107 0.00000 -0.06959 -0.07154 1.71269 D69 0.00063 0.00022 0.00000 -0.05431 -0.05464 -0.05401 D70 -2.68542 -0.00221 0.00000 -0.00016 -0.00161 -2.68703 D71 -1.79537 0.00104 0.00000 -0.09134 -0.09204 -1.88740 D72 2.70422 0.00232 0.00000 -0.07606 -0.07513 2.62909 D73 0.01817 -0.00011 0.00000 -0.02192 -0.02210 -0.00393 D74 1.16873 0.00040 0.00000 0.00858 0.01171 1.18044 D75 -1.99063 0.00095 0.00000 0.01585 0.01982 -1.97081 D76 -0.39758 0.00098 0.00000 -0.02492 -0.02559 -0.42318 D77 2.72624 0.00153 0.00000 -0.01765 -0.01749 2.70875 D78 3.14085 -0.00069 0.00000 0.00197 0.00073 3.14158 D79 -0.01851 -0.00014 0.00000 0.00924 0.00884 -0.00967 D80 2.25928 0.00007 0.00000 -0.02454 -0.02956 2.22972 D81 -1.39336 0.00313 0.00000 -0.08447 -0.08818 -1.48155 D82 1.87997 0.00151 0.00000 0.06289 0.06133 1.94130 D83 -1.25179 0.00096 0.00000 0.06642 0.06517 -1.18662 D84 -0.01226 0.00033 0.00000 0.02788 0.02861 0.01635 D85 3.13916 -0.00021 0.00000 0.03141 0.03245 -3.11158 D86 -2.73383 -0.00181 0.00000 0.07647 0.07528 -2.65855 D87 0.41759 -0.00235 0.00000 0.08000 0.07911 0.49671 D88 0.01060 0.00034 0.00000 0.00832 0.00922 0.01982 D89 3.13809 0.00078 0.00000 0.01414 0.01568 -3.12942 D90 0.00060 -0.00043 0.00000 -0.02186 -0.02301 -0.02241 D91 3.13444 0.00000 0.00000 -0.02464 -0.02604 3.10840 Item Value Threshold Converged? Maximum Force 0.008711 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.440435 0.001800 NO RMS Displacement 0.097134 0.001200 NO Predicted change in Energy= 1.178067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.747315 -0.103380 -0.030167 2 6 0 -3.663046 0.780052 1.032287 3 6 0 -2.429483 -1.621324 1.270386 4 6 0 -3.111064 -1.353060 0.096000 5 6 0 -3.673046 0.250608 2.423408 6 1 0 -3.258199 1.004075 3.144922 7 1 0 -4.752847 0.104581 2.709999 8 6 0 -2.936876 -1.076422 2.563892 9 1 0 -2.095077 -0.974345 3.301456 10 1 0 -3.642129 -1.842468 2.992768 11 1 0 -1.738326 -2.476101 1.341927 12 1 0 -3.979589 1.826980 0.914293 13 6 0 -0.892896 -0.197199 0.784857 14 1 0 -0.622795 -0.821459 -0.068814 15 6 0 -1.452644 1.082508 0.738806 16 1 0 -1.662782 1.673885 -0.154861 17 1 0 -3.014932 -2.012004 -0.778646 18 1 0 -4.149832 0.212809 -1.002784 19 6 0 -0.148724 -0.322650 2.068760 20 6 0 -1.059492 1.761617 2.008065 21 8 0 0.506479 -1.203057 2.601802 22 8 0 -0.259306 0.889402 2.774942 23 8 0 -1.283156 2.853902 2.503886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384327 0.000000 3 C 2.394217 2.710162 0.000000 4 C 1.407989 2.394051 1.384089 0.000000 5 C 2.480091 1.488499 2.525874 2.881736 0.000000 6 H 3.398070 2.162710 3.330672 3.856638 1.122673 7 H 2.926235 2.111550 3.232531 3.413672 1.126689 8 C 2.886652 2.513888 1.492489 2.489450 1.524038 9 H 3.819448 3.268878 2.157696 3.383874 2.182079 10 H 3.489073 3.274376 2.118021 2.985434 2.169354 11 H 3.398306 3.795123 1.101571 2.167479 3.513927 12 H 2.161537 1.100082 3.797424 3.396555 2.203711 13 C 2.969979 2.947876 2.150575 2.594380 3.258008 14 H 3.206206 3.608377 2.386915 2.549754 4.082221 15 C 2.695026 2.250219 2.923611 3.015883 2.908630 16 H 2.742171 2.491850 3.671181 3.364944 3.565719 17 H 2.177028 3.390443 2.166545 1.099297 3.975635 18 H 1.099081 2.168003 3.389830 2.176765 3.459414 19 C 4.171742 3.826315 2.743322 3.705264 3.588210 20 C 3.854478 2.948577 3.723619 4.191200 3.047347 21 O 5.121651 4.876580 3.250767 4.403199 4.428702 22 O 4.584808 3.825474 3.643776 4.509755 3.490739 23 O 4.608581 3.482862 4.781551 5.180510 3.534854 6 7 8 9 10 6 H 0.000000 7 H 1.797838 0.000000 8 C 2.183876 2.171144 0.000000 9 H 2.300327 2.928762 1.123853 0.000000 10 H 2.876345 2.259348 1.126119 1.800638 0.000000 11 H 4.203859 4.197485 2.211068 2.494453 2.598314 12 H 2.484609 2.605599 3.498309 4.134895 4.230696 13 C 3.550722 4.323941 2.848833 2.895249 3.891024 14 H 4.539386 5.063267 3.514415 3.680992 4.419516 15 C 3.009248 3.966520 3.192939 3.348215 4.292980 16 H 3.725932 4.496514 4.071747 4.375629 5.117629 17 H 4.954826 4.435192 3.471882 4.309304 3.826968 18 H 4.315620 3.762990 3.981777 4.915062 4.521766 19 C 3.547839 4.668154 2.930378 2.394271 3.920142 20 C 2.588557 4.108449 3.447895 3.198560 4.541925 21 O 4.397637 5.420529 3.445891 2.703686 4.215762 22 O 3.023805 4.562025 3.328421 2.668487 4.353625 23 O 2.780931 4.431704 4.264485 3.993846 5.278224 11 12 13 14 15 11 H 0.000000 12 H 4.870589 0.000000 13 C 2.493687 3.693470 0.000000 14 H 2.443857 4.387344 1.091517 0.000000 15 C 3.620645 2.640167 1.397529 2.228450 0.000000 16 H 4.412309 2.556193 2.230863 2.704758 1.092028 17 H 2.518321 4.305160 3.200171 2.764702 3.784099 18 H 4.306189 2.511914 3.737833 3.792360 3.326309 19 C 2.773530 4.541941 1.489274 2.245612 2.333121 20 C 4.343134 3.118906 2.315373 3.343114 1.492239 21 O 2.871772 5.670415 2.504254 2.924562 3.540159 22 O 3.945585 4.263986 2.354268 3.338580 2.367952 23 O 5.474144 3.294256 3.523716 4.534659 2.506405 16 17 18 19 20 16 H 0.000000 17 H 3.975323 0.000000 18 H 3.006515 2.507594 0.000000 19 C 3.350077 4.379130 5.072471 0.000000 20 C 2.247200 5.082295 4.584127 2.275380 0.000000 21 O 4.536704 4.947945 6.056314 1.220057 3.405008 22 O 3.341992 5.351600 5.464905 1.407122 1.410375 23 O 2.933512 6.119730 5.243084 3.400993 1.220225 21 22 23 21 O 0.000000 22 O 2.234902 0.000000 23 O 4.435233 2.231816 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 2.340988 -0.582281 -0.714069 2 6 0 1.481704 -1.338064 0.064895 3 6 0 1.272670 1.361218 0.188030 4 6 0 2.235907 0.820115 -0.645687 5 6 0 1.090915 -0.840641 1.412293 6 1 0 0.156172 -1.346601 1.773756 7 1 0 1.908324 -1.148090 2.124154 8 6 0 0.926874 0.673564 1.466733 9 1 0 -0.119424 0.937145 1.781105 10 1 0 1.609568 1.087231 2.261058 11 1 0 0.997197 2.425604 0.119799 12 1 0 1.397465 -2.423996 -0.089493 13 6 0 -0.315593 0.689269 -1.096835 14 1 0 0.065498 1.357600 -1.871116 15 6 0 -0.319052 -0.707902 -1.128278 16 1 0 0.014910 -1.345549 -1.949497 17 1 0 2.781791 1.448159 -1.364036 18 1 0 2.970448 -1.049425 -1.484482 19 6 0 -1.431125 1.127497 -0.212821 20 6 0 -1.443653 -1.147520 -0.251473 21 8 0 -1.866020 2.206768 0.154029 22 8 0 -2.101168 -0.012831 0.267480 23 8 0 -1.885281 -2.228138 0.103744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2164983 0.8741921 0.6735113 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9434177115 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.490799895104E-01 A.U. after 16 cycles Convg = 0.2914D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003088185 -0.001620525 -0.000811343 2 6 -0.008205593 -0.000358675 0.000862880 3 6 -0.006510056 -0.005556582 0.005875626 4 6 -0.003698529 0.002653905 -0.003496553 5 6 0.003683319 -0.000976049 -0.000332393 6 1 0.001694242 0.000483782 -0.001144669 7 1 -0.000026383 0.000038583 0.000036243 8 6 0.000369874 0.000185753 -0.000367358 9 1 -0.000188704 0.000016431 -0.000007721 10 1 0.000198807 -0.000034864 -0.000000296 11 1 -0.001298775 -0.002343815 0.001086795 12 1 0.001558952 0.001628087 -0.000139502 13 6 0.008198185 0.001769752 -0.003403534 14 1 0.001267341 0.000136759 -0.001726962 15 6 0.007019891 0.002804954 0.003234453 16 1 -0.004090213 -0.001406115 0.000924404 17 1 -0.000039883 0.000070585 -0.000334812 18 1 0.000630359 0.000103608 -0.000361344 19 6 0.001648945 0.001795332 -0.000145816 20 6 -0.005565118 0.001024766 0.000226210 21 8 0.000489908 -0.000656678 0.000054634 22 8 -0.000919672 -0.000062924 0.000589384 23 8 0.000694916 0.000303931 -0.000618324 ------------------------------------------------------------------- Cartesian Forces: Max 0.008205593 RMS 0.002609548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010269946 RMS 0.001240440 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02234 0.00045 0.00077 0.00585 0.00646 Eigenvalues --- 0.00751 0.00976 0.01091 0.01229 0.01533 Eigenvalues --- 0.01688 0.01807 0.01987 0.02262 0.02367 Eigenvalues --- 0.02639 0.02968 0.03121 0.03269 0.03471 Eigenvalues --- 0.03575 0.03655 0.03710 0.03811 0.04171 Eigenvalues --- 0.04597 0.06893 0.07259 0.07659 0.07718 Eigenvalues --- 0.07876 0.10234 0.11095 0.11213 0.11561 Eigenvalues --- 0.12415 0.14254 0.15398 0.16671 0.22102 Eigenvalues --- 0.27626 0.28116 0.29342 0.30380 0.31671 Eigenvalues --- 0.31799 0.31900 0.33650 0.34157 0.35038 Eigenvalues --- 0.35356 0.36496 0.36773 0.37403 0.39016 Eigenvalues --- 0.39473 0.42516 0.47422 0.50804 0.59639 Eigenvalues --- 0.63631 1.19735 1.205561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D72 D66 D86 1 0.46860 0.41513 0.20022 0.18806 -0.18472 D87 D80 D4 A32 D70 1 -0.17414 -0.14549 0.14421 -0.14198 -0.13219 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05638 -0.06808 0.00707 -0.02234 2 R2 -0.02742 0.05991 0.00022 0.00045 3 R3 -0.00265 0.00028 -0.00021 0.00077 4 R4 0.01831 -0.00536 0.00081 0.00585 5 R5 0.01212 -0.01122 0.00089 0.00646 6 R6 -0.35881 0.41513 0.00020 0.00751 7 R7 0.05985 -0.05767 0.00031 0.00976 8 R8 0.01891 -0.01566 0.00098 0.01091 9 R9 0.00730 -0.00365 -0.00017 0.01229 10 R10 -0.52942 0.46860 0.00050 0.01533 11 R11 -0.00272 0.00001 -0.00043 0.01688 12 R12 -0.00094 0.00316 -0.00041 0.01807 13 R13 -0.00320 -0.00064 -0.00079 0.01987 14 R14 -0.00292 0.00205 0.00132 0.02262 15 R15 -0.00161 0.00111 -0.00111 0.02367 16 R16 -0.00273 -0.00011 -0.00101 0.02639 17 R17 0.05881 -0.04218 -0.00202 0.02968 18 R18 0.01285 -0.00178 0.00099 0.03121 19 R19 0.06073 -0.09205 -0.00074 0.03269 20 R20 0.00590 0.01780 -0.00010 0.03471 21 R21 0.01064 -0.00483 0.00087 0.03575 22 R22 0.00503 0.00559 -0.00134 0.03655 23 R23 0.00026 -0.00488 0.00018 0.03710 24 R24 0.00316 -0.00484 -0.00032 0.03811 25 R25 0.00209 0.00211 0.00606 0.04171 26 R26 0.00022 -0.00450 0.00764 0.04597 27 A1 -0.01572 0.01731 -0.00019 0.06893 28 A2 -0.00626 0.01136 0.00195 0.07259 29 A3 0.02721 -0.03035 0.00076 0.07659 30 A4 -0.04151 0.03229 0.00016 0.07718 31 A5 -0.01456 0.03274 -0.00193 0.07876 32 A6 0.04241 -0.02382 -0.00392 0.10234 33 A7 -0.00441 0.01130 0.00006 0.11095 34 A8 0.01199 -0.05035 -0.00054 0.11213 35 A9 0.09291 -0.11270 0.00184 0.11561 36 A10 -0.04807 0.03180 -0.00150 0.12415 37 A11 -0.00362 0.00438 0.00058 0.14254 38 A12 0.08330 -0.05149 0.00108 0.15398 39 A13 -0.00240 -0.00079 0.00030 0.16671 40 A14 0.05322 -0.08273 0.00003 0.22102 41 A15 0.01784 0.03315 -0.00191 0.27626 42 A16 -0.01231 0.01854 -0.00076 0.28116 43 A17 0.02531 -0.02748 0.00108 0.29342 44 A18 -0.00731 0.01094 0.00062 0.30380 45 A19 -0.00714 -0.02018 0.00109 0.31671 46 A20 0.00724 -0.00290 -0.00054 0.31799 47 A21 -0.00919 0.02427 -0.00027 0.31900 48 A22 0.00601 0.01010 0.00029 0.33650 49 A23 0.00155 -0.00360 0.00107 0.34157 50 A24 0.00292 -0.00835 -0.00028 0.35038 51 A25 -0.00888 0.01076 0.00126 0.35356 52 A26 -0.00269 -0.01096 -0.00039 0.36496 53 A27 0.00295 -0.00098 -0.00065 0.36773 54 A28 -0.00099 0.00550 -0.00149 0.37403 55 A29 0.00504 -0.01103 -0.00430 0.39016 56 A30 0.00585 0.00621 0.00019 0.39473 57 A31 -0.09276 0.09549 -0.00034 0.42516 58 A32 0.09881 -0.14198 -0.00114 0.47422 59 A33 0.01303 0.03833 0.00493 0.50804 60 A34 0.05085 -0.02918 -0.00010 0.59639 61 A35 -0.05691 0.05038 0.00275 0.63631 62 A36 -0.00905 0.00189 -0.00069 1.19735 63 A37 -0.00998 0.01204 0.00091 1.20556 64 A38 0.02975 -0.05811 0.000001000.00000 65 A39 0.09812 -0.11547 0.000001000.00000 66 A40 0.02340 0.00546 0.000001000.00000 67 A41 -0.05773 0.05717 0.000001000.00000 68 A42 -0.00552 0.01511 0.000001000.00000 69 A43 -0.01766 0.01904 0.000001000.00000 70 A44 -0.10811 0.10825 0.000001000.00000 71 A45 -0.00298 0.00061 0.000001000.00000 72 A46 0.00290 -0.01125 0.000001000.00000 73 A47 0.00006 0.01061 0.000001000.00000 74 A48 0.00112 -0.01001 0.000001000.00000 75 A49 -0.00275 0.00516 0.000001000.00000 76 A50 0.00171 0.00474 0.000001000.00000 77 A51 0.01147 -0.00628 0.000001000.00000 78 D1 -0.12143 0.13022 0.000001000.00000 79 D2 0.04236 -0.07775 0.000001000.00000 80 D3 -0.08998 0.06353 0.000001000.00000 81 D4 -0.15821 0.14421 0.000001000.00000 82 D5 0.00557 -0.06376 0.000001000.00000 83 D6 -0.12677 0.07752 0.000001000.00000 84 D7 0.00813 -0.00317 0.000001000.00000 85 D8 -0.02549 -0.01651 0.000001000.00000 86 D9 0.04106 -0.01275 0.000001000.00000 87 D10 0.00745 -0.02609 0.000001000.00000 88 D11 0.08480 -0.12670 0.000001000.00000 89 D12 0.09239 -0.12679 0.000001000.00000 90 D13 0.09536 -0.12459 0.000001000.00000 91 D14 -0.07354 0.07675 0.000001000.00000 92 D15 -0.06596 0.07666 0.000001000.00000 93 D16 -0.06298 0.07886 0.000001000.00000 94 D17 0.03884 -0.07728 0.000001000.00000 95 D18 0.04642 -0.07737 0.000001000.00000 96 D19 0.04939 -0.07517 0.000001000.00000 97 D20 -0.08494 0.08651 0.000001000.00000 98 D21 0.08198 -0.11929 0.000001000.00000 99 D22 -0.01044 -0.00908 0.000001000.00000 100 D23 -0.03161 -0.00032 0.000001000.00000 101 D24 -0.02325 -0.00813 0.000001000.00000 102 D25 -0.04128 0.01058 0.000001000.00000 103 D26 -0.06244 0.01934 0.000001000.00000 104 D27 -0.05409 0.01153 0.000001000.00000 105 D28 -0.01681 -0.02210 0.000001000.00000 106 D29 -0.03797 -0.01334 0.000001000.00000 107 D30 -0.02962 -0.02115 0.000001000.00000 108 D31 0.12669 -0.11767 0.000001000.00000 109 D32 0.16423 -0.10839 0.000001000.00000 110 D33 -0.04784 -0.00396 0.000001000.00000 111 D34 -0.01030 0.00532 0.000001000.00000 112 D35 0.02327 0.00400 0.000001000.00000 113 D36 0.06081 0.01329 0.000001000.00000 114 D37 -0.14352 0.11197 0.000001000.00000 115 D38 -0.13347 0.10524 0.000001000.00000 116 D39 -0.14064 0.10409 0.000001000.00000 117 D40 0.02249 0.00296 0.000001000.00000 118 D41 0.03255 -0.00377 0.000001000.00000 119 D42 0.02538 -0.00492 0.000001000.00000 120 D43 -0.02600 0.00949 0.000001000.00000 121 D44 -0.01595 0.00276 0.000001000.00000 122 D45 -0.02312 0.00161 0.000001000.00000 123 D46 -0.02168 -0.01481 0.000001000.00000 124 D47 -0.03850 -0.01083 0.000001000.00000 125 D48 -0.02506 -0.00024 0.000001000.00000 126 D49 -0.00154 -0.02157 0.000001000.00000 127 D50 -0.01835 -0.01759 0.000001000.00000 128 D51 -0.00491 -0.00699 0.000001000.00000 129 D52 -0.01434 -0.01339 0.000001000.00000 130 D53 -0.03115 -0.00941 0.000001000.00000 131 D54 -0.01771 0.00118 0.000001000.00000 132 D55 0.03345 0.00685 0.000001000.00000 133 D56 0.02251 0.00466 0.000001000.00000 134 D57 0.03190 0.00888 0.000001000.00000 135 D58 0.04857 0.01810 0.000001000.00000 136 D59 0.03764 0.01592 0.000001000.00000 137 D60 0.04702 0.02014 0.000001000.00000 138 D61 0.03874 0.01281 0.000001000.00000 139 D62 0.02780 0.01063 0.000001000.00000 140 D63 0.03719 0.01484 0.000001000.00000 141 D64 0.03189 -0.08550 0.000001000.00000 142 D65 0.02275 0.01241 0.000001000.00000 143 D66 -0.10649 0.18806 0.000001000.00000 144 D67 0.05853 0.00108 0.000001000.00000 145 D68 0.13747 -0.12086 0.000001000.00000 146 D69 0.00822 0.05478 0.000001000.00000 147 D70 0.17324 -0.13219 0.000001000.00000 148 D71 -0.03605 0.02457 0.000001000.00000 149 D72 -0.16529 0.20022 0.000001000.00000 150 D73 -0.00027 0.01324 0.000001000.00000 151 D74 -0.02893 -0.05178 0.000001000.00000 152 D75 -0.03125 -0.05569 0.000001000.00000 153 D76 -0.17249 0.13025 0.000001000.00000 154 D77 -0.17481 0.12633 0.000001000.00000 155 D78 0.00254 -0.01885 0.000001000.00000 156 D79 0.00022 -0.02276 0.000001000.00000 157 D80 0.11091 -0.14549 0.000001000.00000 158 D81 -0.07318 0.06514 0.000001000.00000 159 D82 0.04020 -0.05613 0.000001000.00000 160 D83 0.03184 -0.04555 0.000001000.00000 161 D84 0.00024 0.00031 0.000001000.00000 162 D85 -0.00812 0.01088 0.000001000.00000 163 D86 0.16603 -0.18472 0.000001000.00000 164 D87 0.15767 -0.17414 0.000001000.00000 165 D88 0.00013 0.02249 0.000001000.00000 166 D89 -0.00173 0.01935 0.000001000.00000 167 D90 -0.00032 -0.01433 0.000001000.00000 168 D91 0.00623 -0.02264 0.000001000.00000 RFO step: Lambda0=2.048683697D-03 Lambda=-3.16894150D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04229169 RMS(Int)= 0.00129724 Iteration 2 RMS(Cart)= 0.00127055 RMS(Int)= 0.00073797 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00073797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61600 0.00149 0.00000 0.02193 0.02164 2.63764 R2 2.66071 -0.00135 0.00000 -0.01802 -0.01804 2.64268 R3 2.07696 0.00012 0.00000 0.00059 0.00059 2.07755 R4 2.81285 -0.00097 0.00000 0.00297 0.00306 2.81591 R5 2.07885 0.00095 0.00000 0.00604 0.00621 2.08507 R6 4.25230 0.00159 0.00000 -0.15567 -0.15666 4.09564 R7 2.61555 0.00449 0.00000 0.02024 0.02052 2.63607 R8 2.82039 -0.00111 0.00000 -0.00146 -0.00195 2.81844 R9 2.08167 0.00107 0.00000 0.00246 0.00246 2.08413 R10 4.06400 0.01027 0.00000 0.04024 0.04103 4.10503 R11 2.07737 0.00022 0.00000 0.00021 0.00021 2.07758 R12 2.12154 0.00022 0.00000 -0.00186 -0.00186 2.11969 R13 2.12913 0.00003 0.00000 0.00179 0.00179 2.13093 R14 2.88001 -0.00066 0.00000 -0.00308 -0.00354 2.87647 R15 2.12377 -0.00014 0.00000 -0.00099 -0.00099 2.12278 R16 2.12806 -0.00010 0.00000 0.00101 0.00101 2.12907 R17 4.83050 -0.00139 0.00000 0.01663 0.01703 4.84753 R18 2.06267 0.00159 0.00000 0.00181 0.00181 2.06448 R19 2.64095 0.00231 0.00000 0.02831 0.02838 2.66933 R20 2.81432 0.00069 0.00000 -0.00508 -0.00522 2.80910 R21 2.06363 0.00000 0.00000 0.00093 0.00077 2.06440 R22 2.81992 -0.00143 0.00000 -0.00557 -0.00570 2.81422 R23 2.30557 0.00076 0.00000 0.00179 0.00179 2.30737 R24 2.65908 0.00128 0.00000 0.00527 0.00564 2.66471 R25 2.66522 0.00088 0.00000 -0.00220 -0.00182 2.66340 R26 2.30589 -0.00011 0.00000 0.00143 0.00143 2.30732 A1 2.06024 0.00063 0.00000 -0.00133 -0.00190 2.05833 A2 2.11517 -0.00017 0.00000 -0.00537 -0.00512 2.11005 A3 2.09455 -0.00034 0.00000 0.00840 0.00863 2.10317 A4 2.08275 -0.00012 0.00000 -0.01582 -0.01592 2.06683 A5 2.10307 -0.00007 0.00000 -0.00933 -0.00993 2.09314 A6 1.61629 0.00109 0.00000 0.01025 0.00980 1.62609 A7 2.02285 0.00064 0.00000 -0.00313 -0.00506 2.01779 A8 1.74802 -0.00151 0.00000 0.01869 0.01864 1.76666 A9 1.71201 -0.00073 0.00000 0.04029 0.04081 1.75282 A10 2.09116 0.00014 0.00000 -0.00808 -0.00824 2.08291 A11 2.11119 0.00052 0.00000 0.00330 0.00315 2.11434 A12 1.60274 0.00015 0.00000 0.01532 0.01526 1.61800 A13 2.02675 -0.00064 0.00000 -0.00411 -0.00423 2.02252 A14 1.76889 -0.00148 0.00000 0.01337 0.01342 1.78231 A15 1.65109 0.00131 0.00000 -0.00298 -0.00276 1.64833 A16 2.06075 -0.00043 0.00000 -0.00420 -0.00420 2.05655 A17 2.09468 0.00005 0.00000 0.00715 0.00707 2.10175 A18 2.11280 0.00043 0.00000 -0.00478 -0.00478 2.10802 A19 1.93846 -0.00126 0.00000 0.00537 0.00542 1.94388 A20 1.86530 -0.00032 0.00000 -0.00539 -0.00555 1.85975 A21 1.97427 0.00154 0.00000 0.00077 0.00083 1.97510 A22 1.85214 0.00076 0.00000 -0.00102 -0.00098 1.85116 A23 1.92479 0.00040 0.00000 0.00748 0.00698 1.93178 A24 1.90354 -0.00119 0.00000 -0.00812 -0.00771 1.89583 A25 1.98475 -0.00021 0.00000 -0.00420 -0.00460 1.98015 A26 1.92549 -0.00017 0.00000 0.00634 0.00637 1.93186 A27 1.86985 0.00030 0.00000 -0.00062 -0.00041 1.86944 A28 1.92114 0.00053 0.00000 0.00381 0.00381 1.92495 A29 1.90172 -0.00038 0.00000 -0.00034 -0.00010 1.90162 A30 1.85557 -0.00009 0.00000 -0.00537 -0.00543 1.85014 A31 1.29436 0.00029 0.00000 -0.03983 -0.03979 1.25457 A32 1.54544 0.00176 0.00000 0.08678 0.08566 1.63111 A33 1.90460 -0.00227 0.00000 -0.07160 -0.07128 1.83332 A34 1.67761 0.00101 0.00000 0.04422 0.04391 1.72152 A35 2.21061 -0.00008 0.00000 -0.02148 -0.02006 2.19055 A36 2.09719 0.00080 0.00000 0.00761 0.00405 2.10124 A37 1.88145 -0.00091 0.00000 -0.01374 -0.01372 1.86773 A38 1.84010 0.00124 0.00000 0.06972 0.07063 1.91073 A39 1.56129 -0.00104 0.00000 0.03963 0.04047 1.60176 A40 1.78139 -0.00133 0.00000 -0.04665 -0.04705 1.73433 A41 2.21420 -0.00064 0.00000 -0.03451 -0.03751 2.17669 A42 1.85790 0.00122 0.00000 0.00669 0.00680 1.86470 A43 2.09476 -0.00006 0.00000 -0.00851 -0.00859 2.08617 A44 1.43493 0.00098 0.00000 -0.04209 -0.04229 1.39265 A45 2.35432 -0.00010 0.00000 -0.00192 -0.00172 2.35261 A46 1.89740 -0.00042 0.00000 0.00759 0.00718 1.90458 A47 2.03143 0.00053 0.00000 -0.00566 -0.00545 2.02597 A48 1.90766 -0.00067 0.00000 -0.00269 -0.00311 1.90454 A49 2.35280 0.00012 0.00000 0.00079 0.00096 2.35376 A50 2.02266 0.00056 0.00000 0.00205 0.00222 2.02488 A51 1.88010 0.00078 0.00000 0.00257 0.00269 1.88279 D1 -0.61891 0.00212 0.00000 -0.02876 -0.02875 -0.64766 D2 2.94422 0.00078 0.00000 0.04808 0.04748 2.99170 D3 1.18193 0.00098 0.00000 -0.00387 -0.00448 1.17745 D4 2.69680 0.00140 0.00000 -0.04075 -0.04038 2.65642 D5 -0.02326 0.00006 0.00000 0.03609 0.03585 0.01259 D6 -1.78555 0.00027 0.00000 -0.01586 -0.01611 -1.80166 D7 -0.00888 -0.00031 0.00000 0.00057 0.00065 -0.00823 D8 -2.96749 -0.00062 0.00000 0.01216 0.01245 -2.95504 D9 2.96073 0.00041 0.00000 0.01100 0.01082 2.97155 D10 0.00212 0.00011 0.00000 0.02259 0.02262 0.02474 D11 2.80530 -0.00088 0.00000 0.04518 0.04486 2.85015 D12 -1.46509 -0.00081 0.00000 0.04367 0.04331 -1.42177 D13 0.63002 -0.00159 0.00000 0.03045 0.03059 0.66061 D14 -0.73902 0.00024 0.00000 -0.02951 -0.02915 -0.76817 D15 1.27378 0.00031 0.00000 -0.03102 -0.03070 1.24309 D16 -2.91429 -0.00047 0.00000 -0.04425 -0.04342 -2.95771 D17 1.08025 -0.00123 0.00000 0.02621 0.02682 1.10707 D18 3.09305 -0.00116 0.00000 0.02470 0.02528 3.11833 D19 -1.09502 -0.00194 0.00000 0.01148 0.01255 -1.08247 D20 -1.36974 -0.00063 0.00000 -0.02792 -0.02773 -1.39747 D21 2.17959 -0.00175 0.00000 0.04928 0.04892 2.22851 D22 -0.96693 0.00042 0.00000 -0.00551 -0.00677 -0.97370 D23 1.27230 -0.00036 0.00000 -0.01401 -0.01243 1.25987 D24 -2.90535 -0.00082 0.00000 -0.01854 -0.01793 -2.92328 D25 1.13480 0.00031 0.00000 -0.01642 -0.01764 1.11717 D26 -2.90915 -0.00047 0.00000 -0.02492 -0.02330 -2.93245 D27 -0.80362 -0.00093 0.00000 -0.02945 -0.02880 -0.83241 D28 -3.08411 0.00039 0.00000 -0.00361 -0.00520 -3.08931 D29 -0.84488 -0.00039 0.00000 -0.01211 -0.01086 -0.85574 D30 1.26065 -0.00085 0.00000 -0.01664 -0.01636 1.24429 D31 0.59505 -0.00101 0.00000 0.02944 0.02969 0.62474 D32 -2.73152 -0.00075 0.00000 0.01904 0.01915 -2.71237 D33 -2.90733 -0.00109 0.00000 -0.00004 0.00008 -2.90725 D34 0.04930 -0.00082 0.00000 -0.01044 -0.01047 0.03883 D35 -1.22353 0.00059 0.00000 0.00611 0.00651 -1.21702 D36 1.73309 0.00086 0.00000 -0.00429 -0.00404 1.72906 D37 -0.53136 0.00100 0.00000 -0.02568 -0.02589 -0.55725 D38 -2.69954 0.00059 0.00000 -0.03255 -0.03249 -2.73202 D39 1.57093 0.00061 0.00000 -0.02912 -0.02911 1.54181 D40 2.95411 0.00085 0.00000 0.00087 0.00066 2.95477 D41 0.78594 0.00043 0.00000 -0.00600 -0.00594 0.78000 D42 -1.22678 0.00045 0.00000 -0.00257 -0.00256 -1.22935 D43 1.19260 0.00033 0.00000 -0.00166 -0.00207 1.19053 D44 -0.97557 -0.00009 0.00000 -0.00854 -0.00866 -0.98424 D45 -2.98829 -0.00007 0.00000 -0.00510 -0.00529 -2.99359 D46 -1.12581 -0.00032 0.00000 -0.01134 -0.00944 -1.13525 D47 1.11798 -0.00021 0.00000 -0.01541 -0.01528 1.10271 D48 3.05981 -0.00134 0.00000 -0.02995 -0.03166 3.02815 D49 3.04699 -0.00027 0.00000 -0.00898 -0.00724 3.03975 D50 -0.99240 -0.00016 0.00000 -0.01305 -0.01308 -1.00548 D51 0.94943 -0.00130 0.00000 -0.02759 -0.02946 0.91996 D52 0.99063 0.00034 0.00000 -0.00654 -0.00475 0.98588 D53 -3.04876 0.00045 0.00000 -0.01061 -0.01058 -3.05934 D54 -1.10693 -0.00069 0.00000 -0.02515 -0.02697 -1.13390 D55 -0.06360 0.00025 0.00000 -0.00487 -0.00475 -0.06835 D56 2.10692 0.00029 0.00000 0.00336 0.00322 2.11014 D57 -2.14786 0.00027 0.00000 -0.00115 -0.00123 -2.14908 D58 -2.24628 0.00045 0.00000 -0.01839 -0.01811 -2.26438 D59 -0.07576 0.00049 0.00000 -0.01015 -0.01013 -0.08589 D60 1.95265 0.00047 0.00000 -0.01467 -0.01458 1.93807 D61 2.00951 0.00001 0.00000 -0.01666 -0.01636 1.99315 D62 -2.10315 0.00004 0.00000 -0.00843 -0.00839 -2.11154 D63 -0.07475 0.00002 0.00000 -0.01294 -0.01284 -0.08758 D64 -0.75297 -0.00083 0.00000 0.01649 0.01818 -0.73479 D65 -0.08469 -0.00033 0.00000 0.01253 0.01286 -0.07183 D66 -1.85138 0.00030 0.00000 -0.08212 -0.08023 -1.93161 D67 1.79878 -0.00084 0.00000 -0.00889 -0.00823 1.79055 D68 1.71269 0.00010 0.00000 0.05826 0.05803 1.77071 D69 -0.05401 0.00073 0.00000 -0.03640 -0.03506 -0.08907 D70 -2.68703 -0.00041 0.00000 0.03683 0.03694 -2.65009 D71 -1.88740 -0.00015 0.00000 -0.00227 -0.00256 -1.88996 D72 2.62909 0.00049 0.00000 -0.09692 -0.09564 2.53345 D73 -0.00393 -0.00066 0.00000 -0.02370 -0.02365 -0.02758 D74 1.18044 0.00189 0.00000 0.09532 0.09529 1.27573 D75 -1.97081 0.00294 0.00000 0.09651 0.09665 -1.87416 D76 -0.42318 -0.00086 0.00000 -0.03247 -0.03233 -0.45551 D77 2.70875 0.00020 0.00000 -0.03128 -0.03097 2.67778 D78 3.14158 -0.00040 0.00000 0.03195 0.03170 -3.10990 D79 -0.00967 0.00066 0.00000 0.03314 0.03307 0.02340 D80 2.22972 0.00096 0.00000 0.11505 0.11310 2.34282 D81 -1.48155 0.00252 0.00000 0.03534 0.03507 -1.44647 D82 1.94130 0.00170 0.00000 0.06724 0.06757 2.00887 D83 -1.18662 0.00076 0.00000 0.05305 0.05298 -1.13365 D84 0.01635 0.00045 0.00000 0.00696 0.00691 0.02326 D85 -3.11158 -0.00048 0.00000 -0.00723 -0.00768 -3.11926 D86 -2.65855 -0.00036 0.00000 0.08370 0.08493 -2.57362 D87 0.49671 -0.00129 0.00000 0.06951 0.07034 0.56704 D88 0.01982 -0.00035 0.00000 -0.02821 -0.02855 -0.00873 D89 -3.12942 0.00048 0.00000 -0.02727 -0.02746 3.12631 D90 -0.02241 -0.00005 0.00000 0.01378 0.01383 -0.00858 D91 3.10840 0.00069 0.00000 0.02496 0.02534 3.13375 Item Value Threshold Converged? Maximum Force 0.010270 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.233419 0.001800 NO RMS Displacement 0.042280 0.001200 NO Predicted change in Energy=-6.128015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.741534 -0.087524 -0.026113 2 6 0 -3.610980 0.805444 1.038670 3 6 0 -2.448057 -1.623902 1.273691 4 6 0 -3.144483 -1.346064 0.097394 5 6 0 -3.652726 0.264997 2.426699 6 1 0 -3.244826 1.003845 3.165556 7 1 0 -4.741796 0.132091 2.687143 8 6 0 -2.951784 -1.078832 2.567366 9 1 0 -2.119810 -1.007484 3.318762 10 1 0 -3.681375 -1.830497 2.982154 11 1 0 -1.778295 -2.497017 1.347329 12 1 0 -3.943200 1.851332 0.923893 13 6 0 -0.855383 -0.231160 0.781266 14 1 0 -0.530686 -0.807226 -0.088342 15 6 0 -1.476816 1.036680 0.740082 16 1 0 -1.633106 1.623725 -0.167863 17 1 0 -3.068441 -2.013942 -0.772582 18 1 0 -4.162035 0.238648 -0.988122 19 6 0 -0.095011 -0.301616 2.056643 20 6 0 -1.127834 1.729681 2.011200 21 8 0 0.629999 -1.132312 2.581201 22 8 0 -0.288070 0.895534 2.776336 23 8 0 -1.400827 2.812551 2.504821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395779 0.000000 3 C 2.392287 2.703580 0.000000 4 C 1.398444 2.394286 1.394948 0.000000 5 C 2.479606 1.490117 2.519642 2.877410 0.000000 6 H 3.409481 2.167274 3.334524 3.865975 1.121690 7 H 2.900088 2.109410 3.215991 3.382772 1.127638 8 C 2.886612 2.514347 1.491454 2.491848 1.522164 9 H 3.829426 3.272478 2.161025 3.397323 2.182847 10 H 3.477247 3.275709 2.117215 2.974016 2.168051 11 H 3.397986 3.789492 1.102875 2.180252 3.508170 12 H 2.168489 1.103370 3.799350 3.397703 2.204372 13 C 3.000394 2.955354 2.172286 2.636413 3.283100 14 H 3.291108 3.655006 2.489660 2.675216 4.149967 15 C 2.641938 2.167321 2.882143 2.978528 2.859153 16 H 2.719180 2.457091 3.645451 3.342794 3.557634 17 H 2.172868 3.394690 2.173532 1.099410 3.971190 18 H 1.099395 2.175501 3.394498 2.173722 3.452693 19 C 4.204859 3.824119 2.810388 3.772109 3.621509 20 C 3.779458 2.822417 3.678780 4.146050 2.948392 21 O 5.196150 4.911232 3.380188 4.523461 4.507558 22 O 4.554838 3.750911 3.642945 4.512271 3.441037 23 O 4.504995 3.326087 4.721704 5.111763 3.401056 6 7 8 9 10 6 H 0.000000 7 H 1.797151 0.000000 8 C 2.186606 2.164445 0.000000 9 H 2.309670 2.927864 1.123329 0.000000 10 H 2.873622 2.250172 1.126656 1.796981 0.000000 11 H 4.208646 4.182062 2.208351 2.494371 2.595884 12 H 2.496200 2.588937 3.502822 4.151262 4.226210 13 C 3.594372 4.343791 2.881596 2.939445 3.922756 14 H 4.608079 5.130212 3.603924 3.764807 4.516843 15 C 3.001643 3.907610 3.160678 3.352855 4.255311 16 H 3.754142 4.476604 4.064997 4.395077 5.103888 17 H 4.964583 4.401735 3.470344 4.318790 3.808856 18 H 4.322018 3.722236 3.980195 4.926741 4.502831 19 C 3.585421 4.709377 3.004339 2.488172 4.007000 20 C 2.518140 4.008729 3.394680 3.191521 4.487559 21 O 4.463060 5.519612 3.582209 2.849741 4.385906 22 O 2.984230 4.519566 3.322223 2.696475 4.357537 23 O 2.666143 4.287211 4.189539 3.971411 5.194867 11 12 13 14 15 11 H 0.000000 12 H 4.875884 0.000000 13 C 2.511236 3.727160 0.000000 14 H 2.544224 4.442724 1.092474 0.000000 15 C 3.598146 2.603938 1.412548 2.231913 0.000000 16 H 4.392881 2.565204 2.224027 2.670427 1.092435 17 H 2.528212 4.310867 3.238886 2.892152 3.758685 18 H 4.315137 2.510864 3.779603 3.884605 3.291496 19 C 2.855934 4.552676 1.486512 2.246423 2.331041 20 C 4.327678 3.020483 2.330635 3.346724 1.489221 21 O 3.030634 5.706395 2.501640 2.929050 3.540186 22 O 3.971428 4.207739 2.360421 3.341353 2.362069 23 O 5.447365 3.144350 3.540102 4.537006 2.504755 16 17 18 19 20 16 H 0.000000 17 H 3.957082 0.000000 18 H 2.997790 2.513279 0.000000 19 C 3.319805 4.447230 5.109125 0.000000 20 C 2.239384 5.052732 4.519456 2.279244 0.000000 21 O 4.502748 5.069870 6.130513 1.221007 3.406741 22 O 3.317785 5.365663 5.441530 1.410106 1.409411 23 O 2.934366 6.067729 5.142947 3.406472 1.220981 21 22 23 21 O 0.000000 22 O 2.234522 0.000000 23 O 4.437570 2.233137 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 2.353076 -0.444267 -0.738877 2 6 0 1.493164 -1.263512 -0.005673 3 6 0 1.215102 1.413626 0.249194 4 6 0 2.212826 0.940496 -0.603199 5 6 0 1.112657 -0.839990 1.371386 6 1 0 0.209618 -1.396861 1.735535 7 1 0 1.961554 -1.145818 2.047707 8 6 0 0.905762 0.662550 1.500045 9 1 0 -0.139391 0.883544 1.847440 10 1 0 1.590159 1.058819 2.302494 11 1 0 0.907896 2.472758 0.235151 12 1 0 1.476939 -2.350949 -0.191802 13 6 0 -0.373811 0.759917 -1.080034 14 1 0 -0.085024 1.452918 -1.873667 15 6 0 -0.251331 -0.646277 -1.133962 16 1 0 0.075062 -1.209141 -2.011495 17 1 0 2.741301 1.622932 -1.284152 18 1 0 3.010975 -0.865380 -1.512505 19 6 0 -1.536129 1.061987 -0.203970 20 6 0 -1.317395 -1.206102 -0.257672 21 8 0 -2.096743 2.083943 0.159588 22 8 0 -2.076373 -0.147235 0.280093 23 8 0 -1.655960 -2.330882 0.075551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181783 0.8773990 0.6756185 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1164277600 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.489930223449E-01 A.U. after 16 cycles Convg = 0.2805D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002358926 -0.005526616 -0.002493739 2 6 -0.000196988 0.001153092 0.000876651 3 6 0.005419483 0.000422311 0.001367611 4 6 -0.000130848 0.004657609 -0.003129562 5 6 -0.000426195 -0.001443302 0.000153760 6 1 0.002130715 0.000637311 -0.001027769 7 1 0.000023433 0.000491020 0.000497390 8 6 0.000952172 -0.000393753 -0.000127804 9 1 0.001118512 0.000689138 -0.000985525 10 1 0.000130765 -0.000061265 -0.000065863 11 1 -0.002072479 -0.001168064 -0.000195175 12 1 0.003401029 0.000283701 -0.000074318 13 6 -0.004760238 -0.001038373 0.002597604 14 1 -0.001445515 -0.001202044 0.000609792 15 6 -0.001609589 0.003787276 0.000863203 16 1 -0.003436527 -0.000090685 -0.000387321 17 1 -0.000801234 -0.000356968 0.000273451 18 1 0.000440698 -0.000027250 -0.000057822 19 6 0.000062741 -0.000807149 0.001389241 20 6 0.000039015 0.000936537 0.000532605 21 8 -0.000810956 0.000454106 -0.000230652 22 8 -0.000730464 -0.000912091 -0.000071035 23 8 0.000343544 -0.000484539 -0.000314723 ------------------------------------------------------------------- Cartesian Forces: Max 0.005526616 RMS 0.001739930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005384845 RMS 0.000997056 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 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04575 -0.00027 0.00050 0.00611 0.00685 Eigenvalues --- 0.00854 0.00988 0.01209 0.01376 0.01560 Eigenvalues --- 0.01778 0.01937 0.02081 0.02262 0.02555 Eigenvalues --- 0.02921 0.02991 0.03136 0.03315 0.03485 Eigenvalues --- 0.03582 0.03692 0.03775 0.03823 0.04221 Eigenvalues --- 0.05701 0.06918 0.07294 0.07664 0.07723 Eigenvalues --- 0.08046 0.10414 0.11103 0.11205 0.11568 Eigenvalues --- 0.12394 0.14250 0.15393 0.16677 0.22123 Eigenvalues --- 0.27619 0.28139 0.29323 0.30386 0.31513 Eigenvalues --- 0.31789 0.31894 0.33620 0.34127 0.35056 Eigenvalues --- 0.35359 0.36492 0.36766 0.37384 0.39006 Eigenvalues --- 0.39487 0.42524 0.47417 0.50843 0.59631 Eigenvalues --- 0.63709 1.19736 1.205601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D72 D87 D86 1 0.56194 0.48130 0.18068 -0.17002 -0.16566 D66 A39 A44 D12 D4 1 0.16551 -0.13118 0.12869 -0.11779 0.11509 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05607 -0.08570 -0.00374 -0.04575 2 R2 -0.02587 0.07537 -0.00039 -0.00027 3 R3 -0.00300 0.00086 0.00061 0.00050 4 R4 0.02009 -0.00626 0.00086 0.00611 5 R5 0.01255 -0.01292 -0.00015 0.00685 6 R6 -0.35437 0.48130 -0.00051 0.00854 7 R7 0.06057 -0.06920 -0.00005 0.00988 8 R8 0.02085 -0.00181 0.00001 0.01209 9 R9 0.00745 -0.00234 -0.00058 0.01376 10 R10 -0.53840 0.56194 -0.00025 0.01560 11 R11 -0.00300 -0.00002 0.00011 0.01778 12 R12 -0.00064 0.00037 -0.00061 0.01937 13 R13 -0.00386 -0.00141 -0.00089 0.02081 14 R14 -0.00144 0.00579 0.00024 0.02262 15 R15 -0.00152 -0.00035 0.00079 0.02555 16 R16 -0.00324 -0.00046 -0.00116 0.02921 17 R17 0.04704 0.01610 -0.00157 0.02991 18 R18 0.01364 0.00035 -0.00111 0.03136 19 R19 0.06069 -0.10327 -0.00117 0.03315 20 R20 0.00783 0.01795 -0.00081 0.03485 21 R21 0.01149 -0.01380 -0.00039 0.03582 22 R22 0.00731 0.00438 0.00017 0.03692 23 R23 -0.00014 -0.00362 -0.00164 0.03775 24 R24 0.00121 -0.00201 -0.00033 0.03823 25 R25 0.00174 -0.00007 0.00076 0.04221 26 R26 -0.00011 -0.00310 -0.00695 0.05701 27 A1 -0.01716 0.01508 -0.00125 0.06918 28 A2 -0.00541 0.01466 0.00186 0.07294 29 A3 0.02778 -0.03175 -0.00045 0.07664 30 A4 -0.04328 0.03206 0.00041 0.07723 31 A5 -0.01753 0.01859 -0.00419 0.08046 32 A6 0.04605 -0.03171 -0.00499 0.10414 33 A7 -0.00964 0.02286 0.00067 0.11103 34 A8 0.01264 -0.02597 0.00016 0.11205 35 A9 0.08600 -0.09447 0.00140 0.11568 36 A10 -0.05165 0.01463 -0.00013 0.12394 37 A11 -0.00713 0.01159 -0.00031 0.14250 38 A12 0.08378 -0.04883 0.00101 0.15393 39 A13 -0.00257 0.00548 0.00102 0.16677 40 A14 0.05169 -0.03509 -0.00173 0.22123 41 A15 0.02681 0.00077 -0.00173 0.27619 42 A16 -0.01224 0.01719 0.00092 0.28139 43 A17 0.02613 -0.02906 -0.00022 0.29323 44 A18 -0.00657 0.01388 -0.00005 0.30386 45 A19 -0.00864 -0.00549 0.00111 0.31513 46 A20 0.00891 -0.00447 0.00014 0.31789 47 A21 -0.01022 0.01640 -0.00014 0.31894 48 A22 0.00675 0.00221 -0.00089 0.33620 49 A23 -0.00035 -0.00936 0.00027 0.34127 50 A24 0.00552 0.00020 -0.00234 0.35056 51 A25 -0.00977 0.01390 0.00120 0.35359 52 A26 -0.00453 -0.00146 0.00017 0.36492 53 A27 0.00428 -0.00783 0.00000 0.36766 54 A28 -0.00122 -0.00468 -0.00067 0.37384 55 A29 0.00551 -0.00351 -0.00111 0.39006 56 A30 0.00732 0.00271 0.00126 0.39487 57 A31 -0.08553 0.08359 0.00017 0.42524 58 A32 0.08674 -0.08729 0.00186 0.47417 59 A33 0.02602 -0.01058 0.00371 0.50843 60 A34 0.05102 -0.01328 -0.00039 0.59631 61 A35 -0.05727 0.04909 0.00031 0.63709 62 A36 -0.02219 0.00182 0.00021 1.19736 63 A37 -0.00776 0.01000 -0.00104 1.20560 64 A38 0.01670 -0.02190 0.000001000.00000 65 A39 0.09845 -0.13118 0.000001000.00000 66 A40 0.03785 0.00498 0.000001000.00000 67 A41 -0.06217 0.06507 0.000001000.00000 68 A42 -0.00881 0.01998 0.000001000.00000 69 A43 -0.02063 0.00621 0.000001000.00000 70 A44 -0.10682 0.12869 0.000001000.00000 71 A45 -0.00326 0.00050 0.000001000.00000 72 A46 0.00229 -0.00893 0.000001000.00000 73 A47 0.00095 0.00845 0.000001000.00000 74 A48 0.00302 -0.01008 0.000001000.00000 75 A49 -0.00390 0.00320 0.000001000.00000 76 A50 0.00087 0.00688 0.000001000.00000 77 A51 0.01141 -0.01006 0.000001000.00000 78 D1 -0.12070 0.09816 0.000001000.00000 79 D2 0.03689 -0.06983 0.000001000.00000 80 D3 -0.08827 0.05634 0.000001000.00000 81 D4 -0.15948 0.11509 0.000001000.00000 82 D5 -0.00189 -0.05290 0.000001000.00000 83 D6 -0.12705 0.07327 0.000001000.00000 84 D7 0.00764 0.00057 0.000001000.00000 85 D8 -0.03324 -0.01261 0.000001000.00000 86 D9 0.04305 -0.01181 0.000001000.00000 87 D10 0.00217 -0.02499 0.000001000.00000 88 D11 0.07921 -0.11504 0.000001000.00000 89 D12 0.08792 -0.11779 0.000001000.00000 90 D13 0.09465 -0.11095 0.000001000.00000 91 D14 -0.07340 0.04449 0.000001000.00000 92 D15 -0.06469 0.04174 0.000001000.00000 93 D16 -0.05796 0.04858 0.000001000.00000 94 D17 0.03052 -0.07209 0.000001000.00000 95 D18 0.03923 -0.07484 0.000001000.00000 96 D19 0.04596 -0.06801 0.000001000.00000 97 D20 -0.08427 0.07880 0.000001000.00000 98 D21 0.07823 -0.08723 0.000001000.00000 99 D22 -0.00967 -0.00900 0.000001000.00000 100 D23 -0.02665 -0.00593 0.000001000.00000 101 D24 -0.02212 -0.02638 0.000001000.00000 102 D25 -0.04023 0.01131 0.000001000.00000 103 D26 -0.05721 0.01438 0.000001000.00000 104 D27 -0.05268 -0.00606 0.000001000.00000 105 D28 -0.01820 -0.00365 0.000001000.00000 106 D29 -0.03518 -0.00057 0.000001000.00000 107 D30 -0.03065 -0.02102 0.000001000.00000 108 D31 0.12709 -0.08798 0.000001000.00000 109 D32 0.17194 -0.07976 0.000001000.00000 110 D33 -0.05462 0.00674 0.000001000.00000 111 D34 -0.00977 0.01495 0.000001000.00000 112 D35 0.02747 -0.02096 0.000001000.00000 113 D36 0.07232 -0.01274 0.000001000.00000 114 D37 -0.14374 0.06784 0.000001000.00000 115 D38 -0.13114 0.06466 0.000001000.00000 116 D39 -0.13990 0.06659 0.000001000.00000 117 D40 0.02894 -0.02324 0.000001000.00000 118 D41 0.04153 -0.02642 0.000001000.00000 119 D42 0.03278 -0.02448 0.000001000.00000 120 D43 -0.02894 -0.00703 0.000001000.00000 121 D44 -0.01635 -0.01021 0.000001000.00000 122 D45 -0.02510 -0.00827 0.000001000.00000 123 D46 -0.01649 -0.01954 0.000001000.00000 124 D47 -0.03675 -0.00383 0.000001000.00000 125 D48 -0.02075 -0.00047 0.000001000.00000 126 D49 0.00442 -0.01474 0.000001000.00000 127 D50 -0.01584 0.00097 0.000001000.00000 128 D51 0.00016 0.00433 0.000001000.00000 129 D52 -0.01085 -0.01364 0.000001000.00000 130 D53 -0.03111 0.00206 0.000001000.00000 131 D54 -0.01511 0.00543 0.000001000.00000 132 D55 0.03429 0.03100 0.000001000.00000 133 D56 0.01999 0.03585 0.000001000.00000 134 D57 0.03131 0.03445 0.000001000.00000 135 D58 0.05402 0.03311 0.000001000.00000 136 D59 0.03972 0.03796 0.000001000.00000 137 D60 0.05104 0.03657 0.000001000.00000 138 D61 0.04284 0.03557 0.000001000.00000 139 D62 0.02853 0.04042 0.000001000.00000 140 D63 0.03986 0.03903 0.000001000.00000 141 D64 0.03374 -0.07737 0.000001000.00000 142 D65 0.02216 0.00828 0.000001000.00000 143 D66 -0.08839 0.16551 0.000001000.00000 144 D67 0.06837 0.01390 0.000001000.00000 145 D68 0.13035 -0.09195 0.000001000.00000 146 D69 0.01979 0.06528 0.000001000.00000 147 D70 0.17655 -0.08632 0.000001000.00000 148 D71 -0.04140 0.02345 0.000001000.00000 149 D72 -0.15196 0.18068 0.000001000.00000 150 D73 0.00480 0.02908 0.000001000.00000 151 D74 -0.04918 -0.03802 0.000001000.00000 152 D75 -0.05172 -0.03502 0.000001000.00000 153 D76 -0.17807 0.07324 0.000001000.00000 154 D77 -0.18061 0.07624 0.000001000.00000 155 D78 -0.00406 -0.05177 0.000001000.00000 156 D79 -0.00659 -0.04877 0.000001000.00000 157 D80 0.08598 -0.11178 0.000001000.00000 158 D81 -0.08799 0.06499 0.000001000.00000 159 D82 0.02924 -0.01607 0.000001000.00000 160 D83 0.02237 -0.02043 0.000001000.00000 161 D84 -0.00148 -0.00046 0.000001000.00000 162 D85 -0.00835 -0.00482 0.000001000.00000 163 D86 0.16231 -0.16566 0.000001000.00000 164 D87 0.15544 -0.17002 0.000001000.00000 165 D88 0.00548 0.04860 0.000001000.00000 166 D89 0.00345 0.05094 0.000001000.00000 167 D90 -0.00283 -0.02961 0.000001000.00000 168 D91 0.00259 -0.02617 0.000001000.00000 RFO step: Lambda0=3.044172182D-04 Lambda=-2.19865001D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.06293554 RMS(Int)= 0.00298396 Iteration 2 RMS(Cart)= 0.00347776 RMS(Int)= 0.00070183 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00070182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63764 0.00395 0.00000 -0.00634 -0.00622 2.63142 R2 2.64268 -0.00270 0.00000 0.00335 0.00333 2.64601 R3 2.07755 -0.00013 0.00000 -0.00055 -0.00055 2.07701 R4 2.81591 -0.00030 0.00000 -0.00265 -0.00207 2.81384 R5 2.08507 0.00037 0.00000 -0.00295 -0.00260 2.08246 R6 4.09564 -0.00445 0.00000 0.00968 0.00990 4.10554 R7 2.63607 0.00250 0.00000 -0.00054 -0.00066 2.63541 R8 2.81844 -0.00167 0.00000 -0.00775 -0.00807 2.81037 R9 2.08413 -0.00035 0.00000 0.00028 0.00028 2.08441 R10 4.10503 -0.00538 0.00000 0.02933 0.02917 4.13419 R11 2.07758 -0.00005 0.00000 -0.00014 -0.00014 2.07745 R12 2.11969 0.00052 0.00000 0.00089 0.00089 2.12058 R13 2.13093 0.00003 0.00000 0.00017 0.00017 2.13110 R14 2.87647 0.00002 0.00000 -0.00296 -0.00270 2.87377 R15 2.12278 0.00021 0.00000 0.00224 0.00224 2.12502 R16 2.12907 -0.00007 0.00000 -0.00115 -0.00115 2.12792 R17 4.84753 -0.00277 0.00000 -0.21697 -0.21723 4.63031 R18 2.06448 -0.00028 0.00000 -0.00069 -0.00069 2.06378 R19 2.66933 0.00066 0.00000 -0.00976 -0.00974 2.65958 R20 2.80910 0.00025 0.00000 0.00288 0.00293 2.81203 R21 2.06440 0.00126 0.00000 0.00575 0.00553 2.06993 R22 2.81422 0.00024 0.00000 0.00162 0.00171 2.81593 R23 2.30737 -0.00089 0.00000 -0.00139 -0.00139 2.30598 R24 2.66471 -0.00028 0.00000 -0.00187 -0.00208 2.66263 R25 2.66340 0.00027 0.00000 0.00072 0.00052 2.66392 R26 2.30732 -0.00063 0.00000 -0.00146 -0.00146 2.30586 A1 2.05833 0.00001 0.00000 -0.00005 -0.00089 2.05745 A2 2.11005 0.00010 0.00000 0.00236 0.00281 2.11286 A3 2.10317 -0.00009 0.00000 -0.00168 -0.00130 2.10187 A4 2.06683 -0.00001 0.00000 0.00236 0.00132 2.06815 A5 2.09314 0.00060 0.00000 0.02180 0.02175 2.11489 A6 1.62609 0.00070 0.00000 0.02258 0.02339 1.64948 A7 2.01779 0.00001 0.00000 0.00714 0.00585 2.02364 A8 1.76666 -0.00162 0.00000 -0.01744 -0.01845 1.74821 A9 1.75282 -0.00033 0.00000 -0.07004 -0.06976 1.68307 A10 2.08291 0.00091 0.00000 0.02734 0.02544 2.10835 A11 2.11434 -0.00037 0.00000 -0.00336 -0.00410 2.11024 A12 1.61800 0.00016 0.00000 0.00499 0.00625 1.62425 A13 2.02252 -0.00035 0.00000 -0.01797 -0.01542 2.00711 A14 1.78231 -0.00231 0.00000 -0.08782 -0.08821 1.69409 A15 1.64833 0.00160 0.00000 0.06569 0.06522 1.71355 A16 2.05655 0.00006 0.00000 0.00494 0.00388 2.06043 A17 2.10175 -0.00005 0.00000 -0.00260 -0.00201 2.09974 A18 2.10802 0.00009 0.00000 -0.00198 -0.00151 2.10650 A19 1.94388 -0.00127 0.00000 -0.00762 -0.00674 1.93713 A20 1.85975 0.00052 0.00000 -0.00266 -0.00189 1.85786 A21 1.97510 0.00028 0.00000 0.00056 -0.00217 1.97292 A22 1.85116 0.00045 0.00000 0.01232 0.01191 1.86308 A23 1.93178 0.00045 0.00000 0.00135 0.00237 1.93414 A24 1.89583 -0.00040 0.00000 -0.00318 -0.00262 1.89321 A25 1.98015 0.00019 0.00000 0.00184 -0.00193 1.97822 A26 1.93186 -0.00093 0.00000 -0.01312 -0.01189 1.91997 A27 1.86944 0.00023 0.00000 0.01244 0.01353 1.88298 A28 1.92495 0.00054 0.00000 0.00201 0.00309 1.92804 A29 1.90162 -0.00045 0.00000 -0.00306 -0.00198 1.89964 A30 1.85014 0.00043 0.00000 0.00024 -0.00028 1.84986 A31 1.25457 0.00008 0.00000 0.05974 0.05996 1.31453 A32 1.63111 -0.00153 0.00000 -0.07070 -0.07030 1.56080 A33 1.83332 0.00206 0.00000 0.03221 0.03119 1.86450 A34 1.72152 -0.00100 0.00000 0.00407 0.00438 1.72590 A35 2.19055 -0.00021 0.00000 0.01247 0.01317 2.20371 A36 2.10124 0.00052 0.00000 0.00603 0.00512 2.10636 A37 1.86773 -0.00001 0.00000 0.00317 0.00252 1.87025 A38 1.91073 -0.00137 0.00000 -0.03216 -0.03243 1.87830 A39 1.60176 0.00061 0.00000 -0.04636 -0.04579 1.55597 A40 1.73433 -0.00001 0.00000 0.03080 0.03081 1.76515 A41 2.17669 -0.00007 0.00000 0.01910 0.01779 2.19448 A42 1.86470 0.00000 0.00000 -0.00090 -0.00105 1.86365 A43 2.08617 0.00052 0.00000 0.01374 0.01347 2.09965 A44 1.39265 -0.00109 0.00000 0.04185 0.04122 1.43387 A45 2.35261 0.00008 0.00000 -0.00054 -0.00052 2.35209 A46 1.90458 -0.00018 0.00000 -0.00313 -0.00322 1.90136 A47 2.02597 0.00010 0.00000 0.00361 0.00365 2.02962 A48 1.90454 -0.00033 0.00000 -0.00044 -0.00045 1.90409 A49 2.35376 0.00022 0.00000 0.00052 0.00050 2.35426 A50 2.02488 0.00011 0.00000 -0.00007 -0.00009 2.02479 A51 1.88279 0.00052 0.00000 0.00017 -0.00025 1.88254 D1 -0.64766 0.00133 0.00000 0.04104 0.04136 -0.60630 D2 2.99170 0.00002 0.00000 -0.02963 -0.02965 2.96205 D3 1.17745 -0.00014 0.00000 0.03433 0.03379 1.21123 D4 2.65642 0.00120 0.00000 0.03687 0.03714 2.69356 D5 0.01259 -0.00012 0.00000 -0.03380 -0.03386 -0.02127 D6 -1.80166 -0.00028 0.00000 0.03016 0.02957 -1.77209 D7 -0.00823 0.00018 0.00000 -0.05012 -0.05041 -0.05864 D8 -2.95504 -0.00042 0.00000 -0.05203 -0.05229 -3.00732 D9 2.97155 0.00034 0.00000 -0.04558 -0.04582 2.92573 D10 0.02474 -0.00027 0.00000 -0.04749 -0.04770 -0.02296 D11 2.85015 -0.00135 0.00000 0.06225 0.06198 2.91213 D12 -1.42177 -0.00117 0.00000 0.07148 0.07160 -1.35017 D13 0.66061 -0.00116 0.00000 0.06613 0.06588 0.72649 D14 -0.76817 0.00007 0.00000 0.13413 0.13389 -0.63428 D15 1.24309 0.00026 0.00000 0.14336 0.14351 1.38660 D16 -2.95771 0.00026 0.00000 0.13801 0.13780 -2.81991 D17 1.10707 -0.00122 0.00000 0.04521 0.04493 1.15201 D18 3.11833 -0.00104 0.00000 0.05444 0.05456 -3.11030 D19 -1.08247 -0.00103 0.00000 0.04909 0.04884 -1.03363 D20 -1.39747 -0.00015 0.00000 0.01760 0.01817 -1.37930 D21 2.22851 -0.00142 0.00000 -0.04970 -0.04973 2.17878 D22 -0.97370 0.00019 0.00000 0.03644 0.03545 -0.93826 D23 1.25987 -0.00004 0.00000 0.02551 0.02638 1.28625 D24 -2.92328 0.00062 0.00000 0.03393 0.03391 -2.88938 D25 1.11717 0.00007 0.00000 0.04166 0.03938 1.15655 D26 -2.93245 -0.00015 0.00000 0.03073 0.03031 -2.90214 D27 -0.83241 0.00051 0.00000 0.03915 0.03784 -0.79457 D28 -3.08931 -0.00054 0.00000 0.02067 0.01997 -3.06934 D29 -0.85574 -0.00077 0.00000 0.00974 0.01090 -0.84484 D30 1.24429 -0.00011 0.00000 0.01816 0.01843 1.26272 D31 0.62474 -0.00124 0.00000 -0.03807 -0.03888 0.58586 D32 -2.71237 -0.00064 0.00000 -0.03623 -0.03704 -2.74941 D33 -2.90725 -0.00076 0.00000 -0.02414 -0.02408 -2.93133 D34 0.03883 -0.00017 0.00000 -0.02229 -0.02225 0.01658 D35 -1.21702 0.00117 0.00000 0.05568 0.05590 -1.16112 D36 1.72906 0.00176 0.00000 0.05752 0.05773 1.78679 D37 -0.55725 0.00115 0.00000 0.14004 0.14032 -0.41693 D38 -2.73202 0.00102 0.00000 0.14631 0.14693 -2.58509 D39 1.54181 0.00086 0.00000 0.14582 0.14594 1.68775 D40 2.95477 0.00073 0.00000 0.12429 0.12454 3.07931 D41 0.78000 0.00060 0.00000 0.13056 0.13116 0.91116 D42 -1.22935 0.00044 0.00000 0.13008 0.13016 -1.09919 D43 1.19053 0.00023 0.00000 0.10117 0.10031 1.29084 D44 -0.98424 0.00010 0.00000 0.10744 0.10692 -0.87731 D45 -2.99359 -0.00006 0.00000 0.10696 0.10593 -2.88766 D46 -1.13525 -0.00005 0.00000 0.02485 0.02492 -1.11033 D47 1.10271 -0.00027 0.00000 0.02000 0.02011 1.12282 D48 3.02815 -0.00008 0.00000 0.03321 0.03291 3.06106 D49 3.03975 -0.00062 0.00000 0.01112 0.01157 3.05131 D50 -1.00548 -0.00084 0.00000 0.00627 0.00676 -0.99873 D51 0.91996 -0.00065 0.00000 0.01948 0.01956 0.93952 D52 0.98588 -0.00024 0.00000 0.02884 0.03009 1.01597 D53 -3.05934 -0.00047 0.00000 0.02399 0.02527 -3.03407 D54 -1.13390 -0.00028 0.00000 0.03719 0.03808 -1.09582 D55 -0.06835 -0.00026 0.00000 -0.14351 -0.14343 -0.21178 D56 2.11014 -0.00092 0.00000 -0.15791 -0.15816 1.95198 D57 -2.14908 -0.00036 0.00000 -0.15827 -0.15792 -2.30700 D58 -2.26438 0.00085 0.00000 -0.13484 -0.13464 -2.39903 D59 -0.08589 0.00019 0.00000 -0.14925 -0.14938 -0.23527 D60 1.93807 0.00075 0.00000 -0.14960 -0.14914 1.78893 D61 1.99315 0.00029 0.00000 -0.14860 -0.14883 1.84432 D62 -2.11154 -0.00037 0.00000 -0.16301 -0.16357 -2.27511 D63 -0.08758 0.00019 0.00000 -0.16336 -0.16332 -0.25091 D64 -0.73479 -0.00033 0.00000 -0.02341 -0.02330 -0.75809 D65 -0.07183 0.00021 0.00000 -0.03940 -0.03894 -0.11077 D66 -1.93161 0.00057 0.00000 0.03862 0.03914 -1.89247 D67 1.79055 -0.00037 0.00000 -0.01824 -0.01807 1.77249 D68 1.77071 -0.00022 0.00000 -0.10036 -0.10021 1.67051 D69 -0.08907 0.00014 0.00000 -0.02234 -0.02212 -0.11119 D70 -2.65009 -0.00080 0.00000 -0.07920 -0.07933 -2.72942 D71 -1.88996 0.00054 0.00000 -0.05737 -0.05701 -1.94697 D72 2.53345 0.00090 0.00000 0.02065 0.02108 2.55453 D73 -0.02758 -0.00005 0.00000 -0.03621 -0.03613 -0.06371 D74 1.27573 -0.00164 0.00000 0.02282 0.02344 1.29917 D75 -1.87416 -0.00167 0.00000 0.01323 0.01409 -1.86008 D76 -0.45551 0.00066 0.00000 0.10263 0.10277 -0.35274 D77 2.67778 0.00064 0.00000 0.09304 0.09341 2.77120 D78 -3.10990 0.00020 0.00000 0.05993 0.05954 -3.05036 D79 0.02340 0.00017 0.00000 0.05033 0.05018 0.07357 D80 2.34282 -0.00071 0.00000 -0.05630 -0.05718 2.28563 D81 -1.44647 0.00015 0.00000 0.00318 0.00308 -1.44340 D82 2.00887 -0.00159 0.00000 -0.01204 -0.01240 1.99647 D83 -1.13365 -0.00097 0.00000 -0.00001 -0.00038 -1.13403 D84 0.02326 -0.00010 0.00000 0.01090 0.01093 0.03419 D85 -3.11926 0.00052 0.00000 0.02293 0.02295 -3.09631 D86 -2.57362 -0.00076 0.00000 -0.04491 -0.04461 -2.61824 D87 0.56704 -0.00014 0.00000 -0.03288 -0.03259 0.53445 D88 -0.00873 -0.00024 0.00000 -0.04329 -0.04299 -0.05172 D89 3.12631 -0.00026 0.00000 -0.05088 -0.05041 3.07589 D90 -0.00858 0.00021 0.00000 0.02064 0.02054 0.01196 D91 3.13375 -0.00028 0.00000 0.01115 0.01106 -3.13838 Item Value Threshold Converged? Maximum Force 0.005385 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.279699 0.001800 NO RMS Displacement 0.063077 0.001200 NO Predicted change in Energy=-1.358786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.731937 -0.092504 -0.059463 2 6 0 -3.618756 0.799546 1.003766 3 6 0 -2.475081 -1.641036 1.268920 4 6 0 -3.172355 -1.366990 0.092647 5 6 0 -3.673584 0.261782 2.391203 6 1 0 -3.337006 1.032166 3.134485 7 1 0 -4.759912 0.052239 2.609731 8 6 0 -2.890116 -1.030626 2.559989 9 1 0 -1.990172 -0.862507 3.212958 10 1 0 -3.533365 -1.777338 3.104627 11 1 0 -1.852222 -2.546758 1.360428 12 1 0 -3.886088 1.862298 0.887668 13 6 0 -0.884122 -0.215623 0.796508 14 1 0 -0.619321 -0.817023 -0.075785 15 6 0 -1.473890 1.062114 0.778792 16 1 0 -1.658309 1.669248 -0.114065 17 1 0 -3.126123 -2.058052 -0.761073 18 1 0 -4.110030 0.236295 -1.037711 19 6 0 -0.100296 -0.319876 2.057096 20 6 0 -1.126487 1.714242 2.072825 21 8 0 0.653882 -1.152435 2.533673 22 8 0 -0.304920 0.846487 2.820650 23 8 0 -1.396866 2.781302 2.599312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392487 0.000000 3 C 2.396297 2.708273 0.000000 4 C 1.400208 2.392340 1.394601 0.000000 5 C 2.476830 1.489020 2.513293 2.861379 0.000000 6 H 3.409129 2.161819 3.371833 3.877607 1.122161 7 H 2.863962 2.107090 3.144106 3.297007 1.127728 8 C 2.906933 2.510434 1.487182 2.506107 1.520733 9 H 3.786210 3.208619 2.149541 3.374671 2.184762 10 H 3.590204 3.325845 2.123290 3.061166 2.164866 11 H 3.401879 3.800737 1.103023 2.177584 3.502535 12 H 2.177630 1.101992 3.796004 3.401437 2.206225 13 C 2.976221 2.924337 2.187722 2.656516 3.248394 14 H 3.195868 3.574261 2.435380 2.617024 4.071655 15 C 2.671065 2.172557 2.923975 3.042388 2.842368 16 H 2.721522 2.418528 3.679368 3.399089 3.509795 17 H 2.173164 3.394585 2.172241 1.099337 3.951985 18 H 1.099106 2.173990 3.393815 2.174274 3.456673 19 C 4.209552 3.839553 2.829538 3.793817 3.635703 20 C 3.820910 2.861986 3.704438 4.195315 2.949357 21 O 5.204154 4.940272 3.410094 4.543648 4.554917 22 O 4.573969 3.779521 3.647635 4.534718 3.445897 23 O 4.558552 3.377857 4.742317 5.161788 3.402167 6 7 8 9 10 6 H 0.000000 7 H 1.805627 0.000000 8 C 2.187435 2.161298 0.000000 9 H 2.325920 2.978608 1.124515 0.000000 10 H 2.816516 2.257586 1.126046 1.797247 0.000000 11 H 4.261521 4.095144 2.194271 2.507508 2.541747 12 H 2.457397 2.646768 3.486779 4.052904 4.276245 13 C 3.611060 4.287338 2.792508 2.735147 3.845108 14 H 4.594687 5.011198 3.485604 3.563303 4.419149 15 C 3.003563 3.894884 3.091588 3.145771 4.208733 16 H 3.711735 4.433252 3.994650 4.193923 5.074916 17 H 4.976876 4.299408 3.484358 4.302631 3.897214 18 H 4.317199 3.709455 4.004588 4.875382 4.641792 19 C 3.669479 4.707005 2.922526 2.280810 3.873949 20 C 2.545338 4.031414 3.298790 2.947115 4.364494 21 O 4.589188 5.546728 3.546188 2.745270 4.271947 22 O 3.053935 4.530152 3.205423 2.432003 4.169888 23 O 2.666464 4.331048 4.094160 3.742448 5.059761 11 12 13 14 15 11 H 0.000000 12 H 4.878513 0.000000 13 C 2.586389 3.652105 0.000000 14 H 2.564124 4.333449 1.092107 0.000000 15 C 3.674968 2.543787 1.407392 2.234222 0.000000 16 H 4.470619 2.450252 2.231871 2.694904 1.095361 17 H 2.522385 4.320305 3.293504 2.879901 3.851817 18 H 4.312094 2.530044 3.738324 3.770919 3.306191 19 C 2.917805 4.523457 1.488063 2.250715 2.330389 20 C 4.380675 3.006978 2.326393 3.358727 1.490128 21 O 3.098580 5.692915 2.502162 2.922810 3.537124 22 O 4.005060 4.194408 2.358114 3.354914 2.362661 23 O 5.489117 3.157613 3.534765 4.550677 2.505161 16 17 18 19 20 16 H 0.000000 17 H 4.057815 0.000000 18 H 2.986203 2.511698 0.000000 19 C 3.331360 4.485416 5.095598 0.000000 20 C 2.251077 5.124424 4.556456 2.278366 0.000000 21 O 4.507620 5.095482 6.113773 1.220273 3.405867 22 O 3.334839 5.405948 5.453269 1.409003 1.409685 23 O 2.944050 6.140184 5.202524 3.404761 1.220209 21 22 23 21 O 0.000000 22 O 2.235475 0.000000 23 O 4.436684 2.232676 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 2.376908 -0.419937 -0.738809 2 6 0 1.518011 -1.262898 -0.038285 3 6 0 1.237173 1.408060 0.310797 4 6 0 2.255542 0.959235 -0.529675 5 6 0 1.117734 -0.879985 1.343864 6 1 0 0.255083 -1.503229 1.699735 7 1 0 1.993608 -1.126932 2.009922 8 6 0 0.808073 0.602206 1.484757 9 1 0 -0.288630 0.758147 1.678300 10 1 0 1.342894 1.000812 2.391982 11 1 0 0.970605 2.477394 0.356894 12 1 0 1.448273 -2.335627 -0.280722 13 6 0 -0.340041 0.752769 -1.056359 14 1 0 0.024153 1.464602 -1.800236 15 6 0 -0.254650 -0.649851 -1.134574 16 1 0 0.101471 -1.221914 -1.998135 17 1 0 2.822715 1.666620 -1.151337 18 1 0 3.022897 -0.806821 -1.539466 19 6 0 -1.523305 1.074188 -0.213204 20 6 0 -1.334228 -1.195739 -0.264517 21 8 0 -2.095230 2.102991 0.108557 22 8 0 -2.072197 -0.125701 0.281038 23 8 0 -1.690119 -2.314959 0.066541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2295573 0.8759437 0.6716381 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5709578315 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.488161099587E-01 A.U. after 15 cycles Convg = 0.4945D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000837259 -0.000476347 0.000262701 2 6 -0.001736680 0.001695336 0.000248891 3 6 -0.001835033 -0.001863102 -0.002322560 4 6 0.004334063 0.001358660 0.002608987 5 6 -0.001204309 -0.000825733 0.000369350 6 1 0.001537065 -0.000251063 -0.000493798 7 1 0.000057317 0.001076974 0.001076687 8 6 -0.002302814 -0.000561234 0.002174138 9 1 -0.002146684 -0.000364415 0.001688406 10 1 -0.000135271 -0.000254954 -0.000167517 11 1 -0.000133859 0.000206899 -0.001545962 12 1 -0.000394452 -0.000339606 -0.000662615 13 6 0.002438357 0.001199064 -0.002105484 14 1 0.000636740 0.000321562 -0.000035533 15 6 0.001581715 -0.000261431 -0.001851609 16 1 -0.001480743 -0.001152884 0.001685349 17 1 -0.000243985 -0.000167805 0.000105179 18 1 0.000049411 -0.000105208 -0.000062537 19 6 0.000285650 -0.000870562 -0.001405727 20 6 -0.001566986 -0.000055802 0.000275981 21 8 -0.000376681 -0.000282251 0.000501332 22 8 0.001415689 0.001364127 -0.000089892 23 8 0.000384230 0.000609773 -0.000253768 ------------------------------------------------------------------- Cartesian Forces: Max 0.004334063 RMS 0.001263601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003862702 RMS 0.000862944 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 --- -0.04651 0.00019 0.00286 0.00650 0.00690 Eigenvalues --- 0.00862 0.00988 0.01218 0.01380 0.01571 Eigenvalues --- 0.01780 0.01938 0.02112 0.02275 0.02568 Eigenvalues --- 0.02945 0.02998 0.03164 0.03334 0.03483 Eigenvalues --- 0.03588 0.03693 0.03774 0.03822 0.04258 Eigenvalues --- 0.05767 0.06922 0.07335 0.07693 0.07755 Eigenvalues --- 0.08142 0.10570 0.11112 0.11218 0.11604 Eigenvalues --- 0.12505 0.14307 0.15503 0.16684 0.22173 Eigenvalues --- 0.27725 0.28184 0.29378 0.30394 0.31755 Eigenvalues --- 0.31824 0.31911 0.33685 0.34174 0.35098 Eigenvalues --- 0.35390 0.36510 0.36779 0.37434 0.39037 Eigenvalues --- 0.39524 0.42528 0.47581 0.50885 0.59732 Eigenvalues --- 0.63693 1.19737 1.205641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D72 D66 D87 1 0.56395 0.47597 0.18242 0.17039 -0.16965 D86 A39 A44 D80 D4 1 -0.16536 -0.13181 0.13114 -0.11997 0.11596 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05056 -0.08640 0.00320 -0.04651 2 R2 -0.02402 0.07566 0.00038 0.00019 3 R3 -0.00251 0.00082 0.00161 0.00286 4 R4 0.01615 -0.00473 -0.00072 0.00650 5 R5 0.01093 -0.01191 -0.00040 0.00690 6 R6 -0.32363 0.47597 -0.00119 0.00862 7 R7 0.05421 -0.06833 -0.00005 0.00988 8 R8 0.02038 -0.00291 0.00063 0.01218 9 R9 0.00646 -0.00232 -0.00026 0.01380 10 R10 -0.53992 0.56395 0.00058 0.01571 11 R11 -0.00258 0.00004 0.00042 0.01780 12 R12 -0.00074 0.00030 -0.00061 0.01938 13 R13 -0.00333 -0.00140 -0.00236 0.02112 14 R14 -0.00227 0.00562 0.00122 0.02275 15 R15 -0.00174 -0.00031 0.00189 0.02568 16 R16 -0.00253 -0.00062 0.00088 0.02945 17 R17 0.09886 -0.00732 -0.00004 0.02998 18 R18 0.01196 0.00035 0.00092 0.03164 19 R19 0.05585 -0.10374 0.00104 0.03334 20 R20 0.00580 0.01826 -0.00068 0.03483 21 R21 0.00852 -0.01424 -0.00113 0.03588 22 R22 0.00535 0.00442 0.00056 0.03693 23 R23 0.00022 -0.00367 -0.00096 0.03774 24 R24 0.00238 -0.00218 -0.00036 0.03822 25 R25 0.00217 -0.00066 0.00062 0.04258 26 R26 0.00026 -0.00314 0.00107 0.05767 27 A1 -0.01501 0.01349 0.00021 0.06922 28 A2 -0.00592 0.01564 -0.00171 0.07335 29 A3 0.02489 -0.03108 -0.00023 0.07693 30 A4 -0.03766 0.03008 -0.00178 0.07755 31 A5 -0.01687 0.01792 0.00286 0.08142 32 A6 0.03335 -0.03052 0.00370 0.10570 33 A7 -0.00368 0.01594 -0.00077 0.11112 34 A8 0.00999 -0.02501 -0.00047 0.11218 35 A9 0.09690 -0.09911 -0.00056 0.11604 36 A10 -0.04619 0.01199 -0.00089 0.12505 37 A11 -0.00672 0.01233 0.00173 0.14307 38 A12 0.07682 -0.04651 -0.00208 0.15503 39 A13 0.00000 0.00540 -0.00083 0.16684 40 A14 0.06532 -0.04033 0.00222 0.22173 41 A15 0.00269 0.00532 0.00328 0.27725 42 A16 -0.01072 0.01808 -0.00184 0.28184 43 A17 0.02259 -0.02918 0.00028 0.29378 44 A18 -0.00615 0.01315 -0.00018 0.30394 45 A19 -0.00621 -0.00642 -0.00202 0.31755 46 A20 0.00765 -0.00540 0.00139 0.31824 47 A21 -0.00822 0.01801 -0.00052 0.31911 48 A22 0.00388 0.00371 0.00092 0.33685 49 A23 -0.00070 -0.00980 -0.00037 0.34174 50 A24 0.00500 -0.00049 0.00228 0.35098 51 A25 -0.00444 0.01248 0.00131 0.35390 52 A26 -0.00249 -0.00143 0.00069 0.36510 53 A27 -0.00027 -0.00615 -0.00002 0.36779 54 A28 -0.00273 -0.00472 0.00111 0.37434 55 A29 0.00403 -0.00285 0.00071 0.39037 56 A30 0.00684 0.00192 0.00257 0.39524 57 A31 -0.09558 0.08917 -0.00027 0.42528 58 A32 0.09268 -0.09180 0.00228 0.47581 59 A33 0.02037 -0.01030 -0.00116 0.50885 60 A34 0.03814 -0.01073 -0.00186 0.59732 61 A35 -0.05273 0.04844 0.00020 0.63693 62 A36 -0.01490 -0.00204 0.00009 1.19737 63 A37 -0.00725 0.01038 0.00056 1.20564 64 A38 0.02465 -0.02285 0.000001000.00000 65 A39 0.09717 -0.13181 0.000001000.00000 66 A40 0.02205 0.00706 0.000001000.00000 67 A41 -0.05546 0.05817 0.000001000.00000 68 A42 -0.00678 0.02010 0.000001000.00000 69 A43 -0.01714 0.00478 0.000001000.00000 70 A44 -0.10482 0.13114 0.000001000.00000 71 A45 -0.00252 -0.00003 0.000001000.00000 72 A46 0.00233 -0.00799 0.000001000.00000 73 A47 0.00017 0.00805 0.000001000.00000 74 A48 0.00207 -0.00955 0.000001000.00000 75 A49 -0.00299 0.00287 0.000001000.00000 76 A50 0.00098 0.00671 0.000001000.00000 77 A51 0.01062 -0.00982 0.000001000.00000 78 D1 -0.11933 0.09921 0.000001000.00000 79 D2 0.03589 -0.07407 0.000001000.00000 80 D3 -0.09663 0.05910 0.000001000.00000 81 D4 -0.14988 0.11596 0.000001000.00000 82 D5 0.00534 -0.05732 0.000001000.00000 83 D6 -0.12719 0.07584 0.000001000.00000 84 D7 0.01772 -0.00553 0.000001000.00000 85 D8 -0.01452 -0.01893 0.000001000.00000 86 D9 0.04519 -0.01778 0.000001000.00000 87 D10 0.01295 -0.03118 0.000001000.00000 88 D11 0.06463 -0.10566 0.000001000.00000 89 D12 0.07041 -0.10761 0.000001000.00000 90 D13 0.07681 -0.10139 0.000001000.00000 91 D14 -0.08524 0.05895 0.000001000.00000 92 D15 -0.07947 0.05699 0.000001000.00000 93 D16 -0.07306 0.06321 0.000001000.00000 94 D17 0.03043 -0.06378 0.000001000.00000 95 D18 0.03620 -0.06573 0.000001000.00000 96 D19 0.04261 -0.05952 0.000001000.00000 97 D20 -0.08184 0.08212 0.000001000.00000 98 D21 0.07742 -0.09024 0.000001000.00000 99 D22 -0.01560 -0.00463 0.000001000.00000 100 D23 -0.03181 0.00142 0.000001000.00000 101 D24 -0.02576 -0.02202 0.000001000.00000 102 D25 -0.04419 0.01390 0.000001000.00000 103 D26 -0.06040 0.01995 0.000001000.00000 104 D27 -0.05435 -0.00349 0.000001000.00000 105 D28 -0.02037 -0.00109 0.000001000.00000 106 D29 -0.03657 0.00495 0.000001000.00000 107 D30 -0.03053 -0.01848 0.000001000.00000 108 D31 0.12656 -0.09109 0.000001000.00000 109 D32 0.16223 -0.08251 0.000001000.00000 110 D33 -0.03979 0.00346 0.000001000.00000 111 D34 -0.00411 0.01204 0.000001000.00000 112 D35 0.00996 -0.01702 0.000001000.00000 113 D36 0.04563 -0.00843 0.000001000.00000 114 D37 -0.15929 0.08142 0.000001000.00000 115 D38 -0.15054 0.07956 0.000001000.00000 116 D39 -0.15720 0.08144 0.000001000.00000 117 D40 -0.00158 -0.00918 0.000001000.00000 118 D41 0.00718 -0.01104 0.000001000.00000 119 D42 0.00051 -0.00916 0.000001000.00000 120 D43 -0.03759 0.00395 0.000001000.00000 121 D44 -0.02884 0.00209 0.000001000.00000 122 D45 -0.03550 0.00397 0.000001000.00000 123 D46 -0.02419 -0.01374 0.000001000.00000 124 D47 -0.04114 0.00122 0.000001000.00000 125 D48 -0.02855 0.00541 0.000001000.00000 126 D49 0.00003 -0.01204 0.000001000.00000 127 D50 -0.01692 0.00292 0.000001000.00000 128 D51 -0.00433 0.00711 0.000001000.00000 129 D52 -0.01510 -0.00974 0.000001000.00000 130 D53 -0.03205 0.00522 0.000001000.00000 131 D54 -0.01946 0.00940 0.000001000.00000 132 D55 0.05747 0.01382 0.000001000.00000 133 D56 0.04880 0.01754 0.000001000.00000 134 D57 0.05786 0.01556 0.000001000.00000 135 D58 0.07259 0.01629 0.000001000.00000 136 D59 0.06392 0.02001 0.000001000.00000 137 D60 0.07298 0.01802 0.000001000.00000 138 D61 0.06531 0.01764 0.000001000.00000 139 D62 0.05664 0.02136 0.000001000.00000 140 D63 0.06570 0.01937 0.000001000.00000 141 D64 0.03571 -0.07660 0.000001000.00000 142 D65 0.02547 0.00566 0.000001000.00000 143 D66 -0.09621 0.17039 0.000001000.00000 144 D67 0.05781 0.01272 0.000001000.00000 145 D68 0.14029 -0.10177 0.000001000.00000 146 D69 0.01861 0.06296 0.000001000.00000 147 D70 0.17263 -0.09472 0.000001000.00000 148 D71 -0.02254 0.01769 0.000001000.00000 149 D72 -0.14422 0.18242 0.000001000.00000 150 D73 0.00980 0.02475 0.000001000.00000 151 D74 -0.04731 -0.03246 0.000001000.00000 152 D75 -0.04849 -0.03039 0.000001000.00000 153 D76 -0.17688 0.08287 0.000001000.00000 154 D77 -0.17807 0.08494 0.000001000.00000 155 D78 -0.01242 -0.04486 0.000001000.00000 156 D79 -0.01361 -0.04279 0.000001000.00000 157 D80 0.09799 -0.11997 0.000001000.00000 158 D81 -0.07442 0.06415 0.000001000.00000 159 D82 0.03080 -0.01453 0.000001000.00000 160 D83 0.02271 -0.01883 0.000001000.00000 161 D84 -0.00295 0.00089 0.000001000.00000 162 D85 -0.01104 -0.00340 0.000001000.00000 163 D86 0.15504 -0.16536 0.000001000.00000 164 D87 0.14695 -0.16965 0.000001000.00000 165 D88 0.01099 0.04407 0.000001000.00000 166 D89 0.01001 0.04566 0.000001000.00000 167 D90 -0.00565 -0.02699 0.000001000.00000 168 D91 0.00070 -0.02361 0.000001000.00000 RFO step: Lambda0=2.196127408D-04 Lambda=-2.03421600D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04028783 RMS(Int)= 0.00089725 Iteration 2 RMS(Cart)= 0.00110841 RMS(Int)= 0.00025620 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00025620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63142 -0.00073 0.00000 0.00573 0.00567 2.63708 R2 2.64601 -0.00054 0.00000 -0.00542 -0.00536 2.64065 R3 2.07701 0.00001 0.00000 0.00025 0.00025 2.07726 R4 2.81384 0.00163 0.00000 0.00319 0.00337 2.81721 R5 2.08246 -0.00024 0.00000 0.00178 0.00201 2.08447 R6 4.10554 0.00161 0.00000 -0.05128 -0.05119 4.05435 R7 2.63541 -0.00366 0.00000 -0.00602 -0.00590 2.62952 R8 2.81037 0.00386 0.00000 0.00497 0.00484 2.81520 R9 2.08441 -0.00037 0.00000 -0.00102 -0.00102 2.08339 R10 4.13419 0.00320 0.00000 -0.01893 -0.01896 4.11524 R11 2.07745 0.00001 0.00000 0.00085 0.00085 2.07830 R12 2.12058 -0.00004 0.00000 0.00124 0.00124 2.12181 R13 2.13110 -0.00005 0.00000 -0.00137 -0.00137 2.12973 R14 2.87377 0.00038 0.00000 0.00158 0.00166 2.87543 R15 2.12502 -0.00079 0.00000 -0.00102 -0.00102 2.12401 R16 2.12792 0.00017 0.00000 -0.00022 -0.00022 2.12769 R17 4.63031 -0.00039 0.00000 0.08777 0.08758 4.71789 R18 2.06378 0.00001 0.00000 -0.00101 -0.00101 2.06278 R19 2.65958 0.00048 0.00000 0.00894 0.00881 2.66840 R20 2.81203 -0.00033 0.00000 -0.00511 -0.00512 2.80691 R21 2.06993 -0.00202 0.00000 -0.00328 -0.00339 2.06654 R22 2.81593 -0.00005 0.00000 0.00099 0.00099 2.81692 R23 2.30598 0.00016 0.00000 0.00055 0.00055 2.30653 R24 2.66263 0.00108 0.00000 0.00314 0.00314 2.66577 R25 2.66392 0.00025 0.00000 -0.00166 -0.00165 2.66227 R26 2.30586 0.00034 0.00000 0.00077 0.00077 2.30663 A1 2.05745 -0.00008 0.00000 0.00218 0.00164 2.05909 A2 2.11286 0.00013 0.00000 -0.00280 -0.00256 2.11031 A3 2.10187 -0.00008 0.00000 0.00045 0.00073 2.10260 A4 2.06815 -0.00038 0.00000 0.00415 0.00397 2.07212 A5 2.11489 0.00015 0.00000 -0.01369 -0.01314 2.10175 A6 1.64948 -0.00192 0.00000 -0.03307 -0.03299 1.61649 A7 2.02364 0.00018 0.00000 -0.00153 -0.00228 2.02136 A8 1.74821 0.00214 0.00000 0.01881 0.01850 1.76672 A9 1.68307 0.00000 0.00000 0.04177 0.04182 1.72489 A10 2.10835 -0.00025 0.00000 -0.00362 -0.00358 2.10477 A11 2.11024 -0.00046 0.00000 -0.01224 -0.01241 2.09784 A12 1.62425 -0.00208 0.00000 -0.03495 -0.03469 1.58956 A13 2.00711 0.00062 0.00000 0.01372 0.01383 2.02093 A14 1.69409 0.00269 0.00000 0.04420 0.04370 1.73779 A15 1.71355 -0.00027 0.00000 -0.00181 -0.00238 1.71117 A16 2.06043 0.00142 0.00000 0.00498 0.00454 2.06497 A17 2.09974 -0.00061 0.00000 -0.00012 -0.00005 2.09969 A18 2.10650 -0.00067 0.00000 -0.00064 -0.00054 2.10596 A19 1.93713 0.00039 0.00000 -0.00521 -0.00488 1.93225 A20 1.85786 -0.00047 0.00000 0.00360 0.00374 1.86159 A21 1.97292 0.00036 0.00000 0.00699 0.00608 1.97901 A22 1.86308 0.00006 0.00000 -0.00269 -0.00279 1.86028 A23 1.93414 -0.00062 0.00000 -0.00900 -0.00873 1.92541 A24 1.89321 0.00028 0.00000 0.00669 0.00690 1.90011 A25 1.97822 -0.00109 0.00000 0.00288 0.00168 1.97990 A26 1.91997 0.00125 0.00000 0.00323 0.00357 1.92354 A27 1.88298 0.00050 0.00000 -0.00240 -0.00203 1.88095 A28 1.92804 -0.00067 0.00000 -0.00901 -0.00860 1.91944 A29 1.89964 0.00075 0.00000 0.00594 0.00626 1.90590 A30 1.84986 -0.00069 0.00000 -0.00065 -0.00082 1.84904 A31 1.31453 -0.00016 0.00000 -0.04015 -0.03984 1.27468 A32 1.56080 0.00020 0.00000 0.01679 0.01681 1.57762 A33 1.86450 -0.00087 0.00000 -0.00986 -0.01028 1.85422 A34 1.72590 0.00077 0.00000 0.00074 0.00107 1.72697 A35 2.20371 0.00024 0.00000 -0.00456 -0.00428 2.19944 A36 2.10636 -0.00031 0.00000 -0.00052 -0.00057 2.10579 A37 1.87025 0.00003 0.00000 0.00071 0.00049 1.87075 A38 1.87830 0.00050 0.00000 0.01801 0.01783 1.89613 A39 1.55597 -0.00069 0.00000 0.02386 0.02412 1.58009 A40 1.76515 0.00039 0.00000 -0.01827 -0.01836 1.74679 A41 2.19448 0.00018 0.00000 -0.00579 -0.00630 2.18818 A42 1.86365 0.00023 0.00000 -0.00174 -0.00170 1.86195 A43 2.09965 -0.00050 0.00000 -0.00687 -0.00683 2.09282 A44 1.43387 0.00116 0.00000 -0.02527 -0.02544 1.40843 A45 2.35209 0.00026 0.00000 0.00279 0.00284 2.35493 A46 1.90136 -0.00008 0.00000 0.00155 0.00144 1.90281 A47 2.02962 -0.00018 0.00000 -0.00429 -0.00423 2.02538 A48 1.90409 -0.00012 0.00000 0.00095 0.00084 1.90494 A49 2.35426 -0.00010 0.00000 -0.00208 -0.00204 2.35222 A50 2.02479 0.00023 0.00000 0.00120 0.00124 2.02603 A51 1.88254 -0.00002 0.00000 0.00088 0.00075 1.88329 D1 -0.60630 -0.00062 0.00000 -0.01043 -0.01025 -0.61655 D2 2.96205 -0.00051 0.00000 0.01915 0.01934 2.98139 D3 1.21123 0.00067 0.00000 -0.00690 -0.00712 1.20411 D4 2.69356 -0.00037 0.00000 -0.00925 -0.00906 2.68450 D5 -0.02127 -0.00026 0.00000 0.02033 0.02054 -0.00074 D6 -1.77209 0.00092 0.00000 -0.00572 -0.00593 -1.77802 D7 -0.05864 0.00069 0.00000 0.04265 0.04278 -0.01586 D8 -3.00732 0.00000 0.00000 0.01836 0.01843 -2.98889 D9 2.92573 0.00046 0.00000 0.04117 0.04127 2.96700 D10 -0.02296 -0.00023 0.00000 0.01688 0.01693 -0.00603 D11 2.91213 -0.00081 0.00000 -0.06645 -0.06660 2.84553 D12 -1.35017 -0.00081 0.00000 -0.07028 -0.07031 -1.42048 D13 0.72649 -0.00057 0.00000 -0.05571 -0.05578 0.67071 D14 -0.63428 -0.00092 0.00000 -0.09756 -0.09758 -0.73186 D15 1.38660 -0.00091 0.00000 -0.10138 -0.10129 1.28531 D16 -2.81991 -0.00067 0.00000 -0.08682 -0.08677 -2.90668 D17 1.15201 0.00029 0.00000 -0.03988 -0.03985 1.11215 D18 -3.11030 0.00030 0.00000 -0.04371 -0.04356 3.12933 D19 -1.03363 0.00054 0.00000 -0.02915 -0.02904 -1.06267 D20 -1.37930 0.00182 0.00000 0.01721 0.01745 -1.36185 D21 2.17878 0.00206 0.00000 0.04466 0.04467 2.22345 D22 -0.93826 0.00010 0.00000 -0.03539 -0.03560 -0.97386 D23 1.28625 0.00014 0.00000 -0.02828 -0.02805 1.25820 D24 -2.88938 -0.00049 0.00000 -0.03189 -0.03180 -2.92118 D25 1.15655 -0.00036 0.00000 -0.03579 -0.03653 1.12002 D26 -2.90214 -0.00032 0.00000 -0.02868 -0.02898 -2.93111 D27 -0.79457 -0.00095 0.00000 -0.03229 -0.03273 -0.82731 D28 -3.06934 0.00030 0.00000 -0.02224 -0.02224 -3.09158 D29 -0.84484 0.00034 0.00000 -0.01513 -0.01469 -0.85953 D30 1.26272 -0.00029 0.00000 -0.01873 -0.01844 1.24428 D31 0.58586 0.00011 0.00000 -0.01177 -0.01193 0.57393 D32 -2.74941 0.00081 0.00000 0.01268 0.01257 -2.73685 D33 -2.93133 -0.00004 0.00000 -0.01563 -0.01571 -2.94704 D34 0.01658 0.00066 0.00000 0.00882 0.00878 0.02536 D35 -1.16112 -0.00173 0.00000 -0.04163 -0.04141 -1.20254 D36 1.78679 -0.00103 0.00000 -0.01718 -0.01692 1.76987 D37 -0.41693 -0.00068 0.00000 -0.05209 -0.05205 -0.46898 D38 -2.58509 0.00004 0.00000 -0.04486 -0.04472 -2.62981 D39 1.68775 -0.00008 0.00000 -0.04447 -0.04451 1.64324 D40 3.07931 -0.00033 0.00000 -0.04338 -0.04325 3.03606 D41 0.91116 0.00039 0.00000 -0.03616 -0.03593 0.87523 D42 -1.09919 0.00027 0.00000 -0.03576 -0.03572 -1.13490 D43 1.29084 -0.00153 0.00000 -0.06682 -0.06695 1.22389 D44 -0.87731 -0.00081 0.00000 -0.05959 -0.05963 -0.93694 D45 -2.88766 -0.00093 0.00000 -0.05920 -0.05942 -2.94707 D46 -1.11033 0.00020 0.00000 -0.01524 -0.01550 -1.12583 D47 1.12282 0.00033 0.00000 -0.01600 -0.01612 1.10670 D48 3.06106 0.00041 0.00000 -0.01774 -0.01808 3.04298 D49 3.05131 0.00046 0.00000 -0.01146 -0.01089 3.04042 D50 -0.99873 0.00059 0.00000 -0.01222 -0.01151 -1.01024 D51 0.93952 0.00067 0.00000 -0.01396 -0.01347 0.92605 D52 1.01597 -0.00073 0.00000 -0.03509 -0.03498 0.98099 D53 -3.03407 -0.00060 0.00000 -0.03585 -0.03560 -3.06967 D54 -1.09582 -0.00051 0.00000 -0.03759 -0.03756 -1.13339 D55 -0.21178 0.00099 0.00000 0.07900 0.07906 -0.13271 D56 1.95198 0.00132 0.00000 0.07843 0.07837 2.03035 D57 -2.30700 0.00054 0.00000 0.07605 0.07616 -2.23084 D58 -2.39903 0.00069 0.00000 0.08769 0.08780 -2.31123 D59 -0.23527 0.00101 0.00000 0.08713 0.08711 -0.14816 D60 1.78893 0.00024 0.00000 0.08474 0.08490 1.87383 D61 1.84432 0.00080 0.00000 0.09207 0.09206 1.93638 D62 -2.27511 0.00113 0.00000 0.09150 0.09137 -2.18374 D63 -0.25091 0.00035 0.00000 0.08912 0.08916 -0.16174 D64 -0.75809 -0.00005 0.00000 0.00793 0.00831 -0.74979 D65 -0.11077 -0.00001 0.00000 0.03316 0.03354 -0.07723 D66 -1.89247 0.00041 0.00000 -0.01008 -0.00981 -1.90227 D67 1.77249 0.00073 0.00000 0.01931 0.01947 1.79195 D68 1.67051 -0.00035 0.00000 0.04525 0.04543 1.71594 D69 -0.11119 0.00007 0.00000 0.00202 0.00208 -0.10910 D70 -2.72942 0.00040 0.00000 0.03141 0.03136 -2.69806 D71 -1.94697 -0.00054 0.00000 0.03601 0.03627 -1.91070 D72 2.55453 -0.00012 0.00000 -0.00723 -0.00708 2.54745 D73 -0.06371 0.00021 0.00000 0.02216 0.02219 -0.04151 D74 1.29917 0.00021 0.00000 -0.02551 -0.02526 1.27392 D75 -1.86008 0.00010 0.00000 -0.02129 -0.02095 -1.88103 D76 -0.35274 -0.00043 0.00000 -0.04568 -0.04566 -0.39840 D77 2.77120 -0.00054 0.00000 -0.04146 -0.04135 2.72984 D78 -3.05036 -0.00042 0.00000 -0.03571 -0.03585 -3.08621 D79 0.07357 -0.00053 0.00000 -0.03149 -0.03155 0.04203 D80 2.28563 -0.00003 0.00000 0.03733 0.03691 2.32254 D81 -1.44340 -0.00016 0.00000 0.00574 0.00550 -1.43790 D82 1.99647 0.00093 0.00000 0.00567 0.00551 2.00197 D83 -1.13403 0.00016 0.00000 -0.00233 -0.00250 -1.13653 D84 0.03419 0.00015 0.00000 -0.00607 -0.00603 0.02816 D85 -3.09631 -0.00062 0.00000 -0.01407 -0.01403 -3.11034 D86 -2.61824 0.00023 0.00000 0.02112 0.02125 -2.59698 D87 0.53445 -0.00054 0.00000 0.01312 0.01325 0.54770 D88 -0.05172 0.00061 0.00000 0.02746 0.02757 -0.02414 D89 3.07589 0.00053 0.00000 0.03087 0.03104 3.10693 D90 0.01196 -0.00048 0.00000 -0.01380 -0.01384 -0.00187 D91 -3.13838 0.00012 0.00000 -0.00752 -0.00753 3.13728 Item Value Threshold Converged? Maximum Force 0.003863 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.168327 0.001800 NO RMS Displacement 0.040215 0.001200 NO Predicted change in Energy=-1.100325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.712075 -0.079847 -0.042754 2 6 0 -3.606460 0.804682 1.031412 3 6 0 -2.465301 -1.643658 1.273831 4 6 0 -3.131466 -1.343989 0.089501 5 6 0 -3.654935 0.257680 2.417390 6 1 0 -3.258656 1.006752 3.153983 7 1 0 -4.743419 0.105863 2.666970 8 6 0 -2.925630 -1.069139 2.568959 9 1 0 -2.056804 -0.951581 3.272270 10 1 0 -3.614852 -1.817527 3.051246 11 1 0 -1.842867 -2.550784 1.345709 12 1 0 -3.913782 1.858160 0.919756 13 6 0 -0.883899 -0.226518 0.790910 14 1 0 -0.598316 -0.828424 -0.073778 15 6 0 -1.493133 1.046742 0.751614 16 1 0 -1.670013 1.636287 -0.152290 17 1 0 -3.064758 -2.017457 -0.777403 18 1 0 -4.102078 0.255555 -1.014213 19 6 0 -0.109986 -0.303881 2.056355 20 6 0 -1.137610 1.730784 2.027438 21 8 0 0.628149 -1.131586 2.566099 22 8 0 -0.302430 0.887630 2.786595 23 8 0 -1.406757 2.811209 2.527583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395485 0.000000 3 C 2.394440 2.712080 0.000000 4 C 1.397373 2.393659 1.391480 0.000000 5 C 2.483848 1.490804 2.517547 2.873749 0.000000 6 H 3.406672 2.160349 3.345005 3.864352 1.122816 7 H 2.905299 2.110941 3.192410 3.368057 1.127003 8 C 2.901421 2.517695 1.489742 2.503123 1.521614 9 H 3.806472 3.241503 2.153973 3.382145 2.178797 10 H 3.549904 3.309951 2.123889 3.038064 2.170222 11 H 3.395187 3.803708 1.102483 2.166772 3.509923 12 H 2.173242 1.103055 3.806073 3.399279 2.207135 13 C 2.952133 2.921225 2.177689 2.606199 3.249389 14 H 3.202628 3.596862 2.442599 2.590235 4.090044 15 C 2.612265 2.145468 2.907933 2.972898 2.840919 16 H 2.669669 2.417136 3.663924 3.328116 3.527567 17 H 2.170959 3.395545 2.169478 1.099787 3.966266 18 H 1.099240 2.175260 3.394288 2.172282 3.460613 19 C 4.175104 3.808511 2.820435 3.752291 3.607265 20 C 3.767221 2.818680 3.703720 4.145515 2.942622 21 O 5.172023 4.902685 3.391402 4.507035 4.505218 22 O 4.535075 3.742214 3.657032 4.500876 3.431099 23 O 4.503257 3.332172 4.747446 5.117082 3.403962 6 7 8 9 10 6 H 0.000000 7 H 1.803692 0.000000 8 C 2.182312 2.166702 0.000000 9 H 2.300763 2.949997 1.123977 0.000000 10 H 2.848506 2.262910 1.125927 1.796171 0.000000 11 H 4.234428 4.149302 2.205445 2.512938 2.566408 12 H 2.479084 2.609904 3.502199 4.108204 4.259493 13 C 3.569950 4.304181 2.835514 2.838763 3.885684 14 H 4.567683 5.056330 3.529645 3.652177 4.454615 15 C 2.981619 3.888213 3.135562 3.265690 4.241938 16 H 3.721766 4.442550 4.037463 4.309789 5.096457 17 H 4.963793 4.380651 3.480920 4.307194 3.873130 18 H 4.318508 3.739630 3.997245 4.900435 4.589446 19 C 3.582830 4.691422 2.962471 2.384966 3.945253 20 C 2.508418 4.006399 3.365982 3.096709 4.446957 21 O 4.474970 5.513185 3.554329 2.782095 4.325384 22 O 2.981348 4.510860 3.279861 2.587741 4.284864 23 O 2.660445 4.297864 4.167228 3.890464 5.155104 11 12 13 14 15 11 H 0.000000 12 H 4.889674 0.000000 13 C 2.574808 3.680037 0.000000 14 H 2.555460 4.381456 1.091574 0.000000 15 C 3.662985 2.558556 1.412056 2.235670 0.000000 16 H 4.450331 2.496599 2.231063 2.688773 1.093568 17 H 2.507002 4.315275 3.228501 2.827052 3.767919 18 H 4.306832 2.518736 3.721228 3.786261 3.248186 19 C 2.925144 4.520524 1.485355 2.247461 2.332301 20 C 4.392490 2.991708 2.329035 3.354921 1.490650 21 O 3.099903 5.681388 2.501347 2.926615 3.540806 22 O 4.033831 4.179579 2.358430 3.348750 2.363100 23 O 5.507993 3.127072 3.537965 4.546162 2.504969 16 17 18 19 20 16 H 0.000000 17 H 3.960547 0.000000 18 H 2.926478 2.509720 0.000000 19 C 3.328070 4.438154 5.067362 0.000000 20 C 2.245795 5.062642 4.496222 2.279629 0.000000 21 O 4.509136 5.059777 6.092442 1.220565 3.406057 22 O 3.326833 5.363960 5.411375 1.410667 1.408813 23 O 2.937935 6.081769 5.132293 3.406971 1.220616 21 22 23 21 O 0.000000 22 O 2.234240 0.000000 23 O 4.437112 2.233110 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 2.333306 -0.470116 -0.743299 2 6 0 1.473699 -1.280406 -0.000411 3 6 0 1.250867 1.408696 0.272445 4 6 0 2.222302 0.914677 -0.592699 5 6 0 1.092548 -0.849130 1.374805 6 1 0 0.185175 -1.407687 1.728927 7 1 0 1.940350 -1.148994 2.054106 8 6 0 0.870689 0.651206 1.497601 9 1 0 -0.200417 0.860222 1.766618 10 1 0 1.487246 1.047973 2.352086 11 1 0 1.010091 2.484542 0.279638 12 1 0 1.419971 -2.364651 -0.196002 13 6 0 -0.335142 0.750461 -1.066821 14 1 0 0.011048 1.448019 -1.831739 15 6 0 -0.244172 -0.657474 -1.124648 16 1 0 0.098672 -1.234790 -1.987814 17 1 0 2.775898 1.591559 -1.259703 18 1 0 2.969520 -0.895800 -1.532192 19 6 0 -1.507393 1.079949 -0.216208 20 6 0 -1.331892 -1.192546 -0.257121 21 8 0 -2.063382 2.112258 0.122898 22 8 0 -2.072692 -0.117028 0.271301 23 8 0 -1.694728 -2.309267 0.076326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198234 0.8839200 0.6782254 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8032443286 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.497851526082E-01 A.U. after 15 cycles Convg = 0.3312D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277436 -0.003517524 -0.001730523 2 6 0.000864236 0.000732372 0.000849299 3 6 0.004115054 0.000265466 0.002332841 4 6 -0.004259065 0.002108057 -0.003548414 5 6 -0.000631606 -0.000388215 -0.000184473 6 1 0.000966346 0.000141575 -0.000516372 7 1 0.000120614 0.000511816 0.000703944 8 6 -0.000467247 -0.000300954 -0.000009432 9 1 0.000171681 -0.000165512 0.000222130 10 1 -0.000278973 -0.000048993 -0.000478924 11 1 0.000181459 -0.000039118 0.000280498 12 1 0.001165959 -0.000254814 -0.000022666 13 6 -0.001327166 -0.001642942 0.000847222 14 1 0.000927945 0.000207283 -0.000387566 15 6 -0.000532800 0.002202003 0.001441413 16 1 -0.001115361 -0.000253049 0.000153282 17 1 -0.000147437 -0.000036658 0.000041342 18 1 0.000163733 0.000040079 -0.000052947 19 6 0.000567150 0.000389599 0.000352707 20 6 0.000198749 0.000409580 -0.000400232 21 8 -0.000472229 -0.000230119 0.000238631 22 8 -0.000182087 -0.000288511 -0.000016972 23 8 0.000248480 0.000158579 -0.000114790 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259065 RMS 0.001181100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004416498 RMS 0.000529646 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 8 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04422 -0.00030 0.00249 0.00674 0.00740 Eigenvalues --- 0.00968 0.00997 0.01373 0.01390 0.01586 Eigenvalues --- 0.01799 0.01934 0.02055 0.02264 0.02566 Eigenvalues --- 0.02948 0.03129 0.03194 0.03381 0.03529 Eigenvalues --- 0.03624 0.03709 0.03817 0.03835 0.04266 Eigenvalues --- 0.05954 0.06924 0.07349 0.07689 0.07754 Eigenvalues --- 0.08222 0.10609 0.11126 0.11249 0.11592 Eigenvalues --- 0.12484 0.14299 0.15484 0.16691 0.22183 Eigenvalues --- 0.27755 0.28176 0.29360 0.30391 0.31654 Eigenvalues --- 0.31795 0.31898 0.33652 0.34149 0.35115 Eigenvalues --- 0.35390 0.36510 0.36776 0.37421 0.39058 Eigenvalues --- 0.39554 0.42528 0.47526 0.51183 0.59721 Eigenvalues --- 0.63728 1.19737 1.205671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D72 D87 D86 1 0.52572 0.49825 0.18040 -0.16811 -0.16798 D66 D80 A44 A39 D4 1 0.15472 -0.13349 0.13013 -0.12762 0.11969 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05236 -0.09096 -0.00164 -0.04422 2 R2 -0.02532 0.07960 0.00084 -0.00030 3 R3 -0.00275 0.00072 0.00089 0.00249 4 R4 0.01786 -0.00565 -0.00022 0.00674 5 R5 0.01145 -0.01091 -0.00049 0.00740 6 R6 -0.33050 0.49825 -0.00017 0.00968 7 R7 0.05824 -0.08019 -0.00023 0.00997 8 R8 0.02017 -0.00294 0.00045 0.01373 9 R9 0.00712 -0.00204 -0.00067 0.01390 10 R10 -0.53671 0.52572 -0.00020 0.01586 11 R11 -0.00294 0.00048 -0.00053 0.01799 12 R12 -0.00101 -0.00055 -0.00014 0.01934 13 R13 -0.00337 0.00027 -0.00055 0.02055 14 R14 -0.00215 0.00683 0.00015 0.02264 15 R15 -0.00167 -0.00205 0.00013 0.02566 16 R16 -0.00273 -0.00019 -0.00013 0.02948 17 R17 0.07874 0.02450 0.00072 0.03129 18 R18 0.01307 -0.00097 -0.00078 0.03194 19 R19 0.05906 -0.10624 -0.00081 0.03381 20 R20 0.00751 0.01825 0.00067 0.03529 21 R21 0.01003 -0.01280 0.00050 0.03624 22 R22 0.00598 0.00527 -0.00042 0.03709 23 R23 0.00008 -0.00402 0.00013 0.03817 24 R24 0.00141 -0.00389 -0.00105 0.03835 25 R25 0.00215 0.00058 -0.00037 0.04266 26 R26 0.00008 -0.00365 -0.00017 0.05954 27 A1 -0.01579 0.01630 -0.00020 0.06924 28 A2 -0.00576 0.01636 0.00031 0.07349 29 A3 0.02601 -0.03358 -0.00012 0.07689 30 A4 -0.03993 0.02803 0.00000 0.07754 31 A5 -0.01603 0.02388 -0.00119 0.08222 32 A6 0.04339 -0.04162 -0.00123 0.10609 33 A7 -0.00793 0.02035 -0.00028 0.11126 34 A8 0.00870 -0.02466 -0.00014 0.11249 35 A9 0.09125 -0.09666 0.00053 0.11592 36 A10 -0.04829 0.01925 0.00020 0.12484 37 A11 -0.00517 0.01187 -0.00026 0.14299 38 A12 0.08534 -0.05723 0.00057 0.15484 39 A13 -0.00327 0.00402 0.00028 0.16691 40 A14 0.05781 -0.03446 -0.00028 0.22183 41 A15 0.00969 -0.00281 -0.00124 0.27755 42 A16 -0.01228 0.01742 0.00028 0.28176 43 A17 0.02391 -0.03119 0.00017 0.29360 44 A18 -0.00674 0.01479 0.00008 0.30391 45 A19 -0.00613 -0.00372 0.00006 0.31654 46 A20 0.00775 -0.01074 0.00010 0.31795 47 A21 -0.00972 0.01919 0.00011 0.31898 48 A22 0.00474 0.00505 0.00013 0.33652 49 A23 0.00032 -0.00056 0.00032 0.34149 50 A24 0.00443 -0.01056 -0.00103 0.35115 51 A25 -0.00725 0.00962 -0.00087 0.35390 52 A26 -0.00298 0.00116 -0.00031 0.36510 53 A27 0.00099 -0.00653 -0.00020 0.36776 54 A28 -0.00098 0.00216 -0.00037 0.37421 55 A29 0.00408 -0.00914 -0.00158 0.39058 56 A30 0.00730 0.00188 -0.00115 0.39554 57 A31 -0.08910 0.08936 -0.00001 0.42528 58 A32 0.09284 -0.09445 0.00023 0.47526 59 A33 0.02222 0.00297 0.00488 0.51183 60 A34 0.04409 -0.02847 0.00065 0.59721 61 A35 -0.05417 0.04882 0.00111 0.63728 62 A36 -0.01757 -0.00069 0.00006 1.19737 63 A37 -0.00826 0.01271 0.00006 1.20567 64 A38 0.02126 -0.03607 0.000001000.00000 65 A39 0.09772 -0.12762 0.000001000.00000 66 A40 0.02992 0.00408 0.000001000.00000 67 A41 -0.05972 0.06648 0.000001000.00000 68 A42 -0.00747 0.01736 0.000001000.00000 69 A43 -0.01857 0.01000 0.000001000.00000 70 A44 -0.10507 0.13013 0.000001000.00000 71 A45 -0.00344 -0.00076 0.000001000.00000 72 A46 0.00255 -0.00964 0.000001000.00000 73 A47 0.00088 0.01040 0.000001000.00000 74 A48 0.00252 -0.00873 0.000001000.00000 75 A49 -0.00317 0.00356 0.000001000.00000 76 A50 0.00067 0.00517 0.000001000.00000 77 A51 0.01105 -0.01065 0.000001000.00000 78 D1 -0.12290 0.11006 0.000001000.00000 79 D2 0.03539 -0.07183 0.000001000.00000 80 D3 -0.09527 0.06277 0.000001000.00000 81 D4 -0.15679 0.11969 0.000001000.00000 82 D5 0.00151 -0.06219 0.000001000.00000 83 D6 -0.12916 0.07241 0.000001000.00000 84 D7 0.01037 -0.01066 0.000001000.00000 85 D8 -0.02148 -0.01902 0.000001000.00000 86 D9 0.04109 -0.01551 0.000001000.00000 87 D10 0.00925 -0.02387 0.000001000.00000 88 D11 0.07767 -0.09029 0.000001000.00000 89 D12 0.08452 -0.09225 0.000001000.00000 90 D13 0.08944 -0.10116 0.000001000.00000 91 D14 -0.07507 0.08418 0.000001000.00000 92 D15 -0.06823 0.08222 0.000001000.00000 93 D16 -0.06331 0.07330 0.000001000.00000 94 D17 0.03312 -0.03497 0.000001000.00000 95 D18 0.03996 -0.03693 0.000001000.00000 96 D19 0.04488 -0.04585 0.000001000.00000 97 D20 -0.08760 0.08535 0.000001000.00000 98 D21 0.07425 -0.09338 0.000001000.00000 99 D22 -0.01085 0.00637 0.000001000.00000 100 D23 -0.02766 0.01350 0.000001000.00000 101 D24 -0.02246 -0.00286 0.000001000.00000 102 D25 -0.03956 0.02058 0.000001000.00000 103 D26 -0.05637 0.02771 0.000001000.00000 104 D27 -0.05117 0.01135 0.000001000.00000 105 D28 -0.01707 0.00499 0.000001000.00000 106 D29 -0.03388 0.01212 0.000001000.00000 107 D30 -0.02868 -0.00424 0.000001000.00000 108 D31 0.13367 -0.09638 0.000001000.00000 109 D32 0.16870 -0.09260 0.000001000.00000 110 D33 -0.04034 0.01183 0.000001000.00000 111 D34 -0.00531 0.01561 0.000001000.00000 112 D35 0.02101 -0.02400 0.000001000.00000 113 D36 0.05605 -0.02022 0.000001000.00000 114 D37 -0.15699 0.09713 0.000001000.00000 115 D38 -0.14810 0.08635 0.000001000.00000 116 D39 -0.15576 0.08715 0.000001000.00000 117 D40 0.00955 -0.00798 0.000001000.00000 118 D41 0.01844 -0.01876 0.000001000.00000 119 D42 0.01079 -0.01797 0.000001000.00000 120 D43 -0.03179 0.01264 0.000001000.00000 121 D44 -0.02290 0.00186 0.000001000.00000 122 D45 -0.03055 0.00266 0.000001000.00000 123 D46 -0.02037 -0.00107 0.000001000.00000 124 D47 -0.03821 0.01639 0.000001000.00000 125 D48 -0.02449 0.02033 0.000001000.00000 126 D49 0.00398 -0.00451 0.000001000.00000 127 D50 -0.01387 0.01295 0.000001000.00000 128 D51 -0.00015 0.01690 0.000001000.00000 129 D52 -0.00961 0.00064 0.000001000.00000 130 D53 -0.02746 0.01810 0.000001000.00000 131 D54 -0.01374 0.02205 0.000001000.00000 132 D55 0.04580 0.00108 0.000001000.00000 133 D56 0.03585 0.01128 0.000001000.00000 134 D57 0.04642 0.00952 0.000001000.00000 135 D58 0.06097 -0.00798 0.000001000.00000 136 D59 0.05102 0.00222 0.000001000.00000 137 D60 0.06159 0.00046 0.000001000.00000 138 D61 0.05247 -0.00759 0.000001000.00000 139 D62 0.04252 0.00261 0.000001000.00000 140 D63 0.05308 0.00086 0.000001000.00000 141 D64 0.03697 -0.06972 0.000001000.00000 142 D65 0.02226 -0.01012 0.000001000.00000 143 D66 -0.09405 0.15472 0.000001000.00000 144 D67 0.06177 -0.01281 0.000001000.00000 145 D68 0.13777 -0.10979 0.000001000.00000 146 D69 0.02146 0.05504 0.000001000.00000 147 D70 0.17728 -0.11248 0.000001000.00000 148 D71 -0.03259 0.01556 0.000001000.00000 149 D72 -0.14890 0.18040 0.000001000.00000 150 D73 0.00692 0.01287 0.000001000.00000 151 D74 -0.04648 -0.02658 0.000001000.00000 152 D75 -0.04821 -0.02731 0.000001000.00000 153 D76 -0.17942 0.10271 0.000001000.00000 154 D77 -0.18115 0.10197 0.000001000.00000 155 D78 -0.00764 -0.03081 0.000001000.00000 156 D79 -0.00937 -0.03154 0.000001000.00000 157 D80 0.09144 -0.13349 0.000001000.00000 158 D81 -0.08248 0.05957 0.000001000.00000 159 D82 0.03057 -0.02237 0.000001000.00000 160 D83 0.02328 -0.02250 0.000001000.00000 161 D84 -0.00227 0.00980 0.000001000.00000 162 D85 -0.00956 0.00968 0.000001000.00000 163 D86 0.15920 -0.16798 0.000001000.00000 164 D87 0.15192 -0.16811 0.000001000.00000 165 D88 0.00751 0.03819 0.000001000.00000 166 D89 0.00611 0.03754 0.000001000.00000 167 D90 -0.00372 -0.02902 0.000001000.00000 168 D91 0.00203 -0.02892 0.000001000.00000 RFO step: Lambda0=6.038346340D-05 Lambda=-1.27070176D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.11075819 RMS(Int)= 0.00449266 Iteration 2 RMS(Cart)= 0.00589971 RMS(Int)= 0.00175108 Iteration 3 RMS(Cart)= 0.00001167 RMS(Int)= 0.00175106 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00175106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63708 0.00284 0.00000 -0.00662 -0.00547 2.63161 R2 2.64065 -0.00198 0.00000 0.00879 0.00951 2.65016 R3 2.07726 0.00000 0.00000 0.00031 0.00031 2.07757 R4 2.81721 -0.00012 0.00000 0.00066 0.00047 2.81768 R5 2.08447 -0.00019 0.00000 0.00014 0.00121 2.08569 R6 4.05435 -0.00055 0.00000 0.04036 0.03627 4.09061 R7 2.62952 0.00442 0.00000 0.00735 0.00688 2.63639 R8 2.81520 -0.00028 0.00000 -0.00694 -0.00630 2.80890 R9 2.08339 0.00015 0.00000 -0.00067 -0.00067 2.08272 R10 4.11524 -0.00064 0.00000 0.03635 0.03689 4.15212 R11 2.07830 -0.00002 0.00000 -0.00122 -0.00122 2.07707 R12 2.12181 0.00010 0.00000 0.00150 0.00150 2.12331 R13 2.12973 -0.00003 0.00000 -0.00184 -0.00184 2.12789 R14 2.87543 -0.00007 0.00000 0.00060 0.00117 2.87661 R15 2.12401 0.00025 0.00000 0.00173 0.00173 2.12574 R16 2.12769 0.00000 0.00000 0.00074 0.00074 2.12844 R17 4.71789 -0.00086 0.00000 0.21890 0.22048 4.93837 R18 2.06278 0.00044 0.00000 0.00028 0.00028 2.06306 R19 2.66840 0.00100 0.00000 -0.01159 -0.01357 2.65483 R20 2.80691 0.00036 0.00000 0.00369 0.00331 2.81023 R21 2.06654 0.00022 0.00000 0.00034 0.00086 2.06741 R22 2.81692 -0.00015 0.00000 -0.00224 -0.00231 2.81462 R23 2.30653 -0.00003 0.00000 0.00031 0.00031 2.30684 R24 2.66577 0.00002 0.00000 0.00208 0.00260 2.66837 R25 2.66227 0.00026 0.00000 0.00145 0.00216 2.66443 R26 2.30663 0.00004 0.00000 -0.00025 -0.00025 2.30638 A1 2.05909 0.00002 0.00000 -0.00183 -0.00192 2.05717 A2 2.11031 0.00002 0.00000 0.00062 0.00073 2.11103 A3 2.10260 -0.00006 0.00000 -0.00033 -0.00058 2.10202 A4 2.07212 0.00004 0.00000 0.01263 0.01294 2.08506 A5 2.10175 -0.00007 0.00000 -0.00522 -0.00507 2.09669 A6 1.61649 0.00104 0.00000 0.00744 0.00551 1.62200 A7 2.02136 0.00001 0.00000 -0.01001 -0.00968 2.01168 A8 1.76672 -0.00069 0.00000 -0.01668 -0.01752 1.74920 A9 1.72489 -0.00035 0.00000 0.01519 0.01628 1.74117 A10 2.10477 -0.00031 0.00000 -0.01245 -0.01200 2.09277 A11 2.09784 0.00028 0.00000 0.02081 0.02181 2.11964 A12 1.58956 0.00090 0.00000 0.07513 0.07288 1.66244 A13 2.02093 -0.00008 0.00000 -0.00782 -0.00906 2.01187 A14 1.73779 -0.00069 0.00000 -0.04488 -0.04576 1.69203 A15 1.71117 0.00007 0.00000 -0.03314 -0.03175 1.67943 A16 2.06497 -0.00040 0.00000 -0.00190 -0.00365 2.06131 A17 2.09969 0.00013 0.00000 -0.00259 -0.00193 2.09776 A18 2.10596 0.00023 0.00000 0.00217 0.00295 2.10891 A19 1.93225 -0.00029 0.00000 -0.00205 -0.00126 1.93099 A20 1.86159 0.00016 0.00000 0.00915 0.00988 1.87147 A21 1.97901 0.00010 0.00000 0.00351 0.00089 1.97989 A22 1.86028 0.00006 0.00000 -0.00886 -0.00922 1.85106 A23 1.92541 -0.00010 0.00000 -0.00996 -0.01042 1.91499 A24 1.90011 0.00008 0.00000 0.00836 0.01033 1.91044 A25 1.97990 0.00022 0.00000 0.00407 0.00262 1.98252 A26 1.92354 -0.00033 0.00000 -0.00374 -0.00315 1.92039 A27 1.88095 0.00001 0.00000 -0.00998 -0.00968 1.87127 A28 1.91944 0.00001 0.00000 0.00381 0.00309 1.92253 A29 1.90590 -0.00005 0.00000 -0.00349 -0.00189 1.90401 A30 1.84904 0.00013 0.00000 0.00943 0.00919 1.85823 A31 1.27468 0.00025 0.00000 -0.05155 -0.05366 1.22102 A32 1.57762 0.00002 0.00000 -0.07340 -0.06974 1.50788 A33 1.85422 0.00019 0.00000 0.00347 -0.00439 1.84983 A34 1.72697 -0.00006 0.00000 0.06780 0.07018 1.79715 A35 2.19944 -0.00004 0.00000 0.00735 0.00664 2.20608 A36 2.10579 0.00012 0.00000 0.00465 0.00546 2.11125 A37 1.87075 -0.00015 0.00000 -0.00491 -0.00456 1.86619 A38 1.89613 -0.00021 0.00000 0.00401 0.00003 1.89616 A39 1.58009 0.00006 0.00000 0.02980 0.03038 1.61048 A40 1.74679 0.00019 0.00000 -0.04165 -0.03972 1.70706 A41 2.18818 -0.00012 0.00000 -0.00950 -0.00815 2.18003 A42 1.86195 0.00004 0.00000 0.01226 0.01180 1.87376 A43 2.09282 0.00007 0.00000 -0.00195 -0.00192 2.09090 A44 1.40843 -0.00024 0.00000 -0.06821 -0.06915 1.33928 A45 2.35493 0.00005 0.00000 -0.00036 0.00020 2.35512 A46 1.90281 -0.00013 0.00000 0.00137 0.00022 1.90303 A47 2.02538 0.00008 0.00000 -0.00094 -0.00036 2.02502 A48 1.90494 -0.00009 0.00000 -0.00678 -0.00749 1.89745 A49 2.35222 0.00005 0.00000 0.00266 0.00302 2.35524 A50 2.02603 0.00003 0.00000 0.00412 0.00447 2.03050 A51 1.88329 0.00033 0.00000 0.00097 0.00081 1.88410 D1 -0.61655 -0.00015 0.00000 0.00415 0.00370 -0.61285 D2 2.98139 -0.00012 0.00000 0.01299 0.01056 2.99195 D3 1.20411 -0.00033 0.00000 -0.00846 -0.01097 1.19314 D4 2.68450 0.00003 0.00000 0.01511 0.01587 2.70037 D5 -0.00074 0.00007 0.00000 0.02395 0.02273 0.02199 D6 -1.77802 -0.00015 0.00000 0.00250 0.00120 -1.77682 D7 -0.01586 -0.00013 0.00000 0.01780 0.01750 0.00164 D8 -2.98889 0.00011 0.00000 0.03297 0.03383 -2.95506 D9 2.96700 -0.00030 0.00000 0.00699 0.00552 2.97253 D10 -0.00603 -0.00006 0.00000 0.02215 0.02186 0.01583 D11 2.84553 -0.00001 0.00000 -0.07872 -0.08001 2.76552 D12 -1.42048 0.00000 0.00000 -0.08513 -0.08605 -1.50653 D13 0.67071 0.00027 0.00000 -0.06654 -0.06590 0.60481 D14 -0.73186 -0.00006 0.00000 -0.08627 -0.08572 -0.81758 D15 1.28531 -0.00005 0.00000 -0.09269 -0.09176 1.19355 D16 -2.90668 0.00022 0.00000 -0.07410 -0.07161 -2.97829 D17 1.11215 -0.00084 0.00000 -0.08135 -0.07974 1.03241 D18 3.12933 -0.00083 0.00000 -0.08776 -0.08578 3.04354 D19 -1.06267 -0.00056 0.00000 -0.06917 -0.06563 -1.12830 D20 -1.36185 -0.00083 0.00000 0.01626 0.01440 -1.34746 D21 2.22345 -0.00080 0.00000 0.01923 0.01536 2.23881 D22 -0.97386 -0.00004 0.00000 -0.14503 -0.14608 -1.11993 D23 1.25820 -0.00021 0.00000 -0.14133 -0.14140 1.11680 D24 -2.92118 -0.00010 0.00000 -0.14183 -0.14218 -3.06336 D25 1.12002 0.00015 0.00000 -0.13286 -0.13429 0.98572 D26 -2.93111 -0.00002 0.00000 -0.12917 -0.12962 -3.06073 D27 -0.82731 0.00009 0.00000 -0.12967 -0.13040 -0.95771 D28 -3.09158 -0.00014 0.00000 -0.14350 -0.14465 3.04696 D29 -0.85953 -0.00031 0.00000 -0.13981 -0.13997 -0.99950 D30 1.24428 -0.00020 0.00000 -0.14030 -0.14075 1.10353 D31 0.57393 0.00036 0.00000 0.02009 0.02041 0.59435 D32 -2.73685 0.00011 0.00000 0.00439 0.00347 -2.73337 D33 -2.94704 0.00003 0.00000 0.02010 0.02075 -2.92629 D34 0.02536 -0.00023 0.00000 0.00440 0.00381 0.02918 D35 -1.20254 0.00067 0.00000 0.02871 0.03191 -1.17063 D36 1.76987 0.00042 0.00000 0.01301 0.01497 1.78484 D37 -0.46898 -0.00043 0.00000 -0.08234 -0.08295 -0.55193 D38 -2.62981 -0.00035 0.00000 -0.08747 -0.08651 -2.71632 D39 1.64324 -0.00034 0.00000 -0.09114 -0.09040 1.55284 D40 3.03606 -0.00019 0.00000 -0.08840 -0.08979 2.94627 D41 0.87523 -0.00011 0.00000 -0.09352 -0.09335 0.78188 D42 -1.13490 -0.00010 0.00000 -0.09720 -0.09725 -1.23215 D43 1.22389 0.00013 0.00000 -0.02386 -0.02766 1.19622 D44 -0.93694 0.00021 0.00000 -0.02898 -0.03122 -0.96817 D45 -2.94707 0.00022 0.00000 -0.03266 -0.03512 -2.98219 D46 -1.12583 -0.00037 0.00000 -0.14745 -0.14907 -1.27490 D47 1.10670 -0.00036 0.00000 -0.16627 -0.16673 0.93996 D48 3.04298 -0.00050 0.00000 -0.14537 -0.14595 2.89703 D49 3.04042 -0.00016 0.00000 -0.14482 -0.14463 2.89579 D50 -1.01024 -0.00015 0.00000 -0.16364 -0.16230 -1.17253 D51 0.92605 -0.00028 0.00000 -0.14274 -0.14151 0.78454 D52 0.98099 0.00008 0.00000 -0.11663 -0.11818 0.86281 D53 -3.06967 0.00009 0.00000 -0.13545 -0.13584 3.07767 D54 -1.13339 -0.00005 0.00000 -0.11455 -0.11506 -1.24844 D55 -0.13271 0.00018 0.00000 0.10097 0.10070 -0.03202 D56 2.03035 -0.00009 0.00000 0.10197 0.10086 2.13121 D57 -2.23084 0.00005 0.00000 0.11346 0.11261 -2.11823 D58 -2.31123 0.00056 0.00000 0.10886 0.10980 -2.20143 D59 -0.14816 0.00029 0.00000 0.10985 0.10996 -0.03820 D60 1.87383 0.00043 0.00000 0.12135 0.12171 1.99554 D61 1.93638 0.00049 0.00000 0.12032 0.12087 2.05725 D62 -2.18374 0.00023 0.00000 0.12132 0.12103 -2.06271 D63 -0.16174 0.00037 0.00000 0.13282 0.13278 -0.02897 D64 -0.74979 -0.00031 0.00000 -0.10085 -0.09890 -0.84869 D65 -0.07723 0.00004 0.00000 0.17694 0.17637 0.09914 D66 -1.90227 0.00020 0.00000 0.13886 0.14010 -1.76217 D67 1.79195 0.00019 0.00000 0.13680 0.13651 1.92847 D68 1.71594 0.00020 0.00000 0.08626 0.08433 1.80027 D69 -0.10910 0.00037 0.00000 0.04817 0.04806 -0.06104 D70 -2.69806 0.00035 0.00000 0.04612 0.04447 -2.65359 D71 -1.91070 0.00008 0.00000 0.10184 0.10146 -1.80924 D72 2.54745 0.00025 0.00000 0.06375 0.06519 2.61263 D73 -0.04151 0.00023 0.00000 0.06170 0.06160 0.02009 D74 1.27392 -0.00035 0.00000 -0.08933 -0.08451 1.18941 D75 -1.88103 -0.00028 0.00000 -0.08232 -0.07616 -1.95719 D76 -0.39840 -0.00037 0.00000 -0.04501 -0.04598 -0.44437 D77 2.72984 -0.00029 0.00000 -0.03800 -0.03763 2.69221 D78 -3.08621 -0.00021 0.00000 -0.06068 -0.06259 3.13439 D79 0.04203 -0.00013 0.00000 -0.05368 -0.05424 -0.01221 D80 2.32254 -0.00010 0.00000 0.05476 0.04724 2.36979 D81 -1.43790 -0.00011 0.00000 0.06055 0.05470 -1.38320 D82 2.00197 -0.00041 0.00000 -0.05920 -0.06208 1.93989 D83 -1.13653 -0.00026 0.00000 -0.06127 -0.06372 -1.20025 D84 0.02816 -0.00027 0.00000 -0.05079 -0.04983 -0.02167 D85 -3.11034 -0.00012 0.00000 -0.05287 -0.05148 3.12137 D86 -2.59698 -0.00021 0.00000 -0.04949 -0.05052 -2.64750 D87 0.54770 -0.00007 0.00000 -0.05157 -0.05216 0.49554 D88 -0.02414 -0.00005 0.00000 0.02132 0.02273 -0.00142 D89 3.10693 0.00001 0.00000 0.02684 0.02931 3.13623 D90 -0.00187 0.00019 0.00000 0.01749 0.01575 0.01387 D91 3.13728 0.00008 0.00000 0.01914 0.01705 -3.12886 Item Value Threshold Converged? Maximum Force 0.004416 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.496677 0.001800 NO RMS Displacement 0.110997 0.001200 NO Predicted change in Energy=-1.130177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.763730 -0.046359 -0.020009 2 6 0 -3.592341 0.794652 1.076636 3 6 0 -2.484532 -1.676606 1.189292 4 6 0 -3.189596 -1.324537 0.038081 5 6 0 -3.568571 0.213839 2.449708 6 1 0 -3.050081 0.908504 3.164622 7 1 0 -4.636110 0.145060 2.801239 8 6 0 -2.923927 -1.163687 2.513397 9 1 0 -2.056551 -1.152933 3.229585 10 1 0 -3.669332 -1.900556 2.925700 11 1 0 -1.846661 -2.574834 1.220730 12 1 0 -3.903124 1.852057 1.017842 13 6 0 -0.854226 -0.237584 0.874577 14 1 0 -0.516953 -0.899465 0.074565 15 6 0 -1.469361 1.015490 0.716166 16 1 0 -1.639743 1.512418 -0.243480 17 1 0 -3.147309 -1.952975 -0.862689 18 1 0 -4.188691 0.331060 -0.961100 19 6 0 -0.166580 -0.218703 2.193015 20 6 0 -1.142679 1.826491 1.921968 21 8 0 0.500872 -1.018891 2.828929 22 8 0 -0.363200 1.042425 2.796969 23 8 0 -1.394650 2.962088 2.291438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392590 0.000000 3 C 2.399263 2.710544 0.000000 4 C 1.402406 2.394110 1.395119 0.000000 5 C 2.491043 1.491052 2.517454 2.885511 0.000000 6 H 3.400432 2.160253 3.302206 3.844632 1.123607 7 H 2.959245 2.117942 3.247480 3.447777 1.126030 8 C 2.893412 2.519156 1.486407 2.494723 1.522236 9 H 3.833905 3.284346 2.149464 3.391009 2.182311 10 H 3.481977 3.269421 2.114005 2.983336 2.169652 11 H 3.407018 3.797578 1.102126 2.182974 3.500295 12 H 2.168075 1.103697 3.807002 3.399971 2.201346 13 C 3.049928 2.933191 2.197209 2.708347 3.170566 14 H 3.358317 3.651327 2.391220 2.706480 4.024068 15 C 2.633174 2.164660 2.915785 2.982404 2.838044 16 H 2.644059 2.463845 3.596718 3.244939 3.558082 17 H 2.173768 3.392417 2.174001 1.099140 3.980518 18 H 1.099404 2.173228 3.399863 2.176593 3.468703 19 C 4.226898 3.742864 2.916478 3.873659 3.438973 20 C 3.761483 2.789286 3.822181 4.203317 2.960423 21 O 5.220067 4.807688 3.468953 4.637004 4.268935 22 O 4.548013 3.667191 3.804971 4.604616 3.328896 23 O 4.472816 3.317132 4.890813 5.164746 3.507685 6 7 8 9 10 6 H 0.000000 7 H 1.797327 0.000000 8 C 2.175772 2.174222 0.000000 9 H 2.289289 2.919314 1.124893 0.000000 10 H 2.886412 2.265987 1.126321 1.803427 0.000000 11 H 4.166603 4.204386 2.196093 2.470092 2.585286 12 H 2.495324 2.575192 3.505741 4.163125 4.216241 13 C 3.373366 4.261583 2.797688 2.798127 3.859716 14 H 4.385652 5.049083 3.436748 3.519767 4.366767 15 C 2.916343 3.890177 3.177201 3.371072 4.269103 16 H 3.737503 4.485331 4.051053 4.397728 5.080485 17 H 4.941331 4.476902 3.474310 4.310050 3.824546 18 H 4.318734 3.793412 3.988235 4.930527 4.511880 19 C 3.244872 4.525369 2.932338 2.349310 3.954078 20 C 2.454602 3.975473 3.530410 3.379644 4.613278 21 O 4.054233 5.267270 3.442350 2.592085 4.263485 22 O 2.715222 4.366125 3.391853 2.806099 4.428117 23 O 2.778508 4.324651 4.405675 4.272193 5.405717 11 12 13 14 15 11 H 0.000000 12 H 4.885444 0.000000 13 C 2.562711 3.699040 0.000000 14 H 2.426660 4.463944 1.091723 0.000000 15 C 3.645184 2.591149 1.404876 2.232887 0.000000 16 H 4.346533 2.613270 2.220269 2.679363 1.094024 17 H 2.533580 4.311140 3.349461 2.984477 3.757669 18 H 4.323159 2.512209 3.848600 4.008548 3.267479 19 C 3.052763 4.430670 1.487108 2.252560 2.324124 20 C 4.512093 2.904850 2.332517 3.351905 1.489430 21 O 3.243174 5.560356 2.503243 2.938835 3.533311 22 O 4.215418 4.043744 2.361169 3.347545 2.356705 23 O 5.657582 3.024344 3.540826 4.538333 2.505256 16 17 18 19 20 16 H 0.000000 17 H 3.829507 0.000000 18 H 2.899607 2.512166 0.000000 19 C 3.332191 4.607578 5.140823 0.000000 20 C 2.243854 5.104627 4.452705 2.282335 0.000000 21 O 4.519895 5.273499 6.178891 1.220729 3.408817 22 O 3.330884 5.487876 5.409576 1.412043 1.409956 23 O 2.930431 6.097391 5.030704 3.411052 1.220483 21 22 23 21 O 0.000000 22 O 2.235322 0.000000 23 O 4.441856 2.237087 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 2.298757 -0.799200 -0.601398 2 6 0 1.317132 -1.350826 0.218009 3 6 0 1.450798 1.350752 0.042910 4 6 0 2.367060 0.598567 -0.692642 5 6 0 0.936457 -0.651966 1.478928 6 1 0 -0.086302 -0.972525 1.816119 7 1 0 1.650187 -0.995590 2.279213 8 6 0 0.989207 0.865441 1.369866 9 1 0 -0.016582 1.306665 1.612957 10 1 0 1.707771 1.265353 2.139499 11 1 0 1.318405 2.430274 -0.135375 12 1 0 1.136125 -2.439548 0.209832 13 6 0 -0.307909 0.702517 -1.103594 14 1 0 0.064854 1.342483 -1.905686 15 6 0 -0.288623 -0.702038 -1.080597 16 1 0 0.059623 -1.336871 -1.900719 17 1 0 3.002569 1.072415 -1.454026 18 1 0 2.890272 -1.431145 -1.279222 19 6 0 -1.443275 1.133990 -0.245534 20 6 0 -1.428202 -1.148253 -0.231683 21 8 0 -1.909460 2.211012 0.090434 22 8 0 -2.095724 -0.009728 0.264450 23 8 0 -1.879233 -2.230712 0.106594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248554 0.8729023 0.6685309 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0291679916 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.494632247239E-01 A.U. after 16 cycles Convg = 0.5697D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003558053 -0.003877974 0.000887684 2 6 -0.005504285 0.000119179 0.001012616 3 6 -0.002711967 -0.000010255 -0.002775949 4 6 0.004649833 0.001976489 0.003182682 5 6 0.001589022 -0.000083098 0.000178519 6 1 0.000515849 0.000721585 -0.000630026 7 1 -0.000035032 -0.000480166 -0.000214574 8 6 -0.002024624 0.000281860 0.001853150 9 1 -0.001524933 -0.000384442 0.000699317 10 1 0.000044082 0.000102918 0.000521604 11 1 -0.001170665 -0.000622546 -0.001638454 12 1 0.002665956 0.000129303 -0.000462560 13 6 -0.001517352 -0.000549281 -0.001506660 14 1 0.001019492 0.000211812 -0.000070491 15 6 0.003250146 0.005475518 -0.003410041 16 1 -0.003057492 -0.000234942 0.000643824 17 1 -0.000415855 -0.000308239 0.000246921 18 1 0.000203127 -0.000220210 0.000007883 19 6 0.000267551 0.000099613 0.000886661 20 6 -0.000121762 -0.001624349 0.001651883 21 8 -0.000052685 0.000727109 -0.000442269 22 8 -0.000097478 -0.000544788 -0.000396483 23 8 0.000471021 -0.000905099 -0.000225236 ------------------------------------------------------------------- Cartesian Forces: Max 0.005504285 RMS 0.001761552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005354796 RMS 0.000844334 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 9 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04561 0.00037 0.00277 0.00709 0.00748 Eigenvalues --- 0.00985 0.01063 0.01384 0.01436 0.01703 Eigenvalues --- 0.01826 0.01949 0.02110 0.02275 0.02601 Eigenvalues --- 0.02954 0.03122 0.03198 0.03375 0.03533 Eigenvalues --- 0.03626 0.03708 0.03817 0.03921 0.04249 Eigenvalues --- 0.05909 0.06919 0.07344 0.07670 0.07755 Eigenvalues --- 0.08244 0.10730 0.11105 0.11219 0.11589 Eigenvalues --- 0.12418 0.14266 0.15429 0.16694 0.22170 Eigenvalues --- 0.27728 0.28151 0.29300 0.30393 0.31392 Eigenvalues --- 0.31788 0.31893 0.33592 0.34114 0.35104 Eigenvalues --- 0.35380 0.36496 0.36773 0.37399 0.39030 Eigenvalues --- 0.39566 0.42528 0.47436 0.51247 0.59703 Eigenvalues --- 0.63725 1.19737 1.205781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D72 D87 D86 1 0.52316 0.50521 0.18131 -0.17141 -0.17032 D66 D80 A39 A44 D4 1 0.15102 -0.13228 -0.12925 0.12828 0.11979 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05218 -0.08972 0.00263 -0.04561 2 R2 -0.02689 0.08252 0.00005 0.00037 3 R3 -0.00289 0.00078 -0.00050 0.00277 4 R4 0.02191 -0.00926 -0.00043 0.00709 5 R5 0.01037 -0.00883 -0.00040 0.00748 6 R6 -0.34560 0.50521 -0.00016 0.00985 7 R7 0.06170 -0.08387 -0.00076 0.01063 8 R8 0.01712 0.00028 -0.00004 0.01384 9 R9 0.00745 -0.00214 0.00111 0.01436 10 R10 -0.54409 0.52316 0.00154 0.01703 11 R11 -0.00279 0.00033 0.00113 0.01826 12 R12 -0.00132 -0.00080 -0.00082 0.01949 13 R13 -0.00313 0.00008 -0.00152 0.02110 14 R14 -0.00362 0.00712 0.00066 0.02275 15 R15 -0.00204 -0.00198 0.00170 0.02601 16 R16 -0.00297 -0.00002 -0.00127 0.02954 17 R17 0.03660 0.04263 -0.00004 0.03122 18 R18 0.01341 -0.00146 0.00056 0.03198 19 R19 0.06249 -0.10903 -0.00093 0.03375 20 R20 0.00811 0.01731 -0.00005 0.03533 21 R21 0.00930 -0.01238 -0.00043 0.03626 22 R22 0.00559 0.00622 -0.00032 0.03708 23 R23 0.00000 -0.00389 -0.00052 0.03817 24 R24 0.00175 -0.00355 0.00345 0.03921 25 R25 0.00141 0.00147 0.00024 0.04249 26 R26 0.00011 -0.00349 -0.00134 0.05909 27 A1 -0.01949 0.01958 0.00029 0.06919 28 A2 -0.00408 0.01506 -0.00100 0.07344 29 A3 0.02892 -0.03552 -0.00070 0.07670 30 A4 -0.04267 0.02953 -0.00175 0.07755 31 A5 -0.01396 0.01931 0.00136 0.08244 32 A6 0.04202 -0.03854 -0.00009 0.10730 33 A7 -0.00873 0.02280 -0.00035 0.11105 34 A8 0.01522 -0.03084 0.00022 0.11219 35 A9 0.08837 -0.09125 -0.00108 0.11589 36 A10 -0.04879 0.01874 -0.00148 0.12418 37 A11 -0.01213 0.01879 0.00029 0.14266 38 A12 0.07404 -0.05498 -0.00215 0.15429 39 A13 0.00282 -0.00217 -0.00133 0.16694 40 A14 0.06682 -0.03238 0.00273 0.22170 41 A15 0.01801 -0.00872 0.00283 0.27728 42 A16 -0.00970 0.01347 -0.00070 0.28151 43 A17 0.02400 -0.02982 -0.00114 0.29300 44 A18 -0.00806 0.01732 0.00008 0.30393 45 A19 -0.00647 -0.00115 -0.00207 0.31392 46 A20 0.00419 -0.00773 -0.00045 0.31788 47 A21 -0.00649 0.01347 0.00014 0.31893 48 A22 0.00726 0.00255 -0.00110 0.33592 49 A23 -0.00004 0.00027 -0.00016 0.34114 50 A24 0.00271 -0.00844 0.00236 0.35104 51 A25 -0.01371 0.01560 0.00020 0.35380 52 A26 -0.00164 0.00055 0.00130 0.36496 53 A27 0.00556 -0.01121 -0.00157 0.36773 54 A28 0.00067 0.00029 0.00092 0.37399 55 A29 0.00563 -0.01065 -0.00029 0.39030 56 A30 0.00491 0.00429 0.00060 0.39566 57 A31 -0.07865 0.08388 0.00051 0.42528 58 A32 0.10273 -0.08937 0.00346 0.47436 59 A33 0.02048 0.00369 -0.00188 0.51247 60 A34 0.03926 -0.03361 -0.00349 0.59703 61 A35 -0.05014 0.04355 -0.00176 0.63725 62 A36 -0.01941 0.00076 -0.00022 1.19737 63 A37 -0.01064 0.01434 -0.00131 1.20578 64 A38 0.02142 -0.03430 0.000001000.00000 65 A39 0.09692 -0.12925 0.000001000.00000 66 A40 0.03571 0.00481 0.000001000.00000 67 A41 -0.06347 0.07040 0.000001000.00000 68 A42 -0.00657 0.01640 0.000001000.00000 69 A43 -0.01703 0.00532 0.000001000.00000 70 A44 -0.09420 0.12828 0.000001000.00000 71 A45 -0.00420 0.00019 0.000001000.00000 72 A46 0.00373 -0.01124 0.000001000.00000 73 A47 0.00045 0.01106 0.000001000.00000 74 A48 0.00239 -0.00856 0.000001000.00000 75 A49 -0.00306 0.00325 0.000001000.00000 76 A50 0.00068 0.00531 0.000001000.00000 77 A51 0.01122 -0.01100 0.000001000.00000 78 D1 -0.12579 0.11051 0.000001000.00000 79 D2 0.03526 -0.06938 0.000001000.00000 80 D3 -0.09117 0.05731 0.000001000.00000 81 D4 -0.16376 0.11979 0.000001000.00000 82 D5 -0.00271 -0.06011 0.000001000.00000 83 D6 -0.12914 0.06658 0.000001000.00000 84 D7 0.00753 -0.00948 0.000001000.00000 85 D8 -0.02905 -0.01729 0.000001000.00000 86 D9 0.04194 -0.01355 0.000001000.00000 87 D10 0.00535 -0.02136 0.000001000.00000 88 D11 0.09465 -0.10060 0.000001000.00000 89 D12 0.10227 -0.10252 0.000001000.00000 90 D13 0.10453 -0.11008 0.000001000.00000 91 D14 -0.05963 0.06985 0.000001000.00000 92 D15 -0.05201 0.06793 0.000001000.00000 93 D16 -0.04975 0.06036 0.000001000.00000 94 D17 0.04760 -0.04464 0.000001000.00000 95 D18 0.05523 -0.04655 0.000001000.00000 96 D19 0.05749 -0.05412 0.000001000.00000 97 D20 -0.08984 0.07838 0.000001000.00000 98 D21 0.07333 -0.09607 0.000001000.00000 99 D22 0.02136 -0.00291 0.000001000.00000 100 D23 0.00281 0.00433 0.000001000.00000 101 D24 0.00771 -0.01324 0.000001000.00000 102 D25 -0.00996 0.01312 0.000001000.00000 103 D26 -0.02850 0.02036 0.000001000.00000 104 D27 -0.02361 0.00279 0.000001000.00000 105 D28 0.01143 0.00120 0.000001000.00000 106 D29 -0.00712 0.00844 0.000001000.00000 107 D30 -0.00223 -0.00913 0.000001000.00000 108 D31 0.13145 -0.09348 0.000001000.00000 109 D32 0.17181 -0.09083 0.000001000.00000 110 D33 -0.04777 0.01545 0.000001000.00000 111 D34 -0.00740 0.01810 0.000001000.00000 112 D35 0.01848 -0.02618 0.000001000.00000 113 D36 0.05885 -0.02353 0.000001000.00000 114 D37 -0.14344 0.08642 0.000001000.00000 115 D38 -0.13298 0.07415 0.000001000.00000 116 D39 -0.14101 0.07497 0.000001000.00000 117 D40 0.02744 -0.02012 0.000001000.00000 118 D41 0.03790 -0.03240 0.000001000.00000 119 D42 0.02987 -0.03158 0.000001000.00000 120 D43 -0.02695 0.00640 0.000001000.00000 121 D44 -0.01649 -0.00587 0.000001000.00000 122 D45 -0.02452 -0.00506 0.000001000.00000 123 D46 0.01149 -0.01215 0.000001000.00000 124 D47 -0.00637 0.00625 0.000001000.00000 125 D48 0.00520 0.00987 0.000001000.00000 126 D49 0.03474 -0.01463 0.000001000.00000 127 D50 0.01687 0.00378 0.000001000.00000 128 D51 0.02845 0.00740 0.000001000.00000 129 D52 0.01622 -0.00483 0.000001000.00000 130 D53 -0.00165 0.01357 0.000001000.00000 131 D54 0.00993 0.01719 0.000001000.00000 132 D55 0.02877 0.01300 0.000001000.00000 133 D56 0.01703 0.02544 0.000001000.00000 134 D57 0.02663 0.02458 0.000001000.00000 135 D58 0.04202 0.00447 0.000001000.00000 136 D59 0.03028 0.01691 0.000001000.00000 137 D60 0.03988 0.01605 0.000001000.00000 138 D61 0.03175 0.00606 0.000001000.00000 139 D62 0.02001 0.01850 0.000001000.00000 140 D63 0.02961 0.01764 0.000001000.00000 141 D64 0.06298 -0.07884 0.000001000.00000 142 D65 -0.00211 -0.01142 0.000001000.00000 143 D66 -0.11436 0.15102 0.000001000.00000 144 D67 0.04435 -0.01305 0.000001000.00000 145 D68 0.12818 -0.10800 0.000001000.00000 146 D69 0.01593 0.05444 0.000001000.00000 147 D70 0.17464 -0.10963 0.000001000.00000 148 D71 -0.05050 0.01887 0.000001000.00000 149 D72 -0.16275 0.18131 0.000001000.00000 150 D73 -0.00404 0.01724 0.000001000.00000 151 D74 -0.03187 -0.03269 0.000001000.00000 152 D75 -0.03508 -0.03223 0.000001000.00000 153 D76 -0.17377 0.09476 0.000001000.00000 154 D77 -0.17698 0.09521 0.000001000.00000 155 D78 0.00331 -0.03736 0.000001000.00000 156 D79 0.00010 -0.03691 0.000001000.00000 157 D80 0.08385 -0.13228 0.000001000.00000 158 D81 -0.09260 0.05717 0.000001000.00000 159 D82 0.04217 -0.02289 0.000001000.00000 160 D83 0.03502 -0.02398 0.000001000.00000 161 D84 0.00669 0.00784 0.000001000.00000 162 D85 -0.00046 0.00675 0.000001000.00000 163 D86 0.17334 -0.17032 0.000001000.00000 164 D87 0.16619 -0.17141 0.000001000.00000 165 D88 0.00419 0.04168 0.000001000.00000 166 D89 0.00164 0.04201 0.000001000.00000 167 D90 -0.00640 -0.03136 0.000001000.00000 168 D91 -0.00076 -0.03050 0.000001000.00000 RFO step: Lambda0=1.507839752D-04 Lambda=-1.43236679D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02860736 RMS(Int)= 0.00047285 Iteration 2 RMS(Cart)= 0.00052768 RMS(Int)= 0.00025555 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63161 -0.00010 0.00000 0.00487 0.00495 2.63656 R2 2.65016 -0.00236 0.00000 -0.01371 -0.01365 2.63651 R3 2.07757 -0.00016 0.00000 -0.00016 -0.00016 2.07742 R4 2.81768 -0.00036 0.00000 0.00037 0.00032 2.81800 R5 2.08569 0.00006 0.00000 -0.00071 -0.00078 2.08491 R6 4.09061 0.00061 0.00000 -0.04695 -0.04712 4.04349 R7 2.63639 -0.00535 0.00000 -0.00758 -0.00760 2.62879 R8 2.80890 0.00305 0.00000 0.00667 0.00659 2.81550 R9 2.08272 -0.00022 0.00000 0.00037 0.00037 2.08309 R10 4.15212 0.00198 0.00000 -0.01825 -0.01817 4.13396 R11 2.07707 -0.00004 0.00000 0.00107 0.00107 2.07814 R12 2.12331 0.00028 0.00000 0.00030 0.00030 2.12361 R13 2.12789 0.00000 0.00000 0.00063 0.00063 2.12852 R14 2.87661 -0.00061 0.00000 0.00036 0.00021 2.87682 R15 2.12574 -0.00073 0.00000 -0.00173 -0.00173 2.12401 R16 2.12844 0.00009 0.00000 -0.00033 -0.00033 2.12811 R17 4.93837 -0.00124 0.00000 -0.04130 -0.04111 4.89725 R18 2.06306 0.00024 0.00000 0.00133 0.00133 2.06439 R19 2.65483 0.00113 0.00000 0.01767 0.01780 2.67263 R20 2.81023 0.00022 0.00000 -0.00210 -0.00216 2.80806 R21 2.06741 -0.00043 0.00000 0.00216 0.00205 2.06945 R22 2.81462 0.00006 0.00000 0.00146 0.00155 2.81617 R23 2.30684 -0.00074 0.00000 -0.00017 -0.00017 2.30668 R24 2.66837 -0.00112 0.00000 -0.00382 -0.00390 2.66447 R25 2.66443 -0.00043 0.00000 -0.00409 -0.00407 2.66036 R26 2.30638 -0.00101 0.00000 0.00002 0.00002 2.30640 A1 2.05717 0.00039 0.00000 0.00050 0.00037 2.05754 A2 2.11103 0.00000 0.00000 -0.00143 -0.00137 2.10966 A3 2.10202 -0.00035 0.00000 0.00156 0.00162 2.10363 A4 2.08506 -0.00078 0.00000 -0.00342 -0.00315 2.08191 A5 2.09669 0.00152 0.00000 0.01793 0.01746 2.11415 A6 1.62200 -0.00161 0.00000 -0.02642 -0.02631 1.59568 A7 2.01168 -0.00043 0.00000 -0.00944 -0.00925 2.00243 A8 1.74920 0.00174 0.00000 0.03964 0.03961 1.78880 A9 1.74117 -0.00075 0.00000 -0.02300 -0.02278 1.71839 A10 2.09277 0.00035 0.00000 0.00492 0.00531 2.09808 A11 2.11964 -0.00102 0.00000 -0.03107 -0.03059 2.08905 A12 1.66244 -0.00178 0.00000 -0.04713 -0.04714 1.61530 A13 2.01187 0.00060 0.00000 0.02080 0.01980 2.03167 A14 1.69203 0.00160 0.00000 0.03319 0.03290 1.72493 A15 1.67943 0.00046 0.00000 0.03124 0.03024 1.70966 A16 2.06131 0.00122 0.00000 0.00385 0.00358 2.06489 A17 2.09776 -0.00042 0.00000 0.00194 0.00200 2.09976 A18 2.10891 -0.00065 0.00000 -0.00284 -0.00278 2.10613 A19 1.93099 -0.00069 0.00000 -0.00633 -0.00631 1.92468 A20 1.87147 -0.00029 0.00000 -0.00431 -0.00428 1.86719 A21 1.97989 0.00077 0.00000 0.00304 0.00291 1.98280 A22 1.85106 0.00043 0.00000 0.00794 0.00792 1.85899 A23 1.91499 0.00049 0.00000 0.00724 0.00728 1.92227 A24 1.91044 -0.00077 0.00000 -0.00761 -0.00756 1.90288 A25 1.98252 -0.00141 0.00000 -0.00634 -0.00647 1.97604 A26 1.92039 0.00096 0.00000 0.00477 0.00481 1.92520 A27 1.87127 0.00079 0.00000 0.00681 0.00685 1.87811 A28 1.92253 0.00012 0.00000 -0.00020 -0.00017 1.92236 A29 1.90401 0.00028 0.00000 0.00222 0.00230 1.90631 A30 1.85823 -0.00069 0.00000 -0.00723 -0.00727 1.85096 A31 1.22102 0.00054 0.00000 0.01916 0.01893 1.23995 A32 1.50788 0.00038 0.00000 0.05912 0.05907 1.56695 A33 1.84983 -0.00005 0.00000 0.01376 0.01358 1.86341 A34 1.79715 0.00001 0.00000 -0.04797 -0.04796 1.74919 A35 2.20608 0.00010 0.00000 -0.00401 -0.00540 2.20068 A36 2.11125 -0.00033 0.00000 -0.01428 -0.01368 2.09757 A37 1.86619 0.00004 0.00000 0.00217 0.00228 1.86846 A38 1.89616 -0.00073 0.00000 -0.01317 -0.01344 1.88272 A39 1.61048 -0.00019 0.00000 0.02387 0.02394 1.63442 A40 1.70706 0.00037 0.00000 -0.02586 -0.02611 1.68096 A41 2.18003 0.00046 0.00000 -0.00321 -0.00317 2.17686 A42 1.87376 -0.00088 0.00000 -0.01129 -0.01153 1.86222 A43 2.09090 0.00080 0.00000 0.02200 0.02215 2.11305 A44 1.33928 0.00026 0.00000 -0.02230 -0.02230 1.31698 A45 2.35512 0.00012 0.00000 0.00048 0.00054 2.35566 A46 1.90303 0.00013 0.00000 0.00164 0.00153 1.90456 A47 2.02502 -0.00025 0.00000 -0.00213 -0.00208 2.02294 A48 1.89745 0.00058 0.00000 0.00832 0.00845 1.90590 A49 2.35524 -0.00006 0.00000 -0.00471 -0.00477 2.35047 A50 2.03050 -0.00052 0.00000 -0.00362 -0.00368 2.02682 A51 1.88410 0.00014 0.00000 -0.00067 -0.00072 1.88338 D1 -0.61285 0.00035 0.00000 -0.00142 -0.00144 -0.61429 D2 2.99195 -0.00029 0.00000 -0.01124 -0.01156 2.98039 D3 1.19314 0.00128 0.00000 0.02840 0.02846 1.22160 D4 2.70037 0.00014 0.00000 -0.00578 -0.00572 2.69465 D5 0.02199 -0.00049 0.00000 -0.01560 -0.01584 0.00615 D6 -1.77682 0.00107 0.00000 0.02403 0.02418 -1.75264 D7 0.00164 0.00047 0.00000 0.00296 0.00302 0.00466 D8 -2.95506 -0.00039 0.00000 -0.01452 -0.01446 -2.96952 D9 2.97253 0.00070 0.00000 0.00699 0.00698 2.97951 D10 0.01583 -0.00016 0.00000 -0.01048 -0.01051 0.00532 D11 2.76552 -0.00068 0.00000 0.01147 0.01149 2.77701 D12 -1.50653 -0.00068 0.00000 0.01519 0.01524 -1.49129 D13 0.60481 -0.00137 0.00000 0.00456 0.00461 0.60943 D14 -0.81758 0.00044 0.00000 0.02779 0.02776 -0.78982 D15 1.19355 0.00043 0.00000 0.03151 0.03151 1.22506 D16 -2.97829 -0.00025 0.00000 0.02087 0.02088 -2.95741 D17 1.03241 0.00039 0.00000 0.01976 0.01974 1.05215 D18 3.04354 0.00038 0.00000 0.02348 0.02348 3.06703 D19 -1.12830 -0.00031 0.00000 0.01284 0.01286 -1.11544 D20 -1.34746 0.00189 0.00000 0.04074 0.04116 -1.30629 D21 2.23881 0.00140 0.00000 0.03017 0.03033 2.26914 D22 -1.11993 0.00091 0.00000 0.00739 0.00789 -1.11204 D23 1.11680 0.00109 0.00000 0.01069 0.01105 1.12785 D24 -3.06336 0.00191 0.00000 0.03414 0.03425 -3.02911 D25 0.98572 0.00001 0.00000 0.00413 0.00436 0.99008 D26 -3.06073 0.00020 0.00000 0.00742 0.00752 -3.05321 D27 -0.95771 0.00102 0.00000 0.03088 0.03072 -0.92699 D28 3.04696 -0.00016 0.00000 -0.00112 -0.00115 3.04581 D29 -0.99950 0.00003 0.00000 0.00217 0.00201 -0.99749 D30 1.10353 0.00085 0.00000 0.02563 0.02521 1.12874 D31 0.59435 -0.00039 0.00000 -0.00554 -0.00560 0.58874 D32 -2.73337 0.00050 0.00000 0.01258 0.01248 -2.72089 D33 -2.92629 -0.00047 0.00000 -0.01758 -0.01773 -2.94402 D34 0.02918 0.00042 0.00000 0.00054 0.00035 0.02953 D35 -1.17063 -0.00127 0.00000 -0.01698 -0.01662 -1.18725 D36 1.78484 -0.00038 0.00000 0.00115 0.00146 1.78630 D37 -0.55193 0.00004 0.00000 0.01071 0.01065 -0.54127 D38 -2.71632 0.00018 0.00000 0.01193 0.01192 -2.70439 D39 1.55284 0.00007 0.00000 0.01428 0.01424 1.56708 D40 2.94627 0.00045 0.00000 0.03270 0.03283 2.97909 D41 0.78188 0.00059 0.00000 0.03393 0.03410 0.81598 D42 -1.23215 0.00048 0.00000 0.03628 0.03641 -1.19574 D43 1.19622 -0.00100 0.00000 -0.02347 -0.02365 1.17258 D44 -0.96817 -0.00086 0.00000 -0.02224 -0.02238 -0.99054 D45 -2.98219 -0.00097 0.00000 -0.01990 -0.02006 -3.00226 D46 -1.27490 0.00052 0.00000 0.01573 0.01492 -1.25998 D47 0.93996 0.00074 0.00000 0.03179 0.03202 0.97199 D48 2.89703 0.00078 0.00000 0.01987 0.02000 2.91703 D49 2.89579 0.00022 0.00000 0.01401 0.01369 2.90948 D50 -1.17253 0.00044 0.00000 0.03007 0.03079 -1.14174 D51 0.78454 0.00048 0.00000 0.01815 0.01877 0.80330 D52 0.86281 -0.00077 0.00000 -0.01929 -0.02041 0.84240 D53 3.07767 -0.00055 0.00000 -0.00323 -0.00330 3.07437 D54 -1.24844 -0.00052 0.00000 -0.01515 -0.01533 -1.26377 D55 -0.03202 0.00042 0.00000 -0.01052 -0.01052 -0.04254 D56 2.13121 0.00073 0.00000 -0.00906 -0.00908 2.12213 D57 -2.11823 0.00012 0.00000 -0.01662 -0.01661 -2.13485 D58 -2.20143 0.00038 0.00000 -0.01001 -0.01001 -2.21143 D59 -0.03820 0.00069 0.00000 -0.00855 -0.00856 -0.04676 D60 1.99554 0.00008 0.00000 -0.01611 -0.01610 1.97944 D61 2.05725 0.00001 0.00000 -0.01934 -0.01934 2.03791 D62 -2.06271 0.00033 0.00000 -0.01788 -0.01790 -2.08061 D63 -0.02897 -0.00028 0.00000 -0.02543 -0.02543 -0.05440 D64 -0.84869 -0.00030 0.00000 0.00367 0.00372 -0.84496 D65 0.09914 -0.00021 0.00000 -0.02012 -0.02030 0.07884 D66 -1.76217 0.00039 0.00000 -0.03944 -0.03947 -1.80164 D67 1.92847 -0.00048 0.00000 -0.05973 -0.05976 1.86871 D68 1.80027 0.00029 0.00000 0.06599 0.06568 1.86595 D69 -0.06104 0.00089 0.00000 0.04668 0.04651 -0.01454 D70 -2.65359 0.00002 0.00000 0.02638 0.02622 -2.62737 D71 -1.80924 -0.00022 0.00000 0.02704 0.02695 -1.78229 D72 2.61263 0.00038 0.00000 0.00772 0.00778 2.62041 D73 0.02009 -0.00048 0.00000 -0.01257 -0.01251 0.00758 D74 1.18941 0.00035 0.00000 0.02528 0.02527 1.21467 D75 -1.95719 0.00035 0.00000 0.02196 0.02188 -1.93531 D76 -0.44437 -0.00002 0.00000 -0.01210 -0.01226 -0.45664 D77 2.69221 -0.00002 0.00000 -0.01542 -0.01565 2.67657 D78 3.13439 0.00032 0.00000 0.02130 0.02139 -3.12740 D79 -0.01221 0.00032 0.00000 0.01798 0.01801 0.00580 D80 2.36979 -0.00078 0.00000 0.00694 0.00674 2.37653 D81 -1.38320 -0.00030 0.00000 0.01889 0.01878 -1.36442 D82 1.93989 -0.00041 0.00000 -0.02451 -0.02426 1.91563 D83 -1.20025 -0.00051 0.00000 -0.02264 -0.02238 -1.22263 D84 -0.02167 0.00049 0.00000 0.00310 0.00302 -0.01865 D85 3.12137 0.00038 0.00000 0.00497 0.00490 3.12627 D86 -2.64750 -0.00024 0.00000 -0.00729 -0.00747 -2.65497 D87 0.49554 -0.00034 0.00000 -0.00542 -0.00558 0.48996 D88 -0.00142 -0.00002 0.00000 -0.01605 -0.01610 -0.01751 D89 3.13623 -0.00001 0.00000 -0.01866 -0.01875 3.11748 D90 0.01387 -0.00027 0.00000 0.00836 0.00842 0.02229 D91 -3.12886 -0.00019 0.00000 0.00688 0.00692 -3.12194 Item Value Threshold Converged? Maximum Force 0.005355 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.103949 0.001800 NO RMS Displacement 0.028660 0.001200 NO Predicted change in Energy=-6.848091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.724578 -0.046245 -0.012093 2 6 0 -3.572311 0.799936 1.086722 3 6 0 -2.473707 -1.671094 1.219856 4 6 0 -3.154490 -1.317632 0.059360 5 6 0 -3.575020 0.219438 2.460314 6 1 0 -3.078641 0.923731 3.181719 7 1 0 -4.651676 0.138736 2.781238 8 6 0 -2.928328 -1.156301 2.542013 9 1 0 -2.071546 -1.138678 3.269297 10 1 0 -3.673340 -1.892215 2.956260 11 1 0 -1.858685 -2.585772 1.235035 12 1 0 -3.866423 1.861984 1.033881 13 6 0 -0.870030 -0.234280 0.833386 14 1 0 -0.502158 -0.868998 0.023942 15 6 0 -1.483188 1.031680 0.686366 16 1 0 -1.651301 1.535975 -0.271072 17 1 0 -3.107788 -1.955942 -0.834917 18 1 0 -4.136844 0.328441 -0.959803 19 6 0 -0.188859 -0.237873 2.154022 20 6 0 -1.165256 1.807120 1.918625 21 8 0 0.486932 -1.043474 2.773922 22 8 0 -0.400318 1.004572 2.786202 23 8 0 -1.419519 2.933840 2.312911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395207 0.000000 3 C 2.392178 2.707517 0.000000 4 C 1.395181 2.390427 1.391098 0.000000 5 C 2.491134 1.491221 2.515102 2.881668 0.000000 6 H 3.399783 2.155933 3.308772 3.844293 1.123764 7 H 2.948971 2.115089 3.233721 3.430917 1.126364 8 C 2.896497 2.521795 1.489896 2.498148 1.522348 9 H 3.833203 3.282401 2.155321 3.392416 2.181597 10 H 3.495905 3.279185 2.122054 2.998563 2.171338 11 H 3.389112 3.797569 1.102323 2.160903 3.509461 12 H 2.180715 1.103286 3.802222 3.400956 2.194900 13 C 2.983058 2.904497 2.187595 2.644149 3.189000 14 H 3.325991 3.652490 2.441429 2.690241 4.069776 15 C 2.583330 2.139725 2.927581 2.950535 2.860487 16 H 2.620871 2.464881 3.631048 3.242196 3.590882 17 H 2.168965 3.391657 2.169167 1.099705 3.976069 18 H 1.099322 2.174689 3.393388 2.171007 3.467669 19 C 4.150914 3.696474 2.854351 3.787936 3.430602 20 C 3.703074 2.738685 3.781309 4.144635 2.936174 21 O 5.147151 4.766787 3.402119 4.550161 4.265296 22 O 4.470501 3.604393 3.729822 4.518159 3.286543 23 O 4.427171 3.269801 4.848866 5.115040 3.469277 6 7 8 9 10 6 H 0.000000 7 H 1.803065 0.000000 8 C 2.181365 2.168935 0.000000 9 H 2.296833 2.920113 1.123978 0.000000 10 H 2.886875 2.261092 1.126149 1.797652 0.000000 11 H 4.194577 4.196961 2.212625 2.505516 2.595497 12 H 2.472677 2.576716 3.502076 4.150017 4.222183 13 C 3.425437 4.270143 2.829509 2.862733 3.887658 14 H 4.452381 5.082983 3.508493 3.614973 4.438677 15 C 2.963766 3.901943 3.212338 3.424639 4.300970 16 H 3.786015 4.502347 4.097877 4.456970 5.124139 17 H 4.942340 4.455092 3.474951 4.311181 3.833658 18 H 4.315828 3.781062 3.990951 4.929826 4.525671 19 C 3.279683 4.522385 2.915259 2.366389 3.939802 20 C 2.456995 3.960143 3.504126 3.365027 4.588273 21 O 4.092616 5.272852 3.424984 2.607733 4.249879 22 O 2.708575 4.338634 3.334642 2.760417 4.374124 23 O 2.747372 4.298695 4.365575 4.233819 5.365110 11 12 13 14 15 11 H 0.000000 12 H 4.884057 0.000000 13 C 2.582300 3.662362 0.000000 14 H 2.500846 4.449328 1.092426 0.000000 15 C 3.678042 2.547544 1.414296 2.239152 0.000000 16 H 4.393195 2.591516 2.228006 2.681689 1.095108 17 H 2.498328 4.317927 3.279468 2.950999 3.725521 18 H 4.301159 2.529755 3.768854 3.951274 3.200986 19 C 3.024150 4.380479 1.485964 2.243594 2.332610 20 C 4.499516 2.842901 2.330712 3.345314 1.490252 21 O 3.201371 5.515536 2.502363 2.927649 3.541967 22 O 4.174149 3.977395 2.359847 3.339268 2.362764 23 O 5.640993 2.961779 3.539480 4.532384 2.503581 16 17 18 19 20 16 H 0.000000 17 H 3.825278 0.000000 18 H 2.847879 2.508577 0.000000 19 C 3.341609 4.517262 5.059961 0.000000 20 C 2.259321 5.051342 4.393424 2.278324 0.000000 21 O 4.527425 5.174778 6.099358 1.220640 3.403990 22 O 3.345784 5.404399 5.333980 1.409977 1.407801 23 O 2.946985 6.055496 4.988248 3.405809 1.220495 21 22 23 21 O 0.000000 22 O 2.232007 0.000000 23 O 4.434649 2.232678 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 2.251063 -0.788509 -0.627170 2 6 0 1.280745 -1.357924 0.197966 3 6 0 1.425307 1.343061 0.077848 4 6 0 2.320335 0.603602 -0.688492 5 6 0 0.927271 -0.684287 1.480545 6 1 0 -0.085795 -1.021347 1.831163 7 1 0 1.667235 -1.037826 2.252659 8 6 0 0.976847 0.835369 1.404846 9 1 0 -0.025657 1.269028 1.669901 10 1 0 1.697801 1.221854 2.178840 11 1 0 1.329999 2.428426 -0.089532 12 1 0 1.076632 -2.441909 0.174389 13 6 0 -0.285988 0.699968 -1.123598 14 1 0 0.056169 1.335601 -1.943533 15 6 0 -0.285684 -0.714261 -1.109866 16 1 0 0.051348 -1.346078 -1.938406 17 1 0 2.954087 1.095103 -1.440913 18 1 0 2.831809 -1.407833 -1.325510 19 6 0 -1.403140 1.144045 -0.250182 20 6 0 -1.414645 -1.134180 -0.232390 21 8 0 -1.860302 2.225763 0.082763 22 8 0 -2.052572 0.010918 0.281132 23 8 0 -1.875412 -2.208722 0.117843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2163201 0.8927421 0.6841251 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3600701011 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.498179144403E-01 A.U. after 14 cycles Convg = 0.9382D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001614156 -0.001604519 -0.002163182 2 6 -0.000034529 0.002094421 0.001057953 3 6 0.004522667 0.000168958 0.002597409 4 6 -0.002659778 0.000700013 -0.003931818 5 6 0.000618526 -0.000827551 0.000150575 6 1 0.000428601 -0.000139266 -0.000174908 7 1 0.000129493 0.000271941 0.000292954 8 6 -0.000357203 -0.000242824 -0.000821033 9 1 -0.000287575 -0.000202120 0.000268826 10 1 -0.000093978 0.000019286 -0.000359988 11 1 0.000339180 0.000203484 0.001329889 12 1 0.000757143 -0.000071107 -0.001725959 13 6 -0.002406544 -0.001292945 0.000194014 14 1 -0.000756058 0.000113631 -0.000046102 15 6 0.001608813 -0.000607182 0.002693414 16 1 -0.001368711 0.000144055 0.002286815 17 1 -0.000176477 -0.000119622 -0.000031122 18 1 -0.000012309 0.000107042 -0.000068984 19 6 0.001106489 0.000054775 -0.000765070 20 6 0.000157289 0.000809435 -0.001421745 21 8 0.000248633 -0.000489849 0.000244559 22 8 0.000047973 0.000218378 0.000229548 23 8 -0.000197489 0.000691567 0.000163953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004522667 RMS 0.001232443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004759535 RMS 0.000588264 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 9 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05149 0.00057 0.00400 0.00676 0.00762 Eigenvalues --- 0.00995 0.01033 0.01378 0.01556 0.01768 Eigenvalues --- 0.01919 0.02063 0.02221 0.02430 0.02829 Eigenvalues --- 0.02917 0.03121 0.03280 0.03364 0.03540 Eigenvalues --- 0.03627 0.03706 0.03824 0.04168 0.04434 Eigenvalues --- 0.05860 0.06941 0.07337 0.07666 0.07746 Eigenvalues --- 0.08290 0.10762 0.11106 0.11256 0.11640 Eigenvalues --- 0.12418 0.14271 0.15456 0.16709 0.22227 Eigenvalues --- 0.27864 0.28188 0.29312 0.30403 0.31447 Eigenvalues --- 0.31788 0.31894 0.33610 0.34120 0.35204 Eigenvalues --- 0.35384 0.36510 0.36798 0.37424 0.39066 Eigenvalues --- 0.39591 0.42530 0.47461 0.51668 0.59840 Eigenvalues --- 0.63797 1.19738 1.205971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D72 D86 D87 1 0.53047 0.50364 0.16834 -0.15381 -0.15305 D66 D80 A44 D68 A39 1 0.13520 -0.12953 0.12709 -0.12618 -0.12546 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05270 -0.09745 -0.00126 -0.05149 2 R2 -0.02507 0.08437 -0.00075 0.00057 3 R3 -0.00289 0.00088 -0.00052 0.00400 4 R4 0.02102 -0.00787 -0.00026 0.00676 5 R5 0.01084 -0.00790 0.00003 0.00762 6 R6 -0.33833 0.50364 0.00002 0.00995 7 R7 0.06230 -0.09401 -0.00079 0.01033 8 R8 0.01758 0.00382 0.00024 0.01378 9 R9 0.00747 -0.00207 0.00060 0.01556 10 R10 -0.54147 0.53047 0.00019 0.01768 11 R11 -0.00303 0.00052 -0.00029 0.01919 12 R12 -0.00139 -0.00080 -0.00064 0.02063 13 R13 -0.00329 -0.00014 -0.00052 0.02221 14 R14 -0.00312 0.00849 0.00112 0.02430 15 R15 -0.00173 -0.00250 -0.00137 0.02829 16 R16 -0.00295 0.00011 -0.00025 0.02917 17 R17 0.04146 0.06728 -0.00007 0.03121 18 R18 0.01332 -0.00124 -0.00066 0.03280 19 R19 0.05988 -0.10826 0.00127 0.03364 20 R20 0.00873 0.01545 0.00036 0.03540 21 R21 0.01095 -0.01161 0.00011 0.03627 22 R22 0.00526 0.00830 -0.00011 0.03706 23 R23 0.00002 -0.00417 0.00015 0.03824 24 R24 0.00277 -0.00504 -0.00084 0.04168 25 R25 0.00228 0.00089 0.00221 0.04434 26 R26 0.00009 -0.00396 -0.00074 0.05860 27 A1 -0.01821 0.02030 -0.00068 0.06941 28 A2 -0.00470 0.01626 -0.00023 0.07337 29 A3 0.02812 -0.03662 -0.00029 0.07666 30 A4 -0.04227 0.03158 -0.00015 0.07746 31 A5 -0.01514 0.01340 -0.00028 0.08290 32 A6 0.04787 -0.03071 0.00040 0.10762 33 A7 -0.00756 0.01929 -0.00032 0.11106 34 A8 0.00793 -0.04113 -0.00059 0.11256 35 A9 0.09249 -0.07653 0.00107 0.11640 36 A10 -0.04971 0.01863 -0.00054 0.12418 37 A11 -0.00585 0.02570 0.00062 0.14271 38 A12 0.08251 -0.04733 0.00047 0.15456 39 A13 -0.00463 -0.00423 0.00046 0.16709 40 A14 0.06068 -0.03485 -0.00081 0.22227 41 A15 0.01368 -0.02200 -0.00159 0.27864 42 A16 -0.01161 0.01360 -0.00096 0.28188 43 A17 0.02412 -0.03180 -0.00031 0.29312 44 A18 -0.00733 0.01841 0.00047 0.30403 45 A19 -0.00490 -0.00074 0.00037 0.31447 46 A20 0.00553 -0.00469 -0.00006 0.31788 47 A21 -0.00848 0.01216 0.00005 0.31894 48 A22 0.00561 -0.00056 0.00069 0.33610 49 A23 -0.00126 -0.00004 0.00010 0.34120 50 A24 0.00479 -0.00718 -0.00162 0.35204 51 A25 -0.01113 0.01387 0.00005 0.35384 52 A26 -0.00309 0.00126 -0.00037 0.36510 53 A27 0.00388 -0.01390 0.00092 0.36798 54 A28 0.00017 0.00211 -0.00080 0.37424 55 A29 0.00496 -0.01161 -0.00087 0.39066 56 A30 0.00660 0.00728 -0.00068 0.39591 57 A31 -0.08298 0.07746 -0.00024 0.42530 58 A32 0.09422 -0.09568 -0.00005 0.47461 59 A33 0.01880 -0.00375 0.00434 0.51668 60 A34 0.04851 -0.03429 0.00228 0.59840 61 A35 -0.05476 0.04645 0.00173 0.63797 62 A36 -0.01788 0.00691 0.00012 1.19738 63 A37 -0.01164 0.01690 0.00102 1.20597 64 A38 0.02380 -0.02846 0.000001000.00000 65 A39 0.09174 -0.12546 0.000001000.00000 66 A40 0.04248 0.00942 0.000001000.00000 67 A41 -0.06224 0.06821 0.000001000.00000 68 A42 -0.00384 0.01303 0.000001000.00000 69 A43 -0.02069 0.00116 0.000001000.00000 70 A44 -0.08789 0.12709 0.000001000.00000 71 A45 -0.00441 0.00017 0.000001000.00000 72 A46 0.00357 -0.01092 0.000001000.00000 73 A47 0.00083 0.01078 0.000001000.00000 74 A48 0.00050 -0.00709 0.000001000.00000 75 A49 -0.00204 0.00295 0.000001000.00000 76 A50 0.00156 0.00414 0.000001000.00000 77 A51 0.01161 -0.01098 0.000001000.00000 78 D1 -0.12689 0.11136 0.000001000.00000 79 D2 0.03929 -0.05599 0.000001000.00000 80 D3 -0.09707 0.05121 0.000001000.00000 81 D4 -0.16458 0.11529 0.000001000.00000 82 D5 0.00160 -0.05206 0.000001000.00000 83 D6 -0.13476 0.05514 0.000001000.00000 84 D7 0.00711 -0.00903 0.000001000.00000 85 D8 -0.02678 -0.01233 0.000001000.00000 86 D9 0.04140 -0.00767 0.000001000.00000 87 D10 0.00750 -0.01097 0.000001000.00000 88 D11 0.09217 -0.10807 0.000001000.00000 89 D12 0.09935 -0.11171 0.000001000.00000 90 D13 0.10395 -0.11648 0.000001000.00000 91 D14 -0.06497 0.04723 0.000001000.00000 92 D15 -0.05779 0.04360 0.000001000.00000 93 D16 -0.05318 0.03882 0.000001000.00000 94 D17 0.04368 -0.05666 0.000001000.00000 95 D18 0.05086 -0.06030 0.000001000.00000 96 D19 0.05547 -0.06507 0.000001000.00000 97 D20 -0.10195 0.06103 0.000001000.00000 98 D21 0.06555 -0.10230 0.000001000.00000 99 D22 0.01688 0.01028 0.000001000.00000 100 D23 -0.00144 0.01807 0.000001000.00000 101 D24 -0.00080 -0.00069 0.000001000.00000 102 D25 -0.01266 0.02813 0.000001000.00000 103 D26 -0.03099 0.03591 0.000001000.00000 104 D27 -0.03035 0.01716 0.000001000.00000 105 D28 0.01196 0.01177 0.000001000.00000 106 D29 -0.00636 0.01955 0.000001000.00000 107 D30 -0.00572 0.00080 0.000001000.00000 108 D31 0.13363 -0.09143 0.000001000.00000 109 D32 0.17079 -0.09312 0.000001000.00000 110 D33 -0.04242 0.02429 0.000001000.00000 111 D34 -0.00526 0.02260 0.000001000.00000 112 D35 0.02114 -0.02520 0.000001000.00000 113 D36 0.05830 -0.02689 0.000001000.00000 114 D37 -0.14674 0.07986 0.000001000.00000 115 D38 -0.13642 0.06593 0.000001000.00000 116 D39 -0.14481 0.06438 0.000001000.00000 117 D40 0.02356 -0.03848 0.000001000.00000 118 D41 0.03388 -0.05241 0.000001000.00000 119 D42 0.02549 -0.05395 0.000001000.00000 120 D43 -0.02413 0.00711 0.000001000.00000 121 D44 -0.01382 -0.00681 0.000001000.00000 122 D45 -0.02220 -0.00836 0.000001000.00000 123 D46 0.00726 -0.00209 0.000001000.00000 124 D47 -0.01130 0.01048 0.000001000.00000 125 D48 0.00102 0.01422 0.000001000.00000 126 D49 0.03206 -0.00619 0.000001000.00000 127 D50 0.01349 0.00638 0.000001000.00000 128 D51 0.02581 0.01011 0.000001000.00000 129 D52 0.01867 0.01223 0.000001000.00000 130 D53 0.00011 0.02480 0.000001000.00000 131 D54 0.01243 0.02853 0.000001000.00000 132 D55 0.03039 0.02147 0.000001000.00000 133 D56 0.01833 0.03490 0.000001000.00000 134 D57 0.02926 0.03816 0.000001000.00000 135 D58 0.04413 0.01346 0.000001000.00000 136 D59 0.03206 0.02689 0.000001000.00000 137 D60 0.04299 0.03015 0.000001000.00000 138 D61 0.03528 0.01834 0.000001000.00000 139 D62 0.02322 0.03176 0.000001000.00000 140 D63 0.03415 0.03503 0.000001000.00000 141 D64 0.06347 -0.06535 0.000001000.00000 142 D65 0.00037 -0.01829 0.000001000.00000 143 D66 -0.10742 0.13520 0.000001000.00000 144 D67 0.05531 -0.01338 0.000001000.00000 145 D68 0.11466 -0.12618 0.000001000.00000 146 D69 0.00687 0.02731 0.000001000.00000 147 D70 0.16960 -0.12127 0.000001000.00000 148 D71 -0.05705 0.01486 0.000001000.00000 149 D72 -0.16484 0.16834 0.000001000.00000 150 D73 -0.00211 0.01977 0.000001000.00000 151 D74 -0.03695 -0.03688 0.000001000.00000 152 D75 -0.03931 -0.03352 0.000001000.00000 153 D76 -0.17322 0.09517 0.000001000.00000 154 D77 -0.17557 0.09853 0.000001000.00000 155 D78 -0.00070 -0.04938 0.000001000.00000 156 D79 -0.00306 -0.04602 0.000001000.00000 157 D80 0.08275 -0.12953 0.000001000.00000 158 D81 -0.09981 0.04640 0.000001000.00000 159 D82 0.04663 -0.01137 0.000001000.00000 160 D83 0.03867 -0.01060 0.000001000.00000 161 D84 0.00664 0.01262 0.000001000.00000 162 D85 -0.00131 0.01339 0.000001000.00000 163 D86 0.17769 -0.15381 0.000001000.00000 164 D87 0.16973 -0.15305 0.000001000.00000 165 D88 0.00707 0.05400 0.000001000.00000 166 D89 0.00519 0.05661 0.000001000.00000 167 D90 -0.00835 -0.04175 0.000001000.00000 168 D91 -0.00205 -0.04235 0.000001000.00000 RFO step: Lambda0=3.063589348D-05 Lambda=-9.73031620D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05797510 RMS(Int)= 0.00139219 Iteration 2 RMS(Cart)= 0.00168614 RMS(Int)= 0.00053250 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00053249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63656 0.00278 0.00000 0.00124 0.00137 2.63793 R2 2.63651 -0.00015 0.00000 0.00752 0.00762 2.64413 R3 2.07742 0.00010 0.00000 -0.00022 -0.00022 2.07720 R4 2.81800 0.00058 0.00000 -0.00126 -0.00131 2.81669 R5 2.08491 0.00021 0.00000 -0.00325 -0.00315 2.08176 R6 4.04349 0.00017 0.00000 0.04808 0.04692 4.09042 R7 2.62879 0.00476 0.00000 0.00790 0.00787 2.63666 R8 2.81550 -0.00079 0.00000 -0.00278 -0.00258 2.81291 R9 2.08309 0.00004 0.00000 0.00015 0.00015 2.08323 R10 4.13396 -0.00136 0.00000 -0.03211 -0.03200 4.10196 R11 2.07814 0.00009 0.00000 -0.00022 -0.00022 2.07792 R12 2.12361 -0.00001 0.00000 -0.00104 -0.00104 2.12256 R13 2.12852 -0.00006 0.00000 0.00064 0.00064 2.12916 R14 2.87682 0.00000 0.00000 -0.00207 -0.00187 2.87495 R15 2.12401 -0.00005 0.00000 0.00029 0.00029 2.12430 R16 2.12811 -0.00008 0.00000 -0.00033 -0.00033 2.12778 R17 4.89725 -0.00126 0.00000 -0.17772 -0.17728 4.71998 R18 2.06439 -0.00029 0.00000 -0.00053 -0.00053 2.06386 R19 2.67263 0.00018 0.00000 -0.01148 -0.01178 2.66085 R20 2.80806 0.00025 0.00000 0.00466 0.00452 2.81258 R21 2.06945 -0.00093 0.00000 -0.00573 -0.00511 2.06435 R22 2.81617 -0.00038 0.00000 -0.00298 -0.00284 2.81333 R23 2.30668 0.00059 0.00000 -0.00013 -0.00013 2.30654 R24 2.66447 0.00063 0.00000 0.00258 0.00251 2.66698 R25 2.66036 0.00035 0.00000 0.00284 0.00293 2.66329 R26 2.30640 0.00073 0.00000 0.00020 0.00020 2.30660 A1 2.05754 -0.00032 0.00000 -0.00095 -0.00106 2.05648 A2 2.10966 0.00010 0.00000 0.00047 0.00051 2.11018 A3 2.10363 0.00017 0.00000 -0.00038 -0.00038 2.10325 A4 2.08191 -0.00008 0.00000 -0.00838 -0.00828 2.07363 A5 2.11415 -0.00065 0.00000 -0.00881 -0.00852 2.10563 A6 1.59568 0.00076 0.00000 0.01646 0.01538 1.61106 A7 2.00243 0.00074 0.00000 0.02574 0.02539 2.02782 A8 1.78880 -0.00096 0.00000 -0.02721 -0.02666 1.76214 A9 1.71839 0.00008 0.00000 -0.01164 -0.01134 1.70705 A10 2.09808 -0.00024 0.00000 -0.00284 -0.00287 2.09521 A11 2.08905 0.00040 0.00000 0.00623 0.00629 2.09534 A12 1.61530 0.00050 0.00000 -0.00055 -0.00113 1.61418 A13 2.03167 -0.00027 0.00000 -0.00716 -0.00719 2.02448 A14 1.72493 -0.00026 0.00000 0.01232 0.01216 1.73709 A15 1.70966 0.00004 0.00000 -0.00148 -0.00078 1.70888 A16 2.06489 -0.00040 0.00000 0.00182 0.00155 2.06645 A17 2.09976 0.00015 0.00000 -0.00011 -0.00003 2.09973 A18 2.10613 0.00023 0.00000 -0.00117 -0.00104 2.10509 A19 1.92468 0.00004 0.00000 0.00262 0.00279 1.92747 A20 1.86719 -0.00021 0.00000 -0.00595 -0.00573 1.86146 A21 1.98280 0.00038 0.00000 0.00169 0.00105 1.98385 A22 1.85899 0.00007 0.00000 0.00408 0.00399 1.86297 A23 1.92227 -0.00042 0.00000 0.00175 0.00156 1.92383 A24 1.90288 0.00013 0.00000 -0.00435 -0.00379 1.89909 A25 1.97604 0.00032 0.00000 0.00410 0.00391 1.97995 A26 1.92520 -0.00009 0.00000 -0.00010 0.00003 1.92523 A27 1.87811 -0.00010 0.00000 0.00256 0.00256 1.88067 A28 1.92236 -0.00025 0.00000 -0.00321 -0.00351 1.91886 A29 1.90631 0.00008 0.00000 0.00043 0.00083 1.90714 A30 1.85096 0.00003 0.00000 -0.00418 -0.00421 1.84675 A31 1.23995 -0.00014 0.00000 0.03430 0.03341 1.27336 A32 1.56695 -0.00061 0.00000 0.01477 0.01556 1.58251 A33 1.86341 0.00051 0.00000 -0.00387 -0.00594 1.85747 A34 1.74919 0.00058 0.00000 -0.00086 -0.00017 1.74902 A35 2.20068 0.00016 0.00000 -0.00019 -0.00012 2.20056 A36 2.09757 -0.00002 0.00000 -0.00229 -0.00248 2.09509 A37 1.86846 -0.00033 0.00000 -0.00330 -0.00297 1.86549 A38 1.88272 0.00000 0.00000 0.01518 0.01361 1.89633 A39 1.63442 -0.00061 0.00000 -0.07277 -0.07194 1.56248 A40 1.68096 0.00068 0.00000 0.04867 0.04842 1.72938 A41 2.17686 0.00010 0.00000 0.01937 0.01908 2.19594 A42 1.86222 0.00062 0.00000 0.00901 0.00854 1.87076 A43 2.11305 -0.00074 0.00000 -0.01909 -0.01831 2.09474 A44 1.31698 0.00084 0.00000 0.09033 0.09088 1.40786 A45 2.35566 -0.00010 0.00000 -0.00167 -0.00152 2.35414 A46 1.90456 -0.00007 0.00000 -0.00064 -0.00095 1.90361 A47 2.02294 0.00017 0.00000 0.00227 0.00242 2.02536 A48 1.90590 -0.00031 0.00000 -0.00480 -0.00468 1.90122 A49 2.35047 0.00005 0.00000 0.00295 0.00288 2.35334 A50 2.02682 0.00025 0.00000 0.00187 0.00180 2.02862 A51 1.88338 0.00008 0.00000 -0.00020 -0.00029 1.88309 D1 -0.61429 -0.00006 0.00000 -0.00392 -0.00414 -0.61843 D2 2.98039 -0.00027 0.00000 -0.03203 -0.03261 2.94778 D3 1.22160 -0.00075 0.00000 -0.02730 -0.02751 1.19409 D4 2.69465 0.00020 0.00000 0.00196 0.00200 2.69665 D5 0.00615 -0.00001 0.00000 -0.02615 -0.02646 -0.02031 D6 -1.75264 -0.00049 0.00000 -0.02142 -0.02137 -1.77400 D7 0.00466 0.00001 0.00000 -0.01244 -0.01241 -0.00775 D8 -2.96952 0.00012 0.00000 -0.01589 -0.01562 -2.98514 D9 2.97951 -0.00026 0.00000 -0.01821 -0.01844 2.96106 D10 0.00532 -0.00014 0.00000 -0.02166 -0.02165 -0.01633 D11 2.77701 0.00007 0.00000 0.04130 0.04089 2.81791 D12 -1.49129 0.00006 0.00000 0.04418 0.04385 -1.44744 D13 0.60943 0.00031 0.00000 0.03570 0.03585 0.64528 D14 -0.78982 -0.00007 0.00000 0.05967 0.06008 -0.72974 D15 1.22506 -0.00008 0.00000 0.06254 0.06304 1.28810 D16 -2.95741 0.00017 0.00000 0.05407 0.05504 -2.90237 D17 1.05215 -0.00022 0.00000 0.04073 0.04101 1.09316 D18 3.06703 -0.00024 0.00000 0.04360 0.04397 3.11100 D19 -1.11544 0.00001 0.00000 0.03512 0.03597 -1.07947 D20 -1.30629 -0.00094 0.00000 -0.02190 -0.02317 -1.32947 D21 2.26914 -0.00096 0.00000 -0.04098 -0.04302 2.22612 D22 -1.11204 0.00002 0.00000 0.08505 0.08501 -1.02703 D23 1.12785 -0.00016 0.00000 0.07794 0.07814 1.20599 D24 -3.02911 -0.00091 0.00000 0.05318 0.05248 -2.97663 D25 0.99008 -0.00001 0.00000 0.07651 0.07622 1.06630 D26 -3.05321 -0.00019 0.00000 0.06940 0.06934 -2.98387 D27 -0.92699 -0.00095 0.00000 0.04464 0.04369 -0.88330 D28 3.04581 0.00053 0.00000 0.09230 0.09223 3.13804 D29 -0.99749 0.00035 0.00000 0.08519 0.08535 -0.91214 D30 1.12874 -0.00040 0.00000 0.06043 0.05970 1.18844 D31 0.58874 0.00033 0.00000 -0.00135 -0.00123 0.58752 D32 -2.72089 0.00020 0.00000 0.00222 0.00209 -2.71880 D33 -2.94402 -0.00003 0.00000 -0.01387 -0.01365 -2.95767 D34 0.02953 -0.00015 0.00000 -0.01030 -0.01033 0.01920 D35 -1.18725 0.00037 0.00000 -0.01496 -0.01427 -1.20152 D36 1.78630 0.00025 0.00000 -0.01138 -0.01095 1.77535 D37 -0.54127 -0.00050 0.00000 0.03146 0.03123 -0.51005 D38 -2.70439 -0.00035 0.00000 0.03274 0.03294 -2.67145 D39 1.56708 -0.00028 0.00000 0.03633 0.03651 1.60358 D40 2.97909 -0.00031 0.00000 0.04071 0.04028 3.01938 D41 0.81598 -0.00015 0.00000 0.04199 0.04200 0.85797 D42 -1.19574 -0.00008 0.00000 0.04558 0.04556 -1.15018 D43 1.17258 -0.00013 0.00000 0.03766 0.03660 1.20918 D44 -0.99054 0.00002 0.00000 0.03894 0.03832 -0.95222 D45 -3.00226 0.00009 0.00000 0.04252 0.04188 -2.96037 D46 -1.25998 0.00011 0.00000 0.07254 0.07251 -1.18747 D47 0.97199 0.00018 0.00000 0.07705 0.07691 1.04890 D48 2.91703 0.00020 0.00000 0.07190 0.07177 2.98880 D49 2.90948 0.00029 0.00000 0.07376 0.07389 2.98336 D50 -1.14174 0.00035 0.00000 0.07827 0.07828 -1.06346 D51 0.80330 0.00038 0.00000 0.07312 0.07314 0.87645 D52 0.84240 0.00062 0.00000 0.07859 0.07860 0.92100 D53 3.07437 0.00068 0.00000 0.08309 0.08300 -3.12582 D54 -1.26377 0.00071 0.00000 0.07795 0.07786 -1.18591 D55 -0.04254 0.00027 0.00000 -0.04462 -0.04474 -0.08728 D56 2.12213 0.00020 0.00000 -0.04421 -0.04454 2.07759 D57 -2.13485 0.00014 0.00000 -0.05083 -0.05112 -2.18597 D58 -2.21143 0.00026 0.00000 -0.05069 -0.05044 -2.26187 D59 -0.04676 0.00019 0.00000 -0.05028 -0.05024 -0.09700 D60 1.97944 0.00013 0.00000 -0.05690 -0.05682 1.92262 D61 2.03791 0.00034 0.00000 -0.05408 -0.05393 1.98398 D62 -2.08061 0.00027 0.00000 -0.05366 -0.05373 -2.13433 D63 -0.05440 0.00021 0.00000 -0.06028 -0.06031 -0.11471 D64 -0.84496 0.00008 0.00000 0.04020 0.04164 -0.80333 D65 0.07884 -0.00042 0.00000 -0.09438 -0.09413 -0.01529 D66 -1.80164 0.00034 0.00000 -0.02036 -0.01938 -1.82102 D67 1.86871 0.00058 0.00000 -0.03068 -0.03059 1.83811 D68 1.86595 -0.00074 0.00000 -0.07807 -0.07842 1.78753 D69 -0.01454 0.00003 0.00000 -0.00405 -0.00367 -0.01820 D70 -2.62737 0.00027 0.00000 -0.01437 -0.01488 -2.64225 D71 -1.78229 -0.00115 0.00000 -0.09049 -0.09033 -1.87262 D72 2.62041 -0.00038 0.00000 -0.01647 -0.01558 2.60483 D73 0.00758 -0.00014 0.00000 -0.02680 -0.02680 -0.01922 D74 1.21467 -0.00045 0.00000 0.03918 0.04040 1.25507 D75 -1.93531 -0.00048 0.00000 0.03267 0.03427 -1.90104 D76 -0.45664 -0.00007 0.00000 0.02280 0.02272 -0.43392 D77 2.67657 -0.00010 0.00000 0.01629 0.01659 2.69316 D78 -3.12740 0.00024 0.00000 0.03359 0.03293 -3.09447 D79 0.00580 0.00020 0.00000 0.02708 0.02680 0.03260 D80 2.37653 -0.00048 0.00000 -0.04722 -0.04904 2.32749 D81 -1.36442 -0.00034 0.00000 -0.02544 -0.02712 -1.39155 D82 1.91563 0.00043 0.00000 0.05432 0.05401 1.96964 D83 -1.22263 0.00033 0.00000 0.04602 0.04563 -1.17701 D84 -0.01865 0.00003 0.00000 0.01833 0.01852 -0.00014 D85 3.12627 -0.00007 0.00000 0.01002 0.01013 3.13640 D86 -2.65497 -0.00002 0.00000 -0.00524 -0.00501 -2.65998 D87 0.48996 -0.00012 0.00000 -0.01354 -0.01340 0.47656 D88 -0.01751 -0.00018 0.00000 -0.01547 -0.01514 -0.03265 D89 3.11748 -0.00021 0.00000 -0.02061 -0.01999 3.09749 D90 0.02229 0.00009 0.00000 -0.00147 -0.00169 0.02060 D91 -3.12194 0.00017 0.00000 0.00511 0.00495 -3.11699 Item Value Threshold Converged? Maximum Force 0.004760 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.220866 0.001800 NO RMS Displacement 0.057753 0.001200 NO Predicted change in Energy=-5.971729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.734979 -0.065554 -0.032076 2 6 0 -3.609544 0.803539 1.053082 3 6 0 -2.463710 -1.649578 1.247107 4 6 0 -3.147300 -1.330995 0.073239 5 6 0 -3.631208 0.238455 2.432172 6 1 0 -3.193918 0.970778 3.162984 7 1 0 -4.715146 0.109431 2.711265 8 6 0 -2.930351 -1.106514 2.552116 9 1 0 -2.070458 -1.027936 3.271896 10 1 0 -3.639617 -1.856327 3.002164 11 1 0 -1.846264 -2.561515 1.296278 12 1 0 -3.890116 1.864579 0.958029 13 6 0 -0.874124 -0.235320 0.817145 14 1 0 -0.542226 -0.845054 -0.025976 15 6 0 -1.480714 1.032757 0.735520 16 1 0 -1.686618 1.584917 -0.184301 17 1 0 -3.092003 -1.991837 -0.803872 18 1 0 -4.132918 0.286560 -0.994321 19 6 0 -0.129190 -0.276084 2.105015 20 6 0 -1.134588 1.767116 1.983432 21 8 0 0.592692 -1.090909 2.657045 22 8 0 -0.331421 0.939292 2.793307 23 8 0 -1.383354 2.877151 2.425932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.400326 2.714473 0.000000 4 C 1.399214 2.393740 1.395262 0.000000 5 C 2.485097 1.490529 2.516366 2.874352 0.000000 6 H 3.402225 2.156942 3.327169 3.853161 1.123212 7 H 2.918436 2.110382 3.210426 3.390007 1.126704 8 C 2.899840 2.521251 1.488530 2.498457 1.521358 9 H 3.822700 3.262854 2.154265 3.388633 2.178261 10 H 3.524567 3.297682 2.122670 3.016115 2.170961 11 H 3.400234 3.806821 1.102400 2.168571 3.509432 12 H 2.174807 1.101618 3.803617 3.397987 2.210070 13 C 2.989062 2.935544 2.170664 2.630824 3.230215 14 H 3.286538 3.645636 2.441332 2.651866 4.093689 15 C 2.622442 2.164556 2.902228 2.967061 2.852046 16 H 2.634959 2.416467 3.621431 3.271462 3.527084 17 H 2.172477 3.395623 2.172189 1.099588 3.966979 18 H 1.099206 2.175557 3.399836 2.174307 3.463362 19 C 4.196807 3.792757 2.841210 3.788131 3.554702 20 C 3.766030 2.814150 3.739324 4.159103 2.961635 21 O 5.197255 4.880616 3.411983 4.552058 4.433859 22 O 4.536155 3.713879 3.693188 4.525720 3.392666 23 O 4.497939 3.337739 4.800841 5.133728 3.466352 6 7 8 9 10 6 H 0.000000 7 H 1.805576 0.000000 8 C 2.181231 2.165489 0.000000 9 H 2.295404 2.932965 1.124132 0.000000 10 H 2.866537 2.259554 1.125975 1.794783 0.000000 11 H 4.216380 4.167328 2.206672 2.511014 2.573607 12 H 2.478991 2.614394 3.505660 4.126957 4.252808 13 C 3.512702 4.296510 2.827928 2.843459 3.879423 14 H 4.527491 5.081023 3.523927 3.639354 4.448161 15 C 2.971782 3.900981 3.158789 3.320761 4.259735 16 H 3.722021 4.442223 4.034682 4.349671 5.080347 17 H 4.952113 4.405237 3.474562 4.310979 3.847616 18 H 4.316603 3.755228 3.995502 4.917544 4.561491 19 C 3.473689 4.641891 2.955675 2.386507 3.952865 20 C 2.503265 4.012238 3.435974 3.216879 4.521319 21 O 4.341076 5.442141 3.524640 2.733931 4.314790 22 O 2.886440 4.462336 3.316313 2.668948 4.336273 23 O 2.730502 4.340798 4.275361 4.054315 5.275280 11 12 13 14 15 11 H 0.000000 12 H 4.886927 0.000000 13 C 2.566284 3.677721 0.000000 14 H 2.528856 4.418002 1.092147 0.000000 15 C 3.656073 2.558644 1.408060 2.233116 0.000000 16 H 4.405736 2.497705 2.230763 2.690624 1.092405 17 H 2.507395 4.314305 3.260681 2.901999 3.756881 18 H 4.311283 2.522056 3.764772 3.887327 3.253205 19 C 2.970790 4.476893 1.488353 2.243979 2.327057 20 C 4.440238 2.941748 2.331913 3.348439 1.488748 21 O 3.156402 5.631796 2.503759 2.923539 3.535707 22 O 4.097742 4.109587 2.362087 3.343154 2.358833 23 O 5.574002 3.076345 3.540478 4.535874 2.503749 16 17 18 19 20 16 H 0.000000 17 H 3.892576 0.000000 18 H 2.885523 2.512144 0.000000 19 C 3.336147 4.492626 5.094338 0.000000 20 C 2.244327 5.072501 4.477615 2.280411 0.000000 21 O 4.519795 5.134841 6.128726 1.220570 3.406694 22 O 3.334597 5.399261 5.405881 1.411305 1.409350 23 O 2.928337 6.087541 5.096017 3.408637 1.220601 21 22 23 21 O 0.000000 22 O 2.234786 0.000000 23 O 4.438882 2.235358 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 2.325028 -0.594371 -0.701383 2 6 0 1.424600 -1.314703 0.085366 3 6 0 1.311675 1.395829 0.178271 4 6 0 2.267271 0.802607 -0.647369 5 6 0 1.048109 -0.775253 1.422873 6 1 0 0.098243 -1.252849 1.785175 7 1 0 1.861358 -1.087335 2.137501 8 6 0 0.920781 0.740398 1.456290 9 1 0 -0.127710 1.030940 1.739002 10 1 0 1.582729 1.151099 2.269290 11 1 0 1.122949 2.480042 0.113841 12 1 0 1.302237 -2.400752 -0.052790 13 6 0 -0.326491 0.732012 -1.081705 14 1 0 -0.002789 1.404605 -1.878962 15 6 0 -0.264601 -0.674457 -1.107107 16 1 0 0.101911 -1.283361 -1.936719 17 1 0 2.851319 1.409832 -1.353952 18 1 0 2.941600 -1.098492 -1.458981 19 6 0 -1.485336 1.098275 -0.222562 20 6 0 -1.367018 -1.178972 -0.243098 21 8 0 -2.015827 2.147004 0.106889 22 8 0 -2.072159 -0.079809 0.286887 23 8 0 -1.769009 -2.284935 0.081117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192159 0.8788524 0.6745835 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3662902637 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.500708972506E-01 A.U. after 16 cycles Convg = 0.3607D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002435507 -0.002855202 0.000520242 2 6 0.000548270 -0.002216796 -0.000649770 3 6 0.000560640 0.000312857 -0.001920151 4 6 -0.002157906 0.002098289 -0.000219886 5 6 -0.000633996 0.000749466 -0.000234885 6 1 0.000657848 0.000005634 -0.000357585 7 1 0.000038023 0.000624089 0.000834329 8 6 0.000347345 0.000108826 0.000860013 9 1 0.000260523 -0.000098685 0.000066600 10 1 -0.000445343 -0.000009921 -0.000579717 11 1 0.000327661 0.000262877 0.000340867 12 1 0.000097089 0.000164192 0.000157316 13 6 0.000640429 -0.002059781 0.001280428 14 1 -0.000531406 -0.000438481 -0.000330781 15 6 -0.001805633 0.004521586 -0.000002600 16 1 -0.000297784 0.000092580 -0.000560631 17 1 0.000045495 0.000146329 0.000004377 18 1 -0.000044665 -0.000193793 0.000052472 19 6 0.000129001 0.000385644 0.000938050 20 6 0.000258041 -0.000822900 0.000170797 21 8 -0.000738374 0.000157090 -0.000012807 22 8 0.000305769 -0.000563950 -0.000464862 23 8 0.000003465 -0.000369951 0.000108184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004521586 RMS 0.001021016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002654909 RMS 0.000413466 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 8 9 11 12 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04557 0.00168 0.00568 0.00710 0.00790 Eigenvalues --- 0.01000 0.01059 0.01408 0.01544 0.01772 Eigenvalues --- 0.01807 0.01953 0.02221 0.02393 0.02827 Eigenvalues --- 0.02924 0.03151 0.03273 0.03296 0.03534 Eigenvalues --- 0.03643 0.03709 0.03825 0.04205 0.04373 Eigenvalues --- 0.05858 0.06935 0.07366 0.07668 0.07757 Eigenvalues --- 0.08325 0.10888 0.11110 0.11270 0.11644 Eigenvalues --- 0.12455 0.14323 0.15494 0.16724 0.22303 Eigenvalues --- 0.27919 0.28189 0.29374 0.30399 0.31689 Eigenvalues --- 0.31798 0.31899 0.33684 0.34159 0.35244 Eigenvalues --- 0.35396 0.36517 0.36843 0.37443 0.39090 Eigenvalues --- 0.39617 0.42535 0.47507 0.51546 0.59906 Eigenvalues --- 0.63796 1.19739 1.206041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D72 D86 D87 1 0.54340 0.49874 0.15529 -0.13450 -0.13041 D68 D70 D13 D80 D66 1 -0.12727 -0.12705 -0.12665 -0.12345 0.12337 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05195 -0.08952 -0.00089 -0.04557 2 R2 -0.02570 0.08589 0.00025 0.00168 3 R3 -0.00277 0.00057 -0.00034 0.00568 4 R4 0.01897 -0.00532 0.00026 0.00710 5 R5 0.01176 -0.01017 0.00002 0.00790 6 R6 -0.33985 0.49874 0.00000 0.01000 7 R7 0.05885 -0.08308 0.00008 0.01059 8 R8 0.01976 -0.00639 -0.00017 0.01408 9 R9 0.00724 -0.00196 -0.00006 0.01544 10 R10 -0.53512 0.54340 -0.00020 0.01772 11 R11 -0.00291 0.00030 -0.00016 0.01807 12 R12 -0.00116 -0.00018 -0.00005 0.01953 13 R13 -0.00331 0.00013 0.00037 0.02221 14 R14 -0.00227 0.00547 0.00041 0.02393 15 R15 -0.00174 -0.00224 0.00052 0.02827 16 R16 -0.00279 0.00042 -0.00082 0.02924 17 R17 0.07769 0.10773 0.00018 0.03151 18 R18 0.01304 -0.00212 -0.00012 0.03273 19 R19 0.06076 -0.11289 -0.00010 0.03296 20 R20 0.00724 0.01711 0.00028 0.03534 21 R21 0.01019 -0.01079 0.00052 0.03643 22 R22 0.00608 0.00872 -0.00044 0.03709 23 R23 0.00007 -0.00388 -0.00009 0.03825 24 R24 0.00165 -0.00301 -0.00038 0.04205 25 R25 0.00160 0.00122 0.00029 0.04373 26 R26 0.00007 -0.00394 -0.00143 0.05858 27 A1 -0.01682 0.01885 0.00011 0.06935 28 A2 -0.00490 0.01557 0.00099 0.07366 29 A3 0.02709 -0.03469 0.00026 0.07668 30 A4 -0.04020 0.02787 0.00067 0.07757 31 A5 -0.01353 0.01254 -0.00156 0.08325 32 A6 0.04471 -0.02855 -0.00168 0.10888 33 A7 -0.00821 0.01729 0.00040 0.11110 34 A8 0.01051 -0.04711 0.00061 0.11270 35 A9 0.09402 -0.06454 -0.00007 0.11644 36 A10 -0.04879 0.01868 0.00058 0.12455 37 A11 -0.00673 0.02552 -0.00120 0.14323 38 A12 0.08213 -0.04950 0.00051 0.15494 39 A13 -0.00433 -0.00089 -0.00034 0.16724 40 A14 0.05818 -0.03677 0.00114 0.22303 41 A15 0.01139 -0.02325 0.00030 0.27919 42 A16 -0.01214 0.01529 0.00034 0.28189 43 A17 0.02385 -0.03188 0.00031 0.29374 44 A18 -0.00696 0.01671 0.00011 0.30399 45 A19 -0.00503 -0.00400 -0.00009 0.31689 46 A20 0.00728 -0.00916 0.00023 0.31798 47 A21 -0.01025 0.02169 0.00004 0.31899 48 A22 0.00441 0.00122 -0.00092 0.33684 49 A23 0.00014 -0.00076 -0.00019 0.34159 50 A24 0.00481 -0.01062 0.00047 0.35244 51 A25 -0.00910 0.01211 -0.00098 0.35396 52 A26 -0.00331 0.00125 0.00021 0.36517 53 A27 0.00210 -0.01218 -0.00117 0.36843 54 A28 -0.00002 0.00474 -0.00003 0.37443 55 A29 0.00410 -0.01243 -0.00127 0.39090 56 A30 0.00756 0.00550 -0.00006 0.39617 57 A31 -0.08841 0.06839 -0.00038 0.42535 58 A32 0.09214 -0.09968 0.00065 0.47507 59 A33 0.02071 -0.00407 0.00157 0.51546 60 A34 0.04367 -0.03269 -0.00190 0.59906 61 A35 -0.05573 0.04964 -0.00037 0.63796 62 A36 -0.01855 0.00815 0.00022 1.19739 63 A37 -0.00940 0.01577 -0.00061 1.20604 64 A38 0.02057 -0.02613 0.000001000.00000 65 A39 0.10191 -0.11030 0.000001000.00000 66 A40 0.03258 0.00321 0.000001000.00000 67 A41 -0.06104 0.05839 0.000001000.00000 68 A42 -0.00709 0.01709 0.000001000.00000 69 A43 -0.01521 -0.00274 0.000001000.00000 70 A44 -0.10567 0.11975 0.000001000.00000 71 A45 -0.00382 0.00017 0.000001000.00000 72 A46 0.00335 -0.01107 0.000001000.00000 73 A47 0.00045 0.01093 0.000001000.00000 74 A48 0.00229 -0.00969 0.000001000.00000 75 A49 -0.00297 0.00401 0.000001000.00000 76 A50 0.00065 0.00569 0.000001000.00000 77 A51 0.01120 -0.01024 0.000001000.00000 78 D1 -0.12344 0.11257 0.000001000.00000 79 D2 0.04278 -0.04453 0.000001000.00000 80 D3 -0.09265 0.04664 0.000001000.00000 81 D4 -0.16088 0.11784 0.000001000.00000 82 D5 0.00533 -0.03926 0.000001000.00000 83 D6 -0.13010 0.05191 0.000001000.00000 84 D7 0.00883 -0.00008 0.000001000.00000 85 D8 -0.02285 -0.00263 0.000001000.00000 86 D9 0.04282 -0.00013 0.000001000.00000 87 D10 0.01114 -0.00268 0.000001000.00000 88 D11 0.08359 -0.11447 0.000001000.00000 89 D12 0.09030 -0.12017 0.000001000.00000 90 D13 0.09509 -0.12665 0.000001000.00000 91 D14 -0.07618 0.03446 0.000001000.00000 92 D15 -0.06947 0.02876 0.000001000.00000 93 D16 -0.06468 0.02228 0.000001000.00000 94 D17 0.03618 -0.06112 0.000001000.00000 95 D18 0.04289 -0.06682 0.000001000.00000 96 D19 0.04768 -0.07330 0.000001000.00000 97 D20 -0.09411 0.04396 0.000001000.00000 98 D21 0.07536 -0.11171 0.000001000.00000 99 D22 0.00060 0.01344 0.000001000.00000 100 D23 -0.01749 0.02371 0.000001000.00000 101 D24 -0.01182 0.00129 0.000001000.00000 102 D25 -0.02814 0.02767 0.000001000.00000 103 D26 -0.04623 0.03794 0.000001000.00000 104 D27 -0.04056 0.01553 0.000001000.00000 105 D28 -0.00620 0.01439 0.000001000.00000 106 D29 -0.02429 0.02467 0.000001000.00000 107 D30 -0.01861 0.00225 0.000001000.00000 108 D31 0.13142 -0.09505 0.000001000.00000 109 D32 0.16621 -0.09723 0.000001000.00000 110 D33 -0.03882 0.02722 0.000001000.00000 111 D34 -0.00403 0.02504 0.000001000.00000 112 D35 0.02244 -0.02552 0.000001000.00000 113 D36 0.05723 -0.02771 0.000001000.00000 114 D37 -0.14999 0.07247 0.000001000.00000 115 D38 -0.14071 0.05635 0.000001000.00000 116 D39 -0.14913 0.05595 0.000001000.00000 117 D40 0.01360 -0.05071 0.000001000.00000 118 D41 0.02288 -0.06683 0.000001000.00000 119 D42 0.01445 -0.06723 0.000001000.00000 120 D43 -0.02982 -0.00375 0.000001000.00000 121 D44 -0.02054 -0.01986 0.000001000.00000 122 D45 -0.02896 -0.02026 0.000001000.00000 123 D46 -0.00764 0.00014 0.000001000.00000 124 D47 -0.02686 0.01404 0.000001000.00000 125 D48 -0.01387 0.01732 0.000001000.00000 126 D49 0.01533 -0.00245 0.000001000.00000 127 D50 -0.00389 0.01145 0.000001000.00000 128 D51 0.00910 0.01473 0.000001000.00000 129 D52 0.00244 0.01373 0.000001000.00000 130 D53 -0.01678 0.02763 0.000001000.00000 131 D54 -0.00379 0.03092 0.000001000.00000 132 D55 0.03851 0.03375 0.000001000.00000 133 D56 0.02750 0.04789 0.000001000.00000 134 D57 0.03892 0.05008 0.000001000.00000 135 D58 0.05275 0.02338 0.000001000.00000 136 D59 0.04175 0.03752 0.000001000.00000 137 D60 0.05317 0.03971 0.000001000.00000 138 D61 0.04453 0.02855 0.000001000.00000 139 D62 0.03353 0.04268 0.000001000.00000 140 D63 0.04495 0.04487 0.000001000.00000 141 D64 0.05008 -0.04902 0.000001000.00000 142 D65 0.01403 -0.01540 0.000001000.00000 143 D66 -0.10756 0.12337 0.000001000.00000 144 D67 0.05655 -0.01518 0.000001000.00000 145 D68 0.12663 -0.12727 0.000001000.00000 146 D69 0.00504 0.01150 0.000001000.00000 147 D70 0.16915 -0.12705 0.000001000.00000 148 D71 -0.03940 0.01652 0.000001000.00000 149 D72 -0.16099 0.15529 0.000001000.00000 150 D73 0.00311 0.01674 0.000001000.00000 151 D74 -0.04350 -0.03406 0.000001000.00000 152 D75 -0.04503 -0.03146 0.000001000.00000 153 D76 -0.17413 0.10145 0.000001000.00000 154 D77 -0.17566 0.10405 0.000001000.00000 155 D78 -0.00667 -0.04649 0.000001000.00000 156 D79 -0.00820 -0.04389 0.000001000.00000 157 D80 0.09218 -0.12345 0.000001000.00000 158 D81 -0.09133 0.03959 0.000001000.00000 159 D82 0.03636 -0.00639 0.000001000.00000 160 D83 0.03063 -0.00230 0.000001000.00000 161 D84 0.00297 0.01560 0.000001000.00000 162 D85 -0.00276 0.01969 0.000001000.00000 163 D86 0.17212 -0.13450 0.000001000.00000 164 D87 0.16639 -0.13041 0.000001000.00000 165 D88 0.00963 0.05423 0.000001000.00000 166 D89 0.00838 0.05622 0.000001000.00000 167 D90 -0.00795 -0.04309 0.000001000.00000 168 D91 -0.00340 -0.04632 0.000001000.00000 RFO step: Lambda0=1.731083293D-05 Lambda=-2.96402570D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01518813 RMS(Int)= 0.00011672 Iteration 2 RMS(Cart)= 0.00014759 RMS(Int)= 0.00002900 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63793 0.00037 0.00000 -0.00220 -0.00218 2.63575 R2 2.64413 -0.00265 0.00000 -0.00270 -0.00269 2.64144 R3 2.07720 -0.00009 0.00000 0.00022 0.00022 2.07742 R4 2.81669 -0.00046 0.00000 -0.00051 -0.00053 2.81617 R5 2.08176 0.00044 0.00000 0.00196 0.00197 2.08372 R6 4.09042 -0.00090 0.00000 -0.01289 -0.01292 4.07749 R7 2.63666 0.00010 0.00000 -0.00328 -0.00329 2.63338 R8 2.81291 0.00036 0.00000 0.00133 0.00135 2.81426 R9 2.08323 -0.00002 0.00000 0.00001 0.00001 2.08325 R10 4.10196 -0.00115 0.00000 0.00697 0.00696 4.10892 R11 2.07792 -0.00009 0.00000 -0.00007 -0.00007 2.07785 R12 2.12256 0.00003 0.00000 0.00054 0.00054 2.12310 R13 2.12916 0.00010 0.00000 -0.00038 -0.00038 2.12879 R14 2.87495 -0.00008 0.00000 0.00041 0.00042 2.87537 R15 2.12430 0.00024 0.00000 0.00008 0.00008 2.12438 R16 2.12778 0.00006 0.00000 0.00019 0.00019 2.12797 R17 4.71998 -0.00034 0.00000 0.03740 0.03741 4.75739 R18 2.06386 0.00034 0.00000 0.00016 0.00016 2.06401 R19 2.66085 0.00172 0.00000 0.00562 0.00561 2.66646 R20 2.81258 0.00008 0.00000 -0.00222 -0.00223 2.81035 R21 2.06435 0.00053 0.00000 0.00155 0.00159 2.06594 R22 2.81333 -0.00025 0.00000 0.00050 0.00051 2.81384 R23 2.30654 -0.00055 0.00000 0.00002 0.00002 2.30656 R24 2.66698 -0.00066 0.00000 -0.00185 -0.00186 2.66512 R25 2.66329 0.00023 0.00000 -0.00056 -0.00057 2.66272 R26 2.30660 -0.00030 0.00000 -0.00005 -0.00005 2.30655 A1 2.05648 0.00059 0.00000 0.00163 0.00162 2.05810 A2 2.11018 -0.00013 0.00000 -0.00026 -0.00026 2.10991 A3 2.10325 -0.00041 0.00000 -0.00049 -0.00049 2.10276 A4 2.07363 0.00014 0.00000 0.00620 0.00619 2.07982 A5 2.10563 0.00042 0.00000 0.00021 0.00021 2.10584 A6 1.61106 0.00030 0.00000 0.00320 0.00317 1.61424 A7 2.02782 -0.00054 0.00000 -0.00866 -0.00865 2.01918 A8 1.76214 0.00002 0.00000 -0.00014 -0.00015 1.76199 A9 1.70705 -0.00034 0.00000 0.00275 0.00274 1.70979 A10 2.09521 0.00001 0.00000 0.00095 0.00094 2.09614 A11 2.09534 0.00027 0.00000 0.00266 0.00268 2.09802 A12 1.61418 0.00049 0.00000 0.00375 0.00373 1.61791 A13 2.02448 -0.00024 0.00000 -0.00204 -0.00205 2.02243 A14 1.73709 -0.00046 0.00000 -0.00677 -0.00677 1.73032 A15 1.70888 -0.00014 0.00000 -0.00099 -0.00097 1.70791 A16 2.06645 -0.00010 0.00000 -0.00261 -0.00265 2.06380 A17 2.09973 -0.00003 0.00000 0.00043 0.00045 2.10018 A18 2.10509 0.00011 0.00000 0.00145 0.00146 2.10655 A19 1.92747 -0.00007 0.00000 -0.00087 -0.00086 1.92661 A20 1.86146 0.00038 0.00000 0.00471 0.00476 1.86621 A21 1.98385 -0.00045 0.00000 -0.00226 -0.00237 1.98149 A22 1.86297 -0.00016 0.00000 -0.00349 -0.00351 1.85947 A23 1.92383 0.00031 0.00000 -0.00111 -0.00109 1.92274 A24 1.89909 0.00001 0.00000 0.00320 0.00323 1.90232 A25 1.97995 -0.00001 0.00000 0.00001 -0.00004 1.97991 A26 1.92523 -0.00022 0.00000 -0.00092 -0.00088 1.92434 A27 1.88067 -0.00002 0.00000 -0.00301 -0.00301 1.87766 A28 1.91886 0.00026 0.00000 0.00134 0.00132 1.92018 A29 1.90714 -0.00021 0.00000 -0.00069 -0.00065 1.90649 A30 1.84675 0.00020 0.00000 0.00343 0.00342 1.85017 A31 1.27336 0.00019 0.00000 -0.00703 -0.00707 1.26629 A32 1.58251 -0.00032 0.00000 -0.01679 -0.01673 1.56578 A33 1.85747 0.00008 0.00000 0.00659 0.00648 1.86395 A34 1.74902 -0.00007 0.00000 0.00186 0.00186 1.75088 A35 2.20056 -0.00012 0.00000 -0.00180 -0.00182 2.19874 A36 2.09509 0.00033 0.00000 0.00549 0.00545 2.10054 A37 1.86549 -0.00002 0.00000 0.00167 0.00168 1.86717 A38 1.89633 -0.00070 0.00000 -0.00930 -0.00938 1.88695 A39 1.56248 0.00039 0.00000 0.01639 0.01640 1.57888 A40 1.72938 0.00022 0.00000 -0.00431 -0.00435 1.72503 A41 2.19594 -0.00008 0.00000 -0.00407 -0.00403 2.19191 A42 1.87076 -0.00046 0.00000 -0.00409 -0.00412 1.86664 A43 2.09474 0.00062 0.00000 0.00635 0.00634 2.10107 A44 1.40786 -0.00050 0.00000 -0.02018 -0.02014 1.38772 A45 2.35414 0.00003 0.00000 0.00002 0.00003 2.35416 A46 1.90361 -0.00006 0.00000 0.00024 0.00022 1.90383 A47 2.02536 0.00003 0.00000 -0.00022 -0.00021 2.02515 A48 1.90122 0.00011 0.00000 0.00215 0.00217 1.90338 A49 2.35334 0.00014 0.00000 -0.00050 -0.00051 2.35283 A50 2.02862 -0.00025 0.00000 -0.00164 -0.00165 2.02697 A51 1.88309 0.00045 0.00000 0.00028 0.00027 1.88336 D1 -0.61843 0.00011 0.00000 0.00498 0.00499 -0.61345 D2 2.94778 0.00018 0.00000 0.01297 0.01296 2.96074 D3 1.19409 0.00033 0.00000 0.00776 0.00777 1.20186 D4 2.69665 -0.00011 0.00000 -0.00063 -0.00062 2.69603 D5 -0.02031 -0.00004 0.00000 0.00736 0.00735 -0.01296 D6 -1.77400 0.00011 0.00000 0.00215 0.00216 -1.77184 D7 -0.00775 -0.00019 0.00000 0.00191 0.00192 -0.00583 D8 -2.98514 -0.00009 0.00000 0.00677 0.00677 -2.97837 D9 2.96106 0.00006 0.00000 0.00752 0.00753 2.96859 D10 -0.01633 0.00015 0.00000 0.01238 0.01238 -0.00395 D11 2.81791 -0.00033 0.00000 -0.02278 -0.02281 2.79510 D12 -1.44744 -0.00034 0.00000 -0.02474 -0.02475 -1.47219 D13 0.64528 -0.00034 0.00000 -0.01892 -0.01891 0.62637 D14 -0.72974 -0.00017 0.00000 -0.02849 -0.02849 -0.75823 D15 1.28810 -0.00018 0.00000 -0.03045 -0.03043 1.25767 D16 -2.90237 -0.00018 0.00000 -0.02463 -0.02459 -2.92696 D17 1.09316 -0.00073 0.00000 -0.02821 -0.02821 1.06495 D18 3.11100 -0.00074 0.00000 -0.03017 -0.03015 3.08085 D19 -1.07947 -0.00074 0.00000 -0.02435 -0.02431 -1.10378 D20 -1.32947 -0.00006 0.00000 -0.00233 -0.00238 -1.33184 D21 2.22612 -0.00014 0.00000 0.00207 0.00196 2.22808 D22 -1.02703 0.00032 0.00000 -0.01592 -0.01591 -1.04294 D23 1.20599 0.00022 0.00000 -0.01578 -0.01580 1.19018 D24 -2.97663 0.00094 0.00000 -0.00673 -0.00676 -2.98339 D25 1.06630 0.00054 0.00000 -0.00876 -0.00876 1.05754 D26 -2.98387 0.00044 0.00000 -0.00862 -0.00866 -2.99253 D27 -0.88330 0.00117 0.00000 0.00043 0.00038 -0.88292 D28 3.13804 -0.00013 0.00000 -0.01709 -0.01708 3.12095 D29 -0.91214 -0.00022 0.00000 -0.01695 -0.01698 -0.92911 D30 1.18844 0.00050 0.00000 -0.00790 -0.00794 1.18050 D31 0.58752 -0.00004 0.00000 0.00257 0.00256 0.59007 D32 -2.71880 -0.00015 0.00000 -0.00241 -0.00242 -2.72122 D33 -2.95767 0.00003 0.00000 0.00655 0.00655 -2.95112 D34 0.01920 -0.00008 0.00000 0.00158 0.00157 0.02077 D35 -1.20152 0.00020 0.00000 0.00805 0.00806 -1.19346 D36 1.77535 0.00010 0.00000 0.00307 0.00309 1.77844 D37 -0.51005 0.00012 0.00000 -0.01577 -0.01580 -0.52585 D38 -2.67145 -0.00004 0.00000 -0.01683 -0.01683 -2.68828 D39 1.60358 -0.00015 0.00000 -0.01874 -0.01875 1.58484 D40 3.01938 -0.00006 0.00000 -0.02062 -0.02065 2.99873 D41 0.85797 -0.00022 0.00000 -0.02168 -0.02168 0.83630 D42 -1.15018 -0.00033 0.00000 -0.02359 -0.02360 -1.17377 D43 1.20918 0.00043 0.00000 -0.01522 -0.01529 1.19389 D44 -0.95222 0.00026 0.00000 -0.01627 -0.01632 -0.96854 D45 -2.96037 0.00015 0.00000 -0.01819 -0.01824 -2.97861 D46 -1.18747 -0.00013 0.00000 -0.00969 -0.00970 -1.19716 D47 1.04890 -0.00036 0.00000 -0.01644 -0.01648 1.03241 D48 2.98880 -0.00039 0.00000 -0.01189 -0.01191 2.97688 D49 2.98336 -0.00017 0.00000 -0.01047 -0.01044 2.97292 D50 -1.06346 -0.00041 0.00000 -0.01722 -0.01723 -1.08069 D51 0.87645 -0.00044 0.00000 -0.01267 -0.01266 0.86378 D52 0.92100 0.00023 0.00000 -0.00640 -0.00640 0.91461 D53 -3.12582 -0.00001 0.00000 -0.01316 -0.01318 -3.13900 D54 -1.18591 -0.00003 0.00000 -0.00860 -0.00862 -1.19453 D55 -0.08728 0.00003 0.00000 0.02222 0.02219 -0.06510 D56 2.07759 -0.00007 0.00000 0.02205 0.02201 2.09960 D57 -2.18597 0.00020 0.00000 0.02653 0.02650 -2.15947 D58 -2.26187 0.00021 0.00000 0.02595 0.02595 -2.23593 D59 -0.09700 0.00012 0.00000 0.02578 0.02577 -0.07123 D60 1.92262 0.00039 0.00000 0.03026 0.03027 1.95289 D61 1.98398 0.00023 0.00000 0.02893 0.02891 2.01289 D62 -2.13433 0.00013 0.00000 0.02876 0.02874 -2.10559 D63 -0.11471 0.00040 0.00000 0.03324 0.03323 -0.08148 D64 -0.80333 -0.00010 0.00000 -0.00754 -0.00751 -0.81084 D65 -0.01529 0.00025 0.00000 0.01960 0.01958 0.00430 D66 -1.82102 0.00034 0.00000 0.00744 0.00746 -1.81356 D67 1.83811 0.00000 0.00000 0.00899 0.00900 1.84711 D68 1.78753 -0.00017 0.00000 0.00188 0.00186 1.78939 D69 -0.01820 -0.00008 0.00000 -0.01028 -0.01026 -0.02847 D70 -2.64225 -0.00042 0.00000 -0.00873 -0.00873 -2.65099 D71 -1.87262 0.00030 0.00000 0.01421 0.01419 -1.85843 D72 2.60483 0.00039 0.00000 0.00205 0.00207 2.60690 D73 -0.01922 0.00005 0.00000 0.00360 0.00360 -0.01562 D74 1.25507 -0.00034 0.00000 -0.01839 -0.01834 1.23673 D75 -1.90104 -0.00020 0.00000 -0.01475 -0.01467 -1.91571 D76 -0.43392 0.00000 0.00000 -0.00104 -0.00102 -0.43494 D77 2.69316 0.00013 0.00000 0.00261 0.00265 2.69581 D78 -3.09447 -0.00028 0.00000 -0.00997 -0.01002 -3.10448 D79 0.03260 -0.00015 0.00000 -0.00633 -0.00634 0.02626 D80 2.32749 -0.00038 0.00000 0.00317 0.00310 2.33058 D81 -1.39155 -0.00032 0.00000 -0.00182 -0.00191 -1.39345 D82 1.96964 -0.00074 0.00000 -0.01286 -0.01288 1.95676 D83 -1.17701 -0.00050 0.00000 -0.00845 -0.00848 -1.18548 D84 -0.00014 0.00007 0.00000 0.00027 0.00028 0.00014 D85 3.13640 0.00031 0.00000 0.00467 0.00468 3.14108 D86 -2.65998 -0.00002 0.00000 0.00514 0.00515 -2.65483 D87 0.47656 0.00022 0.00000 0.00955 0.00956 0.48612 D88 -0.03265 0.00018 0.00000 0.00651 0.00653 -0.02612 D89 3.09749 0.00029 0.00000 0.00939 0.00943 3.10692 D90 0.02060 -0.00015 0.00000 -0.00426 -0.00428 0.01633 D91 -3.11699 -0.00034 0.00000 -0.00774 -0.00776 -3.12475 Item Value Threshold Converged? Maximum Force 0.002655 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.085415 0.001800 NO RMS Displacement 0.015204 0.001200 NO Predicted change in Energy=-1.431895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.732843 -0.067082 -0.030121 2 6 0 -3.601407 0.798032 1.056022 3 6 0 -2.465679 -1.656215 1.238109 4 6 0 -3.149440 -1.333542 0.067528 5 6 0 -3.612164 0.237165 2.436659 6 1 0 -3.148718 0.963444 3.157757 7 1 0 -4.692109 0.130213 2.738808 8 6 0 -2.930447 -1.118679 2.546884 9 1 0 -2.072151 -1.060167 3.270537 10 1 0 -3.653968 -1.863326 2.982844 11 1 0 -1.844379 -2.565670 1.284800 12 1 0 -3.891172 1.858332 0.968535 13 6 0 -0.876223 -0.231364 0.824333 14 1 0 -0.546810 -0.850382 -0.013085 15 6 0 -1.482459 1.039139 0.727890 16 1 0 -1.678980 1.581442 -0.200805 17 1 0 -3.093963 -1.988789 -0.813715 18 1 0 -4.138224 0.287714 -0.988396 19 6 0 -0.143880 -0.266073 2.118224 20 6 0 -1.140726 1.778941 1.974120 21 8 0 0.564777 -1.082245 2.685220 22 8 0 -0.343630 0.955592 2.793974 23 8 0 -1.392481 2.890472 2.411061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394777 0.000000 3 C 2.395716 2.710417 0.000000 4 C 1.397789 2.392697 1.393523 0.000000 5 C 2.488400 1.490251 2.517109 2.879934 0.000000 6 H 3.400845 2.156288 3.318765 3.850410 1.123496 7 H 2.937019 2.113618 3.224967 3.414402 1.126505 8 C 2.896661 2.519253 1.489243 2.498265 1.521578 9 H 3.826024 3.270414 2.154275 3.390362 2.179464 10 H 3.508657 3.286067 2.121091 3.005710 2.170744 11 H 3.396801 3.801839 1.102407 2.168657 3.508237 12 H 2.174765 1.102658 3.802203 3.398535 2.204863 13 C 2.986195 2.922322 2.174347 2.637246 3.210060 14 H 3.280954 3.631917 2.428356 2.648325 4.071903 15 C 2.619644 2.157717 2.914100 2.973973 2.845820 16 H 2.639151 2.426741 3.629297 3.275880 3.535604 17 H 2.171439 3.394081 2.171481 1.099553 3.973454 18 H 1.099321 2.174452 3.396114 2.172819 3.465588 19 C 4.187558 3.770290 2.845672 3.791865 3.519040 20 C 3.760832 2.803576 3.754665 4.166242 2.949410 21 O 5.183934 4.852507 3.406940 4.550920 4.387421 22 O 4.528591 3.695729 3.707472 4.532793 3.365579 23 O 4.492638 3.330735 4.816632 5.140170 3.459434 6 7 8 9 10 6 H 0.000000 7 H 1.803287 0.000000 8 C 2.180835 2.167953 0.000000 9 H 2.294933 2.926418 1.124175 0.000000 10 H 2.876890 2.260860 1.126074 1.797214 0.000000 11 H 4.202845 4.182283 2.205943 2.502313 2.579003 12 H 2.478862 2.600338 3.503823 4.138320 4.238449 13 C 3.469390 4.284499 2.823888 2.846238 3.877930 14 H 4.484877 5.071290 3.508154 3.626685 4.433518 15 C 2.947269 3.895097 3.172000 3.349607 4.269025 16 H 3.717793 4.452677 4.050508 4.379828 5.089463 17 H 4.948865 4.434486 3.475263 4.311329 3.839689 18 H 4.315822 3.771425 3.991851 4.921784 4.542272 19 C 3.409016 4.607445 2.945444 2.382569 3.952152 20 C 2.469425 3.989407 3.453601 3.257112 4.538724 21 O 4.265933 5.395163 3.498151 2.701198 4.300754 22 O 2.828589 4.426461 3.324947 2.697810 4.352046 23 O 2.712077 4.314393 4.296171 4.099780 5.295268 11 12 13 14 15 11 H 0.000000 12 H 4.884791 0.000000 13 C 2.568723 3.671178 0.000000 14 H 2.512051 4.414235 1.092229 0.000000 15 C 3.665485 2.555560 1.411029 2.234899 0.000000 16 H 4.408278 2.517502 2.231948 2.689018 1.093246 17 H 2.509585 4.314198 3.269574 2.902579 3.760564 18 H 4.309402 2.521400 3.767769 3.891626 3.250133 19 C 2.979000 4.458373 1.487173 2.246385 2.329893 20 C 4.454877 2.929584 2.330943 3.348889 1.489019 21 O 3.156859 5.607985 2.502674 2.927496 3.538727 22 O 4.114504 4.090504 2.360509 3.344010 2.360638 23 O 5.589469 3.064254 3.539787 4.537140 2.503716 16 17 18 19 20 16 H 0.000000 17 H 3.889008 0.000000 18 H 2.888237 2.510669 0.000000 19 C 3.338823 4.501889 5.090437 0.000000 20 C 2.249227 5.077691 4.470487 2.279594 0.000000 21 O 4.523142 5.143029 6.122946 1.220580 3.405993 22 O 3.338195 5.408247 5.399197 1.410321 1.409051 23 O 2.935555 6.091093 5.086233 3.407130 1.220574 21 22 23 21 O 0.000000 22 O 2.233789 0.000000 23 O 4.437173 2.233936 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 2.311997 -0.645837 -0.681698 2 6 0 1.389360 -1.329830 0.109691 3 6 0 1.346164 1.379832 0.156924 4 6 0 2.290233 0.751486 -0.652905 5 6 0 1.006678 -0.762739 1.433629 6 1 0 0.030898 -1.199431 1.779169 7 1 0 1.787881 -1.098639 2.172483 8 6 0 0.934678 0.757087 1.445611 9 1 0 -0.101493 1.091061 1.725937 10 1 0 1.616886 1.154462 2.248561 11 1 0 1.177303 2.465902 0.071832 12 1 0 1.249514 -2.417786 -0.002781 13 6 0 -0.310611 0.722988 -1.088642 14 1 0 0.033857 1.384849 -1.886293 15 6 0 -0.272494 -0.687401 -1.107382 16 1 0 0.085392 -1.303201 -1.936777 17 1 0 2.889599 1.331054 -1.369758 18 1 0 2.924772 -1.178813 -1.422610 19 6 0 -1.460496 1.115045 -0.230890 20 6 0 -1.387049 -1.163337 -0.242263 21 8 0 -1.966052 2.175586 0.099993 22 8 0 -2.072966 -0.048434 0.279209 23 8 0 -1.809152 -2.258805 0.091772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199687 0.8813021 0.6759644 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5943017042 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502574440931E-01 A.U. after 15 cycles Convg = 0.4335D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000785098 -0.002628247 -0.000862083 2 6 0.000188612 0.000627520 0.000455792 3 6 0.001882999 0.000136342 0.000637042 4 6 -0.001719693 0.001754437 -0.001459717 5 6 -0.000127992 0.000056612 0.000072450 6 1 0.000493732 0.000011559 -0.000250753 7 1 0.000071662 0.000338247 0.000458426 8 6 -0.000174018 -0.000269330 0.000401812 9 1 -0.000058673 -0.000140638 0.000129098 10 1 -0.000250406 0.000036181 -0.000308500 11 1 0.000187064 0.000127920 0.000217201 12 1 0.000417030 -0.000134974 -0.000322889 13 6 -0.000856254 -0.000789619 -0.000109530 14 1 0.000126078 -0.000003490 -0.000182716 15 6 -0.000645326 0.001178990 0.000667630 16 1 -0.000439862 -0.000002843 0.000360319 17 1 -0.000109206 -0.000029915 0.000022682 18 1 0.000041219 -0.000044424 -0.000006460 19 6 0.000305751 -0.000025715 0.000291913 20 6 0.000117386 -0.000009636 -0.000175240 21 8 -0.000337310 -0.000084072 0.000087105 22 8 0.000089655 -0.000119990 -0.000138311 23 8 0.000012455 0.000015086 0.000014728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002628247 RMS 0.000625141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001681840 RMS 0.000259414 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 8 9 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04418 0.00067 0.00537 0.00721 0.00820 Eigenvalues --- 0.00933 0.01022 0.01423 0.01495 0.01657 Eigenvalues --- 0.01784 0.01947 0.02198 0.02400 0.02790 Eigenvalues --- 0.02905 0.03151 0.03264 0.03280 0.03522 Eigenvalues --- 0.03638 0.03695 0.03827 0.04192 0.04366 Eigenvalues --- 0.05766 0.06940 0.07335 0.07670 0.07759 Eigenvalues --- 0.08208 0.10789 0.11125 0.11272 0.11653 Eigenvalues --- 0.12445 0.14312 0.15478 0.16728 0.22307 Eigenvalues --- 0.27933 0.28196 0.29361 0.30399 0.31641 Eigenvalues --- 0.31793 0.31897 0.33680 0.34152 0.35246 Eigenvalues --- 0.35375 0.36516 0.36838 0.37441 0.39030 Eigenvalues --- 0.39618 0.42534 0.47448 0.51171 0.59958 Eigenvalues --- 0.63801 1.19737 1.206071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 D72 D68 D86 1 0.55105 0.51008 0.15073 -0.13764 -0.13192 D70 D87 D80 A44 D66 1 -0.13128 -0.12987 -0.12680 0.12666 0.11724 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05278 -0.09095 -0.00104 -0.04418 2 R2 -0.02536 0.08456 0.00059 0.00067 3 R3 -0.00284 0.00072 -0.00032 0.00537 4 R4 0.01985 -0.00713 0.00005 0.00721 5 R5 0.01123 -0.00918 -0.00018 0.00820 6 R6 -0.33985 0.51008 -0.00047 0.00933 7 R7 0.05990 -0.08250 -0.00027 0.01022 8 R8 0.01893 -0.00446 -0.00018 0.01423 9 R9 0.00730 -0.00226 -0.00027 0.01495 10 R10 -0.53657 0.55105 -0.00039 0.01657 11 R11 -0.00292 0.00016 -0.00006 0.01784 12 R12 -0.00127 -0.00077 0.00002 0.01947 13 R13 -0.00327 0.00061 0.00015 0.02198 14 R14 -0.00250 0.00515 0.00005 0.02400 15 R15 -0.00177 -0.00173 0.00021 0.02790 16 R16 -0.00286 0.00038 -0.00014 0.02905 17 R17 0.07020 0.09383 -0.00028 0.03151 18 R18 0.01313 -0.00210 -0.00011 0.03264 19 R19 0.06011 -0.10880 0.00010 0.03280 20 R20 0.00778 0.01728 0.00009 0.03522 21 R21 0.01034 -0.01109 0.00006 0.03638 22 R22 0.00595 0.00759 -0.00013 0.03695 23 R23 0.00006 -0.00402 0.00003 0.03827 24 R24 0.00219 -0.00436 -0.00017 0.04192 25 R25 0.00182 0.00154 0.00021 0.04366 26 R26 0.00008 -0.00395 -0.00061 0.05766 27 A1 -0.01728 0.01914 -0.00016 0.06940 28 A2 -0.00496 0.01618 0.00027 0.07335 29 A3 0.02734 -0.03589 -0.00007 0.07670 30 A4 -0.04140 0.02466 0.00006 0.07759 31 A5 -0.01416 0.01391 -0.00057 0.08208 32 A6 0.04414 -0.02496 -0.00065 0.10789 33 A7 -0.00723 0.01905 0.00001 0.11125 34 A8 0.01140 -0.04431 0.00005 0.11272 35 A9 0.09381 -0.06904 0.00021 0.11653 36 A10 -0.04916 0.01999 0.00002 0.12445 37 A11 -0.00735 0.02762 -0.00014 0.14312 38 A12 0.08157 -0.04669 0.00012 0.15478 39 A13 -0.00336 -0.00287 0.00006 0.16728 40 A14 0.05938 -0.04153 0.00001 0.22307 41 A15 0.01244 -0.02631 -0.00010 0.27933 42 A16 -0.01170 0.01496 -0.00001 0.28196 43 A17 0.02400 -0.03206 -0.00005 0.29361 44 A18 -0.00719 0.01696 0.00007 0.30399 45 A19 -0.00514 -0.00169 -0.00017 0.31641 46 A20 0.00629 -0.01046 0.00005 0.31793 47 A21 -0.00927 0.01866 0.00000 0.31897 48 A22 0.00522 0.00236 0.00002 0.33680 49 A23 -0.00010 0.00150 0.00009 0.34152 50 A24 0.00430 -0.01191 -0.00033 0.35246 51 A25 -0.01004 0.01316 0.00039 0.35375 52 A26 -0.00294 0.00044 0.00002 0.36516 53 A27 0.00298 -0.01133 -0.00012 0.36838 54 A28 -0.00011 0.00466 -0.00003 0.37441 55 A29 0.00458 -0.01280 -0.00064 0.39030 56 A30 0.00686 0.00474 -0.00022 0.39618 57 A31 -0.08762 0.07474 0.00006 0.42534 58 A32 0.09514 -0.09677 0.00078 0.47448 59 A33 0.01928 -0.00767 0.00247 0.51171 60 A34 0.04433 -0.03237 -0.00018 0.59958 61 A35 -0.05463 0.04954 0.00021 0.63801 62 A36 -0.01861 0.00795 0.00009 1.19737 63 A37 -0.01005 0.01468 -0.00003 1.20607 64 A38 0.02245 -0.02490 0.000001000.00000 65 A39 0.09956 -0.11593 0.000001000.00000 66 A40 0.03374 0.00844 0.000001000.00000 67 A41 -0.06098 0.06015 0.000001000.00000 68 A42 -0.00598 0.01645 0.000001000.00000 69 A43 -0.01731 -0.00321 0.000001000.00000 70 A44 -0.10189 0.12666 0.000001000.00000 71 A45 -0.00385 -0.00053 0.000001000.00000 72 A46 0.00331 -0.01038 0.000001000.00000 73 A47 0.00053 0.01092 0.000001000.00000 74 A48 0.00164 -0.00918 0.000001000.00000 75 A49 -0.00277 0.00455 0.000001000.00000 76 A50 0.00113 0.00463 0.000001000.00000 77 A51 0.01131 -0.01013 0.000001000.00000 78 D1 -0.12529 0.10827 0.000001000.00000 79 D2 0.04100 -0.04727 0.000001000.00000 80 D3 -0.09382 0.04679 0.000001000.00000 81 D4 -0.16212 0.11563 0.000001000.00000 82 D5 0.00417 -0.03991 0.000001000.00000 83 D6 -0.13065 0.05415 0.000001000.00000 84 D7 0.00848 -0.00605 0.000001000.00000 85 D8 -0.02459 -0.00692 0.000001000.00000 86 D9 0.04194 -0.00819 0.000001000.00000 87 D10 0.00886 -0.00905 0.000001000.00000 88 D11 0.08824 -0.08900 0.000001000.00000 89 D12 0.09528 -0.09290 0.000001000.00000 90 D13 0.09930 -0.10359 0.000001000.00000 91 D14 -0.07116 0.05769 0.000001000.00000 92 D15 -0.06413 0.05379 0.000001000.00000 93 D16 -0.06011 0.04310 0.000001000.00000 94 D17 0.04117 -0.04017 0.000001000.00000 95 D18 0.04821 -0.04407 0.000001000.00000 96 D19 0.05223 -0.05476 0.000001000.00000 97 D20 -0.09414 0.04093 0.000001000.00000 98 D21 0.07469 -0.11087 0.000001000.00000 99 D22 0.00387 0.02251 0.000001000.00000 100 D23 -0.01441 0.03234 0.000001000.00000 101 D24 -0.01006 0.00838 0.000001000.00000 102 D25 -0.02595 0.03447 0.000001000.00000 103 D26 -0.04423 0.04430 0.000001000.00000 104 D27 -0.03988 0.02034 0.000001000.00000 105 D28 -0.00291 0.02251 0.000001000.00000 106 D29 -0.02119 0.03235 0.000001000.00000 107 D30 -0.01684 0.00839 0.000001000.00000 108 D31 0.13162 -0.09803 0.000001000.00000 109 D32 0.16796 -0.10210 0.000001000.00000 110 D33 -0.04090 0.02965 0.000001000.00000 111 D34 -0.00456 0.02558 0.000001000.00000 112 D35 0.02153 -0.02479 0.000001000.00000 113 D36 0.05787 -0.02886 0.000001000.00000 114 D37 -0.14790 0.09428 0.000001000.00000 115 D38 -0.13810 0.07813 0.000001000.00000 116 D39 -0.14637 0.07858 0.000001000.00000 117 D40 0.01774 -0.03456 0.000001000.00000 118 D41 0.02754 -0.05072 0.000001000.00000 119 D42 0.01927 -0.05026 0.000001000.00000 120 D43 -0.02747 0.01871 0.000001000.00000 121 D44 -0.01767 0.00255 0.000001000.00000 122 D45 -0.02595 0.00300 0.000001000.00000 123 D46 -0.00587 0.00668 0.000001000.00000 124 D47 -0.02394 0.02133 0.000001000.00000 125 D48 -0.01130 0.02213 0.000001000.00000 126 D49 0.01781 0.00262 0.000001000.00000 127 D50 -0.00025 0.01727 0.000001000.00000 128 D51 0.01238 0.01807 0.000001000.00000 129 D52 0.00380 0.02236 0.000001000.00000 130 D53 -0.01427 0.03700 0.000001000.00000 131 D54 -0.00164 0.03780 0.000001000.00000 132 D55 0.03438 0.00431 0.000001000.00000 133 D56 0.02309 0.01811 0.000001000.00000 134 D57 0.03393 0.01909 0.000001000.00000 135 D58 0.04813 -0.00849 0.000001000.00000 136 D59 0.03683 0.00532 0.000001000.00000 137 D60 0.04768 0.00630 0.000001000.00000 138 D61 0.03938 -0.00525 0.000001000.00000 139 D62 0.02809 0.00855 0.000001000.00000 140 D63 0.03893 0.00953 0.000001000.00000 141 D64 0.05240 -0.04720 0.000001000.00000 142 D65 0.01127 -0.02673 0.000001000.00000 143 D66 -0.10840 0.11724 0.000001000.00000 144 D67 0.05596 -0.02037 0.000001000.00000 145 D68 0.12703 -0.13764 0.000001000.00000 146 D69 0.00736 0.00633 0.000001000.00000 147 D70 0.17172 -0.13128 0.000001000.00000 148 D71 -0.04227 0.00676 0.000001000.00000 149 D72 -0.16194 0.15073 0.000001000.00000 150 D73 0.00242 0.01312 0.000001000.00000 151 D74 -0.04035 -0.02645 0.000001000.00000 152 D75 -0.04255 -0.02477 0.000001000.00000 153 D76 -0.17538 0.10585 0.000001000.00000 154 D77 -0.17757 0.10752 0.000001000.00000 155 D78 -0.00479 -0.04311 0.000001000.00000 156 D79 -0.00699 -0.04144 0.000001000.00000 157 D80 0.09181 -0.12680 0.000001000.00000 158 D81 -0.09219 0.03640 0.000001000.00000 159 D82 0.03878 0.00036 0.000001000.00000 160 D83 0.03212 0.00241 0.000001000.00000 161 D84 0.00292 0.01929 0.000001000.00000 162 D85 -0.00374 0.02133 0.000001000.00000 163 D86 0.17284 -0.13192 0.000001000.00000 164 D87 0.16618 -0.12987 0.000001000.00000 165 D88 0.00847 0.05394 0.000001000.00000 166 D89 0.00670 0.05521 0.000001000.00000 167 D90 -0.00717 -0.04523 0.000001000.00000 168 D91 -0.00191 -0.04685 0.000001000.00000 RFO step: Lambda0=2.445021152D-05 Lambda=-4.22089193D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04685505 RMS(Int)= 0.00129174 Iteration 2 RMS(Cart)= 0.00155876 RMS(Int)= 0.00028908 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00028908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63575 0.00153 0.00000 0.00363 0.00373 2.63948 R2 2.64144 -0.00168 0.00000 -0.00093 -0.00074 2.64070 R3 2.07742 -0.00002 0.00000 0.00031 0.00031 2.07773 R4 2.81617 0.00018 0.00000 0.00082 0.00078 2.81695 R5 2.08372 0.00000 0.00000 -0.00118 -0.00108 2.08265 R6 4.07749 -0.00051 0.00000 0.01601 0.01583 4.09333 R7 2.63338 0.00164 0.00000 0.00213 0.00222 2.63559 R8 2.81426 0.00022 0.00000 -0.00227 -0.00223 2.81203 R9 2.08325 0.00001 0.00000 -0.00012 -0.00012 2.08313 R10 4.10892 -0.00078 0.00000 -0.01264 -0.01264 4.09628 R11 2.07785 -0.00001 0.00000 -0.00007 -0.00007 2.07778 R12 2.12310 0.00005 0.00000 0.00173 0.00173 2.12483 R13 2.12879 0.00002 0.00000 -0.00083 -0.00083 2.12795 R14 2.87537 0.00009 0.00000 0.00135 0.00134 2.87671 R15 2.12438 0.00003 0.00000 -0.00016 -0.00016 2.12423 R16 2.12797 0.00002 0.00000 0.00063 0.00063 2.12860 R17 4.75739 -0.00051 0.00000 0.05760 0.05761 4.81500 R18 2.06401 0.00018 0.00000 0.00081 0.00081 2.06483 R19 2.66646 0.00044 0.00000 -0.00741 -0.00765 2.65881 R20 2.81035 0.00017 0.00000 0.00350 0.00349 2.81384 R21 2.06594 -0.00009 0.00000 -0.00083 -0.00081 2.06513 R22 2.81384 -0.00014 0.00000 -0.00091 -0.00092 2.81292 R23 2.30656 -0.00010 0.00000 -0.00003 -0.00003 2.30653 R24 2.66512 -0.00004 0.00000 0.00019 0.00023 2.66535 R25 2.66272 0.00016 0.00000 0.00098 0.00102 2.66374 R26 2.30655 0.00002 0.00000 -0.00009 -0.00009 2.30646 A1 2.05810 0.00011 0.00000 0.00565 0.00528 2.06338 A2 2.10991 0.00000 0.00000 -0.00450 -0.00433 2.10559 A3 2.10276 -0.00011 0.00000 -0.00159 -0.00138 2.10137 A4 2.07982 0.00000 0.00000 0.01002 0.00924 2.08906 A5 2.10584 0.00008 0.00000 -0.00351 -0.00336 2.10248 A6 1.61424 0.00019 0.00000 -0.01049 -0.01028 1.60396 A7 2.01918 -0.00004 0.00000 0.00131 0.00176 2.02094 A8 1.76199 -0.00018 0.00000 -0.02398 -0.02412 1.73787 A9 1.70979 -0.00009 0.00000 0.01552 0.01553 1.72532 A10 2.09614 -0.00002 0.00000 -0.00903 -0.00952 2.08662 A11 2.09802 0.00010 0.00000 0.00032 0.00042 2.09844 A12 1.61791 0.00014 0.00000 -0.00056 -0.00036 1.61754 A13 2.02243 -0.00009 0.00000 0.00428 0.00462 2.02705 A14 1.73032 -0.00011 0.00000 0.01648 0.01623 1.74655 A15 1.70791 0.00001 0.00000 -0.00453 -0.00454 1.70336 A16 2.06380 -0.00001 0.00000 -0.00079 -0.00120 2.06260 A17 2.10018 -0.00003 0.00000 0.00128 0.00147 2.10165 A18 2.10655 0.00004 0.00000 0.00101 0.00119 2.10774 A19 1.92661 -0.00007 0.00000 -0.00577 -0.00512 1.92149 A20 1.86621 0.00009 0.00000 0.00707 0.00747 1.87369 A21 1.98149 -0.00002 0.00000 0.00636 0.00455 1.98603 A22 1.85947 -0.00002 0.00000 -0.00664 -0.00689 1.85258 A23 1.92274 0.00000 0.00000 -0.00455 -0.00405 1.91869 A24 1.90232 0.00002 0.00000 0.00320 0.00370 1.90602 A25 1.97991 -0.00006 0.00000 0.00196 0.00026 1.98016 A26 1.92434 -0.00008 0.00000 0.00076 0.00122 1.92557 A27 1.87766 0.00007 0.00000 -0.00680 -0.00623 1.87143 A28 1.92018 0.00005 0.00000 0.00089 0.00148 1.92166 A29 1.90649 -0.00003 0.00000 -0.00178 -0.00138 1.90512 A30 1.85017 0.00005 0.00000 0.00499 0.00474 1.85491 A31 1.26629 0.00005 0.00000 -0.01854 -0.01853 1.24776 A32 1.56578 -0.00005 0.00000 0.00368 0.00379 1.56957 A33 1.86395 0.00017 0.00000 0.00710 0.00666 1.87062 A34 1.75088 -0.00016 0.00000 -0.00915 -0.00890 1.74198 A35 2.19874 0.00000 0.00000 0.00304 0.00326 2.20200 A36 2.10054 0.00006 0.00000 -0.00416 -0.00415 2.09640 A37 1.86717 -0.00004 0.00000 -0.00041 -0.00062 1.86655 A38 1.88695 -0.00018 0.00000 -0.00230 -0.00258 1.88437 A39 1.57888 0.00007 0.00000 -0.00022 -0.00011 1.57877 A40 1.72503 0.00012 0.00000 -0.00404 -0.00392 1.72111 A41 2.19191 -0.00009 0.00000 0.00271 0.00294 2.19485 A42 1.86664 0.00002 0.00000 0.00386 0.00364 1.87029 A43 2.10107 0.00007 0.00000 -0.00360 -0.00360 2.09747 A44 1.38772 -0.00007 0.00000 -0.00559 -0.00570 1.38202 A45 2.35416 0.00002 0.00000 0.00024 0.00031 2.35447 A46 1.90383 -0.00010 0.00000 -0.00100 -0.00115 1.90268 A47 2.02515 0.00008 0.00000 0.00082 0.00088 2.02603 A48 1.90338 -0.00006 0.00000 -0.00220 -0.00234 1.90104 A49 2.35283 0.00005 0.00000 0.00060 0.00067 2.35350 A50 2.02697 0.00001 0.00000 0.00160 0.00167 2.02864 A51 1.88336 0.00019 0.00000 0.00043 0.00031 1.88366 D1 -0.61345 0.00003 0.00000 0.01945 0.01977 -0.59368 D2 2.96074 -0.00005 0.00000 -0.00142 -0.00129 2.95945 D3 1.20186 -0.00007 0.00000 -0.01266 -0.01270 1.18916 D4 2.69603 0.00005 0.00000 0.02252 0.02275 2.71878 D5 -0.01296 -0.00002 0.00000 0.00165 0.00169 -0.01127 D6 -1.77184 -0.00004 0.00000 -0.00959 -0.00972 -1.78156 D7 -0.00583 -0.00003 0.00000 0.02243 0.02243 0.01659 D8 -2.97837 0.00000 0.00000 0.01239 0.01233 -2.96604 D9 2.96859 -0.00004 0.00000 0.01907 0.01915 2.98775 D10 -0.00395 -0.00001 0.00000 0.00903 0.00906 0.00512 D11 2.79510 -0.00019 0.00000 -0.09598 -0.09621 2.69888 D12 -1.47219 -0.00020 0.00000 -0.10288 -0.10287 -1.57506 D13 0.62637 -0.00012 0.00000 -0.09022 -0.09026 0.53611 D14 -0.75823 -0.00010 0.00000 -0.07743 -0.07747 -0.83570 D15 1.25767 -0.00010 0.00000 -0.08432 -0.08412 1.17354 D16 -2.92696 -0.00002 0.00000 -0.07166 -0.07151 -2.99847 D17 1.06495 -0.00032 0.00000 -0.07217 -0.07216 0.99279 D18 3.08085 -0.00032 0.00000 -0.07907 -0.07882 3.00203 D19 -1.10378 -0.00024 0.00000 -0.06641 -0.06620 -1.16998 D20 -1.33184 -0.00017 0.00000 0.00713 0.00689 -1.32495 D21 2.22808 -0.00024 0.00000 -0.01517 -0.01522 2.21287 D22 -1.04294 0.00021 0.00000 -0.02666 -0.02682 -1.06976 D23 1.19018 0.00009 0.00000 -0.02442 -0.02436 1.16582 D24 -2.98339 0.00019 0.00000 -0.02854 -0.02844 -3.01183 D25 1.05754 0.00022 0.00000 -0.02286 -0.02335 1.03418 D26 -2.99253 0.00010 0.00000 -0.02062 -0.02089 -3.01342 D27 -0.88292 0.00020 0.00000 -0.02474 -0.02497 -0.90789 D28 3.12095 0.00010 0.00000 -0.02320 -0.02347 3.09748 D29 -0.92911 -0.00002 0.00000 -0.02096 -0.02101 -0.95012 D30 1.18050 0.00008 0.00000 -0.02508 -0.02509 1.15541 D31 0.59007 0.00010 0.00000 0.00511 0.00487 0.59494 D32 -2.72122 0.00007 0.00000 0.01522 0.01502 -2.70619 D33 -2.95112 0.00003 0.00000 -0.00666 -0.00670 -2.95782 D34 0.02077 0.00000 0.00000 0.00344 0.00346 0.02423 D35 -1.19346 0.00014 0.00000 -0.01224 -0.01216 -1.20562 D36 1.77844 0.00011 0.00000 -0.00214 -0.00200 1.77643 D37 -0.52585 -0.00013 0.00000 -0.07586 -0.07570 -0.60155 D38 -2.68828 -0.00009 0.00000 -0.07906 -0.07879 -2.76707 D39 1.58484 -0.00015 0.00000 -0.08160 -0.08158 1.50326 D40 2.99873 -0.00012 0.00000 -0.06387 -0.06383 2.93489 D41 0.83630 -0.00008 0.00000 -0.06707 -0.06692 0.76938 D42 -1.17377 -0.00013 0.00000 -0.06961 -0.06971 -1.24348 D43 1.19389 -0.00004 0.00000 -0.06873 -0.06876 1.12513 D44 -0.96854 0.00000 0.00000 -0.07193 -0.07185 -1.04039 D45 -2.97861 -0.00006 0.00000 -0.07447 -0.07464 -3.05325 D46 -1.19716 -0.00004 0.00000 -0.03450 -0.03462 -1.23179 D47 1.03241 -0.00003 0.00000 -0.02824 -0.02811 1.00430 D48 2.97688 -0.00008 0.00000 -0.03008 -0.03026 2.94662 D49 2.97292 -0.00003 0.00000 -0.02763 -0.02730 2.94562 D50 -1.08069 -0.00001 0.00000 -0.02137 -0.02079 -1.10147 D51 0.86378 -0.00007 0.00000 -0.02321 -0.02293 0.84085 D52 0.91461 0.00009 0.00000 -0.03491 -0.03489 0.87972 D53 -3.13900 0.00011 0.00000 -0.02865 -0.02837 3.11581 D54 -1.19453 0.00006 0.00000 -0.03048 -0.03052 -1.22505 D55 -0.06510 0.00015 0.00000 0.10963 0.10973 0.04464 D56 2.09960 0.00004 0.00000 0.11274 0.11267 2.21227 D57 -2.15947 0.00011 0.00000 0.11824 0.11843 -2.04103 D58 -2.23593 0.00025 0.00000 0.11606 0.11627 -2.11966 D59 -0.07123 0.00014 0.00000 0.11917 0.11921 0.04798 D60 1.95289 0.00021 0.00000 0.12467 0.12497 2.07786 D61 2.01289 0.00026 0.00000 0.12480 0.12474 2.13763 D62 -2.10559 0.00015 0.00000 0.12791 0.12767 -1.97792 D63 -0.08148 0.00022 0.00000 0.13341 0.13343 0.05196 D64 -0.81084 -0.00001 0.00000 -0.01281 -0.01277 -0.82361 D65 0.00430 -0.00009 0.00000 0.03537 0.03545 0.03974 D66 -1.81356 0.00001 0.00000 0.03614 0.03620 -1.77736 D67 1.84711 -0.00002 0.00000 0.03151 0.03151 1.87862 D68 1.78939 -0.00002 0.00000 0.04740 0.04745 1.83683 D69 -0.02847 0.00008 0.00000 0.04817 0.04820 0.01973 D70 -2.65099 0.00005 0.00000 0.04353 0.04351 -2.60748 D71 -1.85843 0.00004 0.00000 0.04289 0.04297 -1.81546 D72 2.60690 0.00014 0.00000 0.04366 0.04372 2.65062 D73 -0.01562 0.00011 0.00000 0.03903 0.03903 0.02341 D74 1.23673 -0.00025 0.00000 -0.04512 -0.04481 1.19192 D75 -1.91571 -0.00022 0.00000 -0.03702 -0.03659 -1.95230 D76 -0.43494 -0.00011 0.00000 -0.04291 -0.04293 -0.47787 D77 2.69581 -0.00007 0.00000 -0.03481 -0.03471 2.66110 D78 -3.10448 -0.00014 0.00000 -0.04113 -0.04127 3.13743 D79 0.02626 -0.00011 0.00000 -0.03303 -0.03305 -0.00679 D80 2.33058 -0.00014 0.00000 -0.00155 -0.00186 2.32873 D81 -1.39345 -0.00014 0.00000 0.00596 0.00564 -1.38781 D82 1.95676 -0.00022 0.00000 -0.03593 -0.03619 1.92057 D83 -1.18548 -0.00012 0.00000 -0.03896 -0.03920 -1.22468 D84 0.00014 -0.00008 0.00000 -0.03297 -0.03290 -0.03276 D85 3.14108 0.00001 0.00000 -0.03600 -0.03591 3.10517 D86 -2.65483 -0.00005 0.00000 -0.03941 -0.03945 -2.69427 D87 0.48612 0.00005 0.00000 -0.04244 -0.04246 0.44366 D88 -0.02612 0.00005 0.00000 0.01225 0.01234 -0.01378 D89 3.10692 0.00008 0.00000 0.01864 0.01882 3.12574 D90 0.01633 0.00002 0.00000 0.01222 0.01204 0.02836 D91 -3.12475 -0.00006 0.00000 0.01462 0.01442 -3.11034 Item Value Threshold Converged? Maximum Force 0.001682 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.249858 0.001800 NO RMS Displacement 0.046802 0.001200 NO Predicted change in Energy=-2.612755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.740256 -0.071189 -0.019834 2 6 0 -3.609563 0.790946 1.071291 3 6 0 -2.451764 -1.661804 1.224470 4 6 0 -3.135653 -1.328769 0.055470 5 6 0 -3.564842 0.232321 2.452601 6 1 0 -3.016499 0.936512 3.136511 7 1 0 -4.624238 0.188969 2.831840 8 6 0 -2.946668 -1.156437 2.533669 9 1 0 -2.119217 -1.167218 3.294452 10 1 0 -3.722733 -1.885591 2.900887 11 1 0 -1.819576 -2.564168 1.259740 12 1 0 -3.919163 1.845552 0.990339 13 6 0 -0.877312 -0.224009 0.833846 14 1 0 -0.515181 -0.845955 0.011683 15 6 0 -1.487514 1.038069 0.713793 16 1 0 -1.697229 1.559398 -0.223482 17 1 0 -3.072369 -1.970224 -0.835296 18 1 0 -4.162839 0.287009 -0.969565 19 6 0 -0.181338 -0.246134 2.150016 20 6 0 -1.143556 1.810488 1.938860 21 8 0 0.487233 -1.067020 2.757414 22 8 0 -0.373706 0.994657 2.792497 23 8 0 -1.373093 2.941547 2.335981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396751 0.000000 3 C 2.395529 2.716606 0.000000 4 C 1.397399 2.397849 1.394696 0.000000 5 C 2.497163 1.490664 2.516934 2.892654 0.000000 6 H 3.391430 2.153612 3.275068 3.826031 1.124410 7 H 2.996857 2.119310 3.275460 3.496805 1.126065 8 C 2.885814 2.523941 1.488061 2.491362 1.522287 9 H 3.848836 3.316320 2.154072 3.398566 2.181113 10 H 3.438455 3.244083 2.115613 2.958228 2.170585 11 H 3.397244 3.807408 1.102346 2.169916 3.505599 12 H 2.174018 1.102089 3.809150 3.400616 2.205962 13 C 2.991417 2.924331 2.167659 2.631819 3.170398 14 H 3.316982 3.657515 2.426277 2.664939 4.052307 15 C 2.616010 2.166094 2.912024 2.958323 2.826300 16 H 2.621879 2.433922 3.611376 3.238578 3.522858 17 H 2.171954 3.398192 2.173225 1.099514 3.987982 18 H 1.099487 2.173744 3.396976 2.171762 3.474452 19 C 4.171901 3.740576 2.831182 3.779841 3.430535 20 C 3.757665 2.805946 3.778700 4.167799 2.935501 21 O 5.155236 4.804039 3.367698 4.527066 4.266206 22 O 4.514299 3.670806 3.719384 4.529678 3.298490 23 O 4.497767 3.350571 4.856937 5.151986 3.486728 6 7 8 9 10 6 H 0.000000 7 H 1.799019 0.000000 8 C 2.179158 2.171005 0.000000 9 H 2.292540 2.885893 1.124092 0.000000 10 H 2.918655 2.263023 1.126407 1.800616 0.000000 11 H 4.148452 4.232894 2.207926 2.486224 2.603045 12 H 2.499442 2.575369 3.512769 4.198276 4.196452 13 C 3.350402 4.266379 2.835675 2.913169 3.889722 14 H 4.381589 5.090059 3.516950 3.667794 4.440353 15 C 2.866647 3.878934 3.202644 3.452844 4.281047 16 H 3.663060 4.447522 4.066784 4.470835 5.072701 17 H 4.922142 4.529713 3.468136 4.313714 3.793310 18 H 4.312286 3.830560 3.979354 4.947021 4.460301 19 C 3.226446 4.515922 2.936476 2.431769 3.974054 20 C 2.388748 3.942319 3.522450 3.414129 4.608541 21 O 4.053886 5.264046 3.442345 2.663087 4.291207 22 O 2.665723 4.326396 3.363678 2.823556 4.418547 23 O 2.713263 4.288649 4.394166 4.284544 5.398258 11 12 13 14 15 11 H 0.000000 12 H 4.891469 0.000000 13 C 2.558435 3.682449 0.000000 14 H 2.492257 4.448491 1.092660 0.000000 15 C 3.658474 2.577096 1.406983 2.233369 0.000000 16 H 4.383915 2.547986 2.229518 2.690402 1.092817 17 H 2.512256 4.313948 3.263982 2.919000 3.736478 18 H 4.311600 2.515882 3.782608 3.943586 3.248869 19 C 2.974844 4.437492 1.489017 2.245820 2.327662 20 C 4.478373 2.933413 2.330477 3.341490 1.488532 21 O 3.131429 5.569736 2.504549 2.931338 3.536582 22 O 4.135833 4.067193 2.361160 3.337782 2.358699 23 O 5.627659 3.081303 3.538779 4.525875 2.503561 16 17 18 19 20 16 H 0.000000 17 H 3.837129 0.000000 18 H 2.873125 2.510430 0.000000 19 C 3.345350 4.499181 5.086097 0.000000 20 C 2.246179 5.070507 4.460493 2.280383 0.000000 21 O 4.533838 5.137520 6.111215 1.220563 3.407281 22 O 3.341672 5.406864 5.386224 1.410443 1.409591 23 O 2.926816 6.088517 5.075027 3.408251 1.220527 21 22 23 21 O 0.000000 22 O 2.234493 0.000000 23 O 4.439260 2.235523 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 2.280666 -0.775144 -0.629734 2 6 0 1.323381 -1.374796 0.191810 3 6 0 1.406630 1.338347 0.082853 4 6 0 2.316150 0.620357 -0.693318 5 6 0 0.920241 -0.709284 1.463286 6 1 0 -0.117332 -1.029731 1.754923 7 1 0 1.604478 -1.089246 2.272896 8 6 0 0.999261 0.810120 1.413024 9 1 0 0.017636 1.258666 1.727351 10 1 0 1.762741 1.165466 2.161101 11 1 0 1.284427 2.423610 -0.066932 12 1 0 1.146276 -2.461432 0.142243 13 6 0 -0.280749 0.692055 -1.114562 14 1 0 0.066480 1.318638 -1.939627 15 6 0 -0.294026 -0.714631 -1.088870 16 1 0 0.058984 -1.371257 -1.887917 17 1 0 2.937039 1.127698 -1.445670 18 1 0 2.877095 -1.379275 -1.328425 19 6 0 -1.399225 1.152555 -0.246160 20 6 0 -1.439277 -1.127434 -0.232294 21 8 0 -1.837790 2.241171 0.089026 22 8 0 -2.068329 0.026576 0.277118 23 8 0 -1.923398 -2.197248 0.100587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186715 0.8855165 0.6780504 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8495903248 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502557556615E-01 A.U. after 15 cycles Convg = 0.5853D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000487770 -0.000139084 0.001157533 2 6 0.000622073 -0.003498600 -0.001242448 3 6 0.001050276 0.000011469 -0.001722648 4 6 -0.001802940 0.001113487 -0.000140234 5 6 -0.000411977 0.000566711 0.000245220 6 1 -0.000257222 -0.000105793 0.000181716 7 1 -0.000042338 -0.000248241 -0.000092444 8 6 -0.000468277 0.000531100 0.000620481 9 1 0.000009210 0.000241077 -0.000132931 10 1 0.000004840 0.000048276 0.000110217 11 1 0.000038163 0.000085808 0.000412799 12 1 0.000776583 0.000131987 -0.000182009 13 6 0.000885049 -0.004095765 0.001765468 14 1 -0.000529879 -0.000156457 -0.000163643 15 6 -0.000890024 0.005531828 -0.000898085 16 1 -0.000257083 0.000098483 -0.000081861 17 1 0.000038276 0.000153341 0.000011325 18 1 0.000017172 -0.000051054 0.000018094 19 6 0.000224839 0.000552217 0.000054306 20 6 0.000131311 -0.000567915 -0.000002508 21 8 -0.000062465 0.000217850 -0.000108209 22 8 0.000398395 -0.000166908 0.000045093 23 8 0.000038250 -0.000253815 0.000144769 ------------------------------------------------------------------- Cartesian Forces: Max 0.005531828 RMS 0.001085121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002937684 RMS 0.000388042 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 9 10 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04334 0.00163 0.00372 0.00650 0.00731 Eigenvalues --- 0.00869 0.01002 0.01420 0.01466 0.01620 Eigenvalues --- 0.01777 0.01944 0.02195 0.02376 0.02803 Eigenvalues --- 0.02915 0.03159 0.03259 0.03294 0.03544 Eigenvalues --- 0.03653 0.03699 0.03826 0.04281 0.04497 Eigenvalues --- 0.05524 0.06936 0.07369 0.07649 0.07758 Eigenvalues --- 0.08294 0.10833 0.11129 0.11288 0.11651 Eigenvalues --- 0.12384 0.14271 0.15404 0.16729 0.22293 Eigenvalues --- 0.27904 0.28174 0.29312 0.30399 0.31557 Eigenvalues --- 0.31791 0.31895 0.33661 0.34135 0.35222 Eigenvalues --- 0.35356 0.36505 0.36836 0.37409 0.38992 Eigenvalues --- 0.39612 0.42532 0.47337 0.51161 0.59919 Eigenvalues --- 0.63789 1.19737 1.206061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D70 D72 1 0.56806 0.48921 0.15470 -0.14423 0.13782 D68 R19 D86 D76 D87 1 -0.13484 -0.12630 -0.11680 0.11633 -0.11632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05273 -0.09828 -0.00071 -0.04334 2 R2 -0.02551 0.10159 -0.00036 0.00163 3 R3 -0.00294 0.00030 -0.00008 0.00372 4 R4 0.02103 -0.00532 -0.00030 0.00650 5 R5 0.01136 -0.00636 0.00052 0.00731 6 R6 -0.34600 0.48921 0.00031 0.00869 7 R7 0.06038 -0.10341 0.00016 0.01002 8 R8 0.01798 -0.00978 -0.00029 0.01420 9 R9 0.00743 -0.00255 -0.00019 0.01466 10 R10 -0.53503 0.56806 -0.00008 0.01620 11 R11 -0.00295 0.00057 0.00023 0.01777 12 R12 -0.00162 -0.00115 0.00022 0.01944 13 R13 -0.00317 0.00030 0.00010 0.02195 14 R14 -0.00341 0.01042 0.00059 0.02376 15 R15 -0.00176 -0.00112 0.00071 0.02803 16 R16 -0.00303 0.00096 -0.00057 0.02915 17 R17 0.05804 0.15470 0.00032 0.03159 18 R18 0.01318 -0.00487 -0.00045 0.03259 19 R19 0.06274 -0.12630 -0.00060 0.03294 20 R20 0.00742 0.01270 0.00039 0.03544 21 R21 0.01028 -0.00692 0.00059 0.03653 22 R22 0.00607 0.01284 -0.00022 0.03699 23 R23 0.00005 -0.00434 -0.00029 0.03826 24 R24 0.00235 0.00200 -0.00032 0.04281 25 R25 0.00162 0.00102 0.00103 0.04497 26 R26 0.00008 -0.00393 -0.00051 0.05524 27 A1 -0.01857 0.01847 0.00042 0.06936 28 A2 -0.00398 0.01926 0.00043 0.07369 29 A3 0.02792 -0.03744 0.00024 0.07649 30 A4 -0.04156 0.02053 0.00039 0.07758 31 A5 -0.01299 0.01220 -0.00018 0.08294 32 A6 0.04635 -0.04070 0.00017 0.10833 33 A7 -0.00710 0.01674 0.00006 0.11129 34 A8 0.01628 -0.03745 -0.00003 0.11288 35 A9 0.09133 -0.04617 0.00004 0.11651 36 A10 -0.04906 0.02949 0.00050 0.12384 37 A11 -0.00804 0.02387 -0.00046 0.14271 38 A12 0.08290 -0.05963 0.00011 0.15404 39 A13 -0.00478 -0.00040 -0.00080 0.16729 40 A14 0.05631 -0.04439 0.00246 0.22293 41 A15 0.01484 -0.02745 0.00026 0.27904 42 A16 -0.01168 0.01784 -0.00036 0.28174 43 A17 0.02403 -0.03733 0.00074 0.29312 44 A18 -0.00773 0.02010 0.00015 0.30399 45 A19 -0.00469 -0.00007 -0.00086 0.31557 46 A20 0.00459 -0.01253 -0.00011 0.31791 47 A21 -0.00898 0.01811 0.00001 0.31895 48 A22 0.00687 0.00212 -0.00099 0.33661 49 A23 0.00029 0.00051 -0.00063 0.34135 50 A24 0.00323 -0.00963 0.00106 0.35222 51 A25 -0.01248 0.01557 0.00043 0.35356 52 A26 -0.00256 0.00042 0.00002 0.36505 53 A27 0.00495 -0.01540 -0.00136 0.36836 54 A28 0.00010 0.00730 -0.00052 0.37409 55 A29 0.00573 -0.01576 -0.00133 0.38992 56 A30 0.00572 0.00641 0.00040 0.39612 57 A31 -0.08390 0.05351 -0.00004 0.42532 58 A32 0.09475 -0.09659 -0.00090 0.47337 59 A33 0.01792 -0.01936 0.00078 0.51161 60 A34 0.04843 -0.03582 -0.00137 0.59919 61 A35 -0.05634 0.04838 0.00081 0.63789 62 A36 -0.01764 0.01303 0.00006 1.19737 63 A37 -0.01065 0.01873 -0.00022 1.20606 64 A38 0.02313 -0.00648 0.000001000.00000 65 A39 0.10055 -0.10034 0.000001000.00000 66 A40 0.03502 -0.01342 0.000001000.00000 67 A41 -0.06232 0.05440 0.000001000.00000 68 A42 -0.00618 0.01997 0.000001000.00000 69 A43 -0.01619 -0.01010 0.000001000.00000 70 A44 -0.10198 0.11020 0.000001000.00000 71 A45 -0.00409 0.00407 0.000001000.00000 72 A46 0.00378 -0.01361 0.000001000.00000 73 A47 0.00030 0.00954 0.000001000.00000 74 A48 0.00188 -0.01373 0.000001000.00000 75 A49 -0.00284 0.00373 0.000001000.00000 76 A50 0.00094 0.01000 0.000001000.00000 77 A51 0.01150 -0.01051 0.000001000.00000 78 D1 -0.13110 0.11188 0.000001000.00000 79 D2 0.04167 -0.02929 0.000001000.00000 80 D3 -0.09133 0.04756 0.000001000.00000 81 D4 -0.16924 0.11363 0.000001000.00000 82 D5 0.00353 -0.02755 0.000001000.00000 83 D6 -0.12948 0.04931 0.000001000.00000 84 D7 0.00351 0.00180 0.000001000.00000 85 D8 -0.02828 -0.00447 0.000001000.00000 86 D9 0.03834 0.00581 0.000001000.00000 87 D10 0.00654 -0.00046 0.000001000.00000 88 D11 0.10832 -0.08905 0.000001000.00000 89 D12 0.11655 -0.09347 0.000001000.00000 90 D13 0.11820 -0.10302 0.000001000.00000 91 D14 -0.05752 0.04467 0.000001000.00000 92 D15 -0.04929 0.04024 0.000001000.00000 93 D16 -0.04764 0.03070 0.000001000.00000 94 D17 0.05430 -0.02380 0.000001000.00000 95 D18 0.06253 -0.02822 0.000001000.00000 96 D19 0.06418 -0.03777 0.000001000.00000 97 D20 -0.09498 0.04615 0.000001000.00000 98 D21 0.07910 -0.09068 0.000001000.00000 99 D22 0.01041 0.00642 0.000001000.00000 100 D23 -0.00898 0.02171 0.000001000.00000 101 D24 -0.00379 -0.00802 0.000001000.00000 102 D25 -0.01989 0.01350 0.000001000.00000 103 D26 -0.03928 0.02879 0.000001000.00000 104 D27 -0.03409 -0.00094 0.000001000.00000 105 D28 0.00212 0.00835 0.000001000.00000 106 D29 -0.01726 0.02364 0.000001000.00000 107 D30 -0.01207 -0.00609 0.000001000.00000 108 D31 0.13127 -0.11501 0.000001000.00000 109 D32 0.16619 -0.11417 0.000001000.00000 110 D33 -0.04049 0.03090 0.000001000.00000 111 D34 -0.00557 0.03174 0.000001000.00000 112 D35 0.02542 -0.03330 0.000001000.00000 113 D36 0.06035 -0.03246 0.000001000.00000 114 D37 -0.13442 0.11476 0.000001000.00000 115 D38 -0.12333 0.09328 0.000001000.00000 116 D39 -0.13154 0.09403 0.000001000.00000 117 D40 0.03072 -0.03057 0.000001000.00000 118 D41 0.04182 -0.05206 0.000001000.00000 119 D42 0.03360 -0.05130 0.000001000.00000 120 D43 -0.01585 0.02557 0.000001000.00000 121 D44 -0.00475 0.00409 0.000001000.00000 122 D45 -0.01296 0.00484 0.000001000.00000 123 D46 0.00140 0.00375 0.000001000.00000 124 D47 -0.01765 0.01319 0.000001000.00000 125 D48 -0.00446 0.01340 0.000001000.00000 126 D49 0.02344 -0.00552 0.000001000.00000 127 D50 0.00438 0.00392 0.000001000.00000 128 D51 0.01758 0.00413 0.000001000.00000 129 D52 0.01043 0.01341 0.000001000.00000 130 D53 -0.00862 0.02284 0.000001000.00000 131 D54 0.00458 0.02305 0.000001000.00000 132 D55 0.01340 -0.00799 0.000001000.00000 133 D56 0.00090 0.00969 0.000001000.00000 134 D57 0.01119 0.01243 0.000001000.00000 135 D58 0.02594 -0.02161 0.000001000.00000 136 D59 0.01345 -0.00392 0.000001000.00000 137 D60 0.02374 -0.00118 0.000001000.00000 138 D61 0.01565 -0.01892 0.000001000.00000 139 D62 0.00315 -0.00124 0.000001000.00000 140 D63 0.01344 0.00151 0.000001000.00000 141 D64 0.05581 -0.04266 0.000001000.00000 142 D65 0.00589 -0.01393 0.000001000.00000 143 D66 -0.11536 0.09739 0.000001000.00000 144 D67 0.05226 -0.02332 0.000001000.00000 145 D68 0.11931 -0.13484 0.000001000.00000 146 D69 -0.00194 -0.02352 0.000001000.00000 147 D70 0.16568 -0.14423 0.000001000.00000 148 D71 -0.05144 0.02650 0.000001000.00000 149 D72 -0.17269 0.13782 0.000001000.00000 150 D73 -0.00507 0.01711 0.000001000.00000 151 D74 -0.03234 -0.01602 0.000001000.00000 152 D75 -0.03618 -0.01714 0.000001000.00000 153 D76 -0.16903 0.11633 0.000001000.00000 154 D77 -0.17286 0.11521 0.000001000.00000 155 D78 0.00306 -0.04554 0.000001000.00000 156 D79 -0.00077 -0.04666 0.000001000.00000 157 D80 0.09306 -0.09498 0.000001000.00000 158 D81 -0.09426 0.05122 0.000001000.00000 159 D82 0.04643 0.01131 0.000001000.00000 160 D83 0.04032 0.01178 0.000001000.00000 161 D84 0.00931 0.01788 0.000001000.00000 162 D85 0.00320 0.01835 0.000001000.00000 163 D86 0.18222 -0.11680 0.000001000.00000 164 D87 0.17611 -0.11632 0.000001000.00000 165 D88 0.00657 0.05772 0.000001000.00000 166 D89 0.00354 0.05683 0.000001000.00000 167 D90 -0.00943 -0.04780 0.000001000.00000 168 D91 -0.00459 -0.04817 0.000001000.00000 RFO step: Lambda0=1.175173517D-05 Lambda=-3.25955054D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02015739 RMS(Int)= 0.00018638 Iteration 2 RMS(Cart)= 0.00022514 RMS(Int)= 0.00005523 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 -0.00120 0.00000 -0.00798 -0.00799 2.63149 R2 2.64070 -0.00121 0.00000 0.00067 0.00068 2.64138 R3 2.07773 -0.00004 0.00000 0.00004 0.00004 2.07777 R4 2.81695 -0.00014 0.00000 -0.00258 -0.00253 2.81442 R5 2.08265 0.00036 0.00000 0.00100 0.00106 2.08370 R6 4.09333 0.00022 0.00000 0.01382 0.01383 4.10716 R7 2.63559 0.00049 0.00000 -0.00242 -0.00240 2.63319 R8 2.81203 0.00076 0.00000 0.00427 0.00425 2.81628 R9 2.08313 -0.00004 0.00000 -0.00015 -0.00015 2.08298 R10 4.09628 -0.00036 0.00000 0.00254 0.00253 4.09881 R11 2.07778 -0.00010 0.00000 -0.00023 -0.00023 2.07755 R12 2.12483 -0.00008 0.00000 -0.00064 -0.00064 2.12418 R13 2.12795 0.00002 0.00000 -0.00007 -0.00007 2.12788 R14 2.87671 -0.00069 0.00000 -0.00088 -0.00084 2.87586 R15 2.12423 -0.00009 0.00000 -0.00029 -0.00029 2.12394 R16 2.12860 0.00000 0.00000 -0.00039 -0.00039 2.12821 R17 4.81500 -0.00040 0.00000 -0.07539 -0.07544 4.73956 R18 2.06483 0.00004 0.00000 -0.00013 -0.00013 2.06470 R19 2.65881 0.00294 0.00000 0.00747 0.00740 2.66621 R20 2.81384 -0.00005 0.00000 -0.00192 -0.00192 2.81192 R21 2.06513 0.00012 0.00000 -0.00022 -0.00024 2.06488 R22 2.81292 -0.00012 0.00000 -0.00113 -0.00114 2.81178 R23 2.30653 -0.00023 0.00000 -0.00007 -0.00007 2.30646 R24 2.66535 -0.00012 0.00000 -0.00163 -0.00161 2.66374 R25 2.66374 0.00033 0.00000 -0.00018 -0.00016 2.66358 R26 2.30646 -0.00020 0.00000 0.00001 0.00001 2.30647 A1 2.06338 0.00036 0.00000 -0.00257 -0.00262 2.06076 A2 2.10559 -0.00012 0.00000 0.00293 0.00296 2.10854 A3 2.10137 -0.00021 0.00000 -0.00032 -0.00030 2.10107 A4 2.08906 0.00022 0.00000 0.00423 0.00410 2.09317 A5 2.10248 0.00006 0.00000 -0.00041 -0.00034 2.10214 A6 1.60396 0.00030 0.00000 0.01011 0.01008 1.61404 A7 2.02094 -0.00038 0.00000 -0.00055 -0.00054 2.02040 A8 1.73787 0.00058 0.00000 0.00765 0.00753 1.74540 A9 1.72532 -0.00060 0.00000 -0.02610 -0.02604 1.69928 A10 2.08662 -0.00048 0.00000 0.00111 0.00107 2.08769 A11 2.09844 0.00048 0.00000 0.00343 0.00341 2.10185 A12 1.61754 0.00027 0.00000 0.00310 0.00309 1.62064 A13 2.02705 -0.00007 0.00000 -0.00567 -0.00561 2.02144 A14 1.74655 0.00023 0.00000 -0.00299 -0.00305 1.74350 A15 1.70336 -0.00030 0.00000 0.00300 0.00300 1.70637 A16 2.06260 -0.00011 0.00000 -0.00194 -0.00198 2.06063 A17 2.10165 -0.00001 0.00000 -0.00047 -0.00047 2.10118 A18 2.10774 0.00011 0.00000 0.00108 0.00108 2.10882 A19 1.92149 0.00018 0.00000 0.00231 0.00237 1.92386 A20 1.87369 0.00011 0.00000 0.00124 0.00122 1.87491 A21 1.98603 -0.00021 0.00000 -0.00689 -0.00700 1.97904 A22 1.85258 -0.00004 0.00000 0.00223 0.00221 1.85478 A23 1.91869 0.00005 0.00000 0.00132 0.00133 1.92002 A24 1.90602 -0.00008 0.00000 0.00041 0.00045 1.90647 A25 1.98016 0.00001 0.00000 0.00187 0.00169 1.98185 A26 1.92557 0.00007 0.00000 -0.00060 -0.00057 1.92499 A27 1.87143 0.00002 0.00000 -0.00022 -0.00014 1.87129 A28 1.92166 -0.00003 0.00000 -0.00261 -0.00252 1.91914 A29 1.90512 -0.00012 0.00000 0.00114 0.00115 1.90627 A30 1.85491 0.00004 0.00000 0.00045 0.00042 1.85533 A31 1.24776 0.00042 0.00000 0.02522 0.02527 1.27303 A32 1.56957 -0.00026 0.00000 -0.00439 -0.00438 1.56518 A33 1.87062 -0.00015 0.00000 0.00614 0.00601 1.87662 A34 1.74198 0.00071 0.00000 0.00296 0.00307 1.74505 A35 2.20200 -0.00003 0.00000 -0.00691 -0.00681 2.19519 A36 2.09640 0.00023 0.00000 0.00512 0.00513 2.10152 A37 1.86655 -0.00029 0.00000 -0.00003 -0.00014 1.86641 A38 1.88437 -0.00085 0.00000 -0.01251 -0.01253 1.87184 A39 1.57877 0.00017 0.00000 -0.01528 -0.01518 1.56360 A40 1.72111 0.00063 0.00000 0.01021 0.01018 1.73129 A41 2.19485 0.00024 0.00000 0.00648 0.00627 2.20112 A42 1.87029 -0.00048 0.00000 -0.00287 -0.00292 1.86737 A43 2.09747 0.00031 0.00000 0.00691 0.00691 2.10438 A44 1.38202 -0.00016 0.00000 0.01821 0.01816 1.40017 A45 2.35447 -0.00003 0.00000 -0.00107 -0.00105 2.35342 A46 1.90268 0.00018 0.00000 0.00138 0.00134 1.90402 A47 2.02603 -0.00015 0.00000 -0.00032 -0.00030 2.02573 A48 1.90104 0.00021 0.00000 0.00256 0.00250 1.90354 A49 2.35350 0.00011 0.00000 -0.00018 -0.00015 2.35335 A50 2.02864 -0.00032 0.00000 -0.00239 -0.00235 2.02629 A51 1.88366 0.00040 0.00000 -0.00043 -0.00047 1.88319 D1 -0.59368 -0.00028 0.00000 -0.00583 -0.00583 -0.59951 D2 2.95945 0.00008 0.00000 -0.01479 -0.01478 2.94468 D3 1.18916 0.00060 0.00000 0.00968 0.00963 1.19879 D4 2.71878 -0.00043 0.00000 -0.00604 -0.00603 2.71275 D5 -0.01127 -0.00007 0.00000 -0.01500 -0.01498 -0.02625 D6 -1.78156 0.00045 0.00000 0.00947 0.00943 -1.77213 D7 0.01659 -0.00022 0.00000 -0.01431 -0.01432 0.00227 D8 -2.96604 -0.00013 0.00000 -0.00506 -0.00505 -2.97108 D9 2.98775 -0.00006 0.00000 -0.01377 -0.01379 2.97396 D10 0.00512 0.00003 0.00000 -0.00452 -0.00451 0.00060 D11 2.69888 0.00037 0.00000 0.02741 0.02741 2.72629 D12 -1.57506 0.00047 0.00000 0.03192 0.03193 -1.54313 D13 0.53611 0.00032 0.00000 0.02896 0.02897 0.56508 D14 -0.83570 0.00011 0.00000 0.03593 0.03593 -0.79977 D15 1.17354 0.00022 0.00000 0.04043 0.04045 1.21400 D16 -2.99847 0.00006 0.00000 0.03748 0.03749 -2.96098 D17 0.99279 -0.00038 0.00000 0.00988 0.00990 1.00269 D18 3.00203 -0.00028 0.00000 0.01439 0.01442 3.01645 D19 -1.16998 -0.00043 0.00000 0.01143 0.01146 -1.15852 D20 -1.32495 0.00003 0.00000 0.00249 0.00248 -1.32247 D21 2.21287 0.00025 0.00000 -0.00721 -0.00716 2.20570 D22 -1.06976 -0.00014 0.00000 0.01680 0.01667 -1.05309 D23 1.16582 -0.00004 0.00000 0.01413 0.01419 1.18002 D24 -3.01183 0.00037 0.00000 0.01939 0.01941 -2.99242 D25 1.03418 0.00022 0.00000 0.02437 0.02424 1.05842 D26 -3.01342 0.00033 0.00000 0.02169 0.02177 -2.99166 D27 -0.90789 0.00074 0.00000 0.02695 0.02698 -0.88091 D28 3.09748 -0.00018 0.00000 0.01865 0.01851 3.11599 D29 -0.95012 -0.00008 0.00000 0.01597 0.01604 -0.93409 D30 1.15541 0.00033 0.00000 0.02124 0.02125 1.17666 D31 0.59494 0.00019 0.00000 0.00628 0.00628 0.60122 D32 -2.70619 0.00009 0.00000 -0.00316 -0.00318 -2.70938 D33 -2.95782 -0.00003 0.00000 0.00183 0.00188 -2.95595 D34 0.02423 -0.00013 0.00000 -0.00760 -0.00759 0.01664 D35 -1.20562 -0.00015 0.00000 0.00772 0.00780 -1.19782 D36 1.77643 -0.00025 0.00000 -0.00171 -0.00167 1.77476 D37 -0.60155 0.00002 0.00000 0.01742 0.01748 -0.58407 D38 -2.76707 0.00000 0.00000 0.01994 0.02000 -2.74707 D39 1.50326 -0.00011 0.00000 0.01985 0.01988 1.52314 D40 2.93489 0.00010 0.00000 0.01968 0.01971 2.95460 D41 0.76938 0.00008 0.00000 0.02220 0.02223 0.79161 D42 -1.24348 -0.00003 0.00000 0.02210 0.02211 -1.22138 D43 1.12513 0.00034 0.00000 0.01957 0.01959 1.14472 D44 -1.04039 0.00032 0.00000 0.02210 0.02211 -1.01828 D45 -3.05325 0.00022 0.00000 0.02200 0.02199 -3.03126 D46 -1.23179 -0.00024 0.00000 0.02556 0.02558 -1.20621 D47 1.00430 -0.00041 0.00000 0.01789 0.01797 1.02227 D48 2.94662 -0.00049 0.00000 0.02092 0.02092 2.96754 D49 2.94562 0.00015 0.00000 0.02417 0.02424 2.96986 D50 -1.10147 -0.00002 0.00000 0.01651 0.01663 -1.08484 D51 0.84085 -0.00010 0.00000 0.01953 0.01958 0.86043 D52 0.87972 0.00026 0.00000 0.03002 0.03004 0.90976 D53 3.11581 0.00008 0.00000 0.02235 0.02243 3.13824 D54 -1.22505 0.00001 0.00000 0.02538 0.02538 -1.19967 D55 0.04464 -0.00006 0.00000 -0.03132 -0.03127 0.01337 D56 2.21227 0.00002 0.00000 -0.03275 -0.03273 2.17954 D57 -2.04103 -0.00001 0.00000 -0.03304 -0.03299 -2.07402 D58 -2.11966 -0.00018 0.00000 -0.03032 -0.03028 -2.14994 D59 0.04798 -0.00010 0.00000 -0.03175 -0.03175 0.01623 D60 2.07786 -0.00013 0.00000 -0.03204 -0.03200 2.04585 D61 2.13763 -0.00011 0.00000 -0.03398 -0.03396 2.10367 D62 -1.97792 -0.00003 0.00000 -0.03541 -0.03542 -2.01334 D63 0.05196 -0.00006 0.00000 -0.03570 -0.03568 0.01628 D64 -0.82361 -0.00019 0.00000 0.00013 0.00020 -0.82341 D65 0.03974 0.00010 0.00000 -0.02249 -0.02238 0.01736 D66 -1.77736 0.00046 0.00000 0.00489 0.00498 -1.77238 D67 1.87862 0.00027 0.00000 -0.01730 -0.01723 1.86139 D68 1.83683 -0.00038 0.00000 -0.02664 -0.02661 1.81023 D69 0.01973 -0.00003 0.00000 0.00073 0.00075 0.02049 D70 -2.60748 -0.00022 0.00000 -0.02146 -0.02146 -2.62893 D71 -1.81546 -0.00051 0.00000 -0.02830 -0.02824 -1.84370 D72 2.65062 -0.00016 0.00000 -0.00093 -0.00088 2.64974 D73 0.02341 -0.00034 0.00000 -0.02312 -0.02309 0.00032 D74 1.19192 0.00011 0.00000 0.01294 0.01301 1.20493 D75 -1.95230 0.00016 0.00000 0.01139 0.01150 -1.94080 D76 -0.47787 -0.00006 0.00000 0.01515 0.01514 -0.46273 D77 2.66110 -0.00001 0.00000 0.01360 0.01363 2.67472 D78 3.13743 0.00014 0.00000 0.02078 0.02074 -3.12502 D79 -0.00679 0.00019 0.00000 0.01923 0.01922 0.01243 D80 2.32873 -0.00071 0.00000 -0.02386 -0.02401 2.30472 D81 -1.38781 -0.00071 0.00000 -0.00159 -0.00163 -1.38944 D82 1.92057 -0.00041 0.00000 0.00941 0.00934 1.92991 D83 -1.22468 -0.00048 0.00000 0.00734 0.00727 -1.21742 D84 -0.03276 0.00040 0.00000 0.01979 0.01979 -0.01297 D85 3.10517 0.00033 0.00000 0.01772 0.01772 3.12289 D86 -2.69427 0.00023 0.00000 -0.00099 -0.00094 -2.69521 D87 0.44366 0.00017 0.00000 -0.00306 -0.00301 0.44065 D88 -0.01378 0.00006 0.00000 -0.00677 -0.00676 -0.02055 D89 3.12574 0.00010 0.00000 -0.00799 -0.00796 3.11777 D90 0.02836 -0.00025 0.00000 -0.00757 -0.00762 0.02074 D91 -3.11034 -0.00021 0.00000 -0.00594 -0.00599 -3.11632 Item Value Threshold Converged? Maximum Force 0.002938 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.091134 0.001800 NO RMS Displacement 0.020168 0.001200 NO Predicted change in Energy=-1.645289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.738805 -0.077337 -0.025321 2 6 0 -3.611640 0.784408 1.061117 3 6 0 -2.454361 -1.658689 1.230692 4 6 0 -3.140546 -1.337627 0.061203 5 6 0 -3.587204 0.236081 2.445612 6 1 0 -3.064725 0.951270 3.137747 7 1 0 -4.653370 0.173753 2.802462 8 6 0 -2.946048 -1.140956 2.538828 9 1 0 -2.110725 -1.125123 3.290643 10 1 0 -3.705016 -1.877947 2.925008 11 1 0 -1.824012 -2.561688 1.278061 12 1 0 -3.901893 1.844303 0.970504 13 6 0 -0.879312 -0.222407 0.829606 14 1 0 -0.537268 -0.839685 -0.004502 15 6 0 -1.481196 1.049140 0.722206 16 1 0 -1.702978 1.580330 -0.206566 17 1 0 -3.077303 -1.985247 -0.824943 18 1 0 -4.152149 0.277640 -0.980335 19 6 0 -0.163004 -0.254225 2.133464 20 6 0 -1.135123 1.799935 1.959327 21 8 0 0.522139 -1.077147 2.719180 22 8 0 -0.353397 0.976236 2.794269 23 8 0 -1.369136 2.921933 2.378919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392524 0.000000 3 C 2.393331 2.708648 0.000000 4 C 1.397759 2.392654 1.393425 0.000000 5 C 2.495340 1.489324 2.519824 2.891620 0.000000 6 H 3.393732 2.153916 3.289572 3.835351 1.124069 7 H 2.982588 2.119053 3.265569 3.476695 1.126027 8 C 2.886972 2.516678 1.490310 2.493018 1.521841 9 H 3.839806 3.296944 2.155499 3.396318 2.178748 10 H 3.456555 3.251299 2.117291 2.968493 2.170901 11 H 3.396650 3.799873 1.102267 2.170790 3.507069 12 H 2.170476 1.102649 3.799210 3.395756 2.204848 13 C 2.988083 2.921111 2.168998 2.635780 3.186591 14 H 3.291116 3.636617 2.423162 2.651286 4.057393 15 C 2.631453 2.173415 2.921976 2.981111 2.840152 16 H 2.631597 2.425593 3.622365 3.263859 3.520137 17 H 2.171889 3.393188 2.172632 1.099393 3.986330 18 H 1.099507 2.171748 3.394185 2.171919 3.472464 19 C 4.180668 3.757895 2.835107 3.785998 3.473180 20 C 3.773876 2.823334 3.772715 4.179581 2.948697 21 O 5.165999 4.827286 3.378364 4.532985 4.322742 22 O 4.530020 3.695505 3.715057 4.537820 3.335700 23 O 4.515675 3.366666 4.845435 5.162708 3.483974 6 7 8 9 10 6 H 0.000000 7 H 1.800207 0.000000 8 C 2.179494 2.170924 0.000000 9 H 2.290174 2.896626 1.123940 0.000000 10 H 2.908556 2.263595 1.126198 1.800610 0.000000 11 H 4.163973 4.220391 2.206123 2.489259 2.591933 12 H 2.489037 2.590662 3.505004 4.172388 4.208799 13 C 3.388371 4.276987 2.834884 2.896200 3.887946 14 H 4.412401 5.084132 3.515894 3.662679 4.437865 15 C 2.889979 3.893129 3.200379 3.423535 4.285504 16 H 3.665310 4.442693 4.060518 4.440293 5.076868 17 H 4.932160 4.505922 3.470592 4.314178 3.803639 18 H 4.312177 3.817272 3.981407 4.937247 4.483100 19 C 3.298755 4.560056 2.948889 2.427167 3.976036 20 C 2.415009 3.966536 3.502015 3.358595 4.589521 21 O 4.141891 5.325183 3.473459 2.694595 4.307259 22 O 2.733111 4.374221 3.357021 2.783935 4.404179 23 O 2.708202 4.303264 4.361111 4.214244 5.365948 11 12 13 14 15 11 H 0.000000 12 H 4.881079 0.000000 13 C 2.562383 3.664306 0.000000 14 H 2.503192 4.413063 1.092594 0.000000 15 C 3.669411 2.560021 1.410897 2.233106 0.000000 16 H 4.401713 2.508067 2.236502 2.693730 1.092689 17 H 2.515083 4.309180 3.267461 2.904688 3.761480 18 H 4.310726 2.514524 3.773247 3.907433 3.260038 19 C 2.969014 4.442475 1.488003 2.248051 2.329815 20 C 4.467935 2.938496 2.330574 3.343897 1.487927 21 O 3.128116 5.582544 2.503025 2.932094 3.538693 22 O 4.120497 4.083072 2.360769 3.341331 2.360231 23 O 5.611497 3.091889 3.539375 4.530173 2.502920 16 17 18 19 20 16 H 0.000000 17 H 3.870982 0.000000 18 H 2.879958 2.510000 0.000000 19 C 3.348559 4.499082 5.088408 0.000000 20 C 2.249840 5.084469 4.479000 2.279234 0.000000 21 O 4.535782 5.132390 6.113169 1.220527 3.406096 22 O 3.345341 5.411907 5.400573 1.409591 1.409504 23 O 2.931907 6.104341 5.101180 3.406315 1.220533 21 22 23 21 O 0.000000 22 O 2.233513 0.000000 23 O 4.436816 2.233826 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 2.296921 -0.724774 -0.655828 2 6 0 1.356764 -1.358463 0.152668 3 6 0 1.385576 1.349766 0.114737 4 6 0 2.311197 0.672755 -0.676792 5 6 0 0.957197 -0.744273 1.449281 6 1 0 -0.061958 -1.107735 1.753829 7 1 0 1.672959 -1.117918 2.234144 8 6 0 0.983324 0.777228 1.430570 9 1 0 -0.017845 1.181985 1.742139 10 1 0 1.724585 1.144743 2.194631 11 1 0 1.242046 2.436609 0.000012 12 1 0 1.183536 -2.443714 0.062909 13 6 0 -0.290024 0.702826 -1.101152 14 1 0 0.064006 1.338425 -1.916283 15 6 0 -0.296940 -0.708052 -1.098716 16 1 0 0.065860 -1.355261 -1.900880 17 1 0 2.922286 1.211674 -1.414899 18 1 0 2.897190 -1.297915 -1.377009 19 6 0 -1.419818 1.143360 -0.238801 20 6 0 -1.430880 -1.135845 -0.235525 21 8 0 -1.877460 2.224702 0.094288 22 8 0 -2.074659 0.007597 0.279053 23 8 0 -1.899451 -2.212057 0.099004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197248 0.8802903 0.6754129 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5235545230 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503956414371E-01 A.U. after 15 cycles Convg = 0.2862D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162936 -0.001462046 -0.000967759 2 6 -0.000719784 0.001877696 0.000679340 3 6 -0.000216081 -0.000581337 0.000954304 4 6 -0.000586408 0.000593773 -0.000696327 5 6 0.000375036 -0.000242576 -0.000113292 6 1 -0.000030207 0.000035103 0.000039524 7 1 -0.000020898 -0.000045568 -0.000096615 8 6 0.000343048 -0.000246314 0.000099100 9 1 0.000153618 -0.000055219 -0.000109556 10 1 -0.000032087 0.000078298 0.000046185 11 1 0.000252326 0.000164830 0.000036115 12 1 -0.000077026 -0.000084335 0.000013335 13 6 -0.000046489 0.001624945 -0.000757351 14 1 -0.000152020 -0.000324827 0.000088548 15 6 0.000344459 -0.001045126 0.000538268 16 1 0.000300970 -0.000071536 0.000209997 17 1 -0.000003696 0.000000714 -0.000038024 18 1 0.000014360 -0.000026518 -0.000022169 19 6 -0.000019668 -0.000322750 0.000350648 20 6 0.000053826 0.000178773 -0.000247371 21 8 -0.000034346 -0.000076376 0.000017076 22 8 0.000093264 -0.000001245 -0.000106928 23 8 -0.000155133 0.000031639 0.000082951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877696 RMS 0.000482009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001373411 RMS 0.000179814 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 8 9 10 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04358 0.00089 0.00415 0.00703 0.00861 Eigenvalues --- 0.00925 0.01008 0.01452 0.01482 0.01634 Eigenvalues --- 0.01785 0.01963 0.02198 0.02406 0.02806 Eigenvalues --- 0.02956 0.03190 0.03263 0.03312 0.03549 Eigenvalues --- 0.03663 0.03701 0.03833 0.04268 0.04490 Eigenvalues --- 0.05466 0.06964 0.07379 0.07659 0.07767 Eigenvalues --- 0.08340 0.10931 0.11143 0.11288 0.11666 Eigenvalues --- 0.12411 0.14295 0.15440 0.16752 0.22405 Eigenvalues --- 0.27943 0.28188 0.29350 0.30400 0.31677 Eigenvalues --- 0.31796 0.31898 0.33697 0.34161 0.35264 Eigenvalues --- 0.35364 0.36510 0.36862 0.37430 0.39019 Eigenvalues --- 0.39632 0.42534 0.47365 0.51146 0.59982 Eigenvalues --- 0.63792 1.19738 1.206091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D70 D68 1 0.57638 0.48770 0.15319 -0.14949 -0.13488 D72 D77 D76 R19 D32 1 0.13416 0.11688 0.11660 -0.11628 -0.11409 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05384 -0.10578 0.00022 -0.04358 2 R2 -0.02503 0.10083 -0.00019 0.00089 3 R3 -0.00290 0.00043 0.00000 0.00415 4 R4 0.02075 -0.00663 0.00001 0.00703 5 R5 0.01090 -0.00475 0.00002 0.00861 6 R6 -0.34420 0.48770 0.00011 0.00925 7 R7 0.05982 -0.10418 0.00000 0.01008 8 R8 0.01762 -0.00656 0.00015 0.01452 9 R9 0.00734 -0.00257 0.00009 0.01482 10 R10 -0.53534 0.57638 0.00007 0.01634 11 R11 -0.00286 0.00026 -0.00003 0.01785 12 R12 -0.00147 -0.00122 0.00015 0.01963 13 R13 -0.00310 0.00021 0.00004 0.02198 14 R14 -0.00284 0.00758 -0.00010 0.02406 15 R15 -0.00169 -0.00165 -0.00001 0.02806 16 R16 -0.00289 0.00093 0.00025 0.02956 17 R17 0.07378 0.15319 -0.00030 0.03190 18 R18 0.01298 -0.00516 -0.00003 0.03263 19 R19 0.05971 -0.11628 -0.00014 0.03312 20 R20 0.00763 0.01054 -0.00009 0.03549 21 R21 0.01029 -0.00595 -0.00011 0.03663 22 R22 0.00604 0.01304 -0.00003 0.03701 23 R23 0.00008 -0.00415 0.00006 0.03833 24 R24 0.00277 0.00047 0.00011 0.04268 25 R25 0.00171 -0.00030 -0.00006 0.04490 26 R26 0.00009 -0.00409 -0.00018 0.05466 27 A1 -0.01760 0.01628 -0.00033 0.06964 28 A2 -0.00462 0.02099 -0.00010 0.07379 29 A3 0.02748 -0.03706 -0.00024 0.07659 30 A4 -0.04281 0.02754 -0.00020 0.07767 31 A5 -0.01186 0.00942 -0.00021 0.08340 32 A6 0.04385 -0.03568 0.00048 0.10931 33 A7 -0.00532 0.00975 0.00004 0.11143 34 A8 0.01440 -0.03226 0.00009 0.11288 35 A9 0.09572 -0.05217 0.00015 0.11666 36 A10 -0.04898 0.02817 -0.00031 0.12411 37 A11 -0.00860 0.02724 0.00010 0.14295 38 A12 0.08176 -0.05617 -0.00011 0.15440 39 A13 -0.00371 -0.00259 0.00031 0.16752 40 A14 0.05683 -0.04577 -0.00074 0.22405 41 A15 0.01266 -0.02809 -0.00028 0.27943 42 A16 -0.01135 0.01613 0.00006 0.28188 43 A17 0.02400 -0.03672 -0.00033 0.29350 44 A18 -0.00761 0.02078 0.00011 0.30400 45 A19 -0.00488 0.00110 0.00016 0.31677 46 A20 0.00449 -0.01076 -0.00003 0.31796 47 A21 -0.00818 0.01302 0.00000 0.31898 48 A22 0.00620 0.00221 0.00033 0.33697 49 A23 0.00046 0.00158 0.00026 0.34161 50 A24 0.00304 -0.00826 -0.00066 0.35264 51 A25 -0.01179 0.01606 0.00004 0.35364 52 A26 -0.00259 0.00115 0.00001 0.36510 53 A27 0.00456 -0.01622 0.00039 0.36862 54 A28 0.00038 0.00518 0.00008 0.37430 55 A29 0.00515 -0.01370 -0.00001 0.39019 56 A30 0.00567 0.00614 -0.00037 0.39632 57 A31 -0.08899 0.05870 0.00008 0.42534 58 A32 0.09551 -0.09956 0.00083 0.47365 59 A33 0.01684 -0.01838 0.00131 0.51146 60 A34 0.04574 -0.02961 0.00043 0.59982 61 A35 -0.05469 0.04477 -0.00002 0.63792 62 A36 -0.01872 0.01668 0.00003 1.19738 63 A37 -0.01054 0.01768 0.00009 1.20609 64 A38 0.02501 -0.01327 0.000001000.00000 65 A39 0.10136 -0.09438 0.000001000.00000 66 A40 0.03214 -0.01430 0.000001000.00000 67 A41 -0.06032 0.05341 0.000001000.00000 68 A42 -0.00517 0.01669 0.000001000.00000 69 A43 -0.01616 -0.00737 0.000001000.00000 70 A44 -0.10384 0.10506 0.000001000.00000 71 A45 -0.00378 0.00285 0.000001000.00000 72 A46 0.00342 -0.01091 0.000001000.00000 73 A47 0.00035 0.00807 0.000001000.00000 74 A48 0.00109 -0.01124 0.000001000.00000 75 A49 -0.00260 0.00286 0.000001000.00000 76 A50 0.00149 0.00838 0.000001000.00000 77 A51 0.01139 -0.01091 0.000001000.00000 78 D1 -0.12845 0.10691 0.000001000.00000 79 D2 0.04378 -0.02848 0.000001000.00000 80 D3 -0.09289 0.05270 0.000001000.00000 81 D4 -0.16593 0.10923 0.000001000.00000 82 D5 0.00630 -0.02616 0.000001000.00000 83 D6 -0.13037 0.05502 0.000001000.00000 84 D7 0.00619 0.00075 0.000001000.00000 85 D8 -0.02652 -0.00271 0.000001000.00000 86 D9 0.04027 0.00432 0.000001000.00000 87 D10 0.00756 0.00086 0.000001000.00000 88 D11 0.10176 -0.08690 0.000001000.00000 89 D12 0.10907 -0.08969 0.000001000.00000 90 D13 0.11090 -0.09936 0.000001000.00000 91 D14 -0.06366 0.04207 0.000001000.00000 92 D15 -0.05635 0.03929 0.000001000.00000 93 D16 -0.05452 0.02961 0.000001000.00000 94 D17 0.05248 -0.03233 0.000001000.00000 95 D18 0.05979 -0.03512 0.000001000.00000 96 D19 0.06162 -0.04479 0.000001000.00000 97 D20 -0.09450 0.04389 0.000001000.00000 98 D21 0.07913 -0.09007 0.000001000.00000 99 D22 0.00650 0.00218 0.000001000.00000 100 D23 -0.01304 0.01975 0.000001000.00000 101 D24 -0.00793 -0.00642 0.000001000.00000 102 D25 -0.02507 0.01716 0.000001000.00000 103 D26 -0.04461 0.03473 0.000001000.00000 104 D27 -0.03949 0.00856 0.000001000.00000 105 D28 -0.00152 0.00563 0.000001000.00000 106 D29 -0.02105 0.02320 0.000001000.00000 107 D30 -0.01594 -0.00297 0.000001000.00000 108 D31 0.12856 -0.11177 0.000001000.00000 109 D32 0.16460 -0.11409 0.000001000.00000 110 D33 -0.04039 0.03239 0.000001000.00000 111 D34 -0.00435 0.03007 0.000001000.00000 112 D35 0.02269 -0.03019 0.000001000.00000 113 D36 0.05873 -0.03251 0.000001000.00000 114 D37 -0.13656 0.11044 0.000001000.00000 115 D38 -0.12635 0.09086 0.000001000.00000 116 D39 -0.13426 0.09200 0.000001000.00000 117 D40 0.02536 -0.03379 0.000001000.00000 118 D41 0.03558 -0.05337 0.000001000.00000 119 D42 0.02767 -0.05224 0.000001000.00000 120 D43 -0.01881 0.02402 0.000001000.00000 121 D44 -0.00860 0.00444 0.000001000.00000 122 D45 -0.01651 0.00558 0.000001000.00000 123 D46 -0.00452 0.00650 0.000001000.00000 124 D47 -0.02163 0.01100 0.000001000.00000 125 D48 -0.00921 0.01250 0.000001000.00000 126 D49 0.01762 -0.00198 0.000001000.00000 127 D50 0.00051 0.00251 0.000001000.00000 128 D51 0.01294 0.00401 0.000001000.00000 129 D52 0.00402 0.01964 0.000001000.00000 130 D53 -0.01310 0.02413 0.000001000.00000 131 D54 -0.00067 0.02563 0.000001000.00000 132 D55 0.01988 -0.00644 0.000001000.00000 133 D56 0.00812 0.01086 0.000001000.00000 134 D57 0.01814 0.01331 0.000001000.00000 135 D58 0.03190 -0.01860 0.000001000.00000 136 D59 0.02015 -0.00129 0.000001000.00000 137 D60 0.03017 0.00115 0.000001000.00000 138 D61 0.02239 -0.01739 0.000001000.00000 139 D62 0.01063 -0.00009 0.000001000.00000 140 D63 0.02065 0.00236 0.000001000.00000 141 D64 0.05421 -0.04232 0.000001000.00000 142 D65 0.00936 -0.00985 0.000001000.00000 143 D66 -0.11667 0.10065 0.000001000.00000 144 D67 0.05344 -0.02446 0.000001000.00000 145 D68 0.12296 -0.13488 0.000001000.00000 146 D69 -0.00307 -0.02438 0.000001000.00000 147 D70 0.16704 -0.14949 0.000001000.00000 148 D71 -0.04469 0.02366 0.000001000.00000 149 D72 -0.17072 0.13416 0.000001000.00000 150 D73 -0.00062 0.00905 0.000001000.00000 151 D74 -0.03406 -0.01523 0.000001000.00000 152 D75 -0.03771 -0.01495 0.000001000.00000 153 D76 -0.17041 0.11660 0.000001000.00000 154 D77 -0.17407 0.11688 0.000001000.00000 155 D78 -0.00072 -0.04158 0.000001000.00000 156 D79 -0.00438 -0.04130 0.000001000.00000 157 D80 0.09824 -0.09974 0.000001000.00000 158 D81 -0.09249 0.04997 0.000001000.00000 159 D82 0.04364 0.01087 0.000001000.00000 160 D83 0.03819 0.01122 0.000001000.00000 161 D84 0.00542 0.02599 0.000001000.00000 162 D85 -0.00002 0.02634 0.000001000.00000 163 D86 0.17940 -0.11085 0.000001000.00000 164 D87 0.17396 -0.11050 0.000001000.00000 165 D88 0.00754 0.05779 0.000001000.00000 166 D89 0.00465 0.05801 0.000001000.00000 167 D90 -0.00796 -0.05212 0.000001000.00000 168 D91 -0.00364 -0.05239 0.000001000.00000 RFO step: Lambda0=1.103363437D-06 Lambda=-6.93615833D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02123296 RMS(Int)= 0.00020828 Iteration 2 RMS(Cart)= 0.00026131 RMS(Int)= 0.00006023 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63149 0.00137 0.00000 0.00569 0.00572 2.63721 R2 2.64138 -0.00050 0.00000 -0.00194 -0.00193 2.63945 R3 2.07777 0.00001 0.00000 -0.00010 -0.00010 2.07767 R4 2.81442 0.00017 0.00000 0.00093 0.00092 2.81533 R5 2.08370 -0.00016 0.00000 -0.00186 -0.00184 2.08186 R6 4.10716 0.00016 0.00000 0.00028 0.00016 4.10732 R7 2.63319 0.00088 0.00000 0.00295 0.00293 2.63613 R8 2.81628 -0.00025 0.00000 -0.00177 -0.00175 2.81452 R9 2.08298 0.00001 0.00000 0.00024 0.00024 2.08323 R10 4.09881 0.00015 0.00000 -0.00837 -0.00836 4.09045 R11 2.07755 0.00003 0.00000 0.00026 0.00026 2.07781 R12 2.12418 0.00003 0.00000 -0.00039 -0.00039 2.12380 R13 2.12788 -0.00001 0.00000 0.00060 0.00060 2.12848 R14 2.87586 0.00023 0.00000 0.00114 0.00115 2.87701 R15 2.12394 0.00004 0.00000 0.00028 0.00028 2.12421 R16 2.12821 -0.00001 0.00000 -0.00022 -0.00022 2.12799 R17 4.73956 0.00019 0.00000 -0.03824 -0.03817 4.70139 R18 2.06470 0.00007 0.00000 0.00040 0.00040 2.06510 R19 2.66621 -0.00069 0.00000 -0.00395 -0.00395 2.66226 R20 2.81192 0.00022 0.00000 0.00214 0.00213 2.81405 R21 2.06488 -0.00019 0.00000 -0.00069 -0.00067 2.06422 R22 2.81178 -0.00006 0.00000 -0.00048 -0.00046 2.81131 R23 2.30646 0.00004 0.00000 -0.00015 -0.00015 2.30631 R24 2.66374 -0.00001 0.00000 0.00006 0.00004 2.66378 R25 2.66358 0.00006 0.00000 0.00078 0.00077 2.66435 R26 2.30647 0.00009 0.00000 0.00007 0.00007 2.30654 A1 2.06076 -0.00008 0.00000 0.00168 0.00164 2.06240 A2 2.10854 0.00007 0.00000 -0.00124 -0.00122 2.10732 A3 2.10107 0.00000 0.00000 0.00016 0.00017 2.10125 A4 2.09317 -0.00020 0.00000 -0.00891 -0.00893 2.08424 A5 2.10214 0.00006 0.00000 0.00334 0.00335 2.10548 A6 1.61404 0.00009 0.00000 0.00165 0.00157 1.61561 A7 2.02040 0.00019 0.00000 0.00642 0.00646 2.02686 A8 1.74540 -0.00035 0.00000 -0.00394 -0.00398 1.74142 A9 1.69928 0.00011 0.00000 -0.00014 -0.00011 1.69917 A10 2.08769 0.00016 0.00000 0.00262 0.00258 2.09027 A11 2.10185 -0.00005 0.00000 -0.00240 -0.00238 2.09946 A12 1.62064 0.00004 0.00000 -0.00275 -0.00278 1.61786 A13 2.02144 -0.00005 0.00000 0.00101 0.00103 2.02248 A14 1.74350 -0.00021 0.00000 -0.00074 -0.00080 1.74270 A15 1.70637 0.00001 0.00000 0.00039 0.00047 1.70684 A16 2.06063 0.00007 0.00000 0.00179 0.00172 2.06235 A17 2.10118 -0.00007 0.00000 -0.00018 -0.00014 2.10104 A18 2.10882 0.00000 0.00000 -0.00190 -0.00186 2.10695 A19 1.92386 -0.00012 0.00000 0.00052 0.00055 1.92442 A20 1.87491 -0.00004 0.00000 -0.00395 -0.00386 1.87105 A21 1.97904 0.00020 0.00000 0.00480 0.00459 1.98362 A22 1.85478 0.00005 0.00000 0.00102 0.00099 1.85577 A23 1.92002 -0.00005 0.00000 0.00059 0.00061 1.92063 A24 1.90647 -0.00006 0.00000 -0.00337 -0.00327 1.90320 A25 1.98185 -0.00008 0.00000 -0.00093 -0.00110 1.98075 A26 1.92499 -0.00006 0.00000 -0.00101 -0.00093 1.92406 A27 1.87129 0.00005 0.00000 0.00330 0.00332 1.87461 A28 1.91914 0.00010 0.00000 0.00153 0.00152 1.92066 A29 1.90627 -0.00002 0.00000 -0.00193 -0.00182 1.90445 A30 1.85533 0.00001 0.00000 -0.00096 -0.00098 1.85435 A31 1.27303 -0.00008 0.00000 0.00676 0.00669 1.27972 A32 1.56518 -0.00011 0.00000 0.00909 0.00920 1.57439 A33 1.87662 0.00017 0.00000 -0.00317 -0.00343 1.87320 A34 1.74505 -0.00028 0.00000 -0.01234 -0.01230 1.73275 A35 2.19519 0.00009 0.00000 0.00474 0.00474 2.19992 A36 2.10152 -0.00008 0.00000 -0.00316 -0.00318 2.09835 A37 1.86641 0.00009 0.00000 0.00065 0.00067 1.86709 A38 1.87184 0.00012 0.00000 0.00780 0.00764 1.87948 A39 1.56360 -0.00004 0.00000 -0.01122 -0.01118 1.55241 A40 1.73129 -0.00007 0.00000 0.00991 0.00994 1.74123 A41 2.20112 -0.00009 0.00000 -0.00100 -0.00096 2.20016 A42 1.86737 0.00015 0.00000 0.00107 0.00103 1.86839 A43 2.10438 -0.00006 0.00000 -0.00253 -0.00252 2.10186 A44 1.40017 0.00007 0.00000 0.01699 0.01698 1.41715 A45 2.35342 0.00002 0.00000 0.00005 0.00005 2.35347 A46 1.90402 -0.00014 0.00000 -0.00138 -0.00139 1.90263 A47 2.02573 0.00011 0.00000 0.00133 0.00134 2.02707 A48 1.90354 -0.00007 0.00000 -0.00067 -0.00064 1.90290 A49 2.35335 0.00001 0.00000 0.00067 0.00066 2.35401 A50 2.02629 0.00005 0.00000 0.00000 -0.00002 2.02627 A51 1.88319 -0.00003 0.00000 0.00030 0.00029 1.88349 D1 -0.59951 0.00017 0.00000 0.00132 0.00134 -0.59817 D2 2.94468 -0.00003 0.00000 -0.00254 -0.00260 2.94208 D3 1.19879 -0.00023 0.00000 -0.00387 -0.00393 1.19487 D4 2.71275 0.00021 0.00000 -0.00269 -0.00265 2.71009 D5 -0.02625 0.00001 0.00000 -0.00656 -0.00659 -0.03284 D6 -1.77213 -0.00018 0.00000 -0.00789 -0.00792 -1.78005 D7 0.00227 0.00002 0.00000 -0.01003 -0.01003 -0.00776 D8 -2.97108 0.00008 0.00000 -0.00796 -0.00795 -2.97904 D9 2.97396 -0.00002 0.00000 -0.00618 -0.00620 2.96776 D10 0.00060 0.00004 0.00000 -0.00411 -0.00412 -0.00352 D11 2.72629 -0.00008 0.00000 0.02796 0.02791 2.75420 D12 -1.54313 -0.00011 0.00000 0.02724 0.02722 -1.51591 D13 0.56508 -0.00008 0.00000 0.02327 0.02329 0.58837 D14 -0.79977 0.00008 0.00000 0.03117 0.03119 -0.76858 D15 1.21400 0.00006 0.00000 0.03045 0.03050 1.24449 D16 -2.96098 0.00009 0.00000 0.02648 0.02657 -2.93441 D17 1.00269 0.00008 0.00000 0.03079 0.03080 1.03349 D18 3.01645 0.00005 0.00000 0.03007 0.03012 3.04657 D19 -1.15852 0.00008 0.00000 0.02610 0.02619 -1.13233 D20 -1.32247 -0.00023 0.00000 -0.00688 -0.00693 -1.32941 D21 2.20570 -0.00034 0.00000 -0.00723 -0.00737 2.19833 D22 -1.05309 0.00020 0.00000 0.02972 0.02973 -1.02336 D23 1.18002 0.00012 0.00000 0.02611 0.02610 1.20612 D24 -2.99242 0.00004 0.00000 0.02235 0.02229 -2.97013 D25 1.05842 -0.00004 0.00000 0.02034 0.02031 1.07873 D26 -2.99166 -0.00012 0.00000 0.01673 0.01668 -2.97498 D27 -0.88091 -0.00020 0.00000 0.01297 0.01287 -0.86804 D28 3.11599 0.00011 0.00000 0.02606 0.02606 -3.14113 D29 -0.93409 0.00002 0.00000 0.02245 0.02244 -0.91165 D30 1.17666 -0.00006 0.00000 0.01869 0.01863 1.19529 D31 0.60122 -0.00001 0.00000 -0.00102 -0.00106 0.60017 D32 -2.70938 -0.00008 0.00000 -0.00293 -0.00297 -2.71235 D33 -2.95595 0.00014 0.00000 0.00259 0.00257 -2.95337 D34 0.01664 0.00008 0.00000 0.00069 0.00066 0.01730 D35 -1.19782 0.00018 0.00000 0.00099 0.00106 -1.19676 D36 1.77476 0.00011 0.00000 -0.00091 -0.00085 1.77391 D37 -0.58407 0.00005 0.00000 0.02576 0.02570 -0.55836 D38 -2.74707 0.00003 0.00000 0.02521 0.02523 -2.72183 D39 1.52314 0.00002 0.00000 0.02504 0.02503 1.54817 D40 2.95460 -0.00010 0.00000 0.02313 0.02304 2.97765 D41 0.79161 -0.00012 0.00000 0.02257 0.02257 0.81418 D42 -1.22138 -0.00013 0.00000 0.02240 0.02237 -1.19901 D43 1.14472 0.00002 0.00000 0.02277 0.02262 1.16734 D44 -1.01828 0.00000 0.00000 0.02222 0.02215 -0.99613 D45 -3.03126 -0.00002 0.00000 0.02205 0.02195 -3.00931 D46 -1.20621 0.00001 0.00000 0.01774 0.01769 -1.18852 D47 1.02227 0.00010 0.00000 0.02567 0.02561 1.04788 D48 2.96754 0.00014 0.00000 0.02034 0.02034 2.98789 D49 2.96986 -0.00013 0.00000 0.01580 0.01581 2.98568 D50 -1.08484 -0.00004 0.00000 0.02373 0.02373 -1.06111 D51 0.86043 -0.00001 0.00000 0.01841 0.01847 0.87890 D52 0.90976 -0.00003 0.00000 0.01482 0.01480 0.92456 D53 3.13824 0.00006 0.00000 0.02276 0.02272 -3.12222 D54 -1.19967 0.00010 0.00000 0.01743 0.01746 -1.18221 D55 0.01337 -0.00007 0.00000 -0.03514 -0.03519 -0.02182 D56 2.17954 -0.00014 0.00000 -0.03597 -0.03604 2.14350 D57 -2.07402 -0.00008 0.00000 -0.03737 -0.03742 -2.11144 D58 -2.14994 -0.00003 0.00000 -0.03978 -0.03976 -2.18970 D59 0.01623 -0.00010 0.00000 -0.04060 -0.04061 -0.02438 D60 2.04585 -0.00003 0.00000 -0.04201 -0.04198 2.00387 D61 2.10367 -0.00003 0.00000 -0.03940 -0.03941 2.06426 D62 -2.01334 -0.00009 0.00000 -0.04022 -0.04026 -2.05360 D63 0.01628 -0.00003 0.00000 -0.04163 -0.04164 -0.02536 D64 -0.82341 0.00002 0.00000 0.01459 0.01466 -0.80875 D65 0.01736 -0.00012 0.00000 -0.03151 -0.03155 -0.01419 D66 -1.77238 -0.00012 0.00000 -0.02250 -0.02247 -1.79484 D67 1.86139 -0.00009 0.00000 -0.01679 -0.01680 1.84458 D68 1.81023 -0.00009 0.00000 -0.01972 -0.01979 1.79043 D69 0.02049 -0.00009 0.00000 -0.01071 -0.01071 0.00978 D70 -2.62893 -0.00006 0.00000 -0.00500 -0.00505 -2.63399 D71 -1.84370 0.00009 0.00000 -0.01657 -0.01659 -1.86029 D72 2.64974 0.00009 0.00000 -0.00756 -0.00751 2.64224 D73 0.00032 0.00011 0.00000 -0.00185 -0.00184 -0.00152 D74 1.20493 -0.00017 0.00000 0.01145 0.01160 1.21653 D75 -1.94080 -0.00021 0.00000 0.01055 0.01073 -1.93007 D76 -0.46273 0.00015 0.00000 0.00892 0.00889 -0.45383 D77 2.67472 0.00011 0.00000 0.00802 0.00802 2.68275 D78 -3.12502 -0.00007 0.00000 0.00327 0.00321 -3.12181 D79 0.01243 -0.00011 0.00000 0.00237 0.00234 0.01477 D80 2.30472 0.00004 0.00000 -0.00382 -0.00401 2.30071 D81 -1.38944 0.00006 0.00000 -0.00927 -0.00940 -1.39884 D82 1.92991 0.00007 0.00000 0.01342 0.01334 1.94325 D83 -1.21742 0.00015 0.00000 0.01398 0.01392 -1.20350 D84 -0.01297 -0.00008 0.00000 0.00075 0.00078 -0.01220 D85 3.12289 0.00001 0.00000 0.00131 0.00136 3.12424 D86 -2.69521 -0.00004 0.00000 0.00565 0.00560 -2.68961 D87 0.44065 0.00005 0.00000 0.00621 0.00618 0.44683 D88 -0.02055 0.00006 0.00000 -0.00189 -0.00184 -0.02239 D89 3.11777 0.00003 0.00000 -0.00260 -0.00253 3.11524 D90 0.02074 0.00001 0.00000 0.00074 0.00070 0.02144 D91 -3.11632 -0.00006 0.00000 0.00029 0.00024 -3.11608 Item Value Threshold Converged? Maximum Force 0.001373 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.094705 0.001800 NO RMS Displacement 0.021220 0.001200 NO Predicted change in Energy=-3.546355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.736822 -0.081634 -0.032033 2 6 0 -3.618641 0.791474 1.050222 3 6 0 -2.451085 -1.651058 1.240725 4 6 0 -3.139990 -1.340456 0.068163 5 6 0 -3.604842 0.242558 2.435154 6 1 0 -3.114841 0.970424 3.137423 7 1 0 -4.676917 0.153392 2.768849 8 6 0 -2.935233 -1.120277 2.545382 9 1 0 -2.089810 -1.075511 3.284858 10 1 0 -3.675146 -1.862486 2.957344 11 1 0 -1.820677 -2.553921 1.292683 12 1 0 -3.905060 1.850619 0.950929 13 6 0 -0.881798 -0.221175 0.818649 14 1 0 -0.547031 -0.831337 -0.023879 15 6 0 -1.483786 1.049742 0.734307 16 1 0 -1.706368 1.596050 -0.185043 17 1 0 -3.076935 -1.997552 -0.811164 18 1 0 -4.146077 0.265121 -0.991758 19 6 0 -0.154583 -0.272512 2.117123 20 6 0 -1.131281 1.782925 1.979852 21 8 0 0.537298 -1.102972 2.683801 22 8 0 -0.343162 0.947473 2.797621 23 8 0 -1.364290 2.898067 2.417974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395550 0.000000 3 C 2.395021 2.713934 0.000000 4 C 1.396739 2.395552 1.394979 0.000000 5 C 2.491893 1.489811 2.518650 2.885250 0.000000 6 H 3.396930 2.154587 3.303060 3.842025 1.123865 7 H 2.963773 2.116784 3.247388 3.447815 1.126342 8 C 2.892126 2.521376 1.489382 2.495399 1.522447 9 H 3.834345 3.288853 2.154125 3.394142 2.180511 10 H 3.480174 3.268610 2.118916 2.984337 2.169985 11 H 3.396865 3.805671 1.102396 2.170837 3.508388 12 H 2.174423 1.101673 3.802600 3.398171 2.208827 13 C 2.982330 2.927353 2.164573 2.629725 3.200486 14 H 3.276719 3.636206 2.428290 2.644072 4.068207 15 C 2.635044 2.173502 2.913151 2.983254 2.836073 16 H 2.638328 2.414541 3.623690 3.277568 3.507361 17 H 2.171000 3.396597 2.173015 1.099531 3.979367 18 H 1.099455 2.173688 3.395397 2.171064 3.469463 19 C 4.181834 3.777571 2.818224 3.775102 3.502960 20 C 3.783266 2.834457 3.752390 4.176718 2.949328 21 O 5.165945 4.850704 3.363525 4.518895 4.362293 22 O 4.536841 3.715711 3.690478 4.528444 3.356613 23 O 4.528803 3.374993 4.823025 5.161375 3.474492 6 7 8 9 10 6 H 0.000000 7 H 1.800964 0.000000 8 C 2.180321 2.169247 0.000000 9 H 2.293093 2.910257 1.124086 0.000000 10 H 2.893398 2.258947 1.126081 1.799969 0.000000 11 H 4.183173 4.203180 2.206089 2.495374 2.586162 12 H 2.485950 2.604069 3.508428 4.159879 4.226785 13 C 3.432652 4.283283 2.829591 2.875999 3.882102 14 H 4.453518 5.081828 3.519673 3.658897 4.442529 15 C 2.905443 3.890872 3.177369 3.374801 4.269078 16 H 3.662511 4.430677 4.042742 4.395962 5.070715 17 H 4.939804 4.472471 3.472189 4.313000 3.818082 18 H 4.314051 3.799531 3.987083 4.931021 4.510420 19 C 3.368831 4.588861 2.938388 2.398648 3.953271 20 C 2.436111 3.981134 3.464483 3.285190 4.551457 21 O 4.224081 5.364114 3.475331 2.695128 4.289099 22 O 2.792525 4.405999 3.325364 2.716734 4.361594 23 O 2.701451 4.316230 4.316385 4.131245 5.319195 11 12 13 14 15 11 H 0.000000 12 H 4.884816 0.000000 13 C 2.558888 3.667416 0.000000 14 H 2.514519 4.406756 1.092803 0.000000 15 C 3.662195 2.559471 1.408806 2.234013 0.000000 16 H 4.406699 2.487867 2.233745 2.694855 1.092336 17 H 2.512748 4.312677 3.260435 2.894874 3.769961 18 H 4.309658 2.519112 3.764249 3.884861 3.268443 19 C 2.942856 4.464725 1.489132 2.247263 2.329661 20 C 4.444739 2.959242 2.329603 3.345243 1.487683 21 O 3.098469 5.609018 2.504035 2.929349 3.538289 22 O 4.087499 4.112549 2.360550 3.341644 2.359820 23 O 5.585584 3.115265 3.538405 4.531998 2.503062 16 17 18 19 20 16 H 0.000000 17 H 3.896724 0.000000 18 H 2.893845 2.509057 0.000000 19 C 3.346570 4.482273 5.087849 0.000000 20 C 2.247759 5.085996 4.497020 2.279825 0.000000 21 O 4.533103 5.106637 6.108634 1.220446 3.407066 22 O 3.342943 5.400928 5.411761 1.409610 1.409914 23 O 2.930523 6.109629 5.128061 3.406827 1.220568 21 22 23 21 O 0.000000 22 O 2.234388 0.000000 23 O 4.437906 2.234201 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 2.314970 -0.665823 -0.673178 2 6 0 1.391925 -1.348788 0.119983 3 6 0 1.346664 1.364615 0.148908 4 6 0 2.294683 0.730642 -0.654399 5 6 0 0.986954 -0.772245 1.432665 6 1 0 -0.008205 -1.187281 1.749646 7 1 0 1.735280 -1.125521 2.196768 8 6 0 0.945383 0.749587 1.444659 9 1 0 -0.078507 1.104725 1.743147 10 1 0 1.653451 1.131660 2.232515 11 1 0 1.178525 2.450408 0.059135 12 1 0 1.242475 -2.433627 -0.000316 13 6 0 -0.297426 0.708950 -1.097065 14 1 0 0.050835 1.357515 -1.904715 15 6 0 -0.284854 -0.699794 -1.101218 16 1 0 0.082561 -1.337150 -1.908671 17 1 0 2.896076 1.305236 -1.373522 18 1 0 2.929843 -1.203339 -1.409255 19 6 0 -1.435568 1.131061 -0.234530 20 6 0 -1.412356 -1.148638 -0.240707 21 8 0 -1.909910 2.204637 0.100017 22 8 0 -2.073133 -0.016609 0.278661 23 8 0 -1.865030 -2.233030 0.089391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198456 0.8815377 0.6756967 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6034764151 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503805283014E-01 A.U. after 15 cycles Convg = 0.3312D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197202 0.000600727 0.000728976 2 6 0.000987684 -0.002093889 -0.000722902 3 6 -0.000156039 -0.000280971 -0.000726481 4 6 -0.000158885 0.000450982 0.000128683 5 6 -0.000255664 0.000306859 0.000249506 6 1 0.000225418 0.000020004 -0.000095318 7 1 0.000005320 0.000129740 0.000090459 8 6 -0.000277949 0.000371762 -0.000023267 9 1 -0.000156247 -0.000027906 0.000113473 10 1 -0.000028927 -0.000031899 -0.000055588 11 1 0.000190282 0.000135940 0.000142274 12 1 -0.000367646 0.000005020 0.000107374 13 6 0.000932524 -0.001414319 0.000666284 14 1 -0.000290821 -0.000018771 -0.000017644 15 6 -0.000908968 0.001439178 -0.000368157 16 1 0.000414894 0.000193293 -0.000260495 17 1 -0.000027728 0.000010187 0.000013998 18 1 0.000025551 0.000000770 -0.000002481 19 6 0.000021822 0.000421816 -0.000313142 20 6 -0.000023238 -0.000066342 0.000271294 21 8 -0.000065694 -0.000050750 0.000073249 22 8 0.000192182 0.000045694 -0.000041801 23 8 -0.000080668 -0.000147122 0.000041705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002093889 RMS 0.000475894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000984335 RMS 0.000164449 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 8 9 11 12 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05151 0.00118 0.00381 0.00700 0.00823 Eigenvalues --- 0.00860 0.01012 0.01473 0.01532 0.01700 Eigenvalues --- 0.01813 0.01963 0.02203 0.02384 0.02826 Eigenvalues --- 0.02982 0.03162 0.03247 0.03309 0.03547 Eigenvalues --- 0.03671 0.03699 0.03830 0.04258 0.04345 Eigenvalues --- 0.05539 0.06966 0.07390 0.07679 0.07775 Eigenvalues --- 0.08319 0.10904 0.11159 0.11290 0.11673 Eigenvalues --- 0.12457 0.14310 0.15468 0.16744 0.22382 Eigenvalues --- 0.27946 0.28186 0.29376 0.30401 0.31712 Eigenvalues --- 0.31801 0.31900 0.33704 0.34167 0.35258 Eigenvalues --- 0.35369 0.36514 0.36864 0.37442 0.39041 Eigenvalues --- 0.39629 0.42535 0.47416 0.51122 0.59954 Eigenvalues --- 0.63799 1.19738 1.206081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D70 D72 1 0.59268 0.48387 0.16418 -0.14002 0.13212 D68 R19 D76 D31 D37 1 -0.12345 -0.12171 0.11268 -0.11213 0.11158 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05278 -0.10211 -0.00008 -0.05151 2 R2 -0.02461 0.10345 0.00012 0.00118 3 R3 -0.00286 0.00022 0.00015 0.00381 4 R4 0.01965 -0.00448 0.00025 0.00700 5 R5 0.01153 -0.00694 0.00024 0.00823 6 R6 -0.34258 0.48387 0.00003 0.00860 7 R7 0.05866 -0.10265 0.00005 0.01012 8 R8 0.01871 -0.01019 -0.00011 0.01473 9 R9 0.00725 -0.00217 -0.00026 0.01532 10 R10 -0.53360 0.59268 -0.00015 0.01700 11 R11 -0.00289 0.00021 -0.00001 0.01813 12 R12 -0.00139 -0.00145 -0.00015 0.01963 13 R13 -0.00319 -0.00005 0.00006 0.02203 14 R14 -0.00305 0.00760 0.00014 0.02384 15 R15 -0.00173 -0.00142 -0.00003 0.02826 16 R16 -0.00283 0.00072 -0.00026 0.02982 17 R17 0.08102 0.16418 0.00005 0.03162 18 R18 0.01283 -0.00452 0.00023 0.03247 19 R19 0.06031 -0.12171 -0.00030 0.03309 20 R20 0.00693 0.01327 0.00026 0.03547 21 R21 0.01019 -0.00650 0.00018 0.03671 22 R22 0.00633 0.01306 -0.00005 0.03699 23 R23 0.00011 -0.00428 0.00001 0.03830 24 R24 0.00257 0.00061 0.00036 0.04258 25 R25 0.00168 -0.00097 0.00001 0.04345 26 R26 0.00008 -0.00400 0.00012 0.05539 27 A1 -0.01759 0.01679 0.00035 0.06966 28 A2 -0.00459 0.02020 0.00023 0.07390 29 A3 0.02716 -0.03661 0.00036 0.07679 30 A4 -0.04084 0.02193 0.00035 0.07775 31 A5 -0.01285 0.01183 -0.00011 0.08319 32 A6 0.04342 -0.03488 -0.00013 0.10904 33 A7 -0.00585 0.01207 0.00010 0.11159 34 A8 0.01447 -0.03376 -0.00001 0.11290 35 A9 0.09554 -0.04993 0.00009 0.11673 36 A10 -0.04888 0.02740 0.00047 0.12457 37 A11 -0.00764 0.02438 -0.00009 0.14310 38 A12 0.08177 -0.05495 0.00013 0.15468 39 A13 -0.00416 -0.00037 -0.00030 0.16744 40 A14 0.05708 -0.05004 0.00083 0.22382 41 A15 0.01210 -0.02276 0.00011 0.27946 42 A16 -0.01189 0.01788 -0.00014 0.28186 43 A17 0.02403 -0.03686 0.00042 0.29376 44 A18 -0.00703 0.01974 -0.00017 0.30401 45 A19 -0.00476 -0.00104 -0.00029 0.31712 46 A20 0.00552 -0.01253 0.00006 0.31801 47 A21 -0.00981 0.01891 0.00007 0.31900 48 A22 0.00585 0.00375 -0.00046 0.33704 49 A23 0.00079 -0.00110 -0.00024 0.34167 50 A24 0.00372 -0.00936 0.00051 0.35258 51 A25 -0.01041 0.01420 0.00011 0.35369 52 A26 -0.00261 0.00123 -0.00006 0.36514 53 A27 0.00345 -0.01429 -0.00043 0.36864 54 A28 -0.00025 0.00588 -0.00017 0.37442 55 A29 0.00514 -0.01381 -0.00036 0.39041 56 A30 0.00598 0.00552 0.00021 0.39629 57 A31 -0.08995 0.05587 -0.00009 0.42535 58 A32 0.09393 -0.09346 -0.00075 0.47416 59 A33 0.01789 -0.02096 -0.00015 0.51122 60 A34 0.04663 -0.03031 -0.00061 0.59954 61 A35 -0.05599 0.04859 0.00016 0.63799 62 A36 -0.01733 0.01034 -0.00007 1.19738 63 A37 -0.00980 0.01744 -0.00002 1.20608 64 A38 0.02365 -0.00836 0.000001000.00000 65 A39 0.10279 -0.09007 0.000001000.00000 66 A40 0.03043 -0.01846 0.000001000.00000 67 A41 -0.05957 0.04958 0.000001000.00000 68 A42 -0.00622 0.01824 0.000001000.00000 69 A43 -0.01601 -0.00741 0.000001000.00000 70 A44 -0.10709 0.10047 0.000001000.00000 71 A45 -0.00360 0.00308 0.000001000.00000 72 A46 0.00333 -0.01141 0.000001000.00000 73 A47 0.00025 0.00832 0.000001000.00000 74 A48 0.00162 -0.01149 0.000001000.00000 75 A49 -0.00291 0.00264 0.000001000.00000 76 A50 0.00127 0.00886 0.000001000.00000 77 A51 0.01127 -0.01134 0.000001000.00000 78 D1 -0.12793 0.10831 0.000001000.00000 79 D2 0.04383 -0.02558 0.000001000.00000 80 D3 -0.09267 0.05241 0.000001000.00000 81 D4 -0.16419 0.10924 0.000001000.00000 82 D5 0.00757 -0.02465 0.000001000.00000 83 D6 -0.12893 0.05334 0.000001000.00000 84 D7 0.00830 0.00105 0.000001000.00000 85 D8 -0.02447 -0.00601 0.000001000.00000 86 D9 0.04130 0.00573 0.000001000.00000 87 D10 0.00853 -0.00132 0.000001000.00000 88 D11 0.09597 -0.08767 0.000001000.00000 89 D12 0.10350 -0.09072 0.000001000.00000 90 D13 0.10592 -0.09943 0.000001000.00000 91 D14 -0.06937 0.04017 0.000001000.00000 92 D15 -0.06184 0.03712 0.000001000.00000 93 D16 -0.05942 0.02840 0.000001000.00000 94 D17 0.04683 -0.03218 0.000001000.00000 95 D18 0.05436 -0.03523 0.000001000.00000 96 D19 0.05678 -0.04394 0.000001000.00000 97 D20 -0.09319 0.04144 0.000001000.00000 98 D21 0.08079 -0.09041 0.000001000.00000 99 D22 0.00050 0.00284 0.000001000.00000 100 D23 -0.01815 0.01914 0.000001000.00000 101 D24 -0.01253 -0.00694 0.000001000.00000 102 D25 -0.02937 0.01229 0.000001000.00000 103 D26 -0.04802 0.02859 0.000001000.00000 104 D27 -0.04240 0.00250 0.000001000.00000 105 D28 -0.00671 0.00359 0.000001000.00000 106 D29 -0.02536 0.01989 0.000001000.00000 107 D30 -0.01974 -0.00620 0.000001000.00000 108 D31 0.12865 -0.11213 0.000001000.00000 109 D32 0.16469 -0.11080 0.000001000.00000 110 D33 -0.04024 0.03002 0.000001000.00000 111 D34 -0.00420 0.03135 0.000001000.00000 112 D35 0.02202 -0.02588 0.000001000.00000 113 D36 0.05806 -0.02455 0.000001000.00000 114 D37 -0.14104 0.11158 0.000001000.00000 115 D38 -0.13102 0.09242 0.000001000.00000 116 D39 -0.13867 0.09319 0.000001000.00000 117 D40 0.02086 -0.02984 0.000001000.00000 118 D41 0.03088 -0.04899 0.000001000.00000 119 D42 0.02322 -0.04822 0.000001000.00000 120 D43 -0.02275 0.02356 0.000001000.00000 121 D44 -0.01273 0.00441 0.000001000.00000 122 D45 -0.02039 0.00518 0.000001000.00000 123 D46 -0.00837 -0.00206 0.000001000.00000 124 D47 -0.02667 0.00770 0.000001000.00000 125 D48 -0.01349 0.00843 0.000001000.00000 126 D49 0.01397 -0.00962 0.000001000.00000 127 D50 -0.00434 0.00015 0.000001000.00000 128 D51 0.00884 0.00087 0.000001000.00000 129 D52 0.00091 0.00930 0.000001000.00000 130 D53 -0.01740 0.01907 0.000001000.00000 131 D54 -0.00422 0.01980 0.000001000.00000 132 D55 0.02635 -0.00824 0.000001000.00000 133 D56 0.01508 0.00833 0.000001000.00000 134 D57 0.02512 0.01034 0.000001000.00000 135 D58 0.03927 -0.01998 0.000001000.00000 136 D59 0.02799 -0.00341 0.000001000.00000 137 D60 0.03803 -0.00140 0.000001000.00000 138 D61 0.02962 -0.01848 0.000001000.00000 139 D62 0.01835 -0.00190 0.000001000.00000 140 D63 0.02839 0.00010 0.000001000.00000 141 D64 0.05019 -0.04188 0.000001000.00000 142 D65 0.01380 -0.00575 0.000001000.00000 143 D66 -0.11318 0.09674 0.000001000.00000 144 D67 0.05530 -0.02232 0.000001000.00000 145 D68 0.12596 -0.12345 0.000001000.00000 146 D69 -0.00103 -0.02096 0.000001000.00000 147 D70 0.16746 -0.14002 0.000001000.00000 148 D71 -0.04181 0.02963 0.000001000.00000 149 D72 -0.16880 0.13212 0.000001000.00000 150 D73 -0.00032 0.01306 0.000001000.00000 151 D74 -0.03619 -0.01341 0.000001000.00000 152 D75 -0.03957 -0.01588 0.000001000.00000 153 D76 -0.17111 0.11268 0.000001000.00000 154 D77 -0.17449 0.11021 0.000001000.00000 155 D78 -0.00136 -0.04291 0.000001000.00000 156 D79 -0.00474 -0.04538 0.000001000.00000 157 D80 0.09837 -0.09080 0.000001000.00000 158 D81 -0.09043 0.05214 0.000001000.00000 159 D82 0.04133 0.01243 0.000001000.00000 160 D83 0.03570 0.01572 0.000001000.00000 161 D84 0.00528 0.02329 0.000001000.00000 162 D85 -0.00036 0.02658 0.000001000.00000 163 D86 0.17749 -0.10665 0.000001000.00000 164 D87 0.17186 -0.10335 0.000001000.00000 165 D88 0.00779 0.06021 0.000001000.00000 166 D89 0.00511 0.05825 0.000001000.00000 167 D90 -0.00804 -0.05201 0.000001000.00000 168 D91 -0.00358 -0.05460 0.000001000.00000 RFO step: Lambda0=1.366710392D-07 Lambda=-7.17970777D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01063970 RMS(Int)= 0.00006148 Iteration 2 RMS(Cart)= 0.00007708 RMS(Int)= 0.00001499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 -0.00098 0.00000 -0.00228 -0.00228 2.63493 R2 2.63945 -0.00024 0.00000 0.00029 0.00029 2.63974 R3 2.07767 -0.00001 0.00000 0.00003 0.00003 2.07770 R4 2.81533 -0.00021 0.00000 -0.00026 -0.00026 2.81508 R5 2.08186 0.00016 0.00000 0.00100 0.00100 2.08286 R6 4.10732 -0.00004 0.00000 -0.00449 -0.00451 4.10281 R7 2.63613 -0.00009 0.00000 -0.00105 -0.00106 2.63507 R8 2.81452 0.00029 0.00000 0.00064 0.00065 2.81517 R9 2.08323 0.00000 0.00000 -0.00017 -0.00017 2.08306 R10 4.09045 0.00003 0.00000 0.00649 0.00648 4.09693 R11 2.07781 -0.00002 0.00000 -0.00010 -0.00010 2.07772 R12 2.12380 0.00005 0.00000 0.00021 0.00021 2.12401 R13 2.12848 0.00001 0.00000 -0.00024 -0.00024 2.12824 R14 2.87701 -0.00035 0.00000 -0.00083 -0.00083 2.87618 R15 2.12421 -0.00004 0.00000 -0.00016 -0.00016 2.12405 R16 2.12799 0.00002 0.00000 0.00019 0.00019 2.12818 R17 4.70139 0.00006 0.00000 0.02874 0.02875 4.73014 R18 2.06510 -0.00007 0.00000 -0.00037 -0.00037 2.06473 R19 2.66226 0.00094 0.00000 0.00266 0.00267 2.66493 R20 2.81405 -0.00020 0.00000 -0.00157 -0.00157 2.81248 R21 2.06422 0.00016 0.00000 0.00056 0.00058 2.06479 R22 2.81131 0.00011 0.00000 0.00077 0.00078 2.81209 R23 2.30631 0.00003 0.00000 0.00015 0.00015 2.30645 R24 2.66378 0.00004 0.00000 -0.00004 -0.00005 2.66373 R25 2.66435 0.00004 0.00000 -0.00042 -0.00042 2.66393 R26 2.30654 -0.00010 0.00000 -0.00005 -0.00005 2.30649 A1 2.06240 0.00007 0.00000 -0.00116 -0.00118 2.06123 A2 2.10732 -0.00003 0.00000 0.00059 0.00060 2.10791 A3 2.10125 -0.00003 0.00000 0.00028 0.00028 2.10153 A4 2.08424 0.00028 0.00000 0.00470 0.00468 2.08892 A5 2.10548 -0.00010 0.00000 -0.00255 -0.00256 2.10293 A6 1.61561 0.00016 0.00000 0.00224 0.00223 1.61784 A7 2.02686 -0.00026 0.00000 -0.00453 -0.00452 2.02234 A8 1.74142 0.00020 0.00000 0.00089 0.00088 1.74230 A9 1.69917 -0.00015 0.00000 0.00312 0.00313 1.70230 A10 2.09027 -0.00020 0.00000 -0.00109 -0.00111 2.08916 A11 2.09946 0.00023 0.00000 0.00194 0.00194 2.10140 A12 1.61786 0.00008 0.00000 0.00087 0.00086 1.61872 A13 2.02248 -0.00002 0.00000 -0.00022 -0.00021 2.02227 A14 1.74270 0.00007 0.00000 0.00033 0.00032 1.74302 A15 1.70684 -0.00016 0.00000 -0.00274 -0.00273 1.70411 A16 2.06235 -0.00005 0.00000 -0.00093 -0.00095 2.06139 A17 2.10104 0.00002 0.00000 0.00028 0.00029 2.10133 A18 2.10695 0.00004 0.00000 0.00086 0.00087 2.10782 A19 1.92442 0.00006 0.00000 -0.00015 -0.00014 1.92428 A20 1.87105 0.00000 0.00000 0.00154 0.00157 1.87262 A21 1.98362 -0.00018 0.00000 -0.00229 -0.00236 1.98126 A22 1.85577 0.00000 0.00000 -0.00051 -0.00052 1.85525 A23 1.92063 0.00009 0.00000 0.00021 0.00023 1.92086 A24 1.90320 0.00004 0.00000 0.00137 0.00139 1.90459 A25 1.98075 0.00003 0.00000 0.00038 0.00032 1.98106 A26 1.92406 0.00003 0.00000 0.00041 0.00044 1.92451 A27 1.87461 0.00001 0.00000 -0.00163 -0.00162 1.87299 A28 1.92066 -0.00003 0.00000 -0.00017 -0.00017 1.92049 A29 1.90445 -0.00002 0.00000 0.00059 0.00062 1.90508 A30 1.85435 -0.00002 0.00000 0.00040 0.00039 1.85474 A31 1.27972 0.00011 0.00000 -0.00486 -0.00488 1.27483 A32 1.57439 -0.00003 0.00000 -0.00851 -0.00849 1.56590 A33 1.87320 -0.00019 0.00000 0.00209 0.00204 1.87524 A34 1.73275 0.00028 0.00000 0.00635 0.00635 1.73910 A35 2.19992 -0.00002 0.00000 -0.00151 -0.00152 2.19841 A36 2.09835 0.00013 0.00000 0.00228 0.00229 2.10064 A37 1.86709 -0.00011 0.00000 0.00003 0.00003 1.86712 A38 1.87948 -0.00023 0.00000 -0.00435 -0.00439 1.87509 A39 1.55241 0.00015 0.00000 0.01064 0.01065 1.56307 A40 1.74123 0.00009 0.00000 -0.00378 -0.00378 1.73745 A41 2.20016 0.00006 0.00000 -0.00113 -0.00111 2.19905 A42 1.86839 -0.00013 0.00000 -0.00107 -0.00109 1.86731 A43 2.10186 0.00007 0.00000 0.00041 0.00040 2.10227 A44 1.41715 -0.00016 0.00000 -0.01224 -0.01222 1.40493 A45 2.35347 -0.00004 0.00000 -0.00003 -0.00003 2.35344 A46 1.90263 0.00012 0.00000 0.00070 0.00070 1.90333 A47 2.02707 -0.00008 0.00000 -0.00067 -0.00067 2.02640 A48 1.90290 0.00000 0.00000 0.00045 0.00045 1.90335 A49 2.35401 0.00003 0.00000 -0.00034 -0.00034 2.35367 A50 2.02627 -0.00003 0.00000 -0.00010 -0.00011 2.02617 A51 1.88349 0.00013 0.00000 -0.00001 -0.00002 1.88347 D1 -0.59817 -0.00018 0.00000 -0.00226 -0.00226 -0.60043 D2 2.94208 0.00011 0.00000 0.00555 0.00554 2.94761 D3 1.19487 0.00020 0.00000 0.00091 0.00091 1.19577 D4 2.71009 -0.00020 0.00000 -0.00030 -0.00030 2.70980 D5 -0.03284 0.00008 0.00000 0.00751 0.00750 -0.02534 D6 -1.78005 0.00017 0.00000 0.00287 0.00287 -1.77718 D7 -0.00776 0.00001 0.00000 0.00753 0.00754 -0.00023 D8 -2.97904 -0.00005 0.00000 0.00609 0.00609 -2.97294 D9 2.96776 0.00004 0.00000 0.00561 0.00561 2.97337 D10 -0.00352 -0.00002 0.00000 0.00417 0.00417 0.00065 D11 2.75420 0.00011 0.00000 -0.01449 -0.01450 2.73970 D12 -1.51591 0.00014 0.00000 -0.01432 -0.01432 -1.53023 D13 0.58837 0.00008 0.00000 -0.01295 -0.01295 0.57543 D14 -0.76858 -0.00014 0.00000 -0.02164 -0.02164 -0.79022 D15 1.24449 -0.00011 0.00000 -0.02146 -0.02145 1.22304 D16 -2.93441 -0.00017 0.00000 -0.02010 -0.02008 -2.95449 D17 1.03349 -0.00027 0.00000 -0.01888 -0.01888 1.01461 D18 3.04657 -0.00025 0.00000 -0.01870 -0.01870 3.02787 D19 -1.13233 -0.00031 0.00000 -0.01734 -0.01733 -1.14966 D20 -1.32941 -0.00005 0.00000 -0.00298 -0.00299 -1.33239 D21 2.19833 0.00011 0.00000 0.00258 0.00252 2.20086 D22 -1.02336 -0.00020 0.00000 -0.01264 -0.01264 -1.03600 D23 1.20612 -0.00012 0.00000 -0.01068 -0.01068 1.19544 D24 -2.97013 -0.00002 0.00000 -0.00856 -0.00857 -2.97870 D25 1.07873 0.00016 0.00000 -0.00718 -0.00719 1.07153 D26 -2.97498 0.00023 0.00000 -0.00522 -0.00524 -2.98021 D27 -0.86804 0.00034 0.00000 -0.00310 -0.00312 -0.87116 D28 -3.14113 -0.00010 0.00000 -0.01086 -0.01086 3.13119 D29 -0.91165 -0.00003 0.00000 -0.00890 -0.00890 -0.92055 D30 1.19529 0.00008 0.00000 -0.00678 -0.00679 1.18849 D31 0.60017 -0.00005 0.00000 0.00001 -0.00001 0.60016 D32 -2.71235 0.00001 0.00000 0.00139 0.00138 -2.71096 D33 -2.95337 -0.00003 0.00000 0.00168 0.00167 -2.95170 D34 0.01730 0.00003 0.00000 0.00307 0.00306 0.02036 D35 -1.19676 -0.00014 0.00000 -0.00070 -0.00069 -1.19745 D36 1.77391 -0.00008 0.00000 0.00069 0.00070 1.77461 D37 -0.55836 0.00001 0.00000 -0.01516 -0.01517 -0.57353 D38 -2.72183 0.00000 0.00000 -0.01552 -0.01552 -2.73736 D39 1.54817 0.00001 0.00000 -0.01531 -0.01532 1.53285 D40 2.97765 -0.00007 0.00000 -0.01726 -0.01728 2.96037 D41 0.81418 -0.00008 0.00000 -0.01763 -0.01763 0.79655 D42 -1.19901 -0.00007 0.00000 -0.01742 -0.01742 -1.21643 D43 1.16734 0.00009 0.00000 -0.01422 -0.01425 1.15309 D44 -0.99613 0.00008 0.00000 -0.01459 -0.01461 -1.01073 D45 -3.00931 0.00009 0.00000 -0.01438 -0.01440 -3.02371 D46 -1.18852 -0.00013 0.00000 -0.00642 -0.00644 -1.19496 D47 1.04788 -0.00021 0.00000 -0.01093 -0.01094 1.03694 D48 2.98789 -0.00028 0.00000 -0.00776 -0.00775 2.98014 D49 2.98568 0.00005 0.00000 -0.00555 -0.00555 2.98013 D50 -1.06111 -0.00003 0.00000 -0.01006 -0.01005 -1.07116 D51 0.87890 -0.00010 0.00000 -0.00689 -0.00686 0.87204 D52 0.92456 0.00010 0.00000 -0.00467 -0.00468 0.91989 D53 -3.12222 0.00002 0.00000 -0.00917 -0.00918 -3.13140 D54 -1.18221 -0.00005 0.00000 -0.00600 -0.00599 -1.18820 D55 -0.02182 0.00012 0.00000 0.02061 0.02059 -0.00123 D56 2.14350 0.00015 0.00000 0.02130 0.02128 2.16478 D57 -2.11144 0.00009 0.00000 0.02203 0.02201 -2.08943 D58 -2.18970 0.00010 0.00000 0.02234 0.02234 -2.16735 D59 -0.02438 0.00013 0.00000 0.02303 0.02302 -0.00135 D60 2.00387 0.00008 0.00000 0.02375 0.02376 2.02763 D61 2.06426 0.00003 0.00000 0.02204 0.02203 2.08630 D62 -2.05360 0.00006 0.00000 0.02273 0.02271 -2.03089 D63 -0.02536 0.00001 0.00000 0.02346 0.02345 -0.00190 D64 -0.80875 -0.00001 0.00000 -0.00297 -0.00296 -0.81170 D65 -0.01419 0.00010 0.00000 0.01363 0.01362 -0.00057 D66 -1.79484 0.00006 0.00000 0.00358 0.00358 -1.79126 D67 1.84458 0.00005 0.00000 0.00710 0.00710 1.85168 D68 1.79043 -0.00011 0.00000 0.00327 0.00325 1.79368 D69 0.00978 -0.00015 0.00000 -0.00678 -0.00678 0.00299 D70 -2.63399 -0.00016 0.00000 -0.00326 -0.00327 -2.63725 D71 -1.86029 -0.00009 0.00000 0.00564 0.00563 -1.85466 D72 2.64224 -0.00013 0.00000 -0.00441 -0.00440 2.63783 D73 -0.00152 -0.00014 0.00000 -0.00089 -0.00089 -0.00241 D74 1.21653 0.00007 0.00000 -0.00679 -0.00676 1.20977 D75 -1.93007 0.00019 0.00000 -0.00606 -0.00603 -1.93610 D76 -0.45383 -0.00009 0.00000 -0.00109 -0.00109 -0.45492 D77 2.68275 0.00003 0.00000 -0.00036 -0.00036 2.68239 D78 -3.12181 -0.00005 0.00000 -0.00201 -0.00203 -3.12383 D79 0.01477 0.00006 0.00000 -0.00129 -0.00130 0.01347 D80 2.30071 -0.00011 0.00000 0.00347 0.00345 2.30416 D81 -1.39884 -0.00015 0.00000 -0.00093 -0.00094 -1.39979 D82 1.94325 -0.00008 0.00000 -0.00380 -0.00382 1.93943 D83 -1.20350 -0.00012 0.00000 -0.00223 -0.00225 -1.20575 D84 -0.01220 0.00018 0.00000 0.00280 0.00280 -0.00940 D85 3.12424 0.00014 0.00000 0.00436 0.00437 3.12861 D86 -2.68961 0.00016 0.00000 0.00657 0.00657 -2.68304 D87 0.44683 0.00012 0.00000 0.00814 0.00814 0.45497 D88 -0.02239 0.00005 0.00000 0.00304 0.00305 -0.01934 D89 3.11524 0.00014 0.00000 0.00361 0.00362 3.11887 D90 0.02144 -0.00014 0.00000 -0.00360 -0.00361 0.01783 D91 -3.11608 -0.00010 0.00000 -0.00484 -0.00485 -3.12093 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.054531 0.001800 NO RMS Displacement 0.010643 0.001200 NO Predicted change in Energy=-3.630771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.738241 -0.081398 -0.029465 2 6 0 -3.613775 0.787438 1.053969 3 6 0 -2.453191 -1.655353 1.236435 4 6 0 -3.140258 -1.340314 0.064643 5 6 0 -3.594095 0.240772 2.439573 6 1 0 -3.085984 0.962537 3.135419 7 1 0 -4.663273 0.167503 2.785774 8 6 0 -2.941611 -1.130443 2.542266 9 1 0 -2.102137 -1.102492 3.289179 10 1 0 -3.693439 -1.868520 2.940114 11 1 0 -1.819958 -2.556220 1.286754 12 1 0 -3.906495 1.845770 0.958596 13 6 0 -0.881010 -0.220669 0.823917 14 1 0 -0.546681 -0.836226 -0.014595 15 6 0 -1.483305 1.050947 0.729309 16 1 0 -1.699681 1.591866 -0.195057 17 1 0 -3.076457 -1.993263 -0.817651 18 1 0 -4.151353 0.268345 -0.986469 19 6 0 -0.157375 -0.263169 2.123757 20 6 0 -1.133906 1.791095 1.972098 21 8 0 0.531662 -1.090521 2.698556 22 8 0 -0.345544 0.961733 2.795426 23 8 0 -1.370971 2.907532 2.404636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394345 0.000000 3 C 2.393990 2.710623 0.000000 4 C 1.396892 2.393807 1.394420 0.000000 5 C 2.494137 1.489674 2.518828 2.888961 0.000000 6 H 3.395840 2.154450 3.295438 3.838715 1.123976 7 H 2.973752 2.117761 3.256949 3.463760 1.126217 8 C 2.889449 2.518948 1.489725 2.494418 1.522009 9 H 3.838341 3.294396 2.154681 3.395863 2.179938 10 H 3.466152 3.258527 2.118060 2.975457 2.170144 11 H 3.396614 3.801581 1.102306 2.171446 3.507096 12 H 2.172223 1.102202 3.800941 3.396675 2.206106 13 C 2.985201 2.921850 2.168004 2.633307 3.191254 14 H 3.279640 3.631140 2.422978 2.643299 4.058275 15 C 2.634896 2.171116 2.919232 2.984193 2.834929 16 H 2.642529 2.423000 3.627861 3.277253 3.515044 17 H 2.171272 3.394697 2.172996 1.099480 3.983513 18 H 1.099472 2.172978 3.394947 2.171389 3.471175 19 C 4.182344 3.767615 2.827770 3.781241 3.487799 20 C 3.780879 2.828434 3.762940 4.179660 2.945261 21 O 5.166478 4.839013 3.371377 4.525803 4.342959 22 O 4.536355 3.707342 3.704290 4.535088 3.346565 23 O 4.523551 3.368868 4.832785 5.162377 3.472047 6 7 8 9 10 6 H 0.000000 7 H 1.800603 0.000000 8 C 2.180192 2.169811 0.000000 9 H 2.292585 2.902710 1.124000 0.000000 10 H 2.902074 2.260484 1.126182 1.800246 0.000000 11 H 4.171574 4.213095 2.206186 2.490513 2.591613 12 H 2.488352 2.593814 3.506687 4.168882 4.215182 13 C 3.406600 4.278443 2.833106 2.888992 3.886317 14 H 4.427888 5.078963 3.515649 3.661319 4.438245 15 C 2.892363 3.888666 3.189347 3.401939 4.277340 16 H 3.661961 4.438135 4.055403 4.422832 5.077267 17 H 4.935950 4.491276 3.471554 4.313795 3.810121 18 H 4.313568 3.808155 3.983974 4.935549 4.493765 19 C 3.332051 4.574589 2.946062 2.417596 3.968291 20 C 2.418766 3.969200 3.482567 3.323405 4.569578 21 O 4.182494 5.345801 3.477017 2.699236 4.302919 22 O 2.761449 4.390179 3.343778 2.755074 4.386304 23 O 2.694127 4.300265 4.334869 4.171009 5.337721 11 12 13 14 15 11 H 0.000000 12 H 4.882504 0.000000 13 C 2.559422 3.666316 0.000000 14 H 2.504620 4.407783 1.092606 0.000000 15 C 3.665479 2.560501 1.410219 2.234296 0.000000 16 H 4.406455 2.503081 2.234685 2.693994 1.092641 17 H 2.514803 4.310707 3.264480 2.895411 3.768081 18 H 4.310581 2.516248 3.769851 3.893363 3.267237 19 C 2.953445 4.456582 1.488299 2.247776 2.330124 20 C 4.454157 2.952528 2.330123 3.345833 1.488095 21 O 3.109915 5.598795 2.503308 2.930644 3.538914 22 O 4.101948 4.103150 2.360433 3.342055 2.360360 23 O 5.594983 3.106003 3.538979 4.532974 2.503247 16 17 18 19 20 16 H 0.000000 17 H 3.890538 0.000000 18 H 2.896331 2.509735 0.000000 19 C 3.346156 4.490673 5.089977 0.000000 20 C 2.248634 5.087001 4.491867 2.279609 0.000000 21 O 4.532889 5.118318 6.112000 1.220523 3.406695 22 O 3.342715 5.407792 5.409962 1.409586 1.409690 23 O 2.932138 6.108159 5.118146 3.406619 1.220540 21 22 23 21 O 0.000000 22 O 2.233970 0.000000 23 O 4.437435 2.233909 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 2.308117 -0.692026 -0.665521 2 6 0 1.374549 -1.353076 0.131763 3 6 0 1.365982 1.357530 0.136283 4 6 0 2.303778 0.704857 -0.663069 5 6 0 0.969747 -0.762181 1.437943 6 1 0 -0.038632 -1.151937 1.745491 7 1 0 1.700248 -1.129613 2.212363 8 6 0 0.964010 0.759816 1.440291 9 1 0 -0.047845 1.140628 1.747710 10 1 0 1.690107 1.130844 2.217085 11 1 0 1.206479 2.443568 0.035498 12 1 0 1.217738 -2.438913 0.025862 13 6 0 -0.293370 0.706793 -1.097950 14 1 0 0.062078 1.350705 -1.905924 15 6 0 -0.290559 -0.703420 -1.100757 16 1 0 0.069714 -1.343276 -1.909863 17 1 0 2.909853 1.264347 -1.390050 18 1 0 2.918047 -1.245372 -1.393966 19 6 0 -1.428393 1.137405 -0.236943 20 6 0 -1.421548 -1.142193 -0.238918 21 8 0 -1.894379 2.214695 0.097690 22 8 0 -2.075887 -0.004730 0.276100 23 8 0 -1.879941 -2.222716 0.095844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200571 0.8808127 0.6754305 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5589028250 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504183429449E-01 A.U. after 14 cycles Convg = 0.6425D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085348 -0.000349765 -0.000099192 2 6 0.000192773 0.000098763 0.000012402 3 6 0.000158941 -0.000165734 0.000026221 4 6 -0.000300961 0.000345182 -0.000207724 5 6 -0.000087233 0.000007923 0.000036486 6 1 0.000047533 -0.000015938 -0.000006498 7 1 0.000002645 0.000049138 0.000029565 8 6 0.000009668 -0.000030504 0.000063650 9 1 0.000040600 0.000023333 -0.000036414 10 1 -0.000006747 -0.000000021 -0.000002181 11 1 0.000083377 0.000053031 0.000072250 12 1 -0.000042928 0.000018913 0.000007381 13 6 0.000097474 -0.000083494 0.000001630 14 1 -0.000003688 -0.000005018 -0.000042837 15 6 -0.000338200 0.000051917 0.000093672 16 1 0.000101039 -0.000004724 0.000062401 17 1 -0.000030007 -0.000009690 0.000010401 18 1 0.000024703 -0.000004498 -0.000007124 19 6 -0.000037412 0.000007906 0.000033834 20 6 0.000065525 0.000022608 -0.000052759 21 8 -0.000064370 -0.000028606 0.000031424 22 8 0.000045152 0.000020483 -0.000044893 23 8 -0.000043231 -0.000001205 0.000018305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349765 RMS 0.000101902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000274697 RMS 0.000041939 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 8 9 10 11 12 15 16 17 18 19 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 --- -0.04756 0.00094 0.00382 0.00702 0.00818 Eigenvalues --- 0.00873 0.01025 0.01446 0.01509 0.01701 Eigenvalues --- 0.01798 0.01966 0.02200 0.02412 0.02835 Eigenvalues --- 0.02994 0.03124 0.03270 0.03339 0.03550 Eigenvalues --- 0.03683 0.03697 0.03830 0.04194 0.04332 Eigenvalues --- 0.05544 0.06980 0.07394 0.07678 0.07786 Eigenvalues --- 0.08347 0.10947 0.11168 0.11307 0.11675 Eigenvalues --- 0.12456 0.14302 0.15457 0.16757 0.22434 Eigenvalues --- 0.27946 0.28191 0.29366 0.30403 0.31688 Eigenvalues --- 0.31797 0.31898 0.33707 0.34164 0.35264 Eigenvalues --- 0.35366 0.36511 0.36873 0.37435 0.39034 Eigenvalues --- 0.39635 0.42534 0.47384 0.51080 0.60000 Eigenvalues --- 0.63803 1.19738 1.206081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D72 D70 1 0.58154 0.48524 0.14350 0.14102 -0.13921 D68 R19 D87 D86 D37 1 -0.12318 -0.12248 -0.12081 -0.11955 0.11623 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05345 -0.10464 -0.00018 -0.04756 2 R2 -0.02477 0.10374 0.00003 0.00094 3 R3 -0.00289 0.00024 0.00003 0.00382 4 R4 0.02029 -0.00597 0.00000 0.00702 5 R5 0.01122 -0.00656 0.00004 0.00818 6 R6 -0.34359 0.48524 0.00004 0.00873 7 R7 0.05927 -0.10469 -0.00005 0.01025 8 R8 0.01823 -0.00906 -0.00006 0.01446 9 R9 0.00733 -0.00214 -0.00002 0.01509 10 R10 -0.53497 0.58154 -0.00005 0.01701 11 R11 -0.00289 0.00048 -0.00002 0.01798 12 R12 -0.00144 -0.00088 -0.00002 0.01966 13 R13 -0.00317 -0.00007 -0.00005 0.02200 14 R14 -0.00289 0.00759 -0.00002 0.02412 15 R15 -0.00171 -0.00128 0.00003 0.02835 16 R16 -0.00289 0.00070 -0.00003 0.02994 17 R17 0.07535 0.14350 -0.00001 0.03124 18 R18 0.01299 -0.00500 0.00004 0.03270 19 R19 0.06013 -0.12248 -0.00003 0.03339 20 R20 0.00737 0.01221 0.00000 0.03550 21 R21 0.01032 -0.00603 -0.00001 0.03683 22 R22 0.00617 0.01352 0.00001 0.03697 23 R23 0.00008 -0.00409 0.00002 0.03830 24 R24 0.00262 0.00145 0.00010 0.04194 25 R25 0.00171 -0.00058 0.00001 0.04332 26 R26 0.00009 -0.00409 -0.00004 0.05544 27 A1 -0.01751 0.01446 -0.00004 0.06980 28 A2 -0.00464 0.02124 0.00005 0.07394 29 A3 0.02730 -0.03573 -0.00002 0.07678 30 A4 -0.04208 0.02556 0.00002 0.07786 31 A5 -0.01282 0.01133 -0.00015 0.08347 32 A6 0.04328 -0.03896 0.00011 0.10947 33 A7 -0.00556 0.01214 0.00005 0.11168 34 A8 0.01491 -0.03092 0.00004 0.11307 35 A9 0.09518 -0.05476 0.00007 0.11675 36 A10 -0.04901 0.02952 0.00007 0.12456 37 A11 -0.00804 0.02029 -0.00002 0.14302 38 A12 0.08190 -0.05673 0.00006 0.15457 39 A13 -0.00380 -0.00011 0.00001 0.16757 40 A14 0.05704 -0.04893 -0.00001 0.22434 41 A15 0.01315 -0.01836 -0.00001 0.27946 42 A16 -0.01174 0.01847 -0.00005 0.28191 43 A17 0.02411 -0.03720 -0.00003 0.29366 44 A18 -0.00728 0.01992 0.00001 0.30403 45 A19 -0.00491 -0.00140 0.00000 0.31688 46 A20 0.00512 -0.01257 0.00000 0.31797 47 A21 -0.00899 0.01672 -0.00001 0.31898 48 A22 0.00606 0.00441 0.00002 0.33707 49 A23 0.00052 -0.00009 0.00002 0.34164 50 A24 0.00343 -0.00824 -0.00007 0.35264 51 A25 -0.01119 0.01429 0.00005 0.35366 52 A26 -0.00255 0.00121 -0.00001 0.36511 53 A27 0.00402 -0.01366 0.00000 0.36873 54 A28 -0.00004 0.00506 -0.00001 0.37435 55 A29 0.00527 -0.01252 -0.00010 0.39034 56 A30 0.00585 0.00428 0.00000 0.39635 57 A31 -0.08935 0.05816 -0.00001 0.42534 58 A32 0.09555 -0.09600 0.00009 0.47384 59 A33 0.01730 -0.02012 0.00038 0.51080 60 A34 0.04632 -0.02632 0.00000 0.60000 61 A35 -0.05541 0.04698 0.00003 0.63803 62 A36 -0.01787 0.01070 0.00001 1.19738 63 A37 -0.01012 0.01762 0.00001 1.20608 64 A38 0.02446 -0.00940 0.000001000.00000 65 A39 0.10149 -0.09866 0.000001000.00000 66 A40 0.03146 -0.01777 0.000001000.00000 67 A41 -0.06012 0.05360 0.000001000.00000 68 A42 -0.00579 0.01878 0.000001000.00000 69 A43 -0.01666 -0.00660 0.000001000.00000 70 A44 -0.10503 0.10590 0.000001000.00000 71 A45 -0.00368 0.00336 0.000001000.00000 72 A46 0.00333 -0.01152 0.000001000.00000 73 A47 0.00034 0.00816 0.000001000.00000 74 A48 0.00142 -0.01239 0.000001000.00000 75 A49 -0.00281 0.00267 0.000001000.00000 76 A50 0.00138 0.00972 0.000001000.00000 77 A51 0.01133 -0.01136 0.000001000.00000 78 D1 -0.12816 0.10768 0.000001000.00000 79 D2 0.04318 -0.03298 0.000001000.00000 80 D3 -0.09255 0.05303 0.000001000.00000 81 D4 -0.16523 0.11139 0.000001000.00000 82 D5 0.00611 -0.02927 0.000001000.00000 83 D6 -0.12961 0.05674 0.000001000.00000 84 D7 0.00674 0.00159 0.000001000.00000 85 D8 -0.02615 -0.00839 0.000001000.00000 86 D9 0.04047 0.00359 0.000001000.00000 87 D10 0.00758 -0.00639 0.000001000.00000 88 D11 0.09920 -0.08575 0.000001000.00000 89 D12 0.10669 -0.08824 0.000001000.00000 90 D13 0.10896 -0.09690 0.000001000.00000 91 D14 -0.06563 0.04826 0.000001000.00000 92 D15 -0.05815 0.04577 0.000001000.00000 93 D16 -0.05588 0.03711 0.000001000.00000 94 D17 0.05019 -0.02782 0.000001000.00000 95 D18 0.05768 -0.03031 0.000001000.00000 96 D19 0.05995 -0.03897 0.000001000.00000 97 D20 -0.09289 0.05226 0.000001000.00000 98 D21 0.08031 -0.08629 0.000001000.00000 99 D22 0.00318 -0.00417 0.000001000.00000 100 D23 -0.01591 0.01255 0.000001000.00000 101 D24 -0.01058 -0.01466 0.000001000.00000 102 D25 -0.02775 0.00826 0.000001000.00000 103 D26 -0.04684 0.02498 0.000001000.00000 104 D27 -0.04151 -0.00223 0.000001000.00000 105 D28 -0.00458 -0.00115 0.000001000.00000 106 D29 -0.02366 0.01557 0.000001000.00000 107 D30 -0.01834 -0.01165 0.000001000.00000 108 D31 0.12900 -0.11493 0.000001000.00000 109 D32 0.16518 -0.11068 0.000001000.00000 110 D33 -0.04117 0.02323 0.000001000.00000 111 D34 -0.00498 0.02748 0.000001000.00000 112 D35 0.02254 -0.02941 0.000001000.00000 113 D36 0.05873 -0.02516 0.000001000.00000 114 D37 -0.13862 0.11623 0.000001000.00000 115 D38 -0.12832 0.09808 0.000001000.00000 116 D39 -0.13617 0.09997 0.000001000.00000 117 D40 0.02444 -0.02014 0.000001000.00000 118 D41 0.03474 -0.03830 0.000001000.00000 119 D42 0.02689 -0.03641 0.000001000.00000 120 D43 -0.02039 0.02746 0.000001000.00000 121 D44 -0.01010 0.00931 0.000001000.00000 122 D45 -0.01795 0.01120 0.000001000.00000 123 D46 -0.00684 -0.00273 0.000001000.00000 124 D47 -0.02460 0.00512 0.000001000.00000 125 D48 -0.01168 0.00760 0.000001000.00000 126 D49 0.01550 -0.01215 0.000001000.00000 127 D50 -0.00226 -0.00429 0.000001000.00000 128 D51 0.01067 -0.00182 0.000001000.00000 129 D52 0.00199 0.00487 0.000001000.00000 130 D53 -0.01577 0.01273 0.000001000.00000 131 D54 -0.00285 0.01520 0.000001000.00000 132 D55 0.02242 -0.01152 0.000001000.00000 133 D56 0.01080 0.00448 0.000001000.00000 134 D57 0.02088 0.00528 0.000001000.00000 135 D58 0.03509 -0.02191 0.000001000.00000 136 D59 0.02347 -0.00590 0.000001000.00000 137 D60 0.03355 -0.00510 0.000001000.00000 138 D61 0.02550 -0.02241 0.000001000.00000 139 D62 0.01388 -0.00641 0.000001000.00000 140 D63 0.02396 -0.00561 0.000001000.00000 141 D64 0.05128 -0.04966 0.000001000.00000 142 D65 0.01188 -0.00217 0.000001000.00000 143 D66 -0.11366 0.11050 0.000001000.00000 144 D67 0.05487 -0.01820 0.000001000.00000 145 D68 0.12589 -0.12318 0.000001000.00000 146 D69 0.00036 -0.01051 0.000001000.00000 147 D70 0.16888 -0.13921 0.000001000.00000 148 D71 -0.04312 0.02836 0.000001000.00000 149 D72 -0.16865 0.14102 0.000001000.00000 150 D73 -0.00013 0.01232 0.000001000.00000 151 D74 -0.03509 -0.01501 0.000001000.00000 152 D75 -0.03865 -0.01465 0.000001000.00000 153 D76 -0.17186 0.11183 0.000001000.00000 154 D77 -0.17542 0.11218 0.000001000.00000 155 D78 -0.00098 -0.04198 0.000001000.00000 156 D79 -0.00454 -0.04163 0.000001000.00000 157 D80 0.09792 -0.09478 0.000001000.00000 158 D81 -0.09081 0.05928 0.000001000.00000 159 D82 0.04207 0.00919 0.000001000.00000 160 D83 0.03615 0.00793 0.000001000.00000 161 D84 0.00476 0.02077 0.000001000.00000 162 D85 -0.00116 0.01951 0.000001000.00000 163 D86 0.17728 -0.11955 0.000001000.00000 164 D87 0.17136 -0.12081 0.000001000.00000 165 D88 0.00729 0.05486 0.000001000.00000 166 D89 0.00447 0.05514 0.000001000.00000 167 D90 -0.00743 -0.04708 0.000001000.00000 168 D91 -0.00275 -0.04607 0.000001000.00000 RFO step: Lambda0=6.976166318D-07 Lambda=-3.77127526D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00358728 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 0.00019 0.00000 0.00001 0.00001 2.63494 R2 2.63974 -0.00024 0.00000 -0.00008 -0.00007 2.63967 R3 2.07770 0.00000 0.00000 0.00005 0.00005 2.07775 R4 2.81508 0.00004 0.00000 0.00016 0.00016 2.81524 R5 2.08286 0.00003 0.00000 0.00005 0.00005 2.08291 R6 4.10281 -0.00010 0.00000 0.00106 0.00106 4.10388 R7 2.63507 0.00027 0.00000 -0.00005 -0.00005 2.63502 R8 2.81517 0.00003 0.00000 0.00014 0.00014 2.81531 R9 2.08306 0.00001 0.00000 -0.00011 -0.00011 2.08294 R10 4.09693 -0.00009 0.00000 0.00263 0.00263 4.09957 R11 2.07772 0.00000 0.00000 -0.00002 -0.00002 2.07770 R12 2.12401 0.00001 0.00000 0.00013 0.00013 2.12414 R13 2.12824 0.00000 0.00000 -0.00014 -0.00014 2.12810 R14 2.87618 0.00004 0.00000 0.00021 0.00021 2.87639 R15 2.12405 0.00001 0.00000 0.00000 0.00000 2.12405 R16 2.12818 0.00000 0.00000 -0.00003 -0.00003 2.12815 R17 4.73014 -0.00002 0.00000 0.00640 0.00640 4.73654 R18 2.06473 0.00003 0.00000 0.00007 0.00007 2.06480 R19 2.66493 0.00006 0.00000 -0.00032 -0.00032 2.66460 R20 2.81248 0.00000 0.00000 0.00004 0.00004 2.81251 R21 2.06479 -0.00006 0.00000 -0.00025 -0.00025 2.06454 R22 2.81209 -0.00003 0.00000 -0.00007 -0.00007 2.81202 R23 2.30645 0.00000 0.00000 -0.00001 -0.00001 2.30645 R24 2.66373 0.00001 0.00000 0.00005 0.00005 2.66378 R25 2.66393 0.00001 0.00000 -0.00005 -0.00005 2.66388 R26 2.30649 0.00001 0.00000 0.00000 0.00000 2.30649 A1 2.06123 0.00003 0.00000 0.00069 0.00069 2.06192 A2 2.10791 0.00000 0.00000 -0.00030 -0.00030 2.10761 A3 2.10153 -0.00003 0.00000 -0.00043 -0.00043 2.10110 A4 2.08892 0.00000 0.00000 0.00042 0.00042 2.08934 A5 2.10293 0.00001 0.00000 0.00001 0.00001 2.10294 A6 1.61784 0.00004 0.00000 -0.00080 -0.00080 1.61705 A7 2.02234 -0.00001 0.00000 -0.00013 -0.00013 2.02222 A8 1.74230 -0.00004 0.00000 -0.00095 -0.00095 1.74135 A9 1.70230 0.00000 0.00000 0.00097 0.00097 1.70328 A10 2.08916 -0.00003 0.00000 -0.00074 -0.00074 2.08842 A11 2.10140 0.00007 0.00000 0.00133 0.00133 2.10273 A12 1.61872 0.00004 0.00000 0.00054 0.00054 1.61926 A13 2.02227 -0.00003 0.00000 -0.00014 -0.00014 2.02213 A14 1.74302 -0.00005 0.00000 -0.00050 -0.00051 1.74251 A15 1.70411 -0.00002 0.00000 -0.00114 -0.00114 1.70297 A16 2.06139 0.00000 0.00000 0.00000 0.00000 2.06140 A17 2.10133 -0.00001 0.00000 -0.00006 -0.00006 2.10127 A18 2.10782 0.00001 0.00000 0.00007 0.00007 2.10789 A19 1.92428 0.00000 0.00000 -0.00029 -0.00028 1.92399 A20 1.87262 0.00002 0.00000 0.00082 0.00082 1.87344 A21 1.98126 -0.00002 0.00000 0.00020 0.00020 1.98146 A22 1.85525 -0.00001 0.00000 -0.00059 -0.00059 1.85466 A23 1.92086 -0.00001 0.00000 -0.00085 -0.00085 1.92001 A24 1.90459 0.00002 0.00000 0.00072 0.00072 1.90531 A25 1.98106 0.00002 0.00000 0.00026 0.00026 1.98132 A26 1.92451 -0.00003 0.00000 -0.00031 -0.00031 1.92420 A27 1.87299 0.00000 0.00000 -0.00033 -0.00033 1.87266 A28 1.92049 0.00000 0.00000 -0.00024 -0.00024 1.92025 A29 1.90508 -0.00001 0.00000 0.00003 0.00003 1.90511 A30 1.85474 0.00002 0.00000 0.00063 0.00063 1.85537 A31 1.27483 -0.00002 0.00000 -0.00159 -0.00159 1.27324 A32 1.56590 0.00000 0.00000 -0.00066 -0.00066 1.56524 A33 1.87524 0.00001 0.00000 0.00027 0.00027 1.87550 A34 1.73910 -0.00004 0.00000 -0.00080 -0.00080 1.73831 A35 2.19841 -0.00001 0.00000 0.00000 0.00000 2.19841 A36 2.10064 0.00004 0.00000 0.00062 0.00063 2.10126 A37 1.86712 -0.00002 0.00000 0.00000 0.00000 1.86712 A38 1.87509 0.00000 0.00000 -0.00008 -0.00008 1.87501 A39 1.56307 0.00004 0.00000 0.00090 0.00090 1.56397 A40 1.73745 -0.00001 0.00000 -0.00026 -0.00025 1.73719 A41 2.19905 -0.00003 0.00000 -0.00014 -0.00014 2.19891 A42 1.86731 0.00002 0.00000 0.00016 0.00016 1.86746 A43 2.10227 -0.00001 0.00000 -0.00037 -0.00037 2.10190 A44 1.40493 -0.00002 0.00000 -0.00153 -0.00153 1.40340 A45 2.35344 0.00000 0.00000 0.00016 0.00016 2.35360 A46 1.90333 -0.00001 0.00000 -0.00005 -0.00006 1.90327 A47 2.02640 0.00001 0.00000 -0.00010 -0.00010 2.02631 A48 1.90335 -0.00002 0.00000 -0.00010 -0.00010 1.90324 A49 2.35367 0.00000 0.00000 -0.00003 -0.00003 2.35364 A50 2.02617 0.00002 0.00000 0.00013 0.00013 2.02630 A51 1.88347 0.00003 0.00000 0.00005 0.00005 1.88352 D1 -0.60043 0.00000 0.00000 0.00211 0.00212 -0.59832 D2 2.94761 0.00001 0.00000 0.00127 0.00127 2.94888 D3 1.19577 -0.00002 0.00000 0.00061 0.00061 1.19638 D4 2.70980 0.00001 0.00000 0.00245 0.00245 2.71225 D5 -0.02534 0.00002 0.00000 0.00161 0.00160 -0.02374 D6 -1.77718 -0.00001 0.00000 0.00095 0.00095 -1.77624 D7 -0.00023 -0.00002 0.00000 0.00011 0.00011 -0.00012 D8 -2.97294 0.00000 0.00000 0.00000 0.00000 -2.97294 D9 2.97337 -0.00002 0.00000 -0.00021 -0.00021 2.97316 D10 0.00065 -0.00001 0.00000 -0.00032 -0.00032 0.00034 D11 2.73970 -0.00002 0.00000 -0.00628 -0.00628 2.73342 D12 -1.53023 -0.00002 0.00000 -0.00668 -0.00668 -1.53690 D13 0.57543 0.00001 0.00000 -0.00509 -0.00509 0.57034 D14 -0.79022 -0.00003 0.00000 -0.00545 -0.00545 -0.79567 D15 1.22304 -0.00002 0.00000 -0.00584 -0.00584 1.21720 D16 -2.95449 0.00000 0.00000 -0.00425 -0.00425 -2.95874 D17 1.01461 -0.00005 0.00000 -0.00488 -0.00488 1.00973 D18 3.02787 -0.00005 0.00000 -0.00528 -0.00527 3.02260 D19 -1.14966 -0.00002 0.00000 -0.00369 -0.00368 -1.15335 D20 -1.33239 -0.00006 0.00000 0.00075 0.00075 -1.33164 D21 2.20086 -0.00005 0.00000 -0.00018 -0.00018 2.20068 D22 -1.03600 0.00003 0.00000 -0.00287 -0.00287 -1.03887 D23 1.19544 0.00001 0.00000 -0.00269 -0.00269 1.19275 D24 -2.97870 0.00001 0.00000 -0.00291 -0.00291 -2.98161 D25 1.07153 0.00003 0.00000 -0.00276 -0.00277 1.06877 D26 -2.98021 0.00002 0.00000 -0.00258 -0.00258 -2.98280 D27 -0.87116 0.00002 0.00000 -0.00281 -0.00281 -0.87397 D28 3.13119 0.00001 0.00000 -0.00287 -0.00287 3.12832 D29 -0.92055 -0.00001 0.00000 -0.00269 -0.00269 -0.92324 D30 1.18849 -0.00001 0.00000 -0.00291 -0.00291 1.18558 D31 0.60016 0.00001 0.00000 0.00046 0.00046 0.60062 D32 -2.71096 -0.00001 0.00000 0.00055 0.00055 -2.71041 D33 -2.95170 0.00003 0.00000 0.00166 0.00166 -2.95004 D34 0.02036 0.00002 0.00000 0.00176 0.00176 0.02211 D35 -1.19745 0.00005 0.00000 0.00086 0.00086 -1.19659 D36 1.77461 0.00003 0.00000 0.00095 0.00095 1.77557 D37 -0.57353 0.00001 0.00000 -0.00341 -0.00341 -0.57694 D38 -2.73736 0.00002 0.00000 -0.00304 -0.00304 -2.74040 D39 1.53285 0.00002 0.00000 -0.00344 -0.00344 1.52942 D40 2.96037 -0.00003 0.00000 -0.00490 -0.00491 2.95546 D41 0.79655 -0.00002 0.00000 -0.00454 -0.00454 0.79201 D42 -1.21643 -0.00003 0.00000 -0.00493 -0.00493 -1.22136 D43 1.15309 0.00002 0.00000 -0.00327 -0.00328 1.14981 D44 -1.01073 0.00003 0.00000 -0.00291 -0.00291 -1.01364 D45 -3.02371 0.00002 0.00000 -0.00330 -0.00331 -3.02701 D46 -1.19496 -0.00004 0.00000 -0.00337 -0.00337 -1.19833 D47 1.03694 -0.00004 0.00000 -0.00356 -0.00356 1.03338 D48 2.98014 -0.00007 0.00000 -0.00380 -0.00380 2.97633 D49 2.98013 -0.00001 0.00000 -0.00265 -0.00265 2.97748 D50 -1.07116 -0.00001 0.00000 -0.00284 -0.00284 -1.07400 D51 0.87204 -0.00004 0.00000 -0.00308 -0.00308 0.86896 D52 0.91989 0.00004 0.00000 -0.00207 -0.00207 0.91782 D53 -3.13140 0.00003 0.00000 -0.00226 -0.00226 -3.13366 D54 -1.18820 0.00000 0.00000 -0.00250 -0.00250 -1.19070 D55 -0.00123 -0.00001 0.00000 0.00529 0.00529 0.00407 D56 2.16478 -0.00004 0.00000 0.00489 0.00489 2.16966 D57 -2.08943 -0.00002 0.00000 0.00552 0.00552 -2.08390 D58 -2.16735 0.00002 0.00000 0.00618 0.00618 -2.16117 D59 -0.00135 -0.00001 0.00000 0.00578 0.00578 0.00442 D60 2.02763 0.00001 0.00000 0.00641 0.00641 2.03404 D61 2.08630 0.00001 0.00000 0.00696 0.00697 2.09326 D62 -2.03089 -0.00001 0.00000 0.00656 0.00656 -2.02433 D63 -0.00190 0.00001 0.00000 0.00720 0.00720 0.00529 D64 -0.81170 0.00001 0.00000 -0.00165 -0.00165 -0.81336 D65 -0.00057 0.00000 0.00000 0.00383 0.00383 0.00325 D66 -1.79126 -0.00003 0.00000 0.00276 0.00276 -1.78850 D67 1.85168 0.00000 0.00000 0.00357 0.00357 1.85525 D68 1.79368 0.00000 0.00000 0.00317 0.00317 1.79685 D69 0.00299 -0.00003 0.00000 0.00211 0.00211 0.00510 D70 -2.63725 0.00000 0.00000 0.00291 0.00291 -2.63434 D71 -1.85466 0.00005 0.00000 0.00461 0.00461 -1.85005 D72 2.63783 0.00001 0.00000 0.00355 0.00355 2.64138 D73 -0.00241 0.00004 0.00000 0.00436 0.00436 0.00195 D74 1.20977 -0.00004 0.00000 -0.00614 -0.00614 1.20364 D75 -1.93610 -0.00004 0.00000 -0.00506 -0.00505 -1.94116 D76 -0.45492 -0.00002 0.00000 -0.00502 -0.00502 -0.45994 D77 2.68239 -0.00002 0.00000 -0.00394 -0.00393 2.67845 D78 -3.12383 -0.00005 0.00000 -0.00616 -0.00616 -3.12999 D79 0.01347 -0.00005 0.00000 -0.00508 -0.00508 0.00840 D80 2.30416 0.00003 0.00000 0.00088 0.00087 2.30503 D81 -1.39979 0.00000 0.00000 0.00012 0.00011 -1.39967 D82 1.93943 -0.00003 0.00000 -0.00243 -0.00243 1.93700 D83 -1.20575 0.00001 0.00000 -0.00199 -0.00200 -1.20774 D84 -0.00940 -0.00003 0.00000 -0.00229 -0.00229 -0.01169 D85 3.12861 0.00000 0.00000 -0.00186 -0.00186 3.12676 D86 -2.68304 0.00001 0.00000 -0.00160 -0.00160 -2.68464 D87 0.45497 0.00004 0.00000 -0.00117 -0.00117 0.45380 D88 -0.01934 0.00003 0.00000 0.00363 0.00363 -0.01571 D89 3.11887 0.00003 0.00000 0.00448 0.00449 3.12335 D90 0.01783 0.00000 0.00000 -0.00090 -0.00090 0.01693 D91 -3.12093 -0.00003 0.00000 -0.00124 -0.00125 -3.12218 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.017033 0.001800 NO RMS Displacement 0.003587 0.001200 NO Predicted change in Energy=-1.536742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.738608 -0.081225 -0.028620 2 6 0 -3.613977 0.786907 1.055364 3 6 0 -2.453095 -1.656875 1.234596 4 6 0 -3.140681 -1.340266 0.063563 5 6 0 -3.590969 0.239635 2.440769 6 1 0 -3.077151 0.959365 3.134638 7 1 0 -4.658664 0.170553 2.792135 8 6 0 -2.942061 -1.133585 2.540957 9 1 0 -2.103287 -1.109235 3.288783 10 1 0 -3.696329 -1.870788 2.935758 11 1 0 -1.818351 -2.556637 1.284332 12 1 0 -3.908061 1.844995 0.961161 13 6 0 -0.880425 -0.219826 0.824856 14 1 0 -0.544019 -0.835897 -0.012496 15 6 0 -1.483434 1.051091 0.727977 16 1 0 -1.700055 1.590036 -0.197327 17 1 0 -3.077457 -1.992059 -0.819617 18 1 0 -4.151848 0.269473 -0.985249 19 6 0 -0.160914 -0.261350 2.127036 20 6 0 -1.133686 1.794254 1.968821 21 8 0 0.522649 -1.089799 2.706762 22 8 0 -0.346795 0.966105 2.794730 23 8 0 -1.369857 2.912079 2.398252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394348 0.000000 3 C 2.393936 2.711428 0.000000 4 C 1.396853 2.394273 1.394394 0.000000 5 C 2.494520 1.489759 2.519199 2.889629 0.000000 6 H 3.395078 2.154369 3.293072 3.837166 1.124044 7 H 2.977676 2.118404 3.260361 3.468710 1.126145 8 C 2.888715 2.519275 1.489799 2.493923 1.522121 9 H 3.838781 3.296316 2.154521 3.395822 2.179857 10 H 3.462926 3.256686 2.117862 2.973164 2.170254 11 H 3.396895 3.802102 1.102245 2.172186 3.506945 12 H 2.172258 1.102230 3.801945 3.397123 2.206120 13 C 2.986108 2.922148 2.169398 2.635093 3.188939 14 H 3.282558 3.632968 2.423596 2.646286 4.056992 15 C 2.634462 2.171678 2.920614 2.984376 2.834399 16 H 2.641453 2.424324 3.627659 3.275689 3.515493 17 H 2.171194 3.395005 2.173009 1.099471 3.984253 18 H 1.099498 2.172819 3.394745 2.171112 3.471754 19 C 4.180812 3.764434 2.828079 3.781665 3.480617 20 C 3.780584 2.828603 3.766991 4.181299 2.945813 21 O 5.163123 4.833302 3.368070 4.524292 4.331282 22 O 4.535703 3.705669 3.708172 4.537006 3.343309 23 O 4.523335 3.369834 4.837649 5.164207 3.475213 6 7 8 9 10 6 H 0.000000 7 H 1.800199 0.000000 8 C 2.179713 2.170389 0.000000 9 H 2.291567 2.900770 1.124001 0.000000 10 H 2.903912 2.261369 1.126169 1.800659 0.000000 11 H 4.167791 4.216446 2.206108 2.488772 2.593144 12 H 2.489730 2.592224 3.507257 4.171631 4.213183 13 C 3.398704 4.277578 2.833779 2.890912 3.887274 14 H 4.420880 5.080275 3.515587 3.661212 4.438498 15 C 2.887969 3.888210 3.191755 3.407191 4.278852 16 H 3.660073 4.439052 4.056956 4.427372 5.077267 17 H 4.934272 4.496872 3.471134 4.313622 3.807958 18 H 4.313281 3.812516 3.983251 4.936070 4.490268 19 C 3.318108 4.567127 2.943960 2.416893 3.967805 20 C 2.415207 3.967332 3.488525 3.333568 4.575439 21 O 4.164218 5.333083 3.468951 2.689733 4.296761 22 O 2.751441 4.384646 3.347911 2.763401 4.391723 23 O 2.696333 4.299693 4.342763 4.183531 5.345765 11 12 13 14 15 11 H 0.000000 12 H 4.883205 0.000000 13 C 2.559592 3.667239 0.000000 14 H 2.503324 4.410438 1.092644 0.000000 15 C 3.665706 2.561927 1.410048 2.234172 0.000000 16 H 4.405021 2.506469 2.234335 2.693647 1.092509 17 H 2.516088 4.310923 3.266811 2.899391 3.767853 18 H 4.310812 2.515991 3.770690 3.896732 3.265961 19 C 2.953911 4.453881 1.488319 2.248215 2.330006 20 C 4.457303 2.952136 2.330089 3.345298 1.488055 21 O 3.107282 5.593865 2.503405 2.931997 3.538837 22 O 4.105666 4.100858 2.360422 3.341650 2.360220 23 O 5.599002 3.105862 3.538919 4.532223 2.503197 16 17 18 19 20 16 H 0.000000 17 H 3.887916 0.000000 18 H 2.894131 2.509238 0.000000 19 C 3.346529 4.492699 5.088776 0.000000 20 C 2.248261 5.088202 4.490077 2.279655 0.000000 21 O 4.533835 5.119588 6.109786 1.220519 3.406723 22 O 3.342606 5.410245 5.408509 1.409614 1.409665 23 O 2.931529 6.109104 5.115752 3.406722 1.220541 21 22 23 21 O 0.000000 22 O 2.233923 0.000000 23 O 4.437543 2.233981 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 2.304600 -0.705422 -0.660721 2 6 0 1.367477 -1.357577 0.139717 3 6 0 1.373496 1.353822 0.128892 4 6 0 2.307900 0.691416 -0.666370 5 6 0 0.962681 -0.756796 1.441479 6 1 0 -0.050504 -1.136164 1.746457 7 1 0 1.685913 -1.126930 2.221311 8 6 0 0.969019 0.765304 1.436388 9 1 0 -0.039482 1.155374 1.743225 10 1 0 1.699506 1.134370 2.209973 11 1 0 1.217836 2.439747 0.021736 12 1 0 1.206176 -2.443408 0.040402 13 6 0 -0.291061 0.703647 -1.101072 14 1 0 0.065834 1.343563 -1.911630 15 6 0 -0.293144 -0.706398 -1.099029 16 1 0 0.065806 -1.350077 -1.905508 17 1 0 2.917309 1.243297 -1.396360 18 1 0 2.911702 -1.265915 -1.386098 19 6 0 -1.422503 1.141163 -0.238800 20 6 0 -1.427227 -1.138487 -0.237946 21 8 0 -1.880822 2.221192 0.097575 22 8 0 -2.076784 0.002912 0.274341 23 8 0 -1.890834 -2.216340 0.098242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199652 0.8809979 0.6755047 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5657432801 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504188926254E-01 A.U. after 13 cycles Convg = 0.7016D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042986 -0.000007703 0.000032073 2 6 0.000037005 -0.000181477 -0.000046506 3 6 -0.000110053 -0.000048401 -0.000008130 4 6 0.000018832 0.000115840 -0.000010535 5 6 0.000039029 0.000025237 0.000023358 6 1 -0.000004312 0.000016720 0.000004107 7 1 -0.000010689 -0.000023064 -0.000038396 8 6 -0.000000078 0.000036570 -0.000017255 9 1 -0.000008427 -0.000003520 0.000005340 10 1 0.000010181 0.000003296 0.000026135 11 1 0.000026110 0.000015512 0.000005307 12 1 0.000023597 -0.000001231 -0.000003425 13 6 0.000043430 -0.000010506 0.000017950 14 1 -0.000072404 -0.000039738 0.000033831 15 6 0.000014209 0.000054825 -0.000003243 16 1 0.000022320 0.000030043 -0.000019974 17 1 -0.000005863 -0.000001619 -0.000003329 18 1 -0.000000680 -0.000000779 -0.000003067 19 6 0.000042113 0.000059668 -0.000051166 20 6 -0.000030386 0.000006275 0.000034467 21 8 0.000012654 -0.000024061 0.000008808 22 8 0.000006804 -0.000006271 0.000008872 23 8 -0.000010405 -0.000015617 0.000004777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181477 RMS 0.000038792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073811 RMS 0.000016484 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 8 9 10 11 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04685 0.00168 0.00400 0.00696 0.00766 Eigenvalues --- 0.00869 0.01038 0.01381 0.01505 0.01696 Eigenvalues --- 0.01799 0.01965 0.02198 0.02410 0.02841 Eigenvalues --- 0.03016 0.03098 0.03276 0.03365 0.03558 Eigenvalues --- 0.03693 0.03702 0.03829 0.04148 0.04331 Eigenvalues --- 0.05453 0.06996 0.07397 0.07694 0.07805 Eigenvalues --- 0.08342 0.10954 0.11170 0.11317 0.11665 Eigenvalues --- 0.12472 0.14303 0.15455 0.16766 0.22478 Eigenvalues --- 0.27951 0.28189 0.29371 0.30407 0.31686 Eigenvalues --- 0.31797 0.31898 0.33721 0.34168 0.35271 Eigenvalues --- 0.35363 0.36511 0.36880 0.37434 0.39016 Eigenvalues --- 0.39645 0.42534 0.47385 0.50850 0.60044 Eigenvalues --- 0.63806 1.19739 1.206091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D72 D70 1 0.58217 0.49075 0.15728 0.13980 -0.13649 R19 D87 D86 D68 D31 1 -0.12355 -0.12121 -0.11841 -0.11723 -0.11302 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05345 -0.10599 0.00003 -0.04685 2 R2 -0.02476 0.10634 -0.00003 0.00168 3 R3 -0.00290 0.00021 0.00000 0.00400 4 R4 0.02038 -0.00601 0.00004 0.00696 5 R5 0.01119 -0.00631 0.00000 0.00766 6 R6 -0.34389 0.49075 -0.00002 0.00869 7 R7 0.05932 -0.10773 0.00003 0.01038 8 R8 0.01806 -0.00930 0.00004 0.01381 9 R9 0.00735 -0.00208 -0.00003 0.01505 10 R10 -0.53547 0.58217 -0.00001 0.01696 11 R11 -0.00289 0.00040 0.00001 0.01799 12 R12 -0.00146 -0.00125 -0.00001 0.01965 13 R13 -0.00314 0.00009 0.00002 0.02198 14 R14 -0.00297 0.00809 -0.00003 0.02410 15 R15 -0.00171 -0.00155 -0.00001 0.02841 16 R16 -0.00289 0.00092 0.00001 0.03016 17 R17 0.07416 0.15728 -0.00003 0.03098 18 R18 0.01298 -0.00518 -0.00004 0.03276 19 R19 0.06022 -0.12355 0.00005 0.03365 20 R20 0.00737 0.01223 -0.00004 0.03558 21 R21 0.01035 -0.00555 0.00000 0.03693 22 R22 0.00618 0.01365 -0.00004 0.03702 23 R23 0.00008 -0.00424 0.00001 0.03829 24 R24 0.00262 0.00147 0.00000 0.04148 25 R25 0.00173 -0.00043 -0.00001 0.04331 26 R26 0.00009 -0.00407 0.00000 0.05453 27 A1 -0.01767 0.01528 0.00003 0.06996 28 A2 -0.00456 0.02137 0.00002 0.07397 29 A3 0.02740 -0.03639 0.00005 0.07694 30 A4 -0.04203 0.02534 0.00004 0.07805 31 A5 -0.01278 0.01030 0.00002 0.08342 32 A6 0.04337 -0.04165 0.00000 0.10954 33 A7 -0.00558 0.01256 0.00001 0.11170 34 A8 0.01511 -0.03109 0.00000 0.11317 35 A9 0.09502 -0.04999 0.00002 0.11665 36 A10 -0.04887 0.02901 0.00001 0.12472 37 A11 -0.00826 0.02022 0.00002 0.14303 38 A12 0.08184 -0.05831 -0.00002 0.15455 39 A13 -0.00363 -0.00021 -0.00002 0.16766 40 A14 0.05713 -0.04292 0.00003 0.22478 41 A15 0.01337 -0.02143 0.00000 0.27951 42 A16 -0.01173 0.01754 0.00000 0.28189 43 A17 0.02412 -0.03773 0.00004 0.29371 44 A18 -0.00731 0.02102 -0.00002 0.30407 45 A19 -0.00490 -0.00022 -0.00001 0.31686 46 A20 0.00493 -0.01236 0.00000 0.31797 47 A21 -0.00889 0.01648 0.00001 0.31898 48 A22 0.00620 0.00325 -0.00005 0.33721 49 A23 0.00061 0.00085 -0.00002 0.34168 50 A24 0.00329 -0.00929 0.00002 0.35271 51 A25 -0.01142 0.01448 0.00001 0.35363 52 A26 -0.00245 0.00257 -0.00001 0.36511 53 A27 0.00414 -0.01590 0.00000 0.36880 54 A28 0.00003 0.00606 -0.00001 0.37434 55 A29 0.00533 -0.01364 -0.00001 0.39016 56 A30 0.00571 0.00503 -0.00001 0.39645 57 A31 -0.08905 0.05561 0.00000 0.42534 58 A32 0.09559 -0.08748 -0.00005 0.47385 59 A33 0.01721 -0.02234 0.00004 0.50850 60 A34 0.04662 -0.02935 -0.00008 0.60044 61 A35 -0.05531 0.04442 -0.00003 0.63806 62 A36 -0.01786 0.01060 -0.00002 1.19739 63 A37 -0.01014 0.01794 0.00002 1.20609 64 A38 0.02450 -0.00734 0.000001000.00000 65 A39 0.10141 -0.09757 0.000001000.00000 66 A40 0.03147 -0.02137 0.000001000.00000 67 A41 -0.06023 0.05353 0.000001000.00000 68 A42 -0.00580 0.01874 0.000001000.00000 69 A43 -0.01663 -0.00633 0.000001000.00000 70 A44 -0.10479 0.10631 0.000001000.00000 71 A45 -0.00370 0.00352 0.000001000.00000 72 A46 0.00333 -0.01177 0.000001000.00000 73 A47 0.00037 0.00825 0.000001000.00000 74 A48 0.00142 -0.01240 0.000001000.00000 75 A49 -0.00280 0.00289 0.000001000.00000 76 A50 0.00136 0.00950 0.000001000.00000 77 A51 0.01133 -0.01158 0.000001000.00000 78 D1 -0.12864 0.10825 0.000001000.00000 79 D2 0.04294 -0.03052 0.000001000.00000 80 D3 -0.09266 0.05171 0.000001000.00000 81 D4 -0.16577 0.11010 0.000001000.00000 82 D5 0.00580 -0.02867 0.000001000.00000 83 D6 -0.12979 0.05355 0.000001000.00000 84 D7 0.00671 0.00257 0.000001000.00000 85 D8 -0.02617 -0.00513 0.000001000.00000 86 D9 0.04051 0.00651 0.000001000.00000 87 D10 0.00762 -0.00118 0.000001000.00000 88 D11 0.10043 -0.08878 0.000001000.00000 89 D12 0.10797 -0.09191 0.000001000.00000 90 D13 0.10997 -0.10188 0.000001000.00000 91 D14 -0.06460 0.04310 0.000001000.00000 92 D15 -0.05707 0.03997 0.000001000.00000 93 D16 -0.05506 0.03000 0.000001000.00000 94 D17 0.05112 -0.02746 0.000001000.00000 95 D18 0.05866 -0.03059 0.000001000.00000 96 D19 0.06066 -0.04056 0.000001000.00000 97 D20 -0.09298 0.05103 0.000001000.00000 98 D21 0.08037 -0.08553 0.000001000.00000 99 D22 0.00378 -0.00250 0.000001000.00000 100 D23 -0.01536 0.01499 0.000001000.00000 101 D24 -0.00997 -0.01212 0.000001000.00000 102 D25 -0.02712 0.00916 0.000001000.00000 103 D26 -0.04626 0.02665 0.000001000.00000 104 D27 -0.04088 -0.00046 0.000001000.00000 105 D28 -0.00401 0.00143 0.000001000.00000 106 D29 -0.02315 0.01892 0.000001000.00000 107 D30 -0.01777 -0.00819 0.000001000.00000 108 D31 0.12892 -0.11302 0.000001000.00000 109 D32 0.16511 -0.11122 0.000001000.00000 110 D33 -0.04158 0.02377 0.000001000.00000 111 D34 -0.00540 0.02557 0.000001000.00000 112 D35 0.02249 -0.03355 0.000001000.00000 113 D36 0.05867 -0.03175 0.000001000.00000 114 D37 -0.13800 0.10997 0.000001000.00000 115 D38 -0.12773 0.08931 0.000001000.00000 116 D39 -0.13553 0.09085 0.000001000.00000 117 D40 0.02532 -0.02498 0.000001000.00000 118 D41 0.03559 -0.04564 0.000001000.00000 119 D42 0.02779 -0.04410 0.000001000.00000 120 D43 -0.01983 0.02289 0.000001000.00000 121 D44 -0.00955 0.00223 0.000001000.00000 122 D45 -0.01736 0.00377 0.000001000.00000 123 D46 -0.00620 0.00073 0.000001000.00000 124 D47 -0.02389 0.00870 0.000001000.00000 125 D48 -0.01091 0.00963 0.000001000.00000 126 D49 0.01602 -0.00877 0.000001000.00000 127 D50 -0.00167 -0.00081 0.000001000.00000 128 D51 0.01131 0.00013 0.000001000.00000 129 D52 0.00237 0.00759 0.000001000.00000 130 D53 -0.01532 0.01556 0.000001000.00000 131 D54 -0.00234 0.01650 0.000001000.00000 132 D55 0.02143 -0.00469 0.000001000.00000 133 D56 0.00985 0.01400 0.000001000.00000 134 D57 0.01984 0.01563 0.000001000.00000 135 D58 0.03393 -0.01715 0.000001000.00000 136 D59 0.02235 0.00154 0.000001000.00000 137 D60 0.03234 0.00317 0.000001000.00000 138 D61 0.02421 -0.01619 0.000001000.00000 139 D62 0.01263 0.00250 0.000001000.00000 140 D63 0.02262 0.00413 0.000001000.00000 141 D64 0.05171 -0.04552 0.000001000.00000 142 D65 0.01132 -0.00447 0.000001000.00000 143 D66 -0.11407 0.10509 0.000001000.00000 144 D67 0.05434 -0.02374 0.000001000.00000 145 D68 0.12536 -0.11723 0.000001000.00000 146 D69 -0.00003 -0.00767 0.000001000.00000 147 D70 0.16838 -0.13649 0.000001000.00000 148 D71 -0.04396 0.03024 0.000001000.00000 149 D72 -0.16935 0.13980 0.000001000.00000 150 D73 -0.00095 0.01097 0.000001000.00000 151 D74 -0.03391 -0.00937 0.000001000.00000 152 D75 -0.03768 -0.00997 0.000001000.00000 153 D76 -0.17099 0.10931 0.000001000.00000 154 D77 -0.17475 0.10871 0.000001000.00000 155 D78 0.00020 -0.03986 0.000001000.00000 156 D79 -0.00356 -0.04046 0.000001000.00000 157 D80 0.09778 -0.09359 0.000001000.00000 158 D81 -0.09079 0.06048 0.000001000.00000 159 D82 0.04253 0.01114 0.000001000.00000 160 D83 0.03655 0.00835 0.000001000.00000 161 D84 0.00517 0.02192 0.000001000.00000 162 D85 -0.00082 0.01913 0.000001000.00000 163 D86 0.17763 -0.11841 0.000001000.00000 164 D87 0.17164 -0.12121 0.000001000.00000 165 D88 0.00664 0.05433 0.000001000.00000 166 D89 0.00366 0.05385 0.000001000.00000 167 D90 -0.00723 -0.04754 0.000001000.00000 168 D91 -0.00250 -0.04532 0.000001000.00000 RFO step: Lambda0=1.459210747D-08 Lambda=-1.71328140D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00221218 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63494 -0.00006 0.00000 -0.00015 -0.00015 2.63479 R2 2.63967 -0.00007 0.00000 -0.00010 -0.00010 2.63957 R3 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07774 R4 2.81524 -0.00003 0.00000 -0.00007 -0.00007 2.81517 R5 2.08291 0.00001 0.00000 0.00005 0.00005 2.08297 R6 4.10388 0.00001 0.00000 -0.00148 -0.00149 4.10239 R7 2.63502 0.00001 0.00000 -0.00008 -0.00008 2.63494 R8 2.81531 0.00000 0.00000 -0.00002 -0.00002 2.81529 R9 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R10 4.09957 0.00002 0.00000 0.00120 0.00120 4.10077 R11 2.07770 0.00000 0.00000 0.00002 0.00002 2.07772 R12 2.12414 0.00001 0.00000 -0.00004 -0.00004 2.12409 R13 2.12810 0.00000 0.00000 0.00005 0.00005 2.12815 R14 2.87639 -0.00005 0.00000 -0.00011 -0.00011 2.87628 R15 2.12405 0.00000 0.00000 0.00002 0.00002 2.12408 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 4.73654 -0.00001 0.00000 -0.00358 -0.00358 4.73296 R18 2.06480 -0.00003 0.00000 -0.00011 -0.00011 2.06469 R19 2.66460 0.00001 0.00000 0.00015 0.00015 2.66476 R20 2.81251 -0.00001 0.00000 -0.00021 -0.00021 2.81230 R21 2.06454 0.00003 0.00000 0.00015 0.00015 2.06470 R22 2.81202 0.00002 0.00000 0.00020 0.00020 2.81222 R23 2.30645 0.00003 0.00000 0.00003 0.00003 2.30647 R24 2.66378 0.00000 0.00000 0.00000 0.00000 2.66378 R25 2.66388 0.00001 0.00000 -0.00004 -0.00004 2.66384 R26 2.30649 -0.00001 0.00000 -0.00001 -0.00001 2.30648 A1 2.06192 -0.00002 0.00000 -0.00039 -0.00039 2.06153 A2 2.10761 0.00001 0.00000 0.00019 0.00019 2.10780 A3 2.10110 0.00001 0.00000 0.00018 0.00018 2.10127 A4 2.08934 0.00003 0.00000 0.00002 0.00002 2.08937 A5 2.10294 -0.00001 0.00000 -0.00025 -0.00025 2.10269 A6 1.61705 0.00002 0.00000 0.00129 0.00129 1.61834 A7 2.02222 -0.00002 0.00000 -0.00024 -0.00024 2.02197 A8 1.74135 0.00001 0.00000 0.00021 0.00021 1.74157 A9 1.70328 -0.00002 0.00000 -0.00033 -0.00033 1.70295 A10 2.08842 0.00000 0.00000 0.00052 0.00052 2.08893 A11 2.10273 0.00001 0.00000 0.00005 0.00005 2.10278 A12 1.61926 -0.00001 0.00000 -0.00062 -0.00062 1.61864 A13 2.02213 -0.00001 0.00000 -0.00006 -0.00006 2.02207 A14 1.74251 0.00000 0.00000 -0.00022 -0.00022 1.74229 A15 1.70297 -0.00002 0.00000 -0.00043 -0.00043 1.70254 A16 2.06140 0.00001 0.00000 0.00003 0.00003 2.06142 A17 2.10127 -0.00001 0.00000 0.00004 0.00004 2.10131 A18 2.10789 0.00000 0.00000 -0.00003 -0.00003 2.10786 A19 1.92399 -0.00001 0.00000 0.00019 0.00019 1.92418 A20 1.87344 -0.00001 0.00000 -0.00036 -0.00036 1.87308 A21 1.98146 0.00001 0.00000 -0.00031 -0.00031 1.98114 A22 1.85466 0.00001 0.00000 0.00026 0.00026 1.85492 A23 1.92001 0.00001 0.00000 0.00037 0.00037 1.92038 A24 1.90531 -0.00001 0.00000 -0.00013 -0.00013 1.90518 A25 1.98132 -0.00003 0.00000 -0.00004 -0.00004 1.98129 A26 1.92420 0.00001 0.00000 -0.00002 -0.00002 1.92418 A27 1.87266 0.00002 0.00000 0.00023 0.00024 1.87289 A28 1.92025 0.00001 0.00000 0.00006 0.00006 1.92031 A29 1.90511 0.00000 0.00000 0.00004 0.00004 1.90515 A30 1.85537 -0.00001 0.00000 -0.00030 -0.00030 1.85507 A31 1.27324 0.00002 0.00000 0.00105 0.00105 1.27430 A32 1.56524 -0.00002 0.00000 -0.00077 -0.00077 1.56447 A33 1.87550 -0.00001 0.00000 -0.00032 -0.00032 1.87519 A34 1.73831 0.00003 0.00000 -0.00003 -0.00003 1.73828 A35 2.19841 0.00001 0.00000 0.00024 0.00024 2.19865 A36 2.10126 0.00000 0.00000 0.00027 0.00027 2.10153 A37 1.86712 0.00000 0.00000 0.00010 0.00010 1.86721 A38 1.87501 -0.00003 0.00000 0.00003 0.00003 1.87505 A39 1.56397 0.00001 0.00000 0.00011 0.00011 1.56408 A40 1.73719 0.00001 0.00000 0.00094 0.00094 1.73813 A41 2.19891 0.00001 0.00000 -0.00003 -0.00003 2.19888 A42 1.86746 0.00000 0.00000 -0.00017 -0.00017 1.86729 A43 2.10190 0.00000 0.00000 -0.00032 -0.00032 2.10158 A44 1.40340 -0.00001 0.00000 0.00067 0.00066 1.40407 A45 2.35360 -0.00001 0.00000 -0.00005 -0.00005 2.35355 A46 1.90327 0.00001 0.00000 0.00005 0.00005 1.90332 A47 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A48 1.90324 0.00000 0.00000 0.00005 0.00005 1.90330 A49 2.35364 0.00000 0.00000 -0.00004 -0.00004 2.35360 A50 2.02630 0.00000 0.00000 -0.00002 -0.00002 2.02628 A51 1.88352 0.00000 0.00000 -0.00002 -0.00002 1.88350 D1 -0.59832 -0.00001 0.00000 -0.00118 -0.00118 -0.59950 D2 2.94888 0.00000 0.00000 0.00021 0.00021 2.94909 D3 1.19638 0.00001 0.00000 -0.00015 -0.00015 1.19623 D4 2.71225 -0.00001 0.00000 -0.00101 -0.00101 2.71124 D5 -0.02374 0.00001 0.00000 0.00038 0.00038 -0.02336 D6 -1.77624 0.00002 0.00000 0.00002 0.00002 -1.77622 D7 -0.00012 0.00001 0.00000 0.00022 0.00022 0.00010 D8 -2.97294 0.00000 0.00000 -0.00003 -0.00003 -2.97297 D9 2.97316 0.00001 0.00000 0.00005 0.00005 2.97321 D10 0.00034 0.00000 0.00000 -0.00020 -0.00020 0.00014 D11 2.73342 0.00002 0.00000 0.00298 0.00298 2.73639 D12 -1.53690 0.00003 0.00000 0.00319 0.00319 -1.53371 D13 0.57034 0.00001 0.00000 0.00258 0.00258 0.57292 D14 -0.79567 0.00001 0.00000 0.00165 0.00165 -0.79402 D15 1.21720 0.00001 0.00000 0.00186 0.00186 1.21906 D16 -2.95874 -0.00001 0.00000 0.00125 0.00125 -2.95750 D17 1.00973 -0.00001 0.00000 0.00131 0.00131 1.01105 D18 3.02260 -0.00001 0.00000 0.00152 0.00152 3.02412 D19 -1.15335 -0.00003 0.00000 0.00091 0.00091 -1.15243 D20 -1.33164 -0.00001 0.00000 -0.00184 -0.00184 -1.33348 D21 2.20068 0.00000 0.00000 -0.00056 -0.00056 2.20011 D22 -1.03887 -0.00002 0.00000 0.00251 0.00251 -1.03636 D23 1.19275 -0.00001 0.00000 0.00253 0.00253 1.19528 D24 -2.98161 -0.00001 0.00000 0.00231 0.00231 -2.97930 D25 1.06877 0.00002 0.00000 0.00286 0.00286 1.07163 D26 -2.98280 0.00002 0.00000 0.00288 0.00288 -2.97991 D27 -0.87397 0.00003 0.00000 0.00267 0.00267 -0.87131 D28 3.12832 0.00000 0.00000 0.00257 0.00257 3.13090 D29 -0.92324 0.00000 0.00000 0.00259 0.00259 -0.92065 D30 1.18558 0.00000 0.00000 0.00238 0.00238 1.18796 D31 0.60062 -0.00002 0.00000 -0.00072 -0.00072 0.59990 D32 -2.71041 0.00000 0.00000 -0.00046 -0.00046 -2.71087 D33 -2.95004 0.00000 0.00000 0.00068 0.00068 -2.94936 D34 0.02211 0.00002 0.00000 0.00094 0.00094 0.02305 D35 -1.19659 -0.00002 0.00000 -0.00019 -0.00019 -1.19677 D36 1.77557 -0.00001 0.00000 0.00007 0.00007 1.77564 D37 -0.57694 0.00002 0.00000 0.00212 0.00212 -0.57482 D38 -2.74040 0.00001 0.00000 0.00208 0.00208 -2.73831 D39 1.52942 0.00001 0.00000 0.00231 0.00231 1.53173 D40 2.95546 0.00000 0.00000 0.00076 0.00076 2.95622 D41 0.79201 -0.00001 0.00000 0.00072 0.00072 0.79273 D42 -1.22136 -0.00001 0.00000 0.00096 0.00096 -1.22041 D43 1.14981 0.00001 0.00000 0.00139 0.00139 1.15121 D44 -1.01364 0.00001 0.00000 0.00136 0.00136 -1.01228 D45 -3.02701 0.00001 0.00000 0.00159 0.00159 -3.02542 D46 -1.19833 -0.00001 0.00000 0.00283 0.00283 -1.19549 D47 1.03338 -0.00001 0.00000 0.00271 0.00271 1.03609 D48 2.97633 0.00000 0.00000 0.00271 0.00271 2.97904 D49 2.97748 -0.00001 0.00000 0.00248 0.00248 2.97996 D50 -1.07400 -0.00001 0.00000 0.00236 0.00236 -1.07164 D51 0.86896 0.00000 0.00000 0.00236 0.00236 0.87131 D52 0.91782 0.00000 0.00000 0.00271 0.00271 0.92053 D53 -3.13366 0.00000 0.00000 0.00259 0.00259 -3.13107 D54 -1.19070 0.00001 0.00000 0.00259 0.00259 -1.18812 D55 0.00407 0.00000 0.00000 -0.00280 -0.00280 0.00127 D56 2.16966 0.00001 0.00000 -0.00280 -0.00280 2.16686 D57 -2.08390 0.00000 0.00000 -0.00310 -0.00310 -2.08701 D58 -2.16117 0.00000 0.00000 -0.00310 -0.00310 -2.16428 D59 0.00442 0.00000 0.00000 -0.00311 -0.00311 0.00132 D60 2.03404 -0.00001 0.00000 -0.00341 -0.00341 2.03063 D61 2.09326 -0.00002 0.00000 -0.00355 -0.00355 2.08971 D62 -2.02433 -0.00001 0.00000 -0.00356 -0.00356 -2.02788 D63 0.00529 -0.00002 0.00000 -0.00386 -0.00386 0.00143 D64 -0.81336 0.00000 0.00000 0.00207 0.00207 -0.81128 D65 0.00325 -0.00001 0.00000 -0.00308 -0.00308 0.00018 D66 -1.78850 0.00001 0.00000 -0.00324 -0.00324 -1.79174 D67 1.85525 -0.00001 0.00000 -0.00208 -0.00208 1.85317 D68 1.79685 -0.00004 0.00000 -0.00424 -0.00424 1.79261 D69 0.00510 -0.00002 0.00000 -0.00441 -0.00441 0.00070 D70 -2.63434 -0.00004 0.00000 -0.00325 -0.00325 -2.63759 D71 -1.85005 -0.00003 0.00000 -0.00296 -0.00296 -1.85301 D72 2.64138 -0.00002 0.00000 -0.00312 -0.00312 2.63827 D73 0.00195 -0.00003 0.00000 -0.00196 -0.00196 -0.00002 D74 1.20364 0.00000 0.00000 0.00170 0.00170 1.20534 D75 -1.94116 0.00002 0.00000 0.00193 0.00193 -1.93922 D76 -0.45994 0.00001 0.00000 0.00256 0.00256 -0.45738 D77 2.67845 0.00003 0.00000 0.00280 0.00280 2.68125 D78 -3.12999 0.00000 0.00000 0.00137 0.00137 -3.12862 D79 0.00840 0.00003 0.00000 0.00161 0.00161 0.01000 D80 2.30503 -0.00003 0.00000 -0.00035 -0.00035 2.30468 D81 -1.39967 -0.00001 0.00000 -0.00159 -0.00159 -1.40127 D82 1.93700 0.00000 0.00000 0.00207 0.00207 1.93907 D83 -1.20774 -0.00001 0.00000 0.00224 0.00224 -1.20550 D84 -0.01169 0.00003 0.00000 0.00171 0.00171 -0.00997 D85 3.12676 0.00002 0.00000 0.00189 0.00189 3.12865 D86 -2.68464 0.00002 0.00000 0.00269 0.00269 -2.68195 D87 0.45380 0.00001 0.00000 0.00287 0.00287 0.45667 D88 -0.01571 -0.00001 0.00000 -0.00053 -0.00053 -0.01624 D89 3.12335 0.00001 0.00000 -0.00034 -0.00034 3.12301 D90 0.01693 -0.00001 0.00000 -0.00070 -0.00070 0.01623 D91 -3.12218 -0.00001 0.00000 -0.00084 -0.00084 -3.12302 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.010085 0.001800 NO RMS Displacement 0.002212 0.001200 NO Predicted change in Energy=-8.493485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.738395 -0.081964 -0.029376 2 6 0 -3.613668 0.786762 1.054022 3 6 0 -2.453603 -1.656603 1.235714 4 6 0 -3.140630 -1.340925 0.064151 5 6 0 -3.592455 0.240515 2.439821 6 1 0 -3.081175 0.961408 3.134322 7 1 0 -4.660876 0.169901 2.788744 8 6 0 -2.941977 -1.131774 2.541669 9 1 0 -2.102551 -1.105347 3.288710 10 1 0 -3.694960 -1.869131 2.938633 11 1 0 -1.818436 -2.556025 1.286327 12 1 0 -3.907744 1.844802 0.958923 13 6 0 -0.880570 -0.219554 0.824001 14 1 0 -0.546695 -0.835632 -0.014285 15 6 0 -1.483612 1.051595 0.729217 16 1 0 -1.699317 1.592526 -0.195239 17 1 0 -3.077250 -1.993617 -0.818366 18 1 0 -4.151274 0.268090 -0.986388 19 6 0 -0.158771 -0.262362 2.124744 20 6 0 -1.133701 1.792556 1.971458 21 8 0 0.526660 -1.091061 2.701930 22 8 0 -0.344942 0.963727 2.794862 23 8 0 -1.371133 2.909067 2.403589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394271 0.000000 3 C 2.393874 2.710866 0.000000 4 C 1.396801 2.393879 1.394352 0.000000 5 C 2.494439 1.489723 2.519110 2.889447 0.000000 6 H 3.395519 2.154460 3.294320 3.837997 1.124022 7 H 2.975938 2.118118 3.258845 3.466576 1.126169 8 C 2.889058 2.518936 1.489790 2.494254 1.522062 9 H 3.838358 3.295054 2.154510 3.395715 2.179856 10 H 3.464813 3.257627 2.118034 2.974715 2.170237 11 H 3.396806 3.801453 1.102251 2.172183 3.506897 12 H 2.172059 1.102258 3.801444 3.396753 2.205947 13 C 2.985690 2.921541 2.170035 2.634903 3.190119 14 H 3.279511 3.630394 2.423384 2.643855 4.056770 15 C 2.635236 2.170892 2.920918 2.985326 2.833943 16 H 2.643722 2.423768 3.629520 3.278689 3.515032 17 H 2.171183 3.394714 2.172961 1.099482 3.984039 18 H 1.099490 2.172858 3.394741 2.171166 3.471591 19 C 4.181685 3.766088 2.828522 3.781643 3.484587 20 C 3.781745 2.829054 3.765655 4.181421 2.945109 21 O 5.164204 4.835714 3.369213 4.524304 4.336923 22 O 4.537104 3.707615 3.707226 4.536967 3.345957 23 O 4.524325 3.369640 4.835393 5.163964 3.472284 6 7 8 9 10 6 H 0.000000 7 H 1.800379 0.000000 8 C 2.179914 2.170257 0.000000 9 H 2.291946 2.901939 1.124012 0.000000 10 H 2.902926 2.261219 1.126171 1.800468 0.000000 11 H 4.169164 4.215138 2.206064 2.488920 2.592928 12 H 2.489169 2.592440 3.506821 4.170133 4.214004 13 C 3.402193 4.278154 2.834065 2.890096 3.887617 14 H 4.423423 5.078834 3.515391 3.661039 4.438403 15 C 2.888749 3.887678 3.190440 3.403893 4.278109 16 H 3.659757 4.438339 4.056683 4.424818 5.078072 17 H 4.935173 4.494432 3.471442 4.313599 3.809476 18 H 4.313473 3.810637 3.983617 4.935590 4.492407 19 C 3.325253 4.571290 2.945494 2.417379 3.968470 20 C 2.415723 3.967610 3.485213 3.327411 4.572027 21 O 4.173256 5.339297 3.472575 2.693931 4.299244 22 O 2.757211 4.388335 3.346613 2.759374 4.389576 23 O 2.692878 4.298115 4.337628 4.175397 5.340190 11 12 13 14 15 11 H 0.000000 12 H 4.882589 0.000000 13 C 2.559772 3.666545 0.000000 14 H 2.503731 4.407778 1.092588 0.000000 15 C 3.665706 2.560929 1.410129 2.234331 0.000000 16 H 4.406779 2.504573 2.234464 2.693925 1.092590 17 H 2.516078 4.310677 3.266507 2.896754 3.769352 18 H 4.310799 2.515862 3.769988 3.893093 3.267048 19 C 2.952680 4.455792 1.488207 2.248237 2.330061 20 C 4.455157 2.953519 2.330090 3.345912 1.488161 21 O 3.106369 5.596544 2.503286 2.931750 3.538893 22 O 4.103110 4.103721 2.360369 3.342110 2.360334 23 O 5.596033 3.107108 3.538929 4.533055 2.503273 16 17 18 19 20 16 H 0.000000 17 H 3.891967 0.000000 18 H 2.896920 2.509397 0.000000 19 C 3.346074 4.491844 5.089263 0.000000 20 C 2.248224 5.088773 4.492060 2.279622 0.000000 21 O 4.533233 5.118131 6.110159 1.220533 3.406704 22 O 3.342218 5.409880 5.410169 1.409614 1.409643 23 O 2.931705 6.109676 5.118192 3.406691 1.220536 21 22 23 21 O 0.000000 22 O 2.233938 0.000000 23 O 4.437527 2.233946 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 2.306684 -0.698394 -0.663448 2 6 0 1.370975 -1.355415 0.134527 3 6 0 1.370419 1.355451 0.133898 4 6 0 2.306411 0.698407 -0.663868 5 6 0 0.965756 -0.760892 1.438987 6 1 0 -0.045311 -1.145445 1.744418 7 1 0 1.692128 -1.130741 2.216066 8 6 0 0.966376 0.761169 1.438908 9 1 0 -0.043991 1.146501 1.745635 10 1 0 1.694169 1.130476 2.214917 11 1 0 1.211500 2.441263 0.030393 12 1 0 1.212470 -2.441325 0.031337 13 6 0 -0.292179 0.705134 -1.099758 14 1 0 0.065701 1.346996 -1.908265 15 6 0 -0.292155 -0.704995 -1.099865 16 1 0 0.066249 -1.346929 -1.908086 17 1 0 2.914521 1.254621 -1.391665 18 1 0 2.915129 -1.254776 -1.390849 19 6 0 -1.425200 1.139747 -0.238285 20 6 0 -1.425085 -1.139874 -0.238487 21 8 0 -1.886142 2.218658 0.098144 22 8 0 -2.077229 -0.000124 0.274124 23 8 0 -1.885952 -2.218869 0.097787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200715 0.8808092 0.6754003 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5565083265 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504197728927E-01 A.U. after 12 cycles Convg = 0.6802D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006930 -0.000060368 -0.000048251 2 6 -0.000026169 0.000084178 0.000032383 3 6 -0.000014666 -0.000047224 0.000029711 4 6 -0.000016251 0.000024341 -0.000024820 5 6 -0.000000200 -0.000015670 0.000003851 6 1 0.000001053 -0.000002069 0.000000658 7 1 -0.000000641 -0.000004700 -0.000005578 8 6 0.000023764 -0.000011164 0.000010206 9 1 0.000010284 0.000005776 -0.000008299 10 1 0.000002033 0.000001070 0.000003552 11 1 0.000003705 -0.000000839 0.000003271 12 1 0.000020051 0.000007079 -0.000001361 13 6 -0.000002346 0.000068869 -0.000015818 14 1 -0.000005584 -0.000009257 0.000004931 15 6 0.000011343 -0.000013822 -0.000008206 16 1 -0.000001423 -0.000012970 0.000014073 17 1 -0.000001635 -0.000000058 -0.000000418 18 1 0.000001393 -0.000002023 -0.000001932 19 6 -0.000007310 -0.000014219 0.000013679 20 6 -0.000003121 0.000005681 -0.000001555 21 8 -0.000001191 -0.000005451 0.000000384 22 8 0.000002353 0.000001971 -0.000000544 23 8 -0.000002372 0.000000871 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084178 RMS 0.000020109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068397 RMS 0.000008558 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 8 9 10 11 12 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04907 0.00141 0.00431 0.00695 0.00770 Eigenvalues --- 0.00888 0.01053 0.01317 0.01499 0.01677 Eigenvalues --- 0.01794 0.01961 0.02203 0.02415 0.02849 Eigenvalues --- 0.03026 0.03090 0.03289 0.03389 0.03572 Eigenvalues --- 0.03694 0.03707 0.03830 0.04117 0.04338 Eigenvalues --- 0.05469 0.07008 0.07406 0.07709 0.07839 Eigenvalues --- 0.08361 0.10973 0.11180 0.11335 0.11663 Eigenvalues --- 0.12500 0.14305 0.15462 0.16770 0.22497 Eigenvalues --- 0.27955 0.28187 0.29381 0.30409 0.31691 Eigenvalues --- 0.31797 0.31899 0.33725 0.34170 0.35277 Eigenvalues --- 0.35363 0.36512 0.36885 0.37436 0.39004 Eigenvalues --- 0.39651 0.42535 0.47397 0.50657 0.60050 Eigenvalues --- 0.63809 1.19739 1.206081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D72 D70 1 0.58690 0.48279 0.14584 0.13898 -0.13761 R19 D68 D87 D86 D31 1 -0.12488 -0.11928 -0.11920 -0.11720 -0.11573 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05348 -0.10577 0.00001 -0.04907 2 R2 -0.02473 0.10821 -0.00001 0.00141 3 R3 -0.00290 0.00012 -0.00001 0.00431 4 R4 0.02034 -0.00534 0.00000 0.00695 5 R5 0.01117 -0.00686 0.00000 0.00770 6 R6 -0.34349 0.48279 0.00000 0.00888 7 R7 0.05927 -0.10927 0.00000 0.01053 8 R8 0.01812 -0.01028 -0.00001 0.01317 9 R9 0.00735 -0.00203 0.00000 0.01499 10 R10 -0.53566 0.58690 -0.00001 0.01677 11 R11 -0.00289 0.00042 0.00000 0.01794 12 R12 -0.00145 -0.00126 0.00000 0.01961 13 R13 -0.00315 -0.00020 0.00000 0.02203 14 R14 -0.00293 0.00825 0.00000 0.02415 15 R15 -0.00171 -0.00134 -0.00001 0.02849 16 R16 -0.00289 0.00074 0.00000 0.03026 17 R17 0.07489 0.14584 0.00000 0.03090 18 R18 0.01299 -0.00518 0.00000 0.03289 19 R19 0.06015 -0.12488 0.00000 0.03389 20 R20 0.00738 0.01224 0.00000 0.03572 21 R21 0.01032 -0.00551 0.00000 0.03694 22 R22 0.00616 0.01411 -0.00001 0.03707 23 R23 0.00008 -0.00435 0.00000 0.03830 24 R24 0.00260 0.00186 0.00000 0.04117 25 R25 0.00175 -0.00080 0.00000 0.04338 26 R26 0.00009 -0.00403 -0.00001 0.05469 27 A1 -0.01755 0.01515 -0.00001 0.07008 28 A2 -0.00461 0.02123 0.00000 0.07406 29 A3 0.02734 -0.03617 -0.00001 0.07709 30 A4 -0.04211 0.02454 -0.00002 0.07839 31 A5 -0.01287 0.01056 -0.00002 0.08361 32 A6 0.04313 -0.04095 0.00003 0.10973 33 A7 -0.00551 0.01375 0.00001 0.11180 34 A8 0.01505 -0.03155 0.00001 0.11335 35 A9 0.09508 -0.05154 0.00000 0.11663 36 A10 -0.04888 0.03025 -0.00002 0.12500 37 A11 -0.00815 0.01774 0.00000 0.14305 38 A12 0.08189 -0.05959 -0.00001 0.15462 39 A13 -0.00357 0.00056 0.00001 0.16770 40 A14 0.05717 -0.04677 -0.00003 0.22497 41 A15 0.01338 -0.01561 -0.00001 0.27955 42 A16 -0.01176 0.01826 0.00000 0.28187 43 A17 0.02412 -0.03780 -0.00002 0.29381 44 A18 -0.00729 0.02096 0.00001 0.30409 45 A19 -0.00493 -0.00134 0.00001 0.31691 46 A20 0.00502 -0.01224 0.00000 0.31797 47 A21 -0.00889 0.01757 0.00000 0.31899 48 A22 0.00613 0.00416 0.00001 0.33725 49 A23 0.00058 -0.00081 0.00001 0.34170 50 A24 0.00330 -0.00856 -0.00003 0.35277 51 A25 -0.01133 0.01440 -0.00001 0.35363 52 A26 -0.00245 0.00202 0.00000 0.36512 53 A27 0.00406 -0.01491 0.00002 0.36885 54 A28 0.00000 0.00531 0.00000 0.37436 55 A29 0.00530 -0.01291 0.00000 0.39004 56 A30 0.00578 0.00475 -0.00001 0.39651 57 A31 -0.08928 0.05662 0.00000 0.42535 58 A32 0.09572 -0.08984 0.00005 0.47397 59 A33 0.01730 -0.02212 0.00005 0.50657 60 A34 0.04647 -0.02832 0.00003 0.60050 61 A35 -0.05527 0.04519 0.00001 0.63809 62 A36 -0.01781 0.00969 0.00000 1.19739 63 A37 -0.01007 0.01855 0.00000 1.20608 64 A38 0.02448 -0.00627 0.000001000.00000 65 A39 0.10133 -0.09825 0.000001000.00000 66 A40 0.03133 -0.02085 0.000001000.00000 67 A41 -0.06019 0.05328 0.000001000.00000 68 A42 -0.00585 0.01854 0.000001000.00000 69 A43 -0.01669 -0.00614 0.000001000.00000 70 A44 -0.10488 0.10639 0.000001000.00000 71 A45 -0.00367 0.00411 0.000001000.00000 72 A46 0.00328 -0.01214 0.000001000.00000 73 A47 0.00038 0.00803 0.000001000.00000 74 A48 0.00145 -0.01230 0.000001000.00000 75 A49 -0.00281 0.00255 0.000001000.00000 76 A50 0.00135 0.00975 0.000001000.00000 77 A51 0.01133 -0.01167 0.000001000.00000 78 D1 -0.12834 0.10951 0.000001000.00000 79 D2 0.04285 -0.03083 0.000001000.00000 80 D3 -0.09264 0.05272 0.000001000.00000 81 D4 -0.16548 0.11163 0.000001000.00000 82 D5 0.00571 -0.02871 0.000001000.00000 83 D6 -0.12978 0.05484 0.000001000.00000 84 D7 0.00667 0.00296 0.000001000.00000 85 D8 -0.02615 -0.00862 0.000001000.00000 86 D9 0.04047 0.00661 0.000001000.00000 87 D10 0.00765 -0.00497 0.000001000.00000 88 D11 0.09981 -0.09042 0.000001000.00000 89 D12 0.10732 -0.09299 0.000001000.00000 90 D13 0.10942 -0.10128 0.000001000.00000 91 D14 -0.06489 0.04278 0.000001000.00000 92 D15 -0.05739 0.04021 0.000001000.00000 93 D16 -0.05529 0.03192 0.000001000.00000 94 D17 0.05087 -0.02944 0.000001000.00000 95 D18 0.05837 -0.03201 0.000001000.00000 96 D19 0.06047 -0.04030 0.000001000.00000 97 D20 -0.09261 0.05201 0.000001000.00000 98 D21 0.08039 -0.08561 0.000001000.00000 99 D22 0.00326 -0.00233 0.000001000.00000 100 D23 -0.01586 0.01486 0.000001000.00000 101 D24 -0.01042 -0.01225 0.000001000.00000 102 D25 -0.02772 0.00850 0.000001000.00000 103 D26 -0.04684 0.02570 0.000001000.00000 104 D27 -0.04140 -0.00142 0.000001000.00000 105 D28 -0.00454 0.00149 0.000001000.00000 106 D29 -0.02366 0.01869 0.000001000.00000 107 D30 -0.01822 -0.00843 0.000001000.00000 108 D31 0.12903 -0.11573 0.000001000.00000 109 D32 0.16514 -0.11003 0.000001000.00000 110 D33 -0.04169 0.02050 0.000001000.00000 111 D34 -0.00558 0.02621 0.000001000.00000 112 D35 0.02242 -0.03118 0.000001000.00000 113 D36 0.05853 -0.02547 0.000001000.00000 114 D37 -0.13837 0.11424 0.000001000.00000 115 D38 -0.12812 0.09507 0.000001000.00000 116 D39 -0.13595 0.09667 0.000001000.00000 117 D40 0.02513 -0.01940 0.000001000.00000 118 D41 0.03539 -0.03858 0.000001000.00000 119 D42 0.02756 -0.03697 0.000001000.00000 120 D43 -0.02005 0.02360 0.000001000.00000 121 D44 -0.00979 0.00443 0.000001000.00000 122 D45 -0.01762 0.00603 0.000001000.00000 123 D46 -0.00677 0.00009 0.000001000.00000 124 D47 -0.02446 0.00811 0.000001000.00000 125 D48 -0.01145 0.01021 0.000001000.00000 126 D49 0.01552 -0.00985 0.000001000.00000 127 D50 -0.00216 -0.00182 0.000001000.00000 128 D51 0.01084 0.00028 0.000001000.00000 129 D52 0.00184 0.00505 0.000001000.00000 130 D53 -0.01585 0.01308 0.000001000.00000 131 D54 -0.00285 0.01518 0.000001000.00000 132 D55 0.02194 -0.00799 0.000001000.00000 133 D56 0.01039 0.00933 0.000001000.00000 134 D57 0.02042 0.01061 0.000001000.00000 135 D58 0.03450 -0.01851 0.000001000.00000 136 D59 0.02296 -0.00119 0.000001000.00000 137 D60 0.03299 0.00009 0.000001000.00000 138 D61 0.02487 -0.01812 0.000001000.00000 139 D62 0.01332 -0.00079 0.000001000.00000 140 D63 0.02335 0.00049 0.000001000.00000 141 D64 0.05118 -0.04597 0.000001000.00000 142 D65 0.01176 -0.00393 0.000001000.00000 143 D66 -0.11353 0.10577 0.000001000.00000 144 D67 0.05460 -0.02226 0.000001000.00000 145 D68 0.12609 -0.11928 0.000001000.00000 146 D69 0.00080 -0.00958 0.000001000.00000 147 D70 0.16893 -0.13761 0.000001000.00000 148 D71 -0.04342 0.02928 0.000001000.00000 149 D72 -0.16870 0.13898 0.000001000.00000 150 D73 -0.00058 0.01095 0.000001000.00000 151 D74 -0.03423 -0.01007 0.000001000.00000 152 D75 -0.03804 -0.01112 0.000001000.00000 153 D76 -0.17139 0.11099 0.000001000.00000 154 D77 -0.17519 0.10994 0.000001000.00000 155 D78 -0.00005 -0.03974 0.000001000.00000 156 D79 -0.00386 -0.04078 0.000001000.00000 157 D80 0.09780 -0.09186 0.000001000.00000 158 D81 -0.09043 0.06119 0.000001000.00000 159 D82 0.04213 0.01280 0.000001000.00000 160 D83 0.03611 0.01080 0.000001000.00000 161 D84 0.00485 0.02226 0.000001000.00000 162 D85 -0.00117 0.02026 0.000001000.00000 163 D86 0.17701 -0.11720 0.000001000.00000 164 D87 0.17100 -0.11920 0.000001000.00000 165 D88 0.00672 0.05489 0.000001000.00000 166 D89 0.00371 0.05406 0.000001000.00000 167 D90 -0.00710 -0.04804 0.000001000.00000 168 D91 -0.00235 -0.04646 0.000001000.00000 RFO step: Lambda0=1.756838737D-09 Lambda=-1.40987565D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050943 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63479 0.00007 0.00000 0.00020 0.00020 2.63499 R2 2.63957 -0.00001 0.00000 -0.00004 -0.00004 2.63953 R3 2.07774 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81517 0.00002 0.00000 0.00007 0.00007 2.81524 R5 2.08297 0.00000 0.00000 -0.00003 -0.00003 2.08294 R6 4.10239 0.00000 0.00000 -0.00068 -0.00068 4.10171 R7 2.63494 0.00003 0.00000 0.00004 0.00004 2.63498 R8 2.81529 -0.00001 0.00000 -0.00004 -0.00004 2.81525 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 4.10077 0.00001 0.00000 0.00046 0.00046 4.10123 R11 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R12 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12408 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87628 0.00001 0.00000 0.00003 0.00003 2.87631 R15 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R16 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R17 4.73296 0.00000 0.00000 -0.00113 -0.00113 4.73182 R18 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06468 R19 2.66476 -0.00002 0.00000 -0.00004 -0.00004 2.66472 R20 2.81230 0.00001 0.00000 -0.00003 -0.00003 2.81227 R21 2.06470 -0.00001 0.00000 -0.00004 -0.00004 2.06466 R22 2.81222 0.00000 0.00000 0.00005 0.00005 2.81226 R23 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 R24 2.66378 0.00000 0.00000 0.00003 0.00003 2.66382 R25 2.66384 0.00000 0.00000 -0.00001 -0.00001 2.66383 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06153 0.00000 0.00000 0.00003 0.00003 2.06156 A2 2.10780 0.00000 0.00000 -0.00002 -0.00002 2.10778 A3 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A4 2.08937 -0.00001 0.00000 -0.00031 -0.00031 2.08905 A5 2.10269 0.00001 0.00000 0.00009 0.00009 2.10278 A6 1.61834 0.00000 0.00000 0.00017 0.00017 1.61851 A7 2.02197 0.00001 0.00000 0.00016 0.00016 2.02214 A8 1.74157 -0.00001 0.00000 0.00016 0.00016 1.74172 A9 1.70295 0.00000 0.00000 -0.00019 -0.00019 1.70276 A10 2.08893 0.00001 0.00000 0.00011 0.00011 2.08904 A11 2.10278 0.00000 0.00000 0.00001 0.00001 2.10279 A12 1.61864 0.00000 0.00000 -0.00015 -0.00015 1.61849 A13 2.02207 0.00000 0.00000 -0.00002 -0.00002 2.02205 A14 1.74229 -0.00002 0.00000 -0.00034 -0.00034 1.74195 A15 1.70254 0.00001 0.00000 0.00022 0.00022 1.70276 A16 2.06142 0.00000 0.00000 0.00008 0.00008 2.06150 A17 2.10131 0.00000 0.00000 -0.00003 -0.00003 2.10128 A18 2.10786 0.00000 0.00000 -0.00005 -0.00005 2.10781 A19 1.92418 -0.00001 0.00000 -0.00001 -0.00001 1.92417 A20 1.87308 0.00000 0.00000 -0.00007 -0.00007 1.87301 A21 1.98114 0.00001 0.00000 0.00012 0.00012 1.98126 A22 1.85492 0.00000 0.00000 0.00007 0.00007 1.85500 A23 1.92038 0.00000 0.00000 -0.00007 -0.00007 1.92031 A24 1.90518 0.00000 0.00000 -0.00004 -0.00004 1.90514 A25 1.98129 0.00000 0.00000 -0.00001 -0.00001 1.98128 A26 1.92418 0.00000 0.00000 -0.00003 -0.00003 1.92415 A27 1.87289 0.00000 0.00000 0.00009 0.00009 1.87298 A28 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92029 A29 1.90515 0.00000 0.00000 -0.00002 -0.00002 1.90513 A30 1.85507 0.00000 0.00000 -0.00002 -0.00002 1.85505 A31 1.27430 0.00000 0.00000 0.00025 0.00025 1.27455 A32 1.56447 -0.00001 0.00000 -0.00005 -0.00005 1.56442 A33 1.87519 0.00001 0.00000 -0.00001 -0.00001 1.87517 A34 1.73828 -0.00002 0.00000 -0.00026 -0.00026 1.73802 A35 2.19865 0.00000 0.00000 0.00005 0.00005 2.19869 A36 2.10153 0.00000 0.00000 0.00003 0.00003 2.10157 A37 1.86721 0.00000 0.00000 0.00007 0.00007 1.86728 A38 1.87505 0.00000 0.00000 0.00012 0.00012 1.87517 A39 1.56408 0.00000 0.00000 0.00007 0.00007 1.56414 A40 1.73813 -0.00001 0.00000 0.00016 0.00016 1.73829 A41 2.19888 0.00000 0.00000 -0.00012 -0.00012 2.19876 A42 1.86729 0.00000 0.00000 -0.00005 -0.00005 1.86724 A43 2.10158 0.00000 0.00000 -0.00001 -0.00001 2.10157 A44 1.40407 0.00000 0.00000 0.00004 0.00004 1.40411 A45 2.35355 0.00000 0.00000 0.00003 0.00003 2.35358 A46 1.90332 0.00000 0.00000 -0.00004 -0.00004 1.90328 A47 2.02631 0.00001 0.00000 0.00001 0.00001 2.02632 A48 1.90330 0.00000 0.00000 0.00001 0.00001 1.90330 A49 2.35360 0.00000 0.00000 -0.00002 -0.00002 2.35358 A50 2.02628 0.00000 0.00000 0.00002 0.00002 2.02630 A51 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 D1 -0.59950 0.00001 0.00000 -0.00010 -0.00010 -0.59960 D2 2.94909 0.00000 0.00000 0.00002 0.00002 2.94912 D3 1.19623 -0.00001 0.00000 0.00013 0.00013 1.19636 D4 2.71124 0.00001 0.00000 -0.00015 -0.00015 2.71109 D5 -0.02336 0.00000 0.00000 -0.00002 -0.00002 -0.02338 D6 -1.77622 0.00000 0.00000 0.00008 0.00008 -1.77614 D7 0.00010 0.00000 0.00000 -0.00019 -0.00019 -0.00009 D8 -2.97297 0.00000 0.00000 -0.00017 -0.00017 -2.97314 D9 2.97321 0.00000 0.00000 -0.00015 -0.00015 2.97306 D10 0.00014 0.00000 0.00000 -0.00013 -0.00013 0.00001 D11 2.73639 -0.00001 0.00000 0.00089 0.00089 2.73729 D12 -1.53371 0.00000 0.00000 0.00094 0.00094 -1.53278 D13 0.57292 0.00000 0.00000 0.00091 0.00091 0.57383 D14 -0.79402 0.00000 0.00000 0.00076 0.00076 -0.79326 D15 1.21906 0.00001 0.00000 0.00080 0.00080 1.21986 D16 -2.95750 0.00001 0.00000 0.00078 0.00078 -2.95672 D17 1.01105 0.00000 0.00000 0.00068 0.00068 1.01173 D18 3.02412 0.00000 0.00000 0.00072 0.00072 3.02485 D19 -1.15243 0.00000 0.00000 0.00070 0.00070 -1.15174 D20 -1.33348 -0.00001 0.00000 -0.00016 -0.00016 -1.33364 D21 2.20011 -0.00001 0.00000 0.00007 0.00007 2.20018 D22 -1.03636 0.00001 0.00000 0.00054 0.00054 -1.03582 D23 1.19528 0.00000 0.00000 0.00047 0.00047 1.19576 D24 -2.97930 0.00001 0.00000 0.00049 0.00049 -2.97881 D25 1.07163 -0.00001 0.00000 0.00029 0.00029 1.07192 D26 -2.97991 -0.00001 0.00000 0.00021 0.00021 -2.97970 D27 -0.87131 -0.00001 0.00000 0.00023 0.00023 -0.87107 D28 3.13090 0.00000 0.00000 0.00045 0.00045 3.13134 D29 -0.92065 0.00000 0.00000 0.00037 0.00037 -0.92027 D30 1.18796 0.00000 0.00000 0.00039 0.00039 1.18835 D31 0.59990 0.00000 0.00000 -0.00017 -0.00017 0.59973 D32 -2.71087 -0.00001 0.00000 -0.00019 -0.00019 -2.71107 D33 -2.94936 0.00001 0.00000 0.00012 0.00012 -2.94924 D34 0.02305 0.00000 0.00000 0.00010 0.00010 0.02316 D35 -1.19677 0.00002 0.00000 0.00029 0.00029 -1.19648 D36 1.77564 0.00001 0.00000 0.00027 0.00027 1.77591 D37 -0.57482 0.00001 0.00000 0.00098 0.00098 -0.57384 D38 -2.73831 0.00001 0.00000 0.00103 0.00103 -2.73729 D39 1.53173 0.00001 0.00000 0.00102 0.00102 1.53275 D40 2.95622 0.00000 0.00000 0.00069 0.00069 2.95692 D41 0.79273 0.00000 0.00000 0.00074 0.00074 0.79347 D42 -1.22041 0.00000 0.00000 0.00073 0.00073 -1.21968 D43 1.15121 0.00000 0.00000 0.00063 0.00063 1.15183 D44 -1.01228 0.00000 0.00000 0.00067 0.00067 -1.01161 D45 -3.02542 0.00000 0.00000 0.00066 0.00066 -3.02476 D46 -1.19549 0.00000 0.00000 0.00036 0.00036 -1.19513 D47 1.03609 0.00000 0.00000 0.00039 0.00039 1.03648 D48 2.97904 0.00000 0.00000 0.00036 0.00036 2.97941 D49 2.97996 -0.00001 0.00000 0.00034 0.00034 2.98030 D50 -1.07164 -0.00001 0.00000 0.00037 0.00037 -1.07128 D51 0.87131 0.00000 0.00000 0.00034 0.00034 0.87165 D52 0.92053 0.00000 0.00000 0.00038 0.00038 0.92091 D53 -3.13107 0.00000 0.00000 0.00041 0.00041 -3.13067 D54 -1.18812 0.00000 0.00000 0.00038 0.00038 -1.18774 D55 0.00127 -0.00001 0.00000 -0.00129 -0.00129 -0.00002 D56 2.16686 -0.00001 0.00000 -0.00134 -0.00134 2.16552 D57 -2.08701 -0.00001 0.00000 -0.00138 -0.00138 -2.08839 D58 -2.16428 0.00000 0.00000 -0.00131 -0.00131 -2.16558 D59 0.00132 -0.00001 0.00000 -0.00136 -0.00136 -0.00005 D60 2.03063 0.00000 0.00000 -0.00140 -0.00140 2.02923 D61 2.08971 0.00000 0.00000 -0.00133 -0.00133 2.08838 D62 -2.02788 -0.00001 0.00000 -0.00139 -0.00139 -2.02927 D63 0.00143 0.00000 0.00000 -0.00143 -0.00143 0.00001 D64 -0.81128 0.00000 0.00000 0.00028 0.00028 -0.81100 D65 0.00018 0.00000 0.00000 -0.00054 -0.00054 -0.00036 D66 -1.79174 0.00000 0.00000 -0.00067 -0.00067 -1.79241 D67 1.85317 -0.00001 0.00000 -0.00033 -0.00033 1.85284 D68 1.79261 0.00000 0.00000 -0.00059 -0.00059 1.79202 D69 0.00070 0.00000 0.00000 -0.00072 -0.00072 -0.00002 D70 -2.63759 0.00000 0.00000 -0.00037 -0.00037 -2.63796 D71 -1.85301 0.00001 0.00000 -0.00027 -0.00027 -1.85328 D72 2.63827 0.00001 0.00000 -0.00040 -0.00040 2.63787 D73 -0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00007 D74 1.20534 -0.00001 0.00000 0.00015 0.00015 1.20548 D75 -1.93922 -0.00001 0.00000 0.00010 0.00010 -1.93912 D76 -0.45738 0.00001 0.00000 0.00035 0.00035 -0.45702 D77 2.68125 0.00000 0.00000 0.00031 0.00031 2.68156 D78 -3.12862 0.00000 0.00000 0.00005 0.00005 -3.12857 D79 0.01000 0.00000 0.00000 0.00001 0.00001 0.01001 D80 2.30468 0.00000 0.00000 0.00016 0.00016 2.30484 D81 -1.40127 0.00001 0.00000 -0.00024 -0.00024 -1.40151 D82 1.93907 0.00000 0.00000 0.00027 0.00027 1.93934 D83 -1.20550 0.00000 0.00000 0.00034 0.00034 -1.20516 D84 -0.00997 0.00000 0.00000 0.00009 0.00009 -0.00988 D85 3.12865 0.00000 0.00000 0.00016 0.00016 3.12880 D86 -2.68195 0.00000 0.00000 0.00045 0.00045 -2.68150 D87 0.45667 0.00000 0.00000 0.00051 0.00051 0.45718 D88 -0.01624 0.00000 0.00000 0.00005 0.00005 -0.01619 D89 3.12301 0.00000 0.00000 0.00001 0.00001 3.12303 D90 0.01623 0.00000 0.00000 -0.00008 -0.00008 0.01614 D91 -3.12302 0.00000 0.00000 -0.00014 -0.00014 -3.12315 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002262 0.001800 NO RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-6.961416D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.738241 -0.082019 -0.029539 2 6 0 -3.613511 0.786967 1.053784 3 6 0 -2.453724 -1.656691 1.235901 4 6 0 -3.140751 -1.341065 0.064299 5 6 0 -3.592798 0.240562 2.439567 6 1 0 -3.082312 0.961660 3.134431 7 1 0 -4.661407 0.169311 2.787780 8 6 0 -2.941634 -1.131391 2.541814 9 1 0 -2.101785 -1.104150 3.288358 10 1 0 -3.694051 -1.868837 2.939670 11 1 0 -1.818681 -2.556194 1.286626 12 1 0 -3.907364 1.845041 0.958528 13 6 0 -0.880663 -0.219416 0.823804 14 1 0 -0.547106 -0.835409 -0.014666 15 6 0 -1.483744 1.051724 0.729441 16 1 0 -1.699199 1.592949 -0.194878 17 1 0 -3.077531 -1.993973 -0.818076 18 1 0 -4.150945 0.267926 -0.986663 19 6 0 -0.158687 -0.262660 2.124417 20 6 0 -1.133734 1.792284 1.971923 21 8 0 0.526864 -1.091512 2.701239 22 8 0 -0.344802 0.963238 2.794935 23 8 0 -1.371269 2.908606 2.404486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394375 0.000000 3 C 2.393932 2.711040 0.000000 4 C 1.396781 2.393972 1.394374 0.000000 5 C 2.494332 1.489759 2.519101 2.889254 0.000000 6 H 3.395617 2.154480 3.294738 3.838186 1.124017 7 H 2.975346 2.118095 3.258293 3.465686 1.126168 8 C 2.889224 2.519077 1.489767 2.494332 1.522079 9 H 3.838122 3.294687 2.154470 3.395605 2.179866 10 H 3.465671 3.258274 2.118077 2.975306 2.170235 11 H 3.396843 3.801626 1.102252 2.172209 3.506937 12 H 2.172196 1.102245 3.801595 3.396853 2.206078 13 C 2.985436 2.921328 2.170277 2.634947 3.190289 14 H 3.278896 3.629949 2.423554 2.643656 4.056749 15 C 2.635181 2.170531 2.921108 2.985553 2.833835 16 H 2.643964 2.423500 3.629957 3.279280 3.514963 17 H 2.171151 3.394814 2.172951 1.099486 3.983827 18 H 1.099488 2.172939 3.394776 2.171144 3.471502 19 C 4.181550 3.766136 2.828423 3.781501 3.485063 20 C 3.781840 2.828946 3.765571 4.181509 2.945085 21 O 5.164043 4.835855 3.369057 4.524061 4.337569 22 O 4.537140 3.707713 3.707042 4.536906 3.346345 23 O 4.524474 3.369480 4.835207 5.164033 3.472013 6 7 8 9 10 6 H 0.000000 7 H 1.800423 0.000000 8 C 2.179873 2.170241 0.000000 9 H 2.291876 2.902403 1.124018 0.000000 10 H 2.902390 2.261171 1.126166 1.800455 0.000000 11 H 4.169706 4.214609 2.206033 2.489078 2.592687 12 H 2.489102 2.592839 3.506932 4.169646 4.214655 13 C 3.403116 4.278123 2.833877 2.889277 3.887497 14 H 4.424199 5.078448 3.515246 3.660494 4.438394 15 C 2.889206 3.887538 3.190004 3.402621 4.277879 16 H 3.660031 4.438205 4.056495 4.423726 5.078266 17 H 4.935392 4.493401 3.471509 4.313544 3.810041 18 H 4.313544 3.810081 3.983801 4.935327 4.493396 19 C 3.326661 4.571776 2.945115 2.416298 3.967776 20 C 2.416262 3.967889 3.484415 3.325576 4.571167 21 O 4.174844 5.339973 3.472388 2.693448 4.298512 22 O 2.758482 4.389015 3.345904 2.757635 4.388516 23 O 2.692785 4.298332 4.336643 4.173380 5.339073 11 12 13 14 15 11 H 0.000000 12 H 4.882736 0.000000 13 C 2.560199 3.666204 0.000000 14 H 2.504270 4.407181 1.092584 0.000000 15 C 3.666022 2.560423 1.410110 2.234336 0.000000 16 H 4.407325 2.503974 2.234364 2.693829 1.092570 17 H 2.516062 4.310796 3.266658 2.896686 3.769779 18 H 4.310796 2.516026 3.769621 3.892272 3.267004 19 C 2.952588 4.455814 1.488191 2.248240 2.330094 20 C 4.455114 2.953435 2.330055 3.345958 1.488185 21 O 3.106123 5.596674 2.503286 2.931746 3.538925 22 O 4.102891 4.103878 2.360333 3.342142 2.360356 23 O 5.595876 3.107047 3.538893 4.533121 2.503284 16 17 18 19 20 16 H 0.000000 17 H 3.892837 0.000000 18 H 2.897183 2.509348 0.000000 19 C 3.345981 4.491699 5.089053 0.000000 20 C 2.248223 5.089025 4.492267 2.279641 0.000000 21 O 4.533120 5.117780 6.109876 1.220532 3.406723 22 O 3.342141 5.409875 5.410237 1.409630 1.409638 23 O 2.931754 6.109951 5.118562 3.406717 1.220536 21 22 23 21 O 0.000000 22 O 2.233960 0.000000 23 O 4.437557 2.233952 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 2.306833 -0.697651 -0.663751 2 6 0 1.371142 -1.355382 0.133842 3 6 0 1.370130 1.355658 0.134638 4 6 0 2.306363 0.699130 -0.663307 5 6 0 0.966171 -0.761449 1.438688 6 1 0 -0.044442 -1.146829 1.744560 7 1 0 1.693299 -1.130943 2.215228 8 6 0 0.965587 0.760630 1.439127 9 1 0 -0.045340 1.145047 1.745176 10 1 0 1.692435 1.130228 2.215876 11 1 0 1.211056 2.441497 0.031642 12 1 0 1.212765 -2.441239 0.030045 13 6 0 -0.292184 0.705154 -1.099729 14 1 0 0.065907 1.347136 -1.908042 15 6 0 -0.291994 -0.704955 -1.099904 16 1 0 0.066230 -1.346693 -1.908334 17 1 0 2.914550 1.255855 -1.390655 18 1 0 2.915408 -1.253493 -1.391453 19 6 0 -1.425265 1.139690 -0.238325 20 6 0 -1.424904 -1.139951 -0.238518 21 8 0 -1.886344 2.218552 0.098070 22 8 0 -2.077215 -0.000273 0.274027 23 8 0 -1.885583 -2.219005 0.097827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200732 0.8808585 0.6754143 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5596214828 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504198416486E-01 A.U. after 10 cycles Convg = 0.9487D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005944 -0.000011231 0.000001271 2 6 0.000005129 -0.000018310 -0.000006635 3 6 -0.000009849 -0.000011151 0.000002248 4 6 -0.000007823 0.000027855 -0.000007044 5 6 -0.000001645 0.000002650 0.000003250 6 1 0.000002157 0.000001823 -0.000000972 7 1 -0.000000546 -0.000000679 -0.000001957 8 6 0.000002367 0.000001768 0.000002524 9 1 0.000000429 -0.000000198 0.000000375 10 1 0.000000237 -0.000000148 0.000001514 11 1 0.000006676 0.000004766 -0.000001776 12 1 0.000006559 0.000002036 0.000002866 13 6 0.000002184 -0.000005055 -0.000006017 14 1 -0.000001309 -0.000004662 0.000004668 15 6 0.000000058 0.000001367 0.000004184 16 1 -0.000004773 0.000002391 -0.000002002 17 1 -0.000002032 -0.000000513 0.000000377 18 1 0.000000226 -0.000000750 -0.000000072 19 6 0.000002204 0.000009400 -0.000003342 20 6 -0.000006465 0.000003511 0.000003078 21 8 -0.000001434 -0.000004616 0.000003186 22 8 0.000000521 0.000000665 0.000001418 23 8 0.000001184 -0.000000916 -0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027855 RMS 0.000005692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018812 RMS 0.000002348 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 8 9 10 11 12 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04952 0.00176 0.00399 0.00719 0.00767 Eigenvalues --- 0.00889 0.01055 0.01239 0.01502 0.01661 Eigenvalues --- 0.01792 0.01956 0.02209 0.02415 0.02861 Eigenvalues --- 0.03029 0.03089 0.03294 0.03402 0.03582 Eigenvalues --- 0.03694 0.03711 0.03832 0.04115 0.04341 Eigenvalues --- 0.05439 0.07017 0.07411 0.07716 0.07871 Eigenvalues --- 0.08369 0.10981 0.11187 0.11352 0.11662 Eigenvalues --- 0.12517 0.14307 0.15466 0.16773 0.22511 Eigenvalues --- 0.27957 0.28187 0.29386 0.30410 0.31693 Eigenvalues --- 0.31797 0.31899 0.33729 0.34171 0.35275 Eigenvalues --- 0.35364 0.36513 0.36885 0.37437 0.39000 Eigenvalues --- 0.39654 0.42535 0.47387 0.50472 0.60060 Eigenvalues --- 0.63816 1.19738 1.206071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R6 R17 D72 D70 1 0.58815 0.48420 0.14972 0.13920 -0.13513 R19 D87 D86 D68 D31 1 -0.12416 -0.11919 -0.11689 -0.11688 -0.11466 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05343 -0.10818 0.00000 -0.04952 2 R2 -0.02472 0.10978 0.00000 0.00176 3 R3 -0.00289 0.00015 0.00000 0.00399 4 R4 0.02031 -0.00569 0.00000 0.00719 5 R5 0.01118 -0.00672 0.00000 0.00767 6 R6 -0.34332 0.48420 0.00000 0.00889 7 R7 0.05924 -0.11089 0.00000 0.01055 8 R8 0.01814 -0.00956 -0.00001 0.01239 9 R9 0.00734 -0.00211 0.00000 0.01502 10 R10 -0.53573 0.58815 0.00000 0.01661 11 R11 -0.00289 0.00033 0.00000 0.01792 12 R12 -0.00145 -0.00134 0.00000 0.01956 13 R13 -0.00315 -0.00023 0.00000 0.02209 14 R14 -0.00294 0.00813 0.00000 0.02415 15 R15 -0.00171 -0.00139 0.00000 0.02861 16 R16 -0.00288 0.00075 0.00000 0.03029 17 R17 0.07511 0.14972 0.00000 0.03089 18 R18 0.01299 -0.00508 0.00000 0.03294 19 R19 0.06016 -0.12416 0.00000 0.03402 20 R20 0.00738 0.01194 0.00000 0.03582 21 R21 0.01033 -0.00514 0.00000 0.03694 22 R22 0.00616 0.01402 0.00000 0.03711 23 R23 0.00008 -0.00441 0.00000 0.03832 24 R24 0.00259 0.00186 0.00000 0.04115 25 R25 0.00176 -0.00114 0.00000 0.04341 26 R26 0.00009 -0.00396 0.00000 0.05439 27 A1 -0.01756 0.01539 0.00000 0.07017 28 A2 -0.00461 0.02132 0.00000 0.07411 29 A3 0.02733 -0.03644 0.00000 0.07716 30 A4 -0.04205 0.02549 0.00001 0.07871 31 A5 -0.01290 0.00969 0.00000 0.08369 32 A6 0.04309 -0.04172 0.00000 0.10981 33 A7 -0.00555 0.01317 0.00000 0.11187 34 A8 0.01501 -0.03109 0.00000 0.11352 35 A9 0.09511 -0.04991 0.00001 0.11662 36 A10 -0.04886 0.02948 0.00000 0.12517 37 A11 -0.00814 0.01784 0.00000 0.14307 38 A12 0.08189 -0.05864 0.00000 0.15466 39 A13 -0.00356 0.00062 0.00000 0.16773 40 A14 0.05723 -0.04567 0.00000 0.22511 41 A15 0.01332 -0.01619 0.00000 0.27957 42 A16 -0.01178 0.01770 0.00000 0.28187 43 A17 0.02412 -0.03773 0.00000 0.29386 44 A18 -0.00727 0.02144 0.00000 0.30410 45 A19 -0.00493 -0.00062 0.00000 0.31693 46 A20 0.00504 -0.01174 0.00000 0.31797 47 A21 -0.00892 0.01643 0.00000 0.31899 48 A22 0.00612 0.00342 0.00000 0.33729 49 A23 0.00060 -0.00100 0.00000 0.34171 50 A24 0.00332 -0.00766 0.00000 0.35275 51 A25 -0.01130 0.01511 0.00000 0.35364 52 A26 -0.00245 0.00192 0.00000 0.36513 53 A27 0.00403 -0.01549 0.00000 0.36885 54 A28 -0.00001 0.00474 0.00000 0.37437 55 A29 0.00530 -0.01255 0.00000 0.39000 56 A30 0.00578 0.00491 0.00000 0.39654 57 A31 -0.08933 0.05548 0.00000 0.42535 58 A32 0.09571 -0.08700 0.00000 0.47387 59 A33 0.01731 -0.02428 0.00002 0.50472 60 A34 0.04648 -0.02794 -0.00001 0.60060 61 A35 -0.05527 0.04450 0.00000 0.63816 62 A36 -0.01778 0.00997 0.00000 1.19738 63 A37 -0.01007 0.01830 0.00000 1.20607 64 A38 0.02447 -0.00480 0.000001000.00000 65 A39 0.10131 -0.09840 0.000001000.00000 66 A40 0.03130 -0.02127 0.000001000.00000 67 A41 -0.06018 0.05339 0.000001000.00000 68 A42 -0.00586 0.01840 0.000001000.00000 69 A43 -0.01671 -0.00655 0.000001000.00000 70 A44 -0.10487 0.10669 0.000001000.00000 71 A45 -0.00367 0.00436 0.000001000.00000 72 A46 0.00328 -0.01184 0.000001000.00000 73 A47 0.00038 0.00748 0.000001000.00000 74 A48 0.00146 -0.01209 0.000001000.00000 75 A49 -0.00281 0.00241 0.000001000.00000 76 A50 0.00134 0.00967 0.000001000.00000 77 A51 0.01132 -0.01178 0.000001000.00000 78 D1 -0.12829 0.10939 0.000001000.00000 79 D2 0.04283 -0.02937 0.000001000.00000 80 D3 -0.09268 0.05288 0.000001000.00000 81 D4 -0.16541 0.11118 0.000001000.00000 82 D5 0.00571 -0.02757 0.000001000.00000 83 D6 -0.12980 0.05468 0.000001000.00000 84 D7 0.00672 0.00215 0.000001000.00000 85 D8 -0.02609 -0.00945 0.000001000.00000 86 D9 0.04050 0.00615 0.000001000.00000 87 D10 0.00768 -0.00545 0.000001000.00000 88 D11 0.09962 -0.09142 0.000001000.00000 89 D12 0.10712 -0.09421 0.000001000.00000 90 D13 0.10923 -0.10174 0.000001000.00000 91 D14 -0.06503 0.04018 0.000001000.00000 92 D15 -0.05753 0.03738 0.000001000.00000 93 D16 -0.05542 0.02986 0.000001000.00000 94 D17 0.05075 -0.03009 0.000001000.00000 95 D18 0.05825 -0.03289 0.000001000.00000 96 D19 0.06036 -0.04041 0.000001000.00000 97 D20 -0.09259 0.05188 0.000001000.00000 98 D21 0.08037 -0.08460 0.000001000.00000 99 D22 0.00314 -0.00313 0.000001000.00000 100 D23 -0.01595 0.01446 0.000001000.00000 101 D24 -0.01052 -0.01317 0.000001000.00000 102 D25 -0.02779 0.00856 0.000001000.00000 103 D26 -0.04688 0.02615 0.000001000.00000 104 D27 -0.04145 -0.00149 0.000001000.00000 105 D28 -0.00463 0.00149 0.000001000.00000 106 D29 -0.02373 0.01908 0.000001000.00000 107 D30 -0.01829 -0.00855 0.000001000.00000 108 D31 0.12907 -0.11466 0.000001000.00000 109 D32 0.16517 -0.10898 0.000001000.00000 110 D33 -0.04170 0.01997 0.000001000.00000 111 D34 -0.00560 0.02565 0.000001000.00000 112 D35 0.02236 -0.03180 0.000001000.00000 113 D36 0.05846 -0.02611 0.000001000.00000 114 D37 -0.13855 0.11266 0.000001000.00000 115 D38 -0.12831 0.09379 0.000001000.00000 116 D39 -0.13613 0.09558 0.000001000.00000 117 D40 0.02499 -0.01947 0.000001000.00000 118 D41 0.03523 -0.03834 0.000001000.00000 119 D42 0.02741 -0.03655 0.000001000.00000 120 D43 -0.02015 0.02360 0.000001000.00000 121 D44 -0.00991 0.00472 0.000001000.00000 122 D45 -0.01773 0.00651 0.000001000.00000 123 D46 -0.00686 -0.00013 0.000001000.00000 124 D47 -0.02455 0.00777 0.000001000.00000 125 D48 -0.01154 0.00910 0.000001000.00000 126 D49 0.01545 -0.00970 0.000001000.00000 127 D50 -0.00223 -0.00181 0.000001000.00000 128 D51 0.01078 -0.00048 0.000001000.00000 129 D52 0.00176 0.00503 0.000001000.00000 130 D53 -0.01593 0.01292 0.000001000.00000 131 D54 -0.00292 0.01425 0.000001000.00000 132 D55 0.02218 -0.00668 0.000001000.00000 133 D56 0.01065 0.01060 0.000001000.00000 134 D57 0.02068 0.01196 0.000001000.00000 135 D58 0.03475 -0.01716 0.000001000.00000 136 D59 0.02322 0.00013 0.000001000.00000 137 D60 0.03325 0.00149 0.000001000.00000 138 D61 0.02511 -0.01628 0.000001000.00000 139 D62 0.01359 0.00100 0.000001000.00000 140 D63 0.02362 0.00236 0.000001000.00000 141 D64 0.05111 -0.04523 0.000001000.00000 142 D65 0.01184 -0.00319 0.000001000.00000 143 D66 -0.11340 0.10544 0.000001000.00000 144 D67 0.05463 -0.02144 0.000001000.00000 145 D68 0.12618 -0.11688 0.000001000.00000 146 D69 0.00095 -0.00825 0.000001000.00000 147 D70 0.16897 -0.13513 0.000001000.00000 148 D71 -0.04336 0.03057 0.000001000.00000 149 D72 -0.16860 0.13920 0.000001000.00000 150 D73 -0.00057 0.01232 0.000001000.00000 151 D74 -0.03426 -0.00952 0.000001000.00000 152 D75 -0.03805 -0.01060 0.000001000.00000 153 D76 -0.17143 0.10790 0.000001000.00000 154 D77 -0.17522 0.10681 0.000001000.00000 155 D78 -0.00006 -0.04146 0.000001000.00000 156 D79 -0.00386 -0.04255 0.000001000.00000 157 D80 0.09775 -0.09057 0.000001000.00000 158 D81 -0.09036 0.06131 0.000001000.00000 159 D82 0.04208 0.01364 0.000001000.00000 160 D83 0.03605 0.01134 0.000001000.00000 161 D84 0.00483 0.02170 0.000001000.00000 162 D85 -0.00120 0.01940 0.000001000.00000 163 D86 0.17691 -0.11689 0.000001000.00000 164 D87 0.17088 -0.11919 0.000001000.00000 165 D88 0.00671 0.05629 0.000001000.00000 166 D89 0.00370 0.05544 0.000001000.00000 167 D90 -0.00708 -0.04859 0.000001000.00000 168 D91 -0.00232 -0.04677 0.000001000.00000 RFO step: Lambda0=1.899843963D-10 Lambda=-1.93205830D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015688 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 -0.00001 -0.00001 2.63498 R2 2.63953 -0.00002 0.00000 -0.00004 -0.00004 2.63949 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R5 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R6 4.10171 0.00000 0.00000 -0.00024 -0.00024 4.10147 R7 2.63498 0.00001 0.00000 0.00000 0.00000 2.63499 R8 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81525 R9 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R10 4.10123 0.00000 0.00000 0.00019 0.00019 4.10142 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87631 0.00000 0.00000 0.00000 0.00000 2.87631 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R17 4.73182 0.00000 0.00000 -0.00016 -0.00016 4.73166 R18 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R19 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R20 2.81227 0.00000 0.00000 0.00001 0.00001 2.81228 R21 2.06466 0.00000 0.00000 0.00003 0.00003 2.06469 R22 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R23 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66382 0.00000 0.00000 0.00001 0.00001 2.66382 R25 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06156 0.00000 0.00000 -0.00005 -0.00005 2.06151 A2 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A3 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A4 2.08905 0.00000 0.00000 0.00003 0.00003 2.08908 A5 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A6 1.61851 0.00000 0.00000 0.00003 0.00003 1.61854 A7 2.02214 0.00000 0.00000 -0.00006 -0.00006 2.02208 A8 1.74172 0.00000 0.00000 0.00010 0.00010 1.74182 A9 1.70276 0.00000 0.00000 -0.00011 -0.00011 1.70265 A10 2.08904 0.00000 0.00000 0.00005 0.00005 2.08909 A11 2.10279 0.00000 0.00000 0.00000 0.00000 2.10279 A12 1.61849 0.00000 0.00000 0.00003 0.00003 1.61852 A13 2.02205 0.00000 0.00000 0.00005 0.00005 2.02210 A14 1.74195 0.00000 0.00000 -0.00010 -0.00010 1.74185 A15 1.70276 0.00000 0.00000 -0.00016 -0.00016 1.70261 A16 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A17 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A18 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10779 A19 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92415 A20 1.87301 0.00000 0.00000 -0.00002 -0.00002 1.87299 A21 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A22 1.85500 0.00000 0.00000 0.00004 0.00004 1.85504 A23 1.92031 0.00000 0.00000 0.00001 0.00001 1.92031 A24 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A25 1.98128 0.00000 0.00000 -0.00003 -0.00003 1.98125 A26 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A27 1.87298 0.00000 0.00000 0.00004 0.00004 1.87302 A28 1.92029 0.00000 0.00000 0.00001 0.00001 1.92030 A29 1.90513 0.00000 0.00000 0.00001 0.00001 1.90515 A30 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85502 A31 1.27455 0.00000 0.00000 0.00002 0.00002 1.27457 A32 1.56442 0.00000 0.00000 -0.00019 -0.00019 1.56423 A33 1.87517 0.00000 0.00000 -0.00004 -0.00004 1.87513 A34 1.73802 0.00000 0.00000 0.00014 0.00014 1.73816 A35 2.19869 0.00000 0.00000 0.00011 0.00011 2.19880 A36 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A37 1.86728 0.00000 0.00000 -0.00003 -0.00003 1.86726 A38 1.87517 0.00000 0.00000 0.00002 0.00002 1.87518 A39 1.56414 0.00000 0.00000 0.00006 0.00006 1.56420 A40 1.73829 0.00000 0.00000 -0.00011 -0.00011 1.73819 A41 2.19876 0.00000 0.00000 0.00002 0.00002 2.19879 A42 1.86724 0.00000 0.00000 0.00002 0.00002 1.86727 A43 2.10157 0.00000 0.00000 -0.00004 -0.00004 2.10153 A44 1.40411 0.00000 0.00000 -0.00014 -0.00014 1.40397 A45 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A46 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A47 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A48 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A49 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A50 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A51 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.59960 0.00000 0.00000 -0.00008 -0.00008 -0.59968 D2 2.94912 0.00000 0.00000 -0.00006 -0.00006 2.94906 D3 1.19636 0.00000 0.00000 0.00005 0.00005 1.19641 D4 2.71109 0.00000 0.00000 -0.00004 -0.00004 2.71105 D5 -0.02338 0.00000 0.00000 -0.00002 -0.00002 -0.02340 D6 -1.77614 0.00000 0.00000 0.00009 0.00009 -1.77605 D7 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00003 D8 -2.97314 0.00000 0.00000 0.00000 0.00000 -2.97315 D9 2.97306 0.00000 0.00000 0.00002 0.00002 2.97308 D10 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D11 2.73729 0.00000 0.00000 0.00008 0.00008 2.73736 D12 -1.53278 0.00000 0.00000 0.00011 0.00011 -1.53267 D13 0.57383 0.00000 0.00000 0.00009 0.00009 0.57392 D14 -0.79326 0.00000 0.00000 0.00008 0.00008 -0.79319 D15 1.21986 0.00000 0.00000 0.00011 0.00011 1.21997 D16 -2.95672 0.00000 0.00000 0.00009 0.00009 -2.95663 D17 1.01173 0.00000 0.00000 -0.00002 -0.00002 1.01171 D18 3.02485 0.00000 0.00000 0.00001 0.00001 3.02486 D19 -1.15174 0.00000 0.00000 -0.00001 -0.00001 -1.15174 D20 -1.33364 0.00000 0.00000 0.00011 0.00011 -1.33353 D21 2.20018 0.00000 0.00000 0.00011 0.00011 2.20029 D22 -1.03582 0.00000 0.00000 -0.00025 -0.00025 -1.03607 D23 1.19576 0.00000 0.00000 -0.00020 -0.00020 1.19556 D24 -2.97881 0.00000 0.00000 -0.00024 -0.00024 -2.97904 D25 1.07192 0.00000 0.00000 -0.00020 -0.00020 1.07172 D26 -2.97970 0.00000 0.00000 -0.00015 -0.00015 -2.97984 D27 -0.87107 0.00000 0.00000 -0.00018 -0.00018 -0.87126 D28 3.13134 0.00000 0.00000 -0.00027 -0.00027 3.13107 D29 -0.92027 0.00000 0.00000 -0.00022 -0.00022 -0.92049 D30 1.18835 0.00000 0.00000 -0.00025 -0.00025 1.18810 D31 0.59973 0.00000 0.00000 -0.00005 -0.00005 0.59967 D32 -2.71107 0.00000 0.00000 0.00001 0.00001 -2.71105 D33 -2.94924 0.00000 0.00000 0.00021 0.00021 -2.94903 D34 0.02316 0.00000 0.00000 0.00028 0.00028 0.02344 D35 -1.19648 0.00000 0.00000 0.00004 0.00004 -1.19644 D36 1.77591 0.00000 0.00000 0.00011 0.00011 1.77602 D37 -0.57384 0.00000 0.00000 0.00007 0.00007 -0.57378 D38 -2.73729 0.00000 0.00000 0.00008 0.00008 -2.73721 D39 1.53275 0.00000 0.00000 0.00009 0.00009 1.53283 D40 2.95692 0.00000 0.00000 -0.00017 -0.00017 2.95674 D41 0.79347 0.00000 0.00000 -0.00016 -0.00016 0.79331 D42 -1.21968 0.00000 0.00000 -0.00015 -0.00015 -1.21983 D43 1.15183 0.00000 0.00000 0.00005 0.00005 1.15188 D44 -1.01161 0.00000 0.00000 0.00006 0.00006 -1.01155 D45 -3.02476 0.00000 0.00000 0.00007 0.00007 -3.02470 D46 -1.19513 0.00000 0.00000 -0.00026 -0.00026 -1.19539 D47 1.03648 0.00000 0.00000 -0.00023 -0.00023 1.03625 D48 2.97941 0.00000 0.00000 -0.00022 -0.00022 2.97919 D49 2.98030 0.00000 0.00000 -0.00030 -0.00030 2.98000 D50 -1.07128 0.00000 0.00000 -0.00026 -0.00026 -1.07154 D51 0.87165 0.00000 0.00000 -0.00025 -0.00025 0.87140 D52 0.92091 0.00000 0.00000 -0.00028 -0.00028 0.92063 D53 -3.13067 0.00000 0.00000 -0.00025 -0.00025 -3.13091 D54 -1.18774 0.00000 0.00000 -0.00023 -0.00023 -1.18797 D55 -0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00009 D56 2.16552 0.00000 0.00000 -0.00009 -0.00009 2.16543 D57 -2.08839 0.00000 0.00000 -0.00010 -0.00010 -2.08850 D58 -2.16558 0.00000 0.00000 -0.00004 -0.00004 -2.16563 D59 -0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00010 D60 2.02923 0.00000 0.00000 -0.00008 -0.00008 2.02915 D61 2.08838 0.00000 0.00000 -0.00010 -0.00010 2.08827 D62 -2.02927 0.00000 0.00000 -0.00012 -0.00012 -2.02939 D63 0.00001 0.00000 0.00000 -0.00014 -0.00014 -0.00013 D64 -0.81100 0.00000 0.00000 -0.00018 -0.00018 -0.81118 D65 -0.00036 0.00000 0.00000 0.00025 0.00025 -0.00011 D66 -1.79241 0.00000 0.00000 0.00015 0.00015 -1.79225 D67 1.85284 0.00000 0.00000 0.00015 0.00015 1.85299 D68 1.79202 0.00000 0.00000 0.00002 0.00002 1.79204 D69 -0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00010 D70 -2.63796 0.00000 0.00000 -0.00009 -0.00009 -2.63805 D71 -1.85328 0.00000 0.00000 0.00012 0.00012 -1.85315 D72 2.63787 0.00000 0.00000 0.00003 0.00003 2.63789 D73 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D74 1.20548 0.00000 0.00000 -0.00016 -0.00016 1.20532 D75 -1.93912 0.00000 0.00000 -0.00005 -0.00005 -1.93918 D76 -0.45702 0.00000 0.00000 -0.00002 -0.00002 -0.45704 D77 2.68156 0.00000 0.00000 0.00009 0.00009 2.68165 D78 -3.12857 0.00000 0.00000 -0.00016 -0.00016 -3.12874 D79 0.01001 0.00000 0.00000 -0.00005 -0.00005 0.00996 D80 2.30484 0.00000 0.00000 0.00016 0.00016 2.30500 D81 -1.40151 0.00000 0.00000 0.00019 0.00019 -1.40133 D82 1.93934 0.00000 0.00000 0.00000 0.00000 1.93934 D83 -1.20516 0.00000 0.00000 0.00000 0.00000 -1.20516 D84 -0.00988 0.00000 0.00000 0.00002 0.00002 -0.00986 D85 3.12880 0.00000 0.00000 0.00002 0.00002 3.12882 D86 -2.68150 0.00000 0.00000 0.00000 0.00000 -2.68151 D87 0.45718 0.00000 0.00000 -0.00001 -0.00001 0.45717 D88 -0.01619 0.00000 0.00000 0.00007 0.00007 -0.01612 D89 3.12303 0.00000 0.00000 0.00015 0.00015 3.12318 D90 0.01614 0.00000 0.00000 -0.00005 -0.00005 0.01609 D91 -3.12315 0.00000 0.00000 -0.00005 -0.00005 -3.12321 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-9.565260D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 1.3428 1.5043 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 1.4495 1.3441 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0995 1.0997 1.0931 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4898 1.4833 1.5351 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1022 1.1003 1.1182 -DE/DX = 0.0 ! ! R6 R(2,15) 2.1705 2.841 1.5361 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 1.3428 1.5044 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4898 1.4833 1.5351 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1023 1.1003 1.1182 -DE/DX = 0.0 ! ! R10 R(3,13) 2.1703 4.7533 1.5361 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0995 1.0997 1.0931 -DE/DX = 0.0 ! ! R12 R(5,6) 1.124 1.1234 1.1207 -DE/DX = 0.0 ! ! R13 R(5,7) 1.1262 1.1261 1.1192 -DE/DX = 0.0 ! ! R14 R(5,8) 1.5221 1.5205 1.5253 -DE/DX = 0.0 ! ! R15 R(8,9) 1.124 1.1261 1.1207 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1262 1.1234 1.1192 -DE/DX = 0.0 ! ! R17 R(12,16) 2.504 1.7016 2.5062 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0926 1.0905 1.121 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4101 1.3487 1.5493 -DE/DX = 0.0 ! ! R20 R(13,19) 1.4882 1.4976 1.511 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0926 1.0905 1.121 -DE/DX = 0.0 ! ! R22 R(15,20) 1.4882 1.4976 1.511 -DE/DX = 0.0 ! ! R23 R(19,21) 1.2205 1.2166 1.2199 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4096 1.4093 1.3985 -DE/DX = 0.0 ! ! R25 R(20,22) 1.4096 1.4093 1.3984 -DE/DX = 0.0 ! ! R26 R(20,23) 1.2205 1.2166 1.2199 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1184 120.5173 114.2302 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.767 121.9876 119.6621 -DE/DX = 0.0 ! ! A3 A(4,1,18) 120.3939 117.4951 126.1029 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6939 122.5207 107.4779 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4805 121.6579 112.6373 -DE/DX = 0.0 ! ! A6 A(1,2,15) 92.7337 100.6174 106.6359 -DE/DX = 0.0 ! ! A7 A(5,2,12) 115.8599 115.7918 110.8884 -DE/DX = 0.0 ! ! A8 A(5,2,15) 99.7934 117.4144 108.664 -DE/DX = 0.0 ! ! A9 A(12,2,15) 97.5611 50.2884 110.353 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.6934 122.5192 107.4644 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.4813 121.6582 112.6395 -DE/DX = 0.0 ! ! A12 A(4,3,13) 92.7328 60.0221 106.647 -DE/DX = 0.0 ! ! A13 A(8,3,11) 115.855 115.7916 110.8887 -DE/DX = 0.0 ! ! A14 A(8,3,13) 99.8063 74.7574 108.6656 -DE/DX = 0.0 ! ! A15 A(11,3,13) 97.5612 141.2433 110.3514 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1154 120.5169 114.2298 -DE/DX = 0.0 ! ! A17 A(1,4,17) 120.3947 117.4951 126.1034 -DE/DX = 0.0 ! ! A18 A(3,4,17) 120.7684 121.988 119.6633 -DE/DX = 0.0 ! ! A19 A(2,5,6) 110.2469 109.3564 109.317 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.3155 107.6645 109.059 -DE/DX = 0.0 ! ! A21 A(2,5,8) 113.5178 114.6248 110.0701 -DE/DX = 0.0 ! ! A22 A(6,5,7) 106.2835 106.6766 107.6002 -DE/DX = 0.0 ! ! A23 A(6,5,8) 110.0254 108.8674 110.4109 -DE/DX = 0.0 ! ! A24 A(7,5,8) 109.1564 109.3561 110.3331 -DE/DX = 0.0 ! ! A25 A(3,8,5) 113.519 114.6237 110.0662 -DE/DX = 0.0 ! ! A26 A(3,8,9) 110.2456 107.6649 109.3235 -DE/DX = 0.0 ! ! A27 A(3,8,10) 107.3138 109.3564 109.0526 -DE/DX = 0.0 ! ! A28 A(5,8,9) 110.0248 109.3564 110.4143 -DE/DX = 0.0 ! ! A29 A(5,8,10) 109.1561 108.8676 110.3313 -DE/DX = 0.0 ! ! A30 A(9,8,10) 106.2864 106.6768 107.6025 -DE/DX = 0.0 ! ! A31 A(2,12,16) 73.0262 124.9955 60.564 -DE/DX = 0.0 ! ! A32 A(3,13,14) 89.6348 64.2345 109.6956 -DE/DX = 0.0 ! ! A33 A(3,13,15) 107.4396 95.8055 109.5835 -DE/DX = 0.0 ! ! A34 A(3,13,19) 99.5812 115.4635 113.1885 -DE/DX = 0.0 ! ! A35 A(14,13,15) 125.9759 130.3618 111.2788 -DE/DX = 0.0 ! ! A36 A(14,13,19) 120.411 121.6647 108.8985 -DE/DX = 0.0 ! ! A37 A(15,13,19) 106.9875 107.9736 104.1091 -DE/DX = 0.0 ! ! A38 A(2,15,13) 107.4393 94.4532 109.5765 -DE/DX = 0.0 ! ! A39 A(2,15,16) 89.6187 60.9705 109.6948 -DE/DX = 0.0 ! ! A40 A(2,15,20) 99.597 121.3111 113.1954 -DE/DX = 0.0 ! ! A41 A(13,15,16) 125.9799 130.3617 111.2788 -DE/DX = 0.0 ! ! A42 A(13,15,20) 106.9852 107.9736 104.1094 -DE/DX = 0.0 ! ! A43 A(16,15,20) 120.4109 121.6647 108.8991 -DE/DX = 0.0 ! ! A44 A(12,16,15) 80.4494 108.91 60.8969 -DE/DX = 0.0 ! ! A45 A(13,19,21) 134.8502 134.6922 133.2356 -DE/DX = 0.0 ! ! A46 A(13,19,22) 109.0498 108.2793 111.0639 -DE/DX = 0.0 ! ! A47 A(21,19,22) 116.0998 117.0285 115.6923 -DE/DX = 0.0 ! ! A48 A(15,20,22) 109.0513 108.279 111.0658 -DE/DX = 0.0 ! ! A49 A(15,20,23) 134.8502 134.6922 133.2237 -DE/DX = 0.0 ! ! A50 A(22,20,23) 116.0983 117.0288 115.7026 -DE/DX = 0.0 ! ! A51 A(19,22,20) 107.9174 107.4945 109.636 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -34.3545 -1.6603 -57.554 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 168.972 -179.5992 -179.9874 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 68.5461 130.7997 58.8211 -DE/DX = 0.0 ! ! D4 D(18,1,2,5) 155.3339 178.3891 121.6969 -DE/DX = 0.0 ! ! D5 D(18,1,2,12) -1.3397 0.4502 -0.7364 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -101.7655 -49.1509 -121.928 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0053 -7.3816 -0.0309 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) -170.3486 172.546 179.2792 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) 170.3438 172.5712 -179.2253 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) 0.0006 -7.5012 0.0849 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 156.835 140.5597 176.4622 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -87.8217 -103.9037 -66.1446 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 32.8778 18.0076 55.0282 -DE/DX = 0.0 ! ! D14 D(12,2,5,6) -45.4505 -41.3888 -60.0281 -DE/DX = 0.0 ! ! D15 D(12,2,5,7) 69.8928 74.1478 57.3652 -DE/DX = 0.0 ! ! D16 D(12,2,5,8) -169.4077 -163.9408 178.538 -DE/DX = 0.0 ! ! D17 D(15,2,5,6) 57.9676 15.3305 61.4277 -DE/DX = 0.0 ! ! D18 D(15,2,5,7) 173.3109 130.8671 178.8209 -DE/DX = 0.0 ! ! D19 D(15,2,5,8) -65.9896 -107.2216 -60.0062 -DE/DX = 0.0 ! ! D20 D(1,2,12,16) -76.412 -53.4153 -95.3907 -DE/DX = 0.0 ! ! D21 D(5,2,12,16) 126.0611 128.5148 144.1153 -DE/DX = 0.0 ! ! D22 D(1,2,15,13) -59.348 -47.0588 -55.8852 -DE/DX = 0.0 ! ! D23 D(1,2,15,16) 68.5117 87.3426 66.5536 -DE/DX = 0.0 ! ! D24 D(1,2,15,20) -170.6731 -161.2416 -171.5986 -DE/DX = 0.0 ! ! D25 D(5,2,15,13) 61.4162 88.4528 59.6957 -DE/DX = 0.0 ! ! D26 D(5,2,15,16) -170.724 -137.1458 -177.8656 -DE/DX = 0.0 ! ! D27 D(5,2,15,20) -49.9089 -25.7299 -56.0177 -DE/DX = 0.0 ! ! D28 D(12,2,15,13) 179.4127 -169.6373 -178.5213 -DE/DX = 0.0 ! ! D29 D(12,2,15,16) -52.7276 -35.2359 -56.0826 -DE/DX = 0.0 ! ! D30 D(12,2,15,20) 68.0875 76.1799 65.7653 -DE/DX = 0.0 ! ! D31 D(8,3,4,1) 34.3617 -1.6865 57.6043 -DE/DX = 0.0 ! ! D32 D(8,3,4,17) -155.3327 178.3893 -121.7543 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -168.9788 -179.5761 -179.9699 -DE/DX = 0.0 ! ! D34 D(11,3,4,17) 1.3268 0.4997 0.6715 -DE/DX = 0.0 ! ! D35 D(13,3,4,1) -68.5533 -44.9924 -58.7716 -DE/DX = 0.0 ! ! D36 D(13,3,4,17) 101.7523 135.0834 121.8698 -DE/DX = 0.0 ! ! D37 D(4,3,8,5) -32.8788 18.0326 -55.0466 -DE/DX = 0.0 ! ! D38 D(4,3,8,9) -156.8351 -103.8788 -176.4865 -DE/DX = 0.0 ! ! D39 D(4,3,8,10) 87.82 140.5842 66.1174 -DE/DX = 0.0 ! ! D40 D(11,3,8,5) 169.4188 -163.9625 -178.5502 -DE/DX = 0.0 ! ! D41 D(11,3,8,9) 45.4626 74.1262 60.0099 -DE/DX = 0.0 ! ! D42 D(11,3,8,10) -69.8824 -41.4109 -57.3862 -DE/DX = 0.0 ! ! D43 D(13,3,8,5) 65.9951 56.0424 59.9947 -DE/DX = 0.0 ! ! D44 D(13,3,8,9) -57.9611 -65.869 -61.4452 -DE/DX = 0.0 ! ! D45 D(13,3,8,10) -173.3061 178.594 -178.8413 -DE/DX = 0.0 ! ! D46 D(4,3,13,14) -68.4758 -47.246 -66.5715 -DE/DX = 0.0 ! ! D47 D(4,3,13,15) 59.3859 85.1101 55.8723 -DE/DX = 0.0 ! ! D48 D(4,3,13,19) 170.7073 -161.8136 171.5856 -DE/DX = 0.0 ! ! D49 D(8,3,13,14) 170.7586 169.5839 177.8568 -DE/DX = 0.0 ! ! D50 D(8,3,13,15) -61.3796 -58.06 -59.6994 -DE/DX = 0.0 ! ! D51 D(8,3,13,19) 49.9418 55.0163 56.0139 -DE/DX = 0.0 ! ! D52 D(11,3,13,14) 52.7642 57.1922 56.0734 -DE/DX = 0.0 ! ! D53 D(11,3,13,15) -179.374 -170.4517 178.5172 -DE/DX = 0.0 ! ! D54 D(11,3,13,19) -68.0526 -57.3754 -65.7695 -DE/DX = 0.0 ! ! D55 D(2,5,8,3) -0.0013 -24.8994 0.0064 -DE/DX = 0.0 ! ! D56 D(2,5,8,9) 124.075 96.0859 120.7931 -DE/DX = 0.0 ! ! D57 D(2,5,8,10) -119.6561 -147.7149 -120.3894 -DE/DX = 0.0 ! ! D58 D(6,5,8,3) -124.0789 -147.7155 -120.7726 -DE/DX = 0.0 ! ! D59 D(6,5,8,9) -0.0026 -26.7302 0.0142 -DE/DX = 0.0 ! ! D60 D(6,5,8,10) 116.2663 89.4689 118.8317 -DE/DX = 0.0 ! ! D61 D(7,5,8,3) 119.6551 96.0859 120.4138 -DE/DX = 0.0 ! ! D62 D(7,5,8,9) -116.2686 -142.9288 -118.7995 -DE/DX = 0.0 ! ! D63 D(7,5,8,10) 0.0003 -26.7297 0.0181 -DE/DX = 0.0 ! ! D64 D(2,12,16,15) -46.4669 -56.7242 -36.159 -DE/DX = 0.0 ! ! D65 D(3,13,15,2) -0.0209 -5.7972 0.0024 -DE/DX = 0.0 ! ! D66 D(3,13,15,16) -102.6973 -60.8665 -121.4879 -DE/DX = 0.0 ! ! D67 D(3,13,15,20) 106.16 119.1811 121.3631 -DE/DX = 0.0 ! ! D68 D(14,13,15,2) 102.6751 55.0587 121.4984 -DE/DX = 0.0 ! ! D69 D(14,13,15,16) -0.0013 -0.0106 0.0082 -DE/DX = 0.0 ! ! D70 D(14,13,15,20) -151.144 -179.963 -117.1408 -DE/DX = 0.0 ! ! D71 D(19,13,15,2) -106.1851 -124.961 -121.3536 -DE/DX = 0.0 ! ! D72 D(19,13,15,16) 151.1385 179.9698 117.1562 -DE/DX = 0.0 ! ! D73 D(19,13,15,20) -0.0042 0.0173 0.0072 -DE/DX = 0.0 ! ! D74 D(3,13,19,21) 69.069 74.2279 61.4243 -DE/DX = 0.0 ! ! D75 D(3,13,19,22) -111.1036 -105.8 -119.6908 -DE/DX = 0.0 ! ! D76 D(14,13,19,21) -26.1856 0.0093 -60.8641 -DE/DX = 0.0 ! ! D77 D(14,13,19,22) 153.6418 179.9814 118.0208 -DE/DX = 0.0 ! ! D78 D(15,13,19,21) -179.2541 -179.9731 -179.6518 -DE/DX = 0.0 ! ! D79 D(15,13,19,22) 0.5733 -0.001 -0.7668 -DE/DX = 0.0 ! ! D80 D(13,15,16,12) 132.0576 86.8571 144.8299 -DE/DX = 0.0 ! ! D81 D(20,15,16,12) -80.3008 -93.1961 -100.9747 -DE/DX = 0.0 ! ! D82 D(2,15,20,22) 111.1159 107.0018 119.6737 -DE/DX = 0.0 ! ! D83 D(2,15,20,23) -69.0507 -73.006 -61.4198 -DE/DX = 0.0 ! ! D84 D(13,15,20,22) -0.5663 -0.0283 0.7544 -DE/DX = 0.0 ! ! D85 D(13,15,20,23) 179.2671 179.9638 179.6608 -DE/DX = 0.0 ! ! D86 D(16,15,20,22) -153.6389 -179.9857 -118.0338 -DE/DX = 0.0 ! ! D87 D(16,15,20,23) 26.1946 0.0064 60.8727 -DE/DX = 0.0 ! ! D88 D(13,19,22,20) -0.9276 -0.0168 1.2828 -DE/DX = 0.0 ! ! D89 D(21,19,22,20) 178.9362 179.9609 -179.6186 -DE/DX = 0.0 ! ! D90 D(15,20,22,19) 0.925 0.0271 -1.2778 -DE/DX = 0.0 ! ! D91 D(23,20,22,19) -178.9436 -179.9666 179.6066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.738241 -0.082019 -0.029539 2 6 0 -3.613511 0.786967 1.053784 3 6 0 -2.453724 -1.656691 1.235901 4 6 0 -3.140751 -1.341065 0.064299 5 6 0 -3.592798 0.240562 2.439567 6 1 0 -3.082312 0.961660 3.134431 7 1 0 -4.661407 0.169311 2.787780 8 6 0 -2.941634 -1.131391 2.541814 9 1 0 -2.101785 -1.104150 3.288358 10 1 0 -3.694051 -1.868837 2.939670 11 1 0 -1.818681 -2.556194 1.286626 12 1 0 -3.907364 1.845041 0.958528 13 6 0 -0.880663 -0.219416 0.823804 14 1 0 -0.547106 -0.835409 -0.014666 15 6 0 -1.483744 1.051724 0.729441 16 1 0 -1.699199 1.592949 -0.194878 17 1 0 -3.077531 -1.993973 -0.818076 18 1 0 -4.150945 0.267926 -0.986663 19 6 0 -0.158687 -0.262660 2.124417 20 6 0 -1.133734 1.792284 1.971923 21 8 0 0.526864 -1.091512 2.701239 22 8 0 -0.344802 0.963238 2.794935 23 8 0 -1.371269 2.908606 2.404486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394375 0.000000 3 C 2.393932 2.711040 0.000000 4 C 1.396781 2.393972 1.394374 0.000000 5 C 2.494332 1.489759 2.519101 2.889254 0.000000 6 H 3.395617 2.154480 3.294738 3.838186 1.124017 7 H 2.975346 2.118095 3.258293 3.465686 1.126168 8 C 2.889224 2.519077 1.489767 2.494332 1.522079 9 H 3.838122 3.294687 2.154470 3.395605 2.179866 10 H 3.465671 3.258274 2.118077 2.975306 2.170235 11 H 3.396843 3.801626 1.102252 2.172209 3.506937 12 H 2.172196 1.102245 3.801595 3.396853 2.206078 13 C 2.985436 2.921328 2.170277 2.634947 3.190289 14 H 3.278896 3.629949 2.423554 2.643656 4.056749 15 C 2.635181 2.170531 2.921108 2.985553 2.833835 16 H 2.643964 2.423500 3.629957 3.279280 3.514963 17 H 2.171151 3.394814 2.172951 1.099486 3.983827 18 H 1.099488 2.172939 3.394776 2.171144 3.471502 19 C 4.181550 3.766136 2.828423 3.781501 3.485063 20 C 3.781840 2.828946 3.765571 4.181509 2.945085 21 O 5.164043 4.835855 3.369057 4.524061 4.337569 22 O 4.537140 3.707713 3.707042 4.536906 3.346345 23 O 4.524474 3.369480 4.835207 5.164033 3.472013 6 7 8 9 10 6 H 0.000000 7 H 1.800423 0.000000 8 C 2.179873 2.170241 0.000000 9 H 2.291876 2.902403 1.124018 0.000000 10 H 2.902390 2.261171 1.126166 1.800455 0.000000 11 H 4.169706 4.214609 2.206033 2.489078 2.592687 12 H 2.489102 2.592839 3.506932 4.169646 4.214655 13 C 3.403116 4.278123 2.833877 2.889277 3.887497 14 H 4.424199 5.078448 3.515246 3.660494 4.438394 15 C 2.889206 3.887538 3.190004 3.402621 4.277879 16 H 3.660031 4.438205 4.056495 4.423726 5.078266 17 H 4.935392 4.493401 3.471509 4.313544 3.810041 18 H 4.313544 3.810081 3.983801 4.935327 4.493396 19 C 3.326661 4.571776 2.945115 2.416298 3.967776 20 C 2.416262 3.967889 3.484415 3.325576 4.571167 21 O 4.174844 5.339973 3.472388 2.693448 4.298512 22 O 2.758482 4.389015 3.345904 2.757635 4.388516 23 O 2.692785 4.298332 4.336643 4.173380 5.339073 11 12 13 14 15 11 H 0.000000 12 H 4.882736 0.000000 13 C 2.560199 3.666204 0.000000 14 H 2.504270 4.407181 1.092584 0.000000 15 C 3.666022 2.560423 1.410110 2.234336 0.000000 16 H 4.407325 2.503974 2.234364 2.693829 1.092570 17 H 2.516062 4.310796 3.266658 2.896686 3.769779 18 H 4.310796 2.516026 3.769621 3.892272 3.267004 19 C 2.952588 4.455814 1.488191 2.248240 2.330094 20 C 4.455114 2.953435 2.330055 3.345958 1.488185 21 O 3.106123 5.596674 2.503286 2.931746 3.538925 22 O 4.102891 4.103878 2.360333 3.342142 2.360356 23 O 5.595876 3.107047 3.538893 4.533121 2.503284 16 17 18 19 20 16 H 0.000000 17 H 3.892837 0.000000 18 H 2.897183 2.509348 0.000000 19 C 3.345981 4.491699 5.089053 0.000000 20 C 2.248223 5.089025 4.492267 2.279641 0.000000 21 O 4.533120 5.117780 6.109876 1.220532 3.406723 22 O 3.342141 5.409875 5.410237 1.409630 1.409638 23 O 2.931754 6.109951 5.118562 3.406717 1.220536 21 22 23 21 O 0.000000 22 O 2.233960 0.000000 23 O 4.437557 2.233952 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 2.306833 -0.697651 -0.663751 2 6 0 1.371142 -1.355382 0.133842 3 6 0 1.370130 1.355658 0.134638 4 6 0 2.306363 0.699130 -0.663307 5 6 0 0.966171 -0.761449 1.438688 6 1 0 -0.044442 -1.146829 1.744560 7 1 0 1.693299 -1.130943 2.215228 8 6 0 0.965587 0.760630 1.439127 9 1 0 -0.045340 1.145047 1.745176 10 1 0 1.692435 1.130228 2.215876 11 1 0 1.211056 2.441497 0.031642 12 1 0 1.212765 -2.441239 0.030045 13 6 0 -0.292184 0.705154 -1.099729 14 1 0 0.065907 1.347136 -1.908042 15 6 0 -0.291994 -0.704955 -1.099904 16 1 0 0.066230 -1.346693 -1.908334 17 1 0 2.914550 1.255855 -1.390655 18 1 0 2.915408 -1.253493 -1.391453 19 6 0 -1.425265 1.139690 -0.238325 20 6 0 -1.424904 -1.139951 -0.238518 21 8 0 -1.886344 2.218552 0.098070 22 8 0 -2.077215 -0.000273 0.274027 23 8 0 -1.885583 -2.219005 0.097827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200732 0.8808585 0.6754143 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149004 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080675 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148934 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151515 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892503 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897105 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892507 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897100 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861886 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861889 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.205131 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.829386 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205244 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829376 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859924 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859927 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677297 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677294 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263252 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.264540 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263261 Mulliken atomic charges: 1 1 C -0.149004 2 C -0.080675 3 C -0.080739 4 C -0.148934 5 C -0.151515 6 H 0.107497 7 H 0.102895 8 C -0.151514 9 H 0.107493 10 H 0.102900 11 H 0.138114 12 H 0.138111 13 C -0.205131 14 H 0.170614 15 C -0.205244 16 H 0.170624 17 H 0.140076 18 H 0.140073 19 C 0.322703 20 C 0.322706 21 O -0.263252 22 O -0.264540 23 O -0.263261 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008931 2 C 0.057437 3 C 0.057375 4 C -0.008858 5 C 0.058878 8 C 0.058879 13 C -0.034517 15 C -0.034620 19 C 0.322703 20 C 0.322706 21 O -0.263252 22 O -0.264540 23 O -0.263261 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2721 Y= 0.0010 Z= -1.7787 Tot= 5.5640 N-N= 4.705596214828D+02 E-N=-8.432707769064D+02 KE=-4.715046479918D+01 1|1|UNPC-CHWS-274|FTS|RAM1|ZDO|C10H10O3|CIF110|14-Mar-2013|0||# opt=(c alcfc,qst2) freq am1 geom=connectivity||Title Card Required||0,1|C,-3. 7382409297,-0.0820187304,-0.0295385123|C,-3.6135112557,0.7869669505,1. 0537842995|C,-2.4537238346,-1.6566906446,1.235900914|C,-3.1407511969,- 1.3410646583,0.0642989423|C,-3.5927976002,0.2405622264,2.4395670705|H, -3.0823121652,0.9616598213,3.1344314641|H,-4.6614070306,0.169310951,2. 7877800648|C,-2.9416336434,-1.1313907889,2.5418137927|H,-2.1017854069, -1.1041503348,3.2883582143|H,-3.6940512094,-1.8688372584,2.9396704824| H,-1.8186811542,-2.5561943995,1.2866262497|H,-3.9073639011,1.845040686 7,0.9585279583|C,-0.8806625116,-0.2194158579,0.823804339|H,-0.54710611 92,-0.8354088277,-0.0146658175|C,-1.4837439716,1.0517243913,0.72944139 97|H,-1.6991992922,1.5929486686,-0.1948775118|H,-3.0775312203,-1.99397 26646,-0.818075507|H,-4.1509453909,0.2679264933,-0.9866627463|C,-0.158 6870889,-0.2626600411,2.1244168814|C,-1.1337336756,1.792283545,1.97192 26311|O,0.5268635316,-1.0915120174,2.701238747|O,-0.3448016735,0.96323 77006,2.794934516|O,-1.3712689399,2.908605749,2.4044855183||Version=EM 64W-G09RevC.01|State=1-A|HF=-0.0504198|RMSD=9.487e-009|RMSF=5.692e-006 |Dipole=-1.3551015,-0.7575005,-1.5433274|PG=C01 [X(C10H10O3)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 21:19:59 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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\cif110\Year 3 Labs\Computational Diels Alder\exo_adduct_TS_optim_freq.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7382409297,-0.0820187304,-0.0295385123 C,0,-3.6135112557,0.7869669505,1.0537842995 C,0,-2.4537238346,-1.6566906446,1.235900914 C,0,-3.1407511969,-1.3410646583,0.0642989423 C,0,-3.5927976002,0.2405622264,2.4395670705 H,0,-3.0823121652,0.9616598213,3.1344314641 H,0,-4.6614070306,0.169310951,2.7877800648 C,0,-2.9416336434,-1.1313907889,2.5418137927 H,0,-2.1017854069,-1.1041503348,3.2883582143 H,0,-3.6940512094,-1.8688372584,2.9396704824 H,0,-1.8186811542,-2.5561943995,1.2866262497 H,0,-3.9073639011,1.8450406867,0.9585279583 C,0,-0.8806625116,-0.2194158579,0.823804339 H,0,-0.5471061192,-0.8354088277,-0.0146658175 C,0,-1.4837439716,1.0517243913,0.7294413997 H,0,-1.6991992922,1.5929486686,-0.1948775118 H,0,-3.0775312203,-1.9939726646,-0.818075507 H,0,-4.1509453909,0.2679264933,-0.9866627463 C,0,-0.1586870889,-0.2626600411,2.1244168814 C,0,-1.1337336756,1.792283545,1.9719226311 O,0,0.5268635316,-1.0915120174,2.701238747 O,0,-0.3448016735,0.9632377006,2.794934516 O,0,-1.3712689399,2.908605749,2.4044855183 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4898 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.1705 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.1703 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.124 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.124 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(12,16) 2.504 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.4101 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.4882 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.4096 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1184 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.767 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 120.3939 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.6939 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4805 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 92.7337 calculate D2E/DX2 analytically ! ! A7 A(5,2,12) 115.8599 calculate D2E/DX2 analytically ! ! A8 A(5,2,15) 99.7934 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 97.5611 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.6934 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.4813 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 92.7328 calculate D2E/DX2 analytically ! ! A13 A(8,3,11) 115.855 calculate D2E/DX2 analytically ! ! A14 A(8,3,13) 99.8063 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 97.5612 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1154 calculate D2E/DX2 analytically ! ! A17 A(1,4,17) 120.3947 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 120.7684 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 110.2469 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.3155 calculate D2E/DX2 analytically ! ! A21 A(2,5,8) 113.5178 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 106.2835 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 110.0254 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 109.1564 calculate D2E/DX2 analytically ! ! A25 A(3,8,5) 113.519 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 110.2456 calculate D2E/DX2 analytically ! ! A27 A(3,8,10) 107.3138 calculate D2E/DX2 analytically ! ! A28 A(5,8,9) 110.0248 calculate D2E/DX2 analytically ! ! A29 A(5,8,10) 109.1561 calculate D2E/DX2 analytically ! ! A30 A(9,8,10) 106.2864 calculate D2E/DX2 analytically ! ! A31 A(2,12,16) 73.0262 calculate D2E/DX2 analytically ! ! A32 A(3,13,14) 89.6348 calculate D2E/DX2 analytically ! ! A33 A(3,13,15) 107.4396 calculate D2E/DX2 analytically ! ! A34 A(3,13,19) 99.5812 calculate D2E/DX2 analytically ! ! A35 A(14,13,15) 125.9759 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 120.411 calculate D2E/DX2 analytically ! ! A37 A(15,13,19) 106.9875 calculate D2E/DX2 analytically ! ! A38 A(2,15,13) 107.4393 calculate D2E/DX2 analytically ! ! A39 A(2,15,16) 89.6187 calculate D2E/DX2 analytically ! ! A40 A(2,15,20) 99.597 calculate D2E/DX2 analytically ! ! A41 A(13,15,16) 125.9799 calculate D2E/DX2 analytically ! ! A42 A(13,15,20) 106.9852 calculate D2E/DX2 analytically ! ! A43 A(16,15,20) 120.4109 calculate D2E/DX2 analytically ! ! A44 A(12,16,15) 80.4494 calculate D2E/DX2 analytically ! ! A45 A(13,19,21) 134.8502 calculate D2E/DX2 analytically ! ! A46 A(13,19,22) 109.0498 calculate D2E/DX2 analytically ! ! A47 A(21,19,22) 116.0998 calculate D2E/DX2 analytically ! ! A48 A(15,20,22) 109.0513 calculate D2E/DX2 analytically ! ! A49 A(15,20,23) 134.8502 calculate D2E/DX2 analytically ! ! A50 A(22,20,23) 116.0983 calculate D2E/DX2 analytically ! ! A51 A(19,22,20) 107.9174 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -34.3545 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 168.972 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 68.5461 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,5) 155.3339 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,12) -1.3397 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,15) -101.7655 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0053 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,17) -170.3486 calculate D2E/DX2 analytically ! ! D9 D(18,1,4,3) 170.3438 calculate D2E/DX2 analytically ! ! D10 D(18,1,4,17) 0.0006 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 156.835 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -87.8217 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 32.8778 calculate D2E/DX2 analytically ! ! D14 D(12,2,5,6) -45.4505 calculate D2E/DX2 analytically ! ! D15 D(12,2,5,7) 69.8928 calculate D2E/DX2 analytically ! ! D16 D(12,2,5,8) -169.4077 calculate D2E/DX2 analytically ! ! D17 D(15,2,5,6) 57.9676 calculate D2E/DX2 analytically ! ! D18 D(15,2,5,7) 173.3109 calculate D2E/DX2 analytically ! ! D19 D(15,2,5,8) -65.9896 calculate D2E/DX2 analytically ! ! D20 D(1,2,12,16) -76.412 calculate D2E/DX2 analytically ! ! D21 D(5,2,12,16) 126.0611 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,13) -59.348 calculate D2E/DX2 analytically ! ! D23 D(1,2,15,16) 68.5117 calculate D2E/DX2 analytically ! ! D24 D(1,2,15,20) -170.6731 calculate D2E/DX2 analytically ! ! D25 D(5,2,15,13) 61.4162 calculate D2E/DX2 analytically ! ! D26 D(5,2,15,16) -170.724 calculate D2E/DX2 analytically ! ! D27 D(5,2,15,20) -49.9089 calculate D2E/DX2 analytically ! ! D28 D(12,2,15,13) 179.4127 calculate D2E/DX2 analytically ! ! D29 D(12,2,15,16) -52.7276 calculate D2E/DX2 analytically ! ! D30 D(12,2,15,20) 68.0875 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,1) 34.3617 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,17) -155.3327 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -168.9788 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,17) 1.3268 calculate D2E/DX2 analytically ! ! D35 D(13,3,4,1) -68.5533 calculate D2E/DX2 analytically ! ! D36 D(13,3,4,17) 101.7523 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,5) -32.8788 calculate D2E/DX2 analytically ! ! D38 D(4,3,8,9) -156.8351 calculate D2E/DX2 analytically ! ! D39 D(4,3,8,10) 87.82 calculate D2E/DX2 analytically ! ! D40 D(11,3,8,5) 169.4188 calculate D2E/DX2 analytically ! ! D41 D(11,3,8,9) 45.4626 calculate D2E/DX2 analytically ! ! D42 D(11,3,8,10) -69.8824 calculate D2E/DX2 analytically ! ! D43 D(13,3,8,5) 65.9951 calculate D2E/DX2 analytically ! ! D44 D(13,3,8,9) -57.9611 calculate D2E/DX2 analytically ! ! D45 D(13,3,8,10) -173.3061 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,14) -68.4758 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,15) 59.3859 calculate D2E/DX2 analytically ! ! D48 D(4,3,13,19) 170.7073 calculate D2E/DX2 analytically ! ! D49 D(8,3,13,14) 170.7586 calculate D2E/DX2 analytically ! ! D50 D(8,3,13,15) -61.3796 calculate D2E/DX2 analytically ! ! D51 D(8,3,13,19) 49.9418 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,14) 52.7642 calculate D2E/DX2 analytically ! ! D53 D(11,3,13,15) -179.374 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,19) -68.0526 calculate D2E/DX2 analytically ! ! D55 D(2,5,8,3) -0.0013 calculate D2E/DX2 analytically ! ! D56 D(2,5,8,9) 124.075 calculate D2E/DX2 analytically ! ! D57 D(2,5,8,10) -119.6561 calculate D2E/DX2 analytically ! ! D58 D(6,5,8,3) -124.0789 calculate D2E/DX2 analytically ! ! D59 D(6,5,8,9) -0.0026 calculate D2E/DX2 analytically ! ! D60 D(6,5,8,10) 116.2663 calculate D2E/DX2 analytically ! ! D61 D(7,5,8,3) 119.6551 calculate D2E/DX2 analytically ! ! D62 D(7,5,8,9) -116.2686 calculate D2E/DX2 analytically ! ! D63 D(7,5,8,10) 0.0003 calculate D2E/DX2 analytically ! ! D64 D(2,12,16,15) -46.4669 calculate D2E/DX2 analytically ! ! D65 D(3,13,15,2) -0.0209 calculate D2E/DX2 analytically ! ! D66 D(3,13,15,16) -102.6973 calculate D2E/DX2 analytically ! ! D67 D(3,13,15,20) 106.16 calculate D2E/DX2 analytically ! ! D68 D(14,13,15,2) 102.6751 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,16) -0.0013 calculate D2E/DX2 analytically ! ! D70 D(14,13,15,20) -151.144 calculate D2E/DX2 analytically ! ! D71 D(19,13,15,2) -106.1851 calculate D2E/DX2 analytically ! ! D72 D(19,13,15,16) 151.1385 calculate D2E/DX2 analytically ! ! D73 D(19,13,15,20) -0.0042 calculate D2E/DX2 analytically ! ! D74 D(3,13,19,21) 69.069 calculate D2E/DX2 analytically ! ! D75 D(3,13,19,22) -111.1036 calculate D2E/DX2 analytically ! ! D76 D(14,13,19,21) -26.1856 calculate D2E/DX2 analytically ! ! D77 D(14,13,19,22) 153.6418 calculate D2E/DX2 analytically ! ! D78 D(15,13,19,21) -179.2541 calculate D2E/DX2 analytically ! ! D79 D(15,13,19,22) 0.5733 calculate D2E/DX2 analytically ! ! D80 D(13,15,16,12) 132.0576 calculate D2E/DX2 analytically ! ! D81 D(20,15,16,12) -80.3008 calculate D2E/DX2 analytically ! ! D82 D(2,15,20,22) 111.1159 calculate D2E/DX2 analytically ! ! D83 D(2,15,20,23) -69.0507 calculate D2E/DX2 analytically ! ! D84 D(13,15,20,22) -0.5663 calculate D2E/DX2 analytically ! ! D85 D(13,15,20,23) 179.2671 calculate D2E/DX2 analytically ! ! D86 D(16,15,20,22) -153.6389 calculate D2E/DX2 analytically ! ! D87 D(16,15,20,23) 26.1946 calculate D2E/DX2 analytically ! ! D88 D(13,19,22,20) -0.9276 calculate D2E/DX2 analytically ! ! D89 D(21,19,22,20) 178.9362 calculate D2E/DX2 analytically ! ! D90 D(15,20,22,19) 0.925 calculate D2E/DX2 analytically ! ! D91 D(23,20,22,19) -178.9436 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 -3.738241 -0.082019 -0.029539 2 6 0 -3.613511 0.786967 1.053784 3 6 0 -2.453724 -1.656691 1.235901 4 6 0 -3.140751 -1.341065 0.064299 5 6 0 -3.592798 0.240562 2.439567 6 1 0 -3.082312 0.961660 3.134431 7 1 0 -4.661407 0.169311 2.787780 8 6 0 -2.941634 -1.131391 2.541814 9 1 0 -2.101785 -1.104150 3.288358 10 1 0 -3.694051 -1.868837 2.939670 11 1 0 -1.818681 -2.556194 1.286626 12 1 0 -3.907364 1.845041 0.958528 13 6 0 -0.880663 -0.219416 0.823804 14 1 0 -0.547106 -0.835409 -0.014666 15 6 0 -1.483744 1.051724 0.729441 16 1 0 -1.699199 1.592949 -0.194878 17 1 0 -3.077531 -1.993973 -0.818076 18 1 0 -4.150945 0.267926 -0.986663 19 6 0 -0.158687 -0.262660 2.124417 20 6 0 -1.133734 1.792284 1.971923 21 8 0 0.526864 -1.091512 2.701239 22 8 0 -0.344802 0.963238 2.794935 23 8 0 -1.371269 2.908606 2.404486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394375 0.000000 3 C 2.393932 2.711040 0.000000 4 C 1.396781 2.393972 1.394374 0.000000 5 C 2.494332 1.489759 2.519101 2.889254 0.000000 6 H 3.395617 2.154480 3.294738 3.838186 1.124017 7 H 2.975346 2.118095 3.258293 3.465686 1.126168 8 C 2.889224 2.519077 1.489767 2.494332 1.522079 9 H 3.838122 3.294687 2.154470 3.395605 2.179866 10 H 3.465671 3.258274 2.118077 2.975306 2.170235 11 H 3.396843 3.801626 1.102252 2.172209 3.506937 12 H 2.172196 1.102245 3.801595 3.396853 2.206078 13 C 2.985436 2.921328 2.170277 2.634947 3.190289 14 H 3.278896 3.629949 2.423554 2.643656 4.056749 15 C 2.635181 2.170531 2.921108 2.985553 2.833835 16 H 2.643964 2.423500 3.629957 3.279280 3.514963 17 H 2.171151 3.394814 2.172951 1.099486 3.983827 18 H 1.099488 2.172939 3.394776 2.171144 3.471502 19 C 4.181550 3.766136 2.828423 3.781501 3.485063 20 C 3.781840 2.828946 3.765571 4.181509 2.945085 21 O 5.164043 4.835855 3.369057 4.524061 4.337569 22 O 4.537140 3.707713 3.707042 4.536906 3.346345 23 O 4.524474 3.369480 4.835207 5.164033 3.472013 6 7 8 9 10 6 H 0.000000 7 H 1.800423 0.000000 8 C 2.179873 2.170241 0.000000 9 H 2.291876 2.902403 1.124018 0.000000 10 H 2.902390 2.261171 1.126166 1.800455 0.000000 11 H 4.169706 4.214609 2.206033 2.489078 2.592687 12 H 2.489102 2.592839 3.506932 4.169646 4.214655 13 C 3.403116 4.278123 2.833877 2.889277 3.887497 14 H 4.424199 5.078448 3.515246 3.660494 4.438394 15 C 2.889206 3.887538 3.190004 3.402621 4.277879 16 H 3.660031 4.438205 4.056495 4.423726 5.078266 17 H 4.935392 4.493401 3.471509 4.313544 3.810041 18 H 4.313544 3.810081 3.983801 4.935327 4.493396 19 C 3.326661 4.571776 2.945115 2.416298 3.967776 20 C 2.416262 3.967889 3.484415 3.325576 4.571167 21 O 4.174844 5.339973 3.472388 2.693448 4.298512 22 O 2.758482 4.389015 3.345904 2.757635 4.388516 23 O 2.692785 4.298332 4.336643 4.173380 5.339073 11 12 13 14 15 11 H 0.000000 12 H 4.882736 0.000000 13 C 2.560199 3.666204 0.000000 14 H 2.504270 4.407181 1.092584 0.000000 15 C 3.666022 2.560423 1.410110 2.234336 0.000000 16 H 4.407325 2.503974 2.234364 2.693829 1.092570 17 H 2.516062 4.310796 3.266658 2.896686 3.769779 18 H 4.310796 2.516026 3.769621 3.892272 3.267004 19 C 2.952588 4.455814 1.488191 2.248240 2.330094 20 C 4.455114 2.953435 2.330055 3.345958 1.488185 21 O 3.106123 5.596674 2.503286 2.931746 3.538925 22 O 4.102891 4.103878 2.360333 3.342142 2.360356 23 O 5.595876 3.107047 3.538893 4.533121 2.503284 16 17 18 19 20 16 H 0.000000 17 H 3.892837 0.000000 18 H 2.897183 2.509348 0.000000 19 C 3.345981 4.491699 5.089053 0.000000 20 C 2.248223 5.089025 4.492267 2.279641 0.000000 21 O 4.533120 5.117780 6.109876 1.220532 3.406723 22 O 3.342141 5.409875 5.410237 1.409630 1.409638 23 O 2.931754 6.109951 5.118562 3.406717 1.220536 21 22 23 21 O 0.000000 22 O 2.233960 0.000000 23 O 4.437557 2.233952 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 2.306833 -0.697651 -0.663751 2 6 0 1.371142 -1.355382 0.133842 3 6 0 1.370130 1.355658 0.134638 4 6 0 2.306363 0.699130 -0.663307 5 6 0 0.966171 -0.761449 1.438688 6 1 0 -0.044442 -1.146829 1.744560 7 1 0 1.693299 -1.130943 2.215228 8 6 0 0.965587 0.760630 1.439127 9 1 0 -0.045340 1.145047 1.745176 10 1 0 1.692435 1.130228 2.215876 11 1 0 1.211056 2.441497 0.031642 12 1 0 1.212765 -2.441239 0.030045 13 6 0 -0.292184 0.705154 -1.099729 14 1 0 0.065907 1.347136 -1.908042 15 6 0 -0.291994 -0.704955 -1.099904 16 1 0 0.066230 -1.346693 -1.908334 17 1 0 2.914550 1.255855 -1.390655 18 1 0 2.915408 -1.253493 -1.391453 19 6 0 -1.425265 1.139690 -0.238325 20 6 0 -1.424904 -1.139951 -0.238518 21 8 0 -1.886344 2.218552 0.098070 22 8 0 -2.077215 -0.000273 0.274027 23 8 0 -1.885583 -2.219005 0.097827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200732 0.8808585 0.6754143 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5596214828 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Diels Alder\exo_adduct_TS_optim_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504198416484E-01 A.U. after 2 cycles Convg = 0.1813D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.77D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149004 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080675 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148934 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151515 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892503 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897105 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892507 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897100 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861886 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861889 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.205131 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.829386 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205244 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829376 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859924 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859927 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677297 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677294 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263252 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.264540 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263261 Mulliken atomic charges: 1 1 C -0.149004 2 C -0.080675 3 C -0.080739 4 C -0.148934 5 C -0.151515 6 H 0.107497 7 H 0.102895 8 C -0.151514 9 H 0.107493 10 H 0.102900 11 H 0.138114 12 H 0.138111 13 C -0.205131 14 H 0.170614 15 C -0.205244 16 H 0.170624 17 H 0.140076 18 H 0.140073 19 C 0.322703 20 C 0.322706 21 O -0.263252 22 O -0.264540 23 O -0.263261 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008931 2 C 0.057437 3 C 0.057375 4 C -0.008857 5 C 0.058878 8 C 0.058879 13 C -0.034517 15 C -0.034620 19 C 0.322703 20 C 0.322706 21 O -0.263252 22 O -0.264540 23 O -0.263261 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157226 2 C -0.119248 3 C -0.119581 4 C -0.156971 5 C -0.063193 6 H 0.057118 7 H 0.058140 8 C -0.063164 9 H 0.057107 10 H 0.058136 11 H 0.098377 12 H 0.098350 13 C -0.135890 14 H 0.094435 15 C -0.136252 16 H 0.094460 17 H 0.140652 18 H 0.140645 19 C 1.154962 20 C 1.155038 21 O -0.718157 22 O -0.819598 23 O -0.718160 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016581 2 C -0.020897 3 C -0.021204 4 C -0.016319 5 C 0.052066 6 H 0.000000 7 H 0.000000 8 C 0.052079 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.041455 14 H 0.000000 15 C -0.041793 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 1.154962 20 C 1.155038 21 O -0.718157 22 O -0.819598 23 O -0.718160 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2721 Y= 0.0010 Z= -1.7787 Tot= 5.5640 N-N= 4.705596214828D+02 E-N=-8.432707769227D+02 KE=-4.715046479754D+01 Exact polarizability: 112.808 -0.002 122.738 -7.071 0.003 70.265 Approx polarizability: 87.612 -0.003 117.867 -8.109 0.005 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.2048 -1.3419 -0.9671 -0.0047 0.3850 1.0398 Low frequencies --- 2.2924 60.8664 123.8706 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.2048 60.8664 123.8706 Red. masses -- 7.0435 4.4895 7.1640 Frc consts -- 2.7376 0.0098 0.0648 IR Inten -- 96.8769 0.5530 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 2 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 3 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 4 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 5 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 6 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 7 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 8 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 9 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 10 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 11 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 12 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 13 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 14 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 15 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 16 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 17 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 18 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 19 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 21 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 22 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2070 167.4944 218.9087 Red. masses -- 8.3662 14.3971 4.4326 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1514 0.3659 0.2168 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 5 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 6 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 7 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.18 0.11 8 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 9 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 10 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 11 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 12 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 13 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 14 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 15 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 16 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 17 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 18 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 21 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 22 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 23 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 7 8 9 A A A Frequencies -- 234.7552 257.8115 359.4395 Red. masses -- 3.8325 1.9111 3.0031 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3480 0.1319 2.8095 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 3 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 4 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 5 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 6 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 7 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 8 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 9 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.28 0.20 0.00 0.24 10 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 11 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 12 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 13 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 14 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 15 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 16 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 17 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 18 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 19 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 20 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 21 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 22 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 23 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6274 446.5861 500.8228 Red. masses -- 11.0330 7.0434 2.1240 Frc consts -- 0.9919 0.8276 0.3139 IR Inten -- 19.5838 0.0297 0.0485 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 2 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 3 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 4 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 0.02 0.13 5 6 0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 0.02 6 1 0.06 -0.01 0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 7 1 0.10 0.01 -0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 8 6 0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 9 1 0.06 0.01 0.05 -0.05 0.03 0.05 0.08 0.04 0.11 10 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 11 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 12 1 -0.12 0.03 -0.10 0.02 0.01 0.05 0.10 -0.03 0.08 13 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 14 1 -0.20 0.02 0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 15 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 16 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 17 1 0.15 0.00 0.13 0.14 0.04 0.18 0.42 0.06 0.40 18 1 0.15 0.00 0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 19 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 20 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 21 8 0.31 0.28 -0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 22 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 23 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 554.9218 581.9269 601.5073 Red. masses -- 6.2301 5.5740 5.5633 Frc consts -- 1.1303 1.1121 1.1859 IR Inten -- 17.4633 0.4704 1.3401 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 2 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.03 0.31 0.04 3 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 4 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 5 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 6 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 7 1 0.05 0.05 -0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 8 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 9 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 10 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 11 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 12 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 13 6 0.19 -0.14 -0.01 0.05 -0.01 0.02 -0.04 0.01 -0.04 14 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 15 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 16 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 17 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 18 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 19 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 20 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 21 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 22 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 23 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 674.2362 698.0982 734.5347 Red. masses -- 6.7828 12.1762 6.0648 Frc consts -- 1.8167 3.4962 1.9279 IR Inten -- 9.2659 0.8748 4.8160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 -0.13 0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 3 6 0.02 0.13 0.02 0.01 -0.02 0.00 0.04 0.00 0.02 4 6 -0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 5 6 0.06 -0.01 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 6 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 7 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 8 6 0.06 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 9 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 10 1 -0.05 0.02 0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 11 1 0.23 0.17 0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 12 1 0.23 -0.17 0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 13 6 0.05 0.03 0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 14 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 15 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 16 1 0.29 0.08 0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 17 1 0.07 -0.06 0.07 0.02 0.01 0.01 0.03 0.00 0.03 18 1 0.07 0.06 0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 19 6 -0.27 0.03 -0.33 0.05 0.39 0.04 0.09 0.06 0.30 20 6 -0.27 -0.03 -0.32 0.05 -0.39 0.04 -0.09 0.06 -0.30 21 8 0.05 0.05 0.08 -0.13 0.37 0.07 -0.09 0.11 -0.02 22 8 0.13 0.00 0.16 0.31 0.00 -0.27 0.00 0.03 0.00 23 8 0.05 -0.05 0.08 -0.13 -0.38 0.07 0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5485 802.3136 819.7598 Red. masses -- 5.8254 1.1455 1.2140 Frc consts -- 2.0431 0.4344 0.4807 IR Inten -- 7.5774 72.0749 0.3769 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 2 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 3 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 4 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 5 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 6 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 7 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 8 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 9 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 10 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 11 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 12 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 13 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 14 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 15 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 16 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 17 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.04 18 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 19 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 20 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 21 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5639 891.9027 971.0654 Red. masses -- 1.5089 1.1532 1.4851 Frc consts -- 0.6846 0.5405 0.8251 IR Inten -- 1.2840 13.6510 1.0152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 -0.03 -0.09 2 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 -0.01 0.05 -0.01 3 6 0.03 -0.08 0.01 0.01 0.02 0.01 0.01 0.05 0.01 4 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 -0.03 0.09 5 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 0.02 -0.02 0.07 6 1 0.03 0.03 0.11 0.04 -0.08 0.07 -0.02 -0.02 -0.05 7 1 0.14 0.03 -0.19 0.06 0.09 -0.02 -0.11 0.00 0.18 8 6 0.03 0.02 0.06 -0.02 0.01 0.00 -0.02 -0.02 -0.07 9 1 -0.03 0.03 -0.11 0.04 0.08 0.07 0.02 -0.02 0.05 10 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 0.11 0.00 -0.18 11 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 -0.18 0.01 -0.15 12 1 0.51 -0.18 0.28 0.24 -0.06 0.09 0.18 0.01 0.15 13 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 -0.01 -0.02 14 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 0.41 0.16 0.32 15 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 -0.01 0.02 16 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 -0.41 0.16 -0.32 17 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 -0.25 -0.03 -0.13 18 1 0.05 0.01 0.15 -0.29 0.06 -0.28 0.25 -0.03 0.13 19 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 20 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 21 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 23 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7520 984.8441 996.8505 Red. masses -- 1.3221 1.4606 2.0543 Frc consts -- 0.7432 0.8347 1.2028 IR Inten -- 0.0538 2.7359 0.1079 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 2 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 3 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 4 6 0.02 -0.01 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 5 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 6 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 7 1 -0.03 -0.15 -0.06 0.03 0.00 -0.04 0.08 -0.14 -0.13 8 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 9 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 10 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 11 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 12 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 13 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 14 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 15 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 16 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.28 -0.11 0.22 17 1 -0.20 0.00 -0.14 0.41 0.04 0.39 0.02 -0.11 0.11 18 1 -0.20 0.00 -0.13 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 19 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 20 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 21 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1372 1063.8486 1068.9956 Red. masses -- 1.6384 2.0732 2.1180 Frc consts -- 1.0829 1.3825 1.4260 IR Inten -- 0.0563 1.9137 19.0306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 0.02 2 6 -0.06 0.03 -0.03 0.01 0.06 0.07 -0.01 0.02 0.00 3 6 0.06 0.03 0.03 0.01 -0.06 0.07 0.01 0.02 0.00 4 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 -0.02 5 6 0.13 0.00 -0.02 0.03 0.14 -0.12 0.03 0.00 -0.02 6 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 0.01 -0.07 -0.14 7 1 -0.21 -0.05 0.24 0.04 0.18 -0.08 -0.03 -0.03 0.02 8 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 -0.03 0.00 0.02 9 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 -0.01 -0.07 0.14 10 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 0.03 -0.03 -0.02 11 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 -0.06 0.00 -0.06 12 1 0.17 -0.03 0.17 -0.30 0.08 0.41 0.06 0.00 0.06 13 6 0.00 0.00 0.04 -0.01 -0.01 0.04 0.08 0.03 -0.08 14 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 0.46 -0.38 -0.23 15 6 0.00 0.00 -0.04 -0.01 0.01 0.03 -0.08 0.03 0.08 16 1 0.22 0.03 0.04 -0.12 0.17 -0.15 -0.46 -0.38 0.23 17 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 0.08 -0.08 -0.02 18 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 -0.08 -0.08 0.02 19 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.03 0.03 0.05 20 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.03 0.03 -0.05 21 8 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.07 0.00 22 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 -0.18 0.00 23 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 31 32 33 A A A Frequencies -- 1095.9823 1099.5922 1101.8409 Red. masses -- 1.1732 5.1429 1.6994 Frc consts -- 0.8303 3.6637 1.2156 IR Inten -- 3.2119 2.8593 9.3840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 2 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 3 6 0.01 0.01 0.02 0.01 0.02 0.02 0.06 -0.08 0.08 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 5 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 6 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 7 1 -0.01 0.11 0.04 0.00 0.10 0.04 -0.12 0.17 0.27 8 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 9 1 0.02 0.03 -0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 10 1 -0.01 -0.11 0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 11 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 12 1 -0.13 0.01 0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 13 6 0.05 0.03 -0.03 0.23 0.01 -0.20 0.04 0.02 0.01 14 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 15 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 -0.03 0.02 -0.01 16 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 17 1 0.01 0.00 0.01 0.02 0.03 0.02 -0.15 0.36 0.20 18 1 0.01 0.00 0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 19 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 21 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 0.01 0.00 22 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 23 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6194 1167.5035 1182.3610 Red. masses -- 1.1603 1.1565 1.2250 Frc consts -- 0.9209 0.9287 1.0090 IR Inten -- 1.3470 3.2322 0.6740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 2 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 3 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 4 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 5 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 6 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 7 1 -0.09 0.39 0.29 -0.02 0.51 0.17 0.05 -0.10 -0.12 8 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 9 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 10 1 -0.09 -0.38 0.29 0.01 0.51 -0.17 0.05 0.10 -0.12 11 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 12 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.06 -0.38 13 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 14 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 17 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 18 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.6995 1203.0846 1208.2637 Red. masses -- 1.4782 1.5011 2.0262 Frc consts -- 1.2514 1.2801 1.7428 IR Inten -- 92.1407 0.8580 162.6061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 -0.01 -0.01 2 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 0.02 0.01 -0.01 3 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 -0.02 0.01 0.01 4 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 -0.01 0.01 5 6 0.01 0.01 0.01 0.00 -0.04 0.03 0.01 0.01 0.01 6 1 -0.03 0.18 0.06 0.01 -0.06 0.04 -0.04 0.19 0.07 7 1 -0.01 0.04 0.04 -0.07 0.10 0.15 0.01 -0.02 -0.01 8 6 -0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 0.01 -0.01 9 1 0.03 0.18 -0.06 0.01 0.06 0.04 0.04 0.19 -0.07 10 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 -0.01 -0.02 0.01 11 1 -0.31 0.01 0.47 -0.11 0.10 0.22 -0.25 0.01 0.42 12 1 0.31 0.01 -0.47 -0.11 -0.10 0.21 0.25 0.01 -0.42 13 6 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 -0.03 0.02 14 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 -0.21 0.21 0.11 15 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 -0.03 -0.02 16 1 -0.11 -0.12 0.08 0.07 0.01 0.03 0.21 0.21 -0.11 17 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 0.10 -0.25 -0.09 18 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 -0.10 -0.26 0.09 19 6 -0.05 -0.07 0.05 0.00 0.00 0.00 0.08 0.10 -0.07 20 6 0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 0.10 0.07 21 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 22 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 -0.18 0.00 23 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1242.7609 1303.9989 1335.8911 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0539 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 2 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 3 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 4 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 5 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 6 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 7 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 8 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 9 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 10 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 11 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 12 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 13 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 14 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 15 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 16 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 17 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 18 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 19 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5380 1401.5351 1409.4322 Red. masses -- 8.1494 1.1166 3.5014 Frc consts -- 9.2975 1.2923 4.0981 IR Inten -- 220.3998 5.3831 1.5335 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 2 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 4 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 5 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 6 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 7 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.08 -0.19 -0.19 8 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 9 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 10 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 11 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 12 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 13 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 15 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 17 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 18 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 19 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1916 1442.3999 1470.7298 Red. masses -- 1.1213 2.2878 6.0536 Frc consts -- 1.3231 2.8044 7.7149 IR Inten -- 3.2332 2.8758 95.6568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 2 6 0.00 0.01 0.00 0.02 -0.07 -0.08 -0.02 -0.06 0.18 3 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 -0.02 0.06 0.18 4 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 5 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 6 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 7 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 8 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 9 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 10 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 11 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 12 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 14 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 16 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 17 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 18 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 22 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1068 1665.6743 1691.7704 Red. masses -- 4.5781 9.5869 8.3910 Frc consts -- 6.4312 15.6714 14.1496 IR Inten -- 1.9106 14.3345 17.1352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 2 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 3 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 4 6 -0.09 -0.24 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 5 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 6 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 7 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 8 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 9 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 10 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 11 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 12 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 13 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 14 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 15 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 16 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 17 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 18 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 19 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6535 2176.0300 2980.7295 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1409 35.9080 5.6898 IR Inten -- 632.3608 202.3421 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 6 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 7 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.38 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 9 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.40 0.16 0.14 10 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 -0.18 -0.38 11 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 14 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 15 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 16 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 20 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 21 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 22 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 23 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4044 3071.9455 3073.1817 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0972 11.7108 4.7061 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 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 6 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.49 0.18 -0.13 7 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 -0.31 0.14 -0.31 8 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 9 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 -0.49 0.17 0.13 10 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.30 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2105 3166.3785 3186.6606 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6774 4.6925 32.5337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.01 0.00 3 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.11 0.70 -0.07 -0.10 0.67 -0.07 0.02 -0.11 0.01 12 1 0.10 0.67 0.07 -0.10 -0.69 -0.07 -0.02 -0.11 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 17 1 -0.06 -0.06 0.07 -0.08 -0.07 0.09 -0.39 -0.35 0.46 18 1 0.06 -0.05 -0.07 -0.08 0.08 0.10 0.39 -0.35 -0.46 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8600 3224.5116 3230.6090 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2424 46.3220 82.8250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 0.04 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.14 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 12 1 -0.02 -0.14 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 14 1 -0.01 -0.02 0.02 -0.24 -0.42 0.52 -0.23 -0.41 0.52 15 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 16 1 -0.01 0.02 0.02 0.24 -0.41 -0.51 -0.24 0.42 0.52 17 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 18 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.207322048.843502672.05048 X 1.00000 -0.00001 -0.00255 Y 0.00001 1.00000 -0.00001 Z 0.00255 0.00001 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) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22007 0.88086 0.67541 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.4 (Joules/Mol) 116.27757 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.57 178.22 200.29 240.99 314.96 (Kelvin) 337.76 370.93 517.15 562.02 642.54 720.57 798.41 837.26 865.43 970.07 1004.41 1056.83 1110.08 1154.35 1179.45 1262.62 1283.25 1397.14 1405.33 1416.97 1434.24 1523.86 1530.64 1538.04 1576.87 1582.07 1585.30 1669.87 1679.78 1701.15 1724.66 1730.97 1738.42 1788.05 1876.16 1922.05 2002.11 2016.49 2027.86 2036.14 2075.29 2116.05 2221.62 2396.53 2434.08 3019.49 3130.82 4288.60 4321.22 4419.84 4421.62 4554.03 4555.71 4584.89 4599.56 4639.35 4648.12 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165172D-68 -68.782063 -158.376553 Total V=0 0.281767D+17 16.449889 37.877270 Vib (Bot) 0.173613D-82 -82.760417 -190.562902 Vib (Bot) 1 0.339238D+01 0.530504 1.221531 Vib (Bot) 2 0.164826D+01 0.217027 0.499723 Vib (Bot) 3 0.146098D+01 0.164645 0.379110 Vib (Bot) 4 0.120416D+01 0.080683 0.185780 Vib (Bot) 5 0.904003D+00 -0.043830 -0.100923 Vib (Bot) 6 0.837234D+00 -0.077153 -0.177652 Vib (Bot) 7 0.754195D+00 -0.122516 -0.282105 Vib (Bot) 8 0.510125D+00 -0.292324 -0.673100 Vib (Bot) 9 0.459391D+00 -0.337818 -0.777855 Vib (Bot) 10 0.385058D+00 -0.414474 -0.954361 Vib (Bot) 11 0.327926D+00 -0.484224 -1.114966 Vib (Bot) 12 0.281463D+00 -0.550578 -1.267753 Vib (Bot) 13 0.261352D+00 -0.582773 -1.341886 Vib (Bot) 14 0.247858D+00 -0.605798 -1.394900 Vib (V=0) 0.296167D+03 2.471536 5.690922 Vib (V=0) 1 0.392903D+01 0.594285 1.368392 Vib (V=0) 2 0.222243D+01 0.346829 0.798602 Vib (V=0) 3 0.204417D+01 0.310518 0.714994 Vib (V=0) 4 0.180384D+01 0.256198 0.589917 Vib (V=0) 5 0.153306D+01 0.185560 0.427268 Vib (V=0) 6 0.147517D+01 0.168843 0.388775 Vib (V=0) 7 0.140488D+01 0.147640 0.339953 Vib (V=0) 8 0.121430D+01 0.084327 0.194169 Vib (V=0) 9 0.117900D+01 0.071513 0.164666 Vib (V=0) 10 0.113109D+01 0.053496 0.123178 Vib (V=0) 11 0.109794D+01 0.040580 0.093438 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062210 Vib (V=0) 14 0.105806D+01 0.024511 0.056439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101868D+07 6.008038 13.834018 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005947 -0.000011235 0.000001268 2 6 0.000005130 -0.000018309 -0.000006631 3 6 -0.000009840 -0.000011148 0.000002249 4 6 -0.000007828 0.000027860 -0.000007047 5 6 -0.000001643 0.000002650 0.000003250 6 1 0.000002156 0.000001823 -0.000000971 7 1 -0.000000547 -0.000000680 -0.000001958 8 6 0.000002366 0.000001766 0.000002525 9 1 0.000000430 -0.000000198 0.000000374 10 1 0.000000238 -0.000000148 0.000001516 11 1 0.000006676 0.000004766 -0.000001776 12 1 0.000006559 0.000002037 0.000002866 13 6 0.000002179 -0.000005064 -0.000006019 14 1 -0.000001308 -0.000004661 0.000004667 15 6 0.000000055 0.000001373 0.000004187 16 1 -0.000004772 0.000002391 -0.000002002 17 1 -0.000002032 -0.000000513 0.000000377 18 1 0.000000225 -0.000000750 -0.000000072 19 6 0.000002207 0.000009404 -0.000003339 20 6 -0.000006465 0.000003511 0.000003070 21 8 -0.000001434 -0.000004619 0.000003185 22 8 0.000000516 0.000000661 0.000001421 23 8 0.000001186 -0.000000917 -0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027860 RMS 0.000005693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018815 RMS 0.000002349 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06313 0.00182 0.00383 0.00714 0.00808 Eigenvalues --- 0.00976 0.01140 0.01177 0.01622 0.01674 Eigenvalues --- 0.01802 0.02133 0.02447 0.02519 0.03109 Eigenvalues --- 0.03339 0.03407 0.03445 0.03687 0.03764 Eigenvalues --- 0.03796 0.04073 0.04594 0.04836 0.05011 Eigenvalues --- 0.05973 0.07127 0.07633 0.07969 0.08126 Eigenvalues --- 0.08890 0.10949 0.11057 0.11280 0.11509 Eigenvalues --- 0.13162 0.14153 0.16681 0.16943 0.25030 Eigenvalues --- 0.30496 0.30944 0.31454 0.31585 0.32360 Eigenvalues --- 0.33328 0.33840 0.35065 0.35328 0.36086 Eigenvalues --- 0.36365 0.37735 0.38737 0.39313 0.39968 Eigenvalues --- 0.40525 0.43256 0.50039 0.52878 0.60362 Eigenvalues --- 0.67332 1.17544 1.18474 Eigenvectors required to have negative eigenvalues: R10 R6 R17 R19 D72 1 0.58489 0.48356 0.15591 -0.14257 0.14182 D70 R7 R2 R1 D86 1 -0.13476 -0.12810 0.12418 -0.12372 -0.12250 Angle between quadratic step and forces= 68.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021914 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.63953 -0.00002 0.00000 -0.00004 -0.00004 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81524 0.00000 0.00000 0.00001 0.00001 2.81524 R5 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R6 4.10171 0.00000 0.00000 -0.00025 -0.00026 4.10145 R7 2.63498 0.00001 0.00000 0.00001 0.00001 2.63499 R8 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R9 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R10 4.10123 0.00000 0.00000 0.00022 0.00022 4.10145 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R17 4.73182 0.00000 0.00000 -0.00009 -0.00009 4.73174 R18 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R19 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R20 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R21 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R22 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R23 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R24 2.66382 0.00000 0.00000 0.00001 0.00001 2.66382 R25 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06156 0.00000 0.00000 -0.00004 -0.00004 2.06152 A2 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A3 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A4 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A5 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A6 1.61851 0.00000 0.00000 0.00001 0.00001 1.61852 A7 2.02214 0.00000 0.00000 -0.00005 -0.00005 2.02209 A8 1.74172 0.00000 0.00000 0.00011 0.00011 1.74184 A9 1.70276 0.00000 0.00000 -0.00013 -0.00013 1.70263 A10 2.08904 0.00000 0.00000 0.00002 0.00002 2.08907 A11 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A12 1.61849 0.00000 0.00000 0.00003 0.00003 1.61852 A13 2.02205 0.00000 0.00000 0.00004 0.00004 2.02209 A14 1.74195 0.00000 0.00000 -0.00011 -0.00011 1.74184 A15 1.70276 0.00000 0.00000 -0.00013 -0.00013 1.70263 A16 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A17 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A19 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92416 A20 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A21 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A22 1.85500 0.00000 0.00000 0.00003 0.00003 1.85503 A23 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A25 1.98128 0.00000 0.00000 -0.00003 -0.00003 1.98125 A26 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A27 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A28 1.92029 0.00000 0.00000 0.00001 0.00001 1.92031 A29 1.90513 0.00000 0.00000 0.00000 0.00000 1.90514 A30 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A31 1.27455 0.00000 0.00000 0.00001 0.00001 1.27455 A32 1.56442 0.00000 0.00000 -0.00019 -0.00019 1.56423 A33 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A34 1.73802 0.00000 0.00000 0.00014 0.00014 1.73816 A35 2.19869 0.00000 0.00000 0.00009 0.00009 2.19878 A36 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A37 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A38 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A39 1.56414 0.00000 0.00000 0.00008 0.00008 1.56423 A40 1.73829 0.00000 0.00000 -0.00014 -0.00014 1.73816 A41 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A42 1.86724 0.00000 0.00000 0.00002 0.00002 1.86726 A43 2.10157 0.00000 0.00000 -0.00001 -0.00001 2.10155 A44 1.40411 0.00000 0.00000 -0.00019 -0.00019 1.40392 A45 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A46 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A47 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A48 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A49 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A50 2.02630 0.00000 0.00000 0.00002 0.00002 2.02631 A51 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.59960 0.00000 0.00000 -0.00008 -0.00008 -0.59968 D2 2.94912 0.00000 0.00000 -0.00007 -0.00007 2.94904 D3 1.19636 0.00000 0.00000 0.00006 0.00006 1.19642 D4 2.71109 0.00000 0.00000 -0.00004 -0.00004 2.71104 D5 -0.02338 0.00000 0.00000 -0.00004 -0.00004 -0.02342 D6 -1.77614 0.00000 0.00000 0.00010 0.00010 -1.77605 D7 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D8 -2.97314 0.00000 0.00000 0.00002 0.00002 -2.97312 D9 2.97306 0.00000 0.00000 0.00006 0.00006 2.97312 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.73729 0.00000 0.00000 0.00001 0.00001 2.73730 D12 -1.53278 0.00000 0.00000 0.00003 0.00003 -1.53274 D13 0.57383 0.00000 0.00000 0.00002 0.00002 0.57385 D14 -0.79326 0.00000 0.00000 0.00002 0.00002 -0.79324 D15 1.21986 0.00000 0.00000 0.00005 0.00005 1.21990 D16 -2.95672 0.00000 0.00000 0.00003 0.00003 -2.95669 D17 1.01173 0.00000 0.00000 -0.00008 -0.00008 1.01165 D18 3.02485 0.00000 0.00000 -0.00005 -0.00005 3.02479 D19 -1.15174 0.00000 0.00000 -0.00007 -0.00007 -1.15180 D20 -1.33364 0.00000 0.00000 0.00015 0.00015 -1.33349 D21 2.20018 0.00000 0.00000 0.00015 0.00015 2.20033 D22 -1.03582 0.00000 0.00000 -0.00033 -0.00033 -1.03615 D23 1.19576 0.00000 0.00000 -0.00029 -0.00029 1.19547 D24 -2.97881 0.00000 0.00000 -0.00030 -0.00030 -2.97911 D25 1.07192 0.00000 0.00000 -0.00030 -0.00030 1.07162 D26 -2.97970 0.00000 0.00000 -0.00025 -0.00025 -2.97995 D27 -0.87107 0.00000 0.00000 -0.00026 -0.00026 -0.87134 D28 3.13134 0.00000 0.00000 -0.00035 -0.00035 3.13099 D29 -0.92027 0.00000 0.00000 -0.00030 -0.00030 -0.92058 D30 1.18835 0.00000 0.00000 -0.00032 -0.00032 1.18804 D31 0.59973 0.00000 0.00000 -0.00005 -0.00005 0.59968 D32 -2.71107 0.00000 0.00000 0.00002 0.00002 -2.71104 D33 -2.94924 0.00000 0.00000 0.00019 0.00019 -2.94904 D34 0.02316 0.00000 0.00000 0.00026 0.00026 0.02342 D35 -1.19648 0.00000 0.00000 0.00006 0.00006 -1.19642 D36 1.77591 0.00000 0.00000 0.00013 0.00013 1.77605 D37 -0.57384 0.00000 0.00000 -0.00001 -0.00001 -0.57385 D38 -2.73729 0.00000 0.00000 -0.00001 -0.00001 -2.73730 D39 1.53275 0.00000 0.00000 0.00000 0.00000 1.53274 D40 2.95692 0.00000 0.00000 -0.00023 -0.00023 2.95669 D41 0.79347 0.00000 0.00000 -0.00023 -0.00023 0.79324 D42 -1.21968 0.00000 0.00000 -0.00023 -0.00023 -1.21990 D43 1.15183 0.00000 0.00000 -0.00003 -0.00003 1.15180 D44 -1.01161 0.00000 0.00000 -0.00003 -0.00003 -1.01165 D45 -3.02476 0.00000 0.00000 -0.00003 -0.00003 -3.02479 D46 -1.19513 0.00000 0.00000 -0.00034 -0.00034 -1.19547 D47 1.03648 0.00000 0.00000 -0.00033 -0.00033 1.03615 D48 2.97941 0.00000 0.00000 -0.00030 -0.00030 2.97911 D49 2.98030 0.00000 0.00000 -0.00035 -0.00035 2.97995 D50 -1.07128 0.00000 0.00000 -0.00034 -0.00034 -1.07162 D51 0.87165 0.00000 0.00000 -0.00031 -0.00031 0.87134 D52 0.92091 0.00000 0.00000 -0.00033 -0.00033 0.92058 D53 -3.13067 0.00000 0.00000 -0.00032 -0.00032 -3.13099 D54 -1.18774 0.00000 0.00000 -0.00029 -0.00029 -1.18803 D55 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D56 2.16552 0.00000 0.00000 0.00002 0.00002 2.16554 D57 -2.08839 0.00000 0.00000 0.00001 0.00001 -2.08838 D58 -2.16558 0.00000 0.00000 0.00005 0.00005 -2.16554 D59 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D60 2.02923 0.00000 0.00000 0.00004 0.00004 2.02927 D61 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 D62 -2.02927 0.00000 0.00000 0.00000 0.00000 -2.02927 D63 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D64 -0.81100 0.00000 0.00000 -0.00025 -0.00025 -0.81125 D65 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D66 -1.79241 0.00000 0.00000 0.00025 0.00025 -1.79216 D67 1.85284 0.00000 0.00000 0.00022 0.00022 1.85306 D68 1.79202 0.00000 0.00000 0.00014 0.00014 1.79216 D69 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D70 -2.63796 0.00000 0.00000 -0.00001 -0.00001 -2.63797 D71 -1.85328 0.00000 0.00000 0.00022 0.00022 -1.85306 D72 2.63787 0.00000 0.00000 0.00011 0.00011 2.63797 D73 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D74 1.20548 0.00000 0.00000 -0.00021 -0.00021 1.20527 D75 -1.93912 0.00000 0.00000 -0.00012 -0.00012 -1.93924 D76 -0.45702 0.00000 0.00000 -0.00006 -0.00006 -0.45709 D77 2.68156 0.00000 0.00000 0.00003 0.00003 2.68159 D78 -3.12857 0.00000 0.00000 -0.00017 -0.00017 -3.12875 D79 0.01001 0.00000 0.00000 -0.00008 -0.00008 0.00992 D80 2.30484 0.00000 0.00000 0.00018 0.00018 2.30502 D81 -1.40151 0.00000 0.00000 0.00022 0.00022 -1.40129 D82 1.93934 0.00000 0.00000 -0.00010 -0.00010 1.93924 D83 -1.20516 0.00000 0.00000 -0.00011 -0.00011 -1.20527 D84 -0.00988 0.00000 0.00000 -0.00004 -0.00004 -0.00992 D85 3.12880 0.00000 0.00000 -0.00005 -0.00005 3.12875 D86 -2.68150 0.00000 0.00000 -0.00008 -0.00008 -2.68159 D87 0.45718 0.00000 0.00000 -0.00009 -0.00009 0.45709 D88 -0.01619 0.00000 0.00000 0.00006 0.00006 -0.01613 D89 3.12303 0.00000 0.00000 0.00013 0.00013 3.12316 D90 0.01614 0.00000 0.00000 -0.00001 -0.00001 0.01613 D91 -3.12315 0.00000 0.00000 0.00000 0.00000 -3.12316 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-9.745176D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,15) 2.1705 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1023 -DE/DX = 0.0 ! ! R10 R(3,13) 2.1703 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0995 -DE/DX = 0.0 ! ! R12 R(5,6) 1.124 -DE/DX = 0.0 ! ! R13 R(5,7) 1.1262 -DE/DX = 0.0 ! ! R14 R(5,8) 1.5221 -DE/DX = 0.0 ! ! R15 R(8,9) 1.124 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1262 -DE/DX = 0.0 ! ! R17 R(12,16) 2.504 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0926 -DE/DX = 0.0 ! ! R19 R(13,15) 1.4101 -DE/DX = 0.0 ! ! R20 R(13,19) 1.4882 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R22 R(15,20) 1.4882 -DE/DX = 0.0 ! ! R23 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,22) 1.4096 -DE/DX = 0.0 ! ! R26 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1184 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.767 -DE/DX = 0.0 ! ! A3 A(4,1,18) 120.3939 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6939 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4805 -DE/DX = 0.0 ! ! A6 A(1,2,15) 92.7337 -DE/DX = 0.0 ! ! A7 A(5,2,12) 115.8599 -DE/DX = 0.0 ! ! A8 A(5,2,15) 99.7934 -DE/DX = 0.0 ! ! A9 A(12,2,15) 97.5611 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.6934 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.4813 -DE/DX = 0.0 ! ! A12 A(4,3,13) 92.7328 -DE/DX = 0.0 ! ! A13 A(8,3,11) 115.855 -DE/DX = 0.0 ! ! A14 A(8,3,13) 99.8063 -DE/DX = 0.0 ! ! A15 A(11,3,13) 97.5612 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1154 -DE/DX = 0.0 ! ! A17 A(1,4,17) 120.3947 -DE/DX = 0.0 ! ! A18 A(3,4,17) 120.7684 -DE/DX = 0.0 ! ! A19 A(2,5,6) 110.2469 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.3155 -DE/DX = 0.0 ! ! A21 A(2,5,8) 113.5178 -DE/DX = 0.0 ! ! A22 A(6,5,7) 106.2835 -DE/DX = 0.0 ! ! A23 A(6,5,8) 110.0254 -DE/DX = 0.0 ! ! A24 A(7,5,8) 109.1564 -DE/DX = 0.0 ! ! A25 A(3,8,5) 113.519 -DE/DX = 0.0 ! ! A26 A(3,8,9) 110.2456 -DE/DX = 0.0 ! ! A27 A(3,8,10) 107.3138 -DE/DX = 0.0 ! ! A28 A(5,8,9) 110.0248 -DE/DX = 0.0 ! ! A29 A(5,8,10) 109.1561 -DE/DX = 0.0 ! ! A30 A(9,8,10) 106.2864 -DE/DX = 0.0 ! ! A31 A(2,12,16) 73.0262 -DE/DX = 0.0 ! ! A32 A(3,13,14) 89.6348 -DE/DX = 0.0 ! ! A33 A(3,13,15) 107.4396 -DE/DX = 0.0 ! ! A34 A(3,13,19) 99.5812 -DE/DX = 0.0 ! ! A35 A(14,13,15) 125.9759 -DE/DX = 0.0 ! ! A36 A(14,13,19) 120.411 -DE/DX = 0.0 ! ! A37 A(15,13,19) 106.9875 -DE/DX = 0.0 ! ! A38 A(2,15,13) 107.4393 -DE/DX = 0.0 ! ! A39 A(2,15,16) 89.6187 -DE/DX = 0.0 ! ! A40 A(2,15,20) 99.597 -DE/DX = 0.0 ! ! A41 A(13,15,16) 125.9799 -DE/DX = 0.0 ! ! A42 A(13,15,20) 106.9852 -DE/DX = 0.0 ! ! A43 A(16,15,20) 120.4109 -DE/DX = 0.0 ! ! A44 A(12,16,15) 80.4494 -DE/DX = 0.0 ! ! A45 A(13,19,21) 134.8502 -DE/DX = 0.0 ! ! A46 A(13,19,22) 109.0498 -DE/DX = 0.0 ! ! A47 A(21,19,22) 116.0998 -DE/DX = 0.0 ! ! A48 A(15,20,22) 109.0513 -DE/DX = 0.0 ! ! A49 A(15,20,23) 134.8502 -DE/DX = 0.0 ! ! A50 A(22,20,23) 116.0983 -DE/DX = 0.0 ! ! A51 A(19,22,20) 107.9174 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -34.3545 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 168.972 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 68.5461 -DE/DX = 0.0 ! ! D4 D(18,1,2,5) 155.3339 -DE/DX = 0.0 ! ! D5 D(18,1,2,12) -1.3397 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -101.7655 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0053 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) -170.3486 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) 170.3438 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) 0.0006 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 156.835 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -87.8217 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 32.8778 -DE/DX = 0.0 ! ! D14 D(12,2,5,6) -45.4505 -DE/DX = 0.0 ! ! D15 D(12,2,5,7) 69.8928 -DE/DX = 0.0 ! ! D16 D(12,2,5,8) -169.4077 -DE/DX = 0.0 ! ! D17 D(15,2,5,6) 57.9676 -DE/DX = 0.0 ! ! D18 D(15,2,5,7) 173.3109 -DE/DX = 0.0 ! ! D19 D(15,2,5,8) -65.9896 -DE/DX = 0.0 ! ! D20 D(1,2,12,16) -76.412 -DE/DX = 0.0 ! ! D21 D(5,2,12,16) 126.0611 -DE/DX = 0.0 ! ! D22 D(1,2,15,13) -59.348 -DE/DX = 0.0 ! ! D23 D(1,2,15,16) 68.5117 -DE/DX = 0.0 ! ! D24 D(1,2,15,20) -170.6731 -DE/DX = 0.0 ! ! D25 D(5,2,15,13) 61.4162 -DE/DX = 0.0 ! ! D26 D(5,2,15,16) -170.724 -DE/DX = 0.0 ! ! D27 D(5,2,15,20) -49.9089 -DE/DX = 0.0 ! ! D28 D(12,2,15,13) 179.4127 -DE/DX = 0.0 ! ! D29 D(12,2,15,16) -52.7276 -DE/DX = 0.0 ! ! D30 D(12,2,15,20) 68.0875 -DE/DX = 0.0 ! ! D31 D(8,3,4,1) 34.3617 -DE/DX = 0.0 ! ! D32 D(8,3,4,17) -155.3327 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -168.9788 -DE/DX = 0.0 ! ! D34 D(11,3,4,17) 1.3268 -DE/DX = 0.0 ! ! D35 D(13,3,4,1) -68.5533 -DE/DX = 0.0 ! ! D36 D(13,3,4,17) 101.7523 -DE/DX = 0.0 ! ! D37 D(4,3,8,5) -32.8788 -DE/DX = 0.0 ! ! D38 D(4,3,8,9) -156.8351 -DE/DX = 0.0 ! ! D39 D(4,3,8,10) 87.82 -DE/DX = 0.0 ! ! D40 D(11,3,8,5) 169.4188 -DE/DX = 0.0 ! ! D41 D(11,3,8,9) 45.4626 -DE/DX = 0.0 ! ! D42 D(11,3,8,10) -69.8824 -DE/DX = 0.0 ! ! D43 D(13,3,8,5) 65.9951 -DE/DX = 0.0 ! ! D44 D(13,3,8,9) -57.9611 -DE/DX = 0.0 ! ! D45 D(13,3,8,10) -173.3061 -DE/DX = 0.0 ! ! D46 D(4,3,13,14) -68.4758 -DE/DX = 0.0 ! ! D47 D(4,3,13,15) 59.3859 -DE/DX = 0.0 ! ! D48 D(4,3,13,19) 170.7073 -DE/DX = 0.0 ! ! D49 D(8,3,13,14) 170.7586 -DE/DX = 0.0 ! ! D50 D(8,3,13,15) -61.3796 -DE/DX = 0.0 ! ! D51 D(8,3,13,19) 49.9418 -DE/DX = 0.0 ! ! D52 D(11,3,13,14) 52.7642 -DE/DX = 0.0 ! ! D53 D(11,3,13,15) -179.374 -DE/DX = 0.0 ! ! D54 D(11,3,13,19) -68.0526 -DE/DX = 0.0 ! ! D55 D(2,5,8,3) -0.0013 -DE/DX = 0.0 ! ! D56 D(2,5,8,9) 124.075 -DE/DX = 0.0 ! ! D57 D(2,5,8,10) -119.6561 -DE/DX = 0.0 ! ! D58 D(6,5,8,3) -124.0789 -DE/DX = 0.0 ! ! D59 D(6,5,8,9) -0.0026 -DE/DX = 0.0 ! ! D60 D(6,5,8,10) 116.2663 -DE/DX = 0.0 ! ! D61 D(7,5,8,3) 119.6551 -DE/DX = 0.0 ! ! D62 D(7,5,8,9) -116.2686 -DE/DX = 0.0 ! ! D63 D(7,5,8,10) 0.0003 -DE/DX = 0.0 ! ! D64 D(2,12,16,15) -46.4669 -DE/DX = 0.0 ! ! D65 D(3,13,15,2) -0.0209 -DE/DX = 0.0 ! ! D66 D(3,13,15,16) -102.6973 -DE/DX = 0.0 ! ! D67 D(3,13,15,20) 106.16 -DE/DX = 0.0 ! ! D68 D(14,13,15,2) 102.6751 -DE/DX = 0.0 ! ! D69 D(14,13,15,16) -0.0013 -DE/DX = 0.0 ! ! D70 D(14,13,15,20) -151.144 -DE/DX = 0.0 ! ! D71 D(19,13,15,2) -106.1851 -DE/DX = 0.0 ! ! D72 D(19,13,15,16) 151.1385 -DE/DX = 0.0 ! ! D73 D(19,13,15,20) -0.0042 -DE/DX = 0.0 ! ! D74 D(3,13,19,21) 69.069 -DE/DX = 0.0 ! ! D75 D(3,13,19,22) -111.1036 -DE/DX = 0.0 ! ! D76 D(14,13,19,21) -26.1856 -DE/DX = 0.0 ! ! D77 D(14,13,19,22) 153.6418 -DE/DX = 0.0 ! ! D78 D(15,13,19,21) -179.2541 -DE/DX = 0.0 ! ! D79 D(15,13,19,22) 0.5733 -DE/DX = 0.0 ! ! D80 D(13,15,16,12) 132.0576 -DE/DX = 0.0 ! ! D81 D(20,15,16,12) -80.3008 -DE/DX = 0.0 ! ! D82 D(2,15,20,22) 111.1159 -DE/DX = 0.0 ! ! D83 D(2,15,20,23) -69.0507 -DE/DX = 0.0 ! ! D84 D(13,15,20,22) -0.5663 -DE/DX = 0.0 ! ! D85 D(13,15,20,23) 179.2671 -DE/DX = 0.0 ! ! D86 D(16,15,20,22) -153.6389 -DE/DX = 0.0 ! ! D87 D(16,15,20,23) 26.1946 -DE/DX = 0.0 ! ! D88 D(13,19,22,20) -0.9276 -DE/DX = 0.0 ! ! D89 D(21,19,22,20) 178.9362 -DE/DX = 0.0 ! ! D90 D(15,20,22,19) 0.925 -DE/DX = 0.0 ! ! D91 D(23,20,22,19) -178.9436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-274|Freq|RAM1|ZDO|C10H10O3|CIF110|14-Mar-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Req uired||0,1|C,-3.7382409297,-0.0820187304,-0.0295385123|C,-3.6135112557 ,0.7869669505,1.0537842995|C,-2.4537238346,-1.6566906446,1.235900914|C ,-3.1407511969,-1.3410646583,0.0642989423|C,-3.5927976002,0.2405622264 ,2.4395670705|H,-3.0823121652,0.9616598213,3.1344314641|H,-4.661407030 6,0.169310951,2.7877800648|C,-2.9416336434,-1.1313907889,2.5418137927| H,-2.1017854069,-1.1041503348,3.2883582143|H,-3.6940512094,-1.86883725 84,2.9396704824|H,-1.8186811542,-2.5561943995,1.2866262497|H,-3.907363 9011,1.8450406867,0.9585279583|C,-0.8806625116,-0.2194158579,0.8238043 39|H,-0.5471061192,-0.8354088277,-0.0146658175|C,-1.4837439716,1.05172 43913,0.7294413997|H,-1.6991992922,1.5929486686,-0.1948775118|H,-3.077 5312203,-1.9939726646,-0.818075507|H,-4.1509453909,0.2679264933,-0.986 6627463|C,-0.1586870889,-0.2626600411,2.1244168814|C,-1.1337336756,1.7 92283545,1.9719226311|O,0.5268635316,-1.0915120174,2.701238747|O,-0.34 48016735,0.9632377006,2.794934516|O,-1.3712689399,2.908605749,2.404485 5183||Version=EM64W-G09RevC.01|State=1-A|HF=-0.0504198|RMSD=1.813e-009 |RMSF=5.693e-006|ZeroPoint=0.1853001|Thermal=0.1953009|Dipole=-1.35510 15,-0.7575005,-1.5433274|DipoleDeriv=-0.4133909,0.0599412,0.051966,0.4 469941,0.0945232,0.0085701,0.3457765,0.0299813,-0.152809,-0.2972733,-0 .1358687,-0.0663257,-0.244387,-0.1313719,-0.0244416,-0.4899924,-0.0023 171,0.0709025,-0.3625785,-0.1597735,-0.067296,-0.1024366,-0.0938264,-0 .0221298,-0.327999,-0.3688254,0.0976617,0.1214551,-0.0143126,0.0575817 ,-0.3609979,-0.4209044,0.0468313,0.3046999,0.281962,-0.1714636,-0.0407 923,0.0663197,0.0464317,0.0120891,-0.0662975,-0.0247287,0.0212127,-0.0 478503,-0.0824885,0.0488391,0.0045972,-0.0027439,0.0068414,0.050969,0. 0287046,0.0025934,0.0355176,0.0715469,0.0931569,-0.0022379,-0.0280361, -0.016145,0.0471917,0.0194828,-0.0070904,-0.0111285,0.0340724,-0.01695 25,-0.0079408,0.0152724,0.0414683,-0.0773418,0.0535543,-0.0249201,0.04 55971,-0.095198,0.0529246,0.0046932,0.0189299,0.0035101,0.0395924,-0.0 161252,0.0278055,-0.016195,0.0788042,0.0575491,0.0134423,-0.0030614,0. 0279798,0.0792773,-0.0380136,-0.0152751,-0.0032461,0.0375831,0.0903226 ,-0.078294,0.013036,-0.0095426,0.1761929,-0.0149268,0.009549,-0.013100 8,0.0286162,0.0985863,-0.0169419,0.0028126,-0.0853818,0.1695227,-0.002 6335,0.0104251,-0.0025049,0.0269422,-0.3090008,0.1720537,-0.0916263,0. 6470654,0.1998746,0.0055424,-0.3303216,-0.0196906,-0.2985432,0.061257, -0.0748557,-0.0549555,-0.0870951,0.0875033,0.0679531,-0.1078791,0.0486 597,0.1345444,0.4094209,0.078317,-0.0229638,-0.4226916,-0.5432927,-0.0 694716,-0.1343448,-0.2103296,-0.2748853,-0.0012792,-0.0266602,0.013090 5,-0.0219666,0.1267477,-0.0859485,-0.0363873,-0.1152492,0.157911,0.129 9958,0.0529343,-0.0182845,0.0625627,0.1477973,0.0692698,-0.0033847,0.0 652391,0.1441627,0.1919247,0.0150918,0.043112,0.0071532,0.0692815,-0.0 483484,0.0504687,-0.0337537,0.1607287,1.0484975,-0.431911,0.3000147,-0 .727706,1.5355043,-0.0396816,0.8184833,0.1877832,0.8808837,0.723575,-0 .5052646,0.2134343,-0.1366136,1.8881637,0.128057,0.6776701,0.3668873,0 .8533755,-0.7576402,0.3585999,-0.2133439,0.5048804,-0.8145762,0.150975 9,-0.4407435,0.2140525,-0.5822559,-0.5674208,0.4189482,-0.175366,0.414 111,-1.2826629,-0.0186907,-0.2427517,-0.0506933,-0.608711,-0.3611029,0 .2091825,-0.0316774,0.040368,-1.2818924,-0.1738044,-0.1075961,-0.38080 13,-0.511485|Polar=102.0922823,-8.2975878,119.3009044,20.2088978,6.745 3516,84.4178317|HyperPolar=601.4843051,326.2238292,123.9554666,13.1555 981,4.476935,17.3630341,-16.8093745,-6.1713046,-4.9255742,-79.7799592| PG=C01 [X(C10H10O3)]|NImag=1||0.30181533,-0.18670301,0.67816172,0.1752 7334,0.05421843,0.70684184,-0.07386425,0.07528208,0.01909219,0.1059710 7,-0.03375561,-0.18177086,-0.18344965,-0.13003227,0.70249277,-0.047638 58,-0.14961497,-0.30792121,0.00647307,0.09247976,0.72696238,-0.0393713 9,0.11709616,0.00912268,-0.06593584,-0.03242573,-0.03218578,0.32689578 ,0.02495741,0.00410880,0.05454295,-0.02603333,-0.02415857,-0.01146862, -0.30547493,0.46063316,-0.03616990,0.08020929,0.00820922,-0.02891638,- 0.01930102,-0.02103700,0.09030028,-0.03844803,0.74783720,-0.12637462,0 .09551013,-0.04364273,0.05110586,0.04473014,0.03631433,-0.10270353,0.0 8671884,-0.14564820,0.32684875,0.14595111,-0.32527584,0.07202473,-0.04 255455,-0.10287052,-0.06763864,-0.01520982,-0.11690059,0.03305976,-0.2 0854608,0.65926821,0.00907926,-0.04698387,-0.10549056,0.05596426,-0.01 113051,0.02472866,-0.11679434,0.11222754,-0.34395056,0.15780715,0.0959 3469,0.70073455,0.00766148,-0.01337122,-0.01114602,-0.04990343,0.01143 496,0.00138411,-0.00046747,0.02212300,0.01459804,-0.00857601,0.0067081 1,-0.00571507,0.51002080,-0.00048252,0.00799692,-0.01738085,0.00775116 ,-0.09710230,0.07859336,0.02015964,-0.02416547,-0.01770692,-0.00006093 ,0.00030866,-0.00146622,-0.01746440,0.56020376,-0.00334326,-0.00475635 ,-0.05757192,-0.01102065,0.07856398,-0.26188439,0.01413673,-0.02984338 ,-0.00118658,-0.00113364,0.00044775,-0.00206013,0.01284128,-0.00725192 ,0.59463417,0.00046374,-0.00016692,0.00015623,0.00208503,-0.00097054,- 0.00462259,-0.00071969,0.00091398,-0.00010612,-0.00001066,-0.00003173, -0.00001813,-0.08886461,-0.06995783,-0.06912719,0.10744918,-0.00058336 ,0.00028499,0.00201771,0.00235172,0.00726616,0.00030745,0.00024484,-0. 00178720,0.00024113,0.00039586,-0.00041824,0.00038456,-0.06957276,-0.1 3620173,-0.09303578,0.08167240,0.16734627,-0.00057375,0.00094318,-0.00 297425,-0.01362486,-0.01239988,-0.03502797,0.00026441,0.00048591,0.000 09053,-0.00050495,0.00044618,-0.00016101,-0.06777609,-0.09350761,-0.12 709591,0.07990501,0.10901578,0.15957165,0.00008975,-0.00045264,-0.0009 5738,-0.00506340,-0.00475737,0.01498075,-0.00008704,0.00059073,-0.0004 5559,-0.00001556,0.00029734,-0.00013071,-0.24908487,-0.01538798,0.0662 5521,-0.02345484,-0.01010687,-0.00069028,0.29860227,0.00000523,-0.0013 1468,-0.00026874,-0.00826029,0.00205099,0.00936751,0.00086833,-0.00180 295,0.00124088,-0.00078380,0.00053533,-0.00047335,-0.01858689,-0.03757 265,0.00499873,-0.01971322,-0.00193781,0.00022487,0.01563944,0.0513662 7,-0.00015190,0.00274391,0.00017157,0.02512824,0.00821642,-0.02452699, -0.00116900,-0.00005542,-0.00091221,0.00126358,-0.00104211,0.00102857, 0.06870455,0.00418452,-0.05870988,-0.01362287,-0.00417639,0.00555544,- 0.08426308,-0.00944322,0.07382799,0.00027435,-0.00752860,-0.00374046,0 .00716584,0.01241952,-0.00547345,-0.07590470,0.03505799,0.06854492,0.0 0238140,0.00279727,-0.01752327,-0.10037275,0.06634079,-0.00635813,0.00 700377,-0.00498230,-0.00003172,-0.02133774,0.02908378,0.00282659,0.522 78790,-0.00015874,-0.00877456,-0.00271059,0.01361041,-0.02383332,0.026 08785,0.03720515,-0.09349118,-0.06691120,-0.00829855,0.01383182,-0.006 92211,0.06758708,-0.21000714,0.00905423,0.00780391,-0.03214237,-0.0070 1737,0.01318180,-0.00820181,-0.00215776,-0.02875784,0.55120292,-0.0002 2288,-0.00078065,-0.00182589,-0.01536087,0.03331176,-0.00916083,0.0603 2252,-0.07666619,-0.23947957,-0.00134941,-0.00816882,-0.05812801,-0.00 708120,0.01038384,-0.06930765,0.00452426,-0.01602174,0.00202328,0.0049 7559,-0.00616474,0.00425552,0.00192145,0.01821066,0.59087174,-0.000093 09,0.00051773,0.00022794,-0.00082252,0.00031308,0.00002878,0.00691991, -0.00062329,-0.00020865,-0.00013701,0.00008979,0.00182331,-0.01406089, 0.01144712,-0.01190651,0.00024772,0.00072518,-0.00009940,-0.00017060,0 .00065434,-0.00000829,-0.17211819,-0.00494098,-0.11863321,0.20763102,0 .00003916,-0.00045858,-0.00021756,0.00103427,-0.00172357,0.00004667,-0 .00573654,0.00210878,-0.00866433,0.00035189,0.00044117,-0.00154746,0.0 2408425,-0.00755371,0.01619152,0.00096937,-0.00111346,0.00051961,0.000 75349,-0.00171958,0.00000231,-0.00518572,-0.03933266,-0.00615565,0.003 68191,0.05130338,0.00002336,-0.00060794,-0.00003737,0.00036773,0.00013 911,0.00013065,-0.01523274,-0.00735964,-0.03470597,0.00048844,-0.00145 363,-0.00253109,-0.00935788,0.00623452,-0.00150143,0.00020100,-0.00015 156,0.00061720,0.00003933,0.00022502,-0.00013279,-0.11810731,-0.004792 68,-0.14071243,0.13829441,0.00688860,0.17543065,0.00010352,-0.00100437 ,-0.00038289,-0.00039062,0.00124589,0.00055235,-0.00950179,-0.00511523 ,0.01837104,-0.00103309,0.00086536,-0.00099712,0.00730938,0.00517082,- 0.00206954,-0.00041470,0.00086142,0.00007863,0.00045033,0.00136870,-0. 00030786,-0.14458797,-0.10556965,0.05419536,-0.02444236,-0.01787113,0. 00017903,0.17307709,0.00020292,0.00067031,0.00025262,0.00080984,-0.001 71437,-0.00099246,-0.00048171,0.00611905,0.00197732,0.00068282,-0.0005 3312,-0.00044950,-0.01061725,-0.03484454,0.01192257,0.00094110,-0.0014 6773,0.00010647,0.00056969,-0.00113906,0.00048677,-0.10215068,-0.13540 639,0.05186045,-0.01017012,-0.00129169,-0.00043194,0.11987582,0.169366 82,-0.00008102,0.00162556,0.00077465,-0.00085904,-0.00070426,-0.000698 02,0.02340032,0.01033291,-0.02415664,0.00188472,-0.00171157,0.00051248 ,0.00160363,0.00863862,0.00225108,-0.00013490,0.00020523,-0.00014049,0 .00009742,-0.00024165,0.00070690,0.05471155,0.05408148,-0.06537819,-0. 01246162,-0.00816822,0.00589884,-0.07014970,-0.06434590,0.08135728,0.0 0292223,0.00074656,-0.00409234,0.00084581,-0.00054224,0.00011223,-0.12 366182,0.12906769,-0.00892070,-0.01163507,0.01911917,-0.00907252,0.000 69801,-0.00066433,0.00174727,-0.00002055,0.00005192,0.00000790,-0.0001 7450,0.00046811,-0.00003595,-0.00530047,0.01464758,0.00733437,0.000135 28,-0.00003661,0.00011038,-0.00018743,0.00006757,0.00023917,0.14044793 ,0.00322224,-0.00026266,-0.00203905,0.00209481,0.00064266,0.00015247,0 .13440663,-0.21784626,0.01107544,0.00923796,-0.00506268,0.00601401,0.0 0048113,-0.00045037,-0.00032166,0.00011231,-0.00015720,0.00000664,-0.0 0003297,0.00016987,0.00010125,0.01227995,-0.01107865,-0.00763247,-0.00 001699,-0.00025381,-0.00031649,0.00021615,-0.00011676,-0.00022101,-0.1 5473529,0.24567031,-0.00221039,0.00006072,-0.00223591,-0.00005876,0.00 020787,-0.00020576,-0.00774381,0.00849190,-0.03764112,-0.01805731,0.02 224548,-0.00586836,0.00078050,-0.00052139,-0.00306158,0.00020644,-0.00 027131,0.00009303,0.00012952,-0.00041561,0.00010697,0.01558931,-0.0224 6066,-0.00453603,0.00013159,-0.00061150,-0.00028565,0.00019961,-0.0001 8568,-0.00019969,0.00995305,-0.00999829,0.05425805,0.00589413,-0.00381 883,0.00002806,-0.05081949,0.07455681,-0.00697260,0.00146066,0.0015978 0,0.00009000,0.00327148,0.00278519,-0.00422409,0.00493189,0.00262945,- 0.00101995,-0.00009136,0.00014602,-0.00018205,-0.00000487,0.00005039,- 0.00001411,-0.00014119,0.00118013,0.00089284,-0.00001730,0.00009353,-0 .00000756,0.00025458,-0.00038695,0.00011164,-0.00040571,-0.00052291,0. 00008090,0.05156547,0.00581025,-0.02732376,-0.00789204,0.06926555,-0.2 8923988,0.02085852,-0.00103331,-0.00002005,-0.00009191,0.00068290,-0.0 0075059,-0.00203991,0.00512297,-0.01610368,0.01223073,0.00011207,0.000 09586,0.00024532,-0.00009986,-0.00022479,0.00032256,-0.00008374,0.0005 8255,0.00111224,0.00004183,-0.00011137,0.00002939,0.00009989,-0.000213 03,-0.00004697,0.00013813,-0.00008457,-0.00002669,-0.08176759,0.332839 05,0.00572924,-0.02568329,-0.00113528,-0.00758091,0.02371103,-0.039107 97,0.00034778,-0.00010648,-0.00015994,-0.00113110,-0.00177765,-0.00209 691,-0.00758047,0.02786377,-0.00973953,-0.00039400,0.00044988,-0.00040 840,0.00000662,0.00027814,-0.00027425,0.00027325,0.00055920,-0.0032546 9,-0.00009058,0.00036214,0.00004386,-0.00024425,0.00037957,0.00006088, -0.00000822,0.00005711,-0.00002129,0.00843188,-0.02475693,0.05597313,- 0.00102672,-0.02493313,-0.01193591,0.00608564,0.01325496,0.00699577,0. 03210730,0.02377781,0.01557908,-0.03658956,0.01781149,-0.02835687,-0.0 0213795,-0.00050979,0.00082836,-0.00000440,-0.00000330,-0.00004906,-0. 00004418,-0.00010053,0.00009975,-0.01063140,-0.00605930,0.00774224,0.0 0000361,0.00000190,-0.00064918,-0.00044048,0.00091067,0.00137169,-0.00 155944,-0.00288194,0.00051212,-0.00110415,0.00001788,0.00002006,0.3227 0250,0.02062535,-0.09577068,-0.04632748,0.09722981,0.04833519,0.036958 31,0.11498450,0.04482049,0.04316562,-0.07256069,0.06998885,-0.07060388 ,-0.01034006,-0.00370352,0.00296152,0.00031187,0.00031432,-0.00063419, -0.00011593,-0.00045218,0.00164322,-0.01461609,-0.00646168,0.00743634, 0.00053228,0.00009870,-0.00080177,-0.00051448,0.00087313,0.00177234,-0 .00795143,-0.01156868,0.00206692,-0.00383585,0.00045841,-0.00004644,-0 .28215319,0.54704255,-0.00986525,0.02169874,0.00993391,-0.02323956,-0. 01404291,-0.00927335,-0.01888308,-0.00870638,-0.01969263,0.01038613,-0 .01596245,0.01437315,0.00372161,0.00105375,-0.00082366,-0.00019085,-0. 00011015,0.00022762,-0.00001761,0.00016999,-0.00048207,0.00870308,0.00 446853,-0.00474275,0.00042141,0.00042411,-0.00028803,0.00063253,-0.000 37309,-0.00097763,0.00053315,0.00166732,0.00026237,0.00169802,0.000023 62,-0.00015433,0.07240013,0.18232409,0.61195074,-0.00134849,0.00815553 ,0.00377059,-0.00800013,-0.00360026,-0.00285231,-0.02053410,-0.0092805 1,0.00364555,0.00226603,-0.00720635,0.00641457,0.00085514,0.00030274,- 0.00027484,-0.00006174,-0.00002547,0.00006783,0.00000769,0.00003011,-0 .00014404,0.00057574,0.00010028,-0.00032829,-0.00007293,-0.00007774,0. 00008282,-0.00002956,-0.00002907,-0.00004613,0.00010880,-0.00008001,0. 00025739,0.00022539,-0.00003597,-0.00000337,-0.05245439,0.07288167,0.0 6723412,0.06643275,-0.00148096,0.00614606,0.00286385,-0.00629064,-0.00 360970,-0.00255723,-0.01157804,-0.00375471,0.00022543,0.00310588,-0.00 463133,0.00465974,0.00072968,0.00020321,-0.00023167,-0.00001729,-0.000 03668,0.00005602,0.00001454,0.00002282,-0.00011570,0.00035583,-0.00012 198,-0.00014132,-0.00006774,-0.00002647,0.00003909,-0.00003852,0.00004 643,0.00000370,-0.00050776,-0.00027724,0.00049217,0.00035090,-0.000025 64,-0.00002668,0.05575166,-0.11378611,-0.12593316,-0.06139532,0.145461 41,0.00027721,-0.00249383,-0.00123060,0.00165072,0.00097844,0.00070581 ,0.00968938,0.00419467,-0.00187894,-0.00146772,0.00224443,-0.00145578, -0.00018112,-0.00007177,0.00005169,-0.00001255,0.00000448,-0.00003730, 0.00000896,-0.00001485,0.00002159,-0.00021428,-0.00012439,0.00004514,0 .00001837,0.00001679,-0.00006297,0.00000386,0.00007376,0.00005007,0.00 009033,0.00041467,-0.00017138,-0.00001301,-0.00004189,-0.00000183,0.06 314307,-0.13358482,-0.20736154,-0.07169022,0.14298851,0.23595384,0.004 70427,-0.11170920,-0.05997314,0.10586709,0.05891466,0.04366169,0.08476 029,0.03682228,0.03416165,-0.05755191,0.06369505,-0.05538020,-0.019371 51,-0.00727799,0.01078115,0.00034468,0.00014408,-0.00101987,0.00039740 ,-0.00106720,0.00246763,-0.00870915,-0.00498579,0.00298667,0.00037750, -0.00002653,-0.00051292,-0.00047708,0.00033861,0.00130053,-0.00210287, -0.00312661,0.00024672,-0.01299349,0.00149184,0.00098128,-0.15093886,0 .03176629,0.02347579,0.00819188,0.02026837,-0.00022093,0.15977548,-0.0 1434709,0.03706721,0.01886529,-0.03860196,-0.03348334,-0.01567047,-0.0 5301027,-0.03415570,-0.01789462,0.02273159,-0.03597572,0.02686776,0.00 115225,0.00168505,0.00061503,-0.00018203,-0.00021463,-0.00001894,0.000 13265,-0.00004474,-0.00015741,0.00499357,0.00261957,-0.00135462,-0.000 32605,0.00000851,0.00036974,0.00025497,-0.00023529,-0.00097410,0.00090 230,0.00152395,-0.00010821,0.00649243,-0.00040652,-0.00044541,0.177073 86,-0.31840010,0.00327491,0.00468778,-0.02720650,-0.00016438,-0.140231 28,0.67261694,-0.00458762,0.00890740,0.00604172,-0.00685387,-0.0041049 5,-0.01522194,-0.01389124,-0.00406306,-0.00547555,0.00388940,-0.012066 40,0.00667223,0.00805470,0.00274646,-0.00414948,0.00065880,0.00005898, -0.00031761,0.00017839,0.00055133,-0.00089714,0.00213575,0.00152322,-0 .00057281,-0.00015939,-0.00005423,0.00015085,0.00009026,-0.00013152,-0 .00026609,0.00088295,0.00092155,-0.00022287,0.00007210,-0.00046887,0.0 0054676,-0.00844616,0.04779098,-0.07373663,0.00852169,-0.01966937,0.00 475944,0.17907037,-0.07418716,0.64934799,-0.00433781,0.00913346,0.0064 4773,-0.02137813,-0.01140512,0.00275971,-0.01008974,-0.00499011,-0.003 83098,0.00621175,-0.00727411,0.00596429,0.00041554,0.00047899,-0.00035 741,-0.00012255,-0.00002219,0.00008280,-0.00001904,-0.00004915,-0.0000 2496,0.00099982,0.00059640,-0.00037419,-0.00007229,-0.00000130,0.00008 518,0.00004927,-0.00003349,-0.00017650,0.00023336,0.00034221,-0.000051 17,-0.00046395,-0.00000548,0.00053195,-0.00008604,0.02611295,-0.013312 22,-0.00151837,-0.00128992,0.00031828,-0.01979448,0.02075394,-0.046646 41,0.04650607,-0.00218327,0.00143499,0.00157211,-0.00816979,-0.0027431 6,0.00232464,-0.00157231,-0.00138329,-0.00044239,0.00154844,-0.0012866 6,0.00122509,0.00024059,0.00004494,-0.00015248,-0.00004112,0.00002075, 0.00002721,-0.00002989,0.00002415,-0.00003692,0.00019385,0.00007134,-0 .00005892,-0.00002206,-0.00003040,0.00001533,0.00000628,-0.00001046,-0 .00003480,-0.00004364,-0.00002419,0.00001441,0.00039360,0.00020139,-0. 00013264,0.01072639,-0.01545729,0.02211772,-0.00028484,-0.00018950,-0. 00001545,0.03680447,-0.10901073,0.12192875,-0.03534064,0.12409714,0.00 090660,-0.00238457,-0.00091592,0.00933124,0.00433967,-0.00204612,0.001 38579,0.00063399,0.00056184,-0.00152229,0.00137502,-0.00135625,-0.0002 4241,-0.00006063,0.00004041,0.00002639,-0.00000780,-0.00006056,0.00005 950,-0.00004325,0.00006200,-0.00014049,-0.00006343,0.00003895,-0.00000 394,-0.00001356,-0.00003295,-0.00000497,0.00001832,0.00001328,-0.00002 209,0.00003873,-0.00001092,0.00031605,-0.00023710,-0.00007873,-0.00185 413,0.00389926,0.00129307,0.00011611,0.00025300,0.00038741,-0.05717976 ,0.12264402,-0.24480460,0.05874144,-0.13442381,0.27724996,0.00343624,0 .00914323,0.00915823,0.00552704,0.00496546,-0.00035590,0.00882185,-0.0 0422342,-0.01442804,-0.04644130,0.01207614,0.01065010,-0.00057980,-0.0 0041536,0.00013707,-0.00001813,0.00009207,-0.00004816,-0.00000148,0.00 003775,0.00005605,0.00125971,0.00343647,-0.00110343,0.00008461,-0.0000 1059,0.00000257,0.00017487,-0.00032935,-0.00063307,-0.00111771,-0.0009 1384,-0.00014460,-0.00010176,0.00016277,0.00037184,-0.00134803,-0.0042 6945,0.00093929,0.00038150,0.00022409,-0.00012636,-0.00334250,0.001679 35,0.00057609,0.00032957,0.00003035,-0.00008789,0.03368411,0.00964811, -0.02973175,-0.02368177,0.00483400,-0.00077193,0.00094458,0.00258662,0 .00669362,0.00209354,0.00667802,-0.13244457,-0.13311280,-0.00024769,-0 .00022722,0.00015766,-0.00001117,0.00004010,-0.00002806,0.00001236,0.0 0000375,0.00006043,0.00174004,0.00129480,0.00094691,-0.00015692,0.0001 1481,0.00032311,0.00011225,-0.00007158,-0.00025703,-0.00074824,-0.0002 5292,0.00042214,-0.00046731,-0.00032744,-0.00039741,-0.00070768,-0.002 64577,0.00049891,0.00016930,0.00020948,-0.00000486,-0.00186547,0.00137 272,0.00066710,0.00022394,-0.00003828,-0.00000921,-0.02161441,0.157440 37,0.00096307,-0.00553357,0.00160478,-0.00233584,-0.00050055,-0.000133 04,-0.00687788,-0.01359430,-0.03440279,0.01404083,-0.13342796,-0.21453 775,0.00016176,0.00028701,-0.00000913,0.00001150,-0.00002653,0.0000205 8,-0.00000185,-0.00000324,-0.00004136,-0.00283236,-0.00064274,-0.00124 326,0.00026468,-0.00014572,-0.00057595,-0.00009288,0.00012696,0.000285 71,0.00017035,0.00053363,-0.00026801,0.00021455,0.00006992,0.00008294, 0.00012417,0.00118236,-0.00058257,-0.00011887,-0.00005227,0.00011459,0 .00136985,0.00002742,0.00031400,-0.00009270,-0.00007048,0.00017502,-0. 00520567,0.15165847,0.24921377,-0.07805680,0.02477440,-0.09188804,0.00 789919,0.00344329,-0.00556445,0.00663346,0.00412964,0.00039464,-0.0061 8238,0.01636438,-0.01502152,0.00393392,-0.00021978,0.00035805,0.000000 84,-0.00008568,0.00029719,-0.00004532,0.00025138,-0.00065504,-0.000722 96,-0.00012836,0.00018476,0.00005988,-0.00007920,-0.00004070,0.0000214 8,0.00000009,0.00008651,-0.00039115,-0.00025039,-0.00006833,-0.0014565 7,-0.00046541,0.00022385,-0.00072007,-0.00402707,0.00131921,0.00024461 ,0.00029335,-0.00009519,-0.00466380,0.00204753,0.00050320,0.00048248,0 .00009005,-0.00007444,-0.00121948,-0.00038274,0.00045192,0.07379106,0. 03051808,-0.06905804,0.07622845,-0.00329256,0.00702613,-0.01780181,0.0 0393650,-0.00202463,-0.00041331,0.01591400,-0.01544781,0.02507035,0.00 116086,-0.00164869,-0.00133913,0.00006410,0.00017898,-0.00029023,-0.00 009880,0.00012694,-0.00031696,-0.00028394,-0.00011995,0.00000430,0.000 03036,-0.00003308,-0.00001147,0.00001455,-0.00002344,0.00000416,0.0003 8183,0.00003930,0.00056739,-0.00058531,-0.00003634,-0.00044117,-0.0004 5426,-0.00122843,0.00018964,0.00009754,0.00005023,-0.00004165,-0.00154 261,0.00052744,0.00019144,0.00014252,0.00010231,-0.00008557,-0.0002790 5,-0.00058068,0.00037802,-0.04599320,0.08209036,-0.09066310,0.07873405 ,-0.24630411,-0.01212242,-0.00164340,-0.03381554,-0.00197221,-0.001031 11,0.00001509,-0.00608709,0.00727355,-0.00306338,-0.00215355,-0.001762 08,-0.00097310,0.00008154,0.00020064,-0.00055641,0.00003227,-0.0001183 7,0.00030731,0.00032005,-0.00004907,0.00002673,-0.00001472,0.00002762, 0.00001572,-0.00000183,-0.00000157,-0.00003712,0.00011748,0.00011364,0 .00000574,0.00052686,-0.00025952,-0.00014583,0.00089322,0.00100345,0.0 0029095,-0.00012192,0.00000451,0.00017135,0.00095173,-0.00066579,-0.00 043966,-0.00011272,-0.00005279,0.00012129,0.00052840,0.00020046,0.0003 1478,0.11013367,-0.08194127,0.28445589,-0.00157808,0.00501764,0.002057 79,-0.00417805,-0.00125741,-0.00168942,-0.01516085,-0.00924188,-0.0048 7926,0.00292886,-0.00357553,0.00305263,-0.00026406,0.00037966,-0.00026 784,-0.00032922,0.00005672,0.00025144,-0.00000791,0.00012333,0.0000414 1,-0.00108161,0.00079525,-0.00036177,-0.00248106,-0.00222949,0.0035914 6,0.00007113,-0.00028482,-0.00019439,0.00129853,-0.00024849,0.00020903 ,-0.00013786,0.00012800,0.00000227,-0.11166712,0.00745870,-0.08463654, 0.00525186,-0.00333566,0.00255286,-0.02005601,0.02776336,-0.03588019,0 .00318547,0.00202649,-0.00063631,0.00029392,-0.00010083,-0.00029439,0. 00002224,0.00015470,-0.00032341,0.57702013,-0.00080732,0.00612804,0.00 311260,-0.00346305,-0.00370948,-0.00237578,-0.00998069,-0.00387210,-0. 00706851,0.00305682,-0.00699320,0.00475330,0.00066905,0.00048455,-0.00 014269,0.00085738,0.00032396,0.00003684,0.00000223,-0.00021808,-0.0002 0947,-0.00019101,0.00015862,0.00012704,-0.00268563,0.00054500,0.001402 42,-0.00007002,0.00006463,0.00001261,-0.00162887,-0.00020071,-0.000803 36,0.00047494,0.00016280,0.00026122,0.00301599,-0.04573403,0.00959749, -0.00535413,0.00317159,-0.01336780,0.03710886,-0.02730228,0.03488286,0 .00232936,-0.00370761,-0.00263685,0.00023065,0.00028595,0.00016253,0.0 0041620,-0.00001505,-0.00012349,-0.43740485,0.84573683,0.00518462,-0.0 0941120,-0.00466515,0.01401436,0.00771098,0.00662452,-0.00359328,-0.00 509433,0.00781105,-0.00459249,0.00463256,-0.00643726,-0.00186410,-0.00 074488,0.00015132,0.00045604,0.00017129,0.00004465,-0.00009096,0.00001 993,0.00026988,0.00010190,0.00064146,0.00049274,0.00321895,0.00109983, -0.00068654,-0.00000158,-0.00057609,-0.00043510,0.00145417,-0.00046472 ,-0.00011507,-0.00098072,0.00033927,0.00009244,-0.06348982,-0.00851097 ,-0.21891994,-0.01103798,-0.00396781,-0.02666545,-0.05395338,0.0425586 0,-0.03033839,-0.00010680,-0.00045233,-0.00213750,-0.00041237,-0.00036 135,0.00006993,-0.00086450,0.00001525,-0.00079908,0.37852071,-0.245165 18,0.67596238,-0.00361627,0.00912431,0.00469635,-0.01690377,-0.0089206 8,-0.00896564,-0.00685185,-0.00255465,-0.00339410,0.00506654,-0.006274 87,0.00506651,-0.00006815,-0.00103571,-0.00003938,-0.00344349,-0.00188 141,0.00345986,-0.00007570,0.00004378,-0.00009890,0.00081100,-0.000095 88,-0.00023215,0.00047274,0.00017849,0.00019255,-0.00006042,0.00004014 ,-0.00016037,0.00034612,0.00016530,0.00019936,-0.00051784,-0.00027704, -0.00048008,0.00716895,0.01901571,0.00403187,0.00136355,0.00363680,-0. 00269919,-0.06238452,-0.03528415,-0.03334016,0.00073624,-0.00134015,-0 .00702184,0.00032434,0.00021198,-0.00026402,0.00038629,0.00018055,-0.0 0006573,-0.02467895,0.07606101,0.02948396,0.30354917,0.00162581,-0.001 68891,-0.00110869,-0.00791869,-0.00101685,0.00127983,0.00210931,-0.000 81526,0.00121359,-0.00085040,0.00050990,-0.00104404,0.00002765,-0.0009 4618,-0.00018448,-0.00148721,0.00154597,0.00154958,-0.00017989,0.00025 609,-0.00025439,-0.00060983,-0.00060274,-0.00006219,-0.00058282,-0.000 45862,0.00020016,0.00015751,-0.00013664,0.00022330,-0.00029373,-0.0004 4447,-0.00011465,0.00125941,0.00184633,0.00050256,0.00802135,-0.068517 44,-0.04481986,0.00352574,-0.00152229,0.00129670,-0.02937378,-0.106357 63,-0.08729113,-0.00044360,0.00868145,0.00609375,-0.00010443,-0.000382 13,-0.00023042,-0.00019236,0.00017360,-0.00035531,0.05179879,-0.124670 86,-0.00464515,-0.23629890,1.21247060,0.00063393,-0.00654311,-0.005196 36,-0.00673324,0.00097587,0.00672186,0.01393419,0.00680457,0.00640860, -0.00333635,0.00897302,-0.00569535,0.00052775,-0.00021018,0.00058455,0 .00293846,0.00143039,-0.00072585,-0.00040670,0.00028052,-0.00048010,-0 .00165990,-0.00089444,0.00016290,0.00052068,0.00031889,0.00002580,-0.0 0008111,-0.00003134,0.00024112,-0.00031330,-0.00090260,0.00021659,0.00 039390,0.00117010,-0.00034573,-0.00022331,-0.06309630,-0.01635223,-0.0 0064687,0.00033758,-0.00250001,-0.03462743,-0.05975304,-0.20759961,-0. 00851326,-0.01046409,-0.02765994,-0.00046334,-0.00072149,-0.00073488,- 0.00050313,-0.00009499,0.00008895,0.00475175,0.05127337,0.04799022,0.0 5862841,0.37027763,0.58266192,-0.00009351,0.00013636,0.00025172,-0.000 13666,-0.00034589,-0.00049922,0.00047946,0.00124982,-0.00076953,-0.000 13326,-0.00024155,0.00012589,-0.00010309,-0.00000612,0.00002291,0.0001 1795,0.00000344,-0.00008310,0.00003899,-0.00005249,-0.00003586,-0.0012 0813,-0.00041711,-0.00015866,-0.00092728,-0.00013080,0.00019561,0.0000 3420,0.00009041,0.00002887,-0.00016437,0.00032680,0.00014685,0.0001066 0,-0.00010908,0.00003969,-0.01074659,0.02255269,-0.02848948,-0.0010635 0,0.00102583,-0.00060121,-0.00009401,-0.00108240,-0.00370501,-0.000887 73,0.00019218,0.00045353,0.00001039,0.00015139,0.00014394,0.00014969,- 0.00003021,0.00013379,-0.35876616,0.35316263,-0.27056700,0.00853450,-0 .00385342,0.00645862,0.38135635,0.00062012,-0.00262119,-0.00149041,0.0 0233351,0.00181202,0.00152910,0.00083227,-0.00042368,0.00265136,-0.001 25250,0.00264521,-0.00199108,-0.00035828,-0.00017137,0.00004856,-0.000 30126,-0.00008292,0.00002014,-0.00002457,0.00010300,0.00010535,-0.0002 4972,0.00044773,-0.00013225,0.00096067,-0.00049567,0.00007819,0.000046 37,-0.00014339,-0.00007161,0.00129621,-0.00016667,0.00052536,-0.000237 34,0.00002559,-0.00010201,0.01840652,-0.00637173,0.01475554,0.00026650 ,-0.00082273,0.00004822,-0.00308442,0.00398756,0.00221177,0.00028088,0 .00039377,0.00013503,-0.00009230,-0.00020476,-0.00011147,-0.00026191,0 .00002799,-0.00008735,0.36258129,-0.46933039,0.32445263,-0.01179399,0. 00756463,-0.02099921,-0.43153977,0.57492620,-0.00127393,0.00269945,0.0 0157518,-0.00282222,-0.00168199,-0.00195876,-0.00092505,0.00039754,-0. 00266491,0.00124057,-0.00189402,0.00198088,0.00038338,0.00026510,0.000 06743,0.00002041,-0.00002921,-0.00008941,0.00005235,-0.00007922,-0.000 05840,0.00025068,-0.00010924,0.00019893,-0.00084683,0.00017901,-0.0004 3117,-0.00000916,0.00015723,0.00010548,-0.00017809,0.00034741,-0.00010 925,0.00015826,-0.00018213,0.00006527,-0.03643624,0.02993205,-0.025491 21,-0.00042247,0.00018076,0.00041783,0.00245102,-0.00326801,-0.0045530 2,-0.00046079,0.00063739,0.00063363,0.00020707,0.00019895,0.00007265,0 .00032315,0.00000988,0.00017358,-0.26047408,0.30374468,-0.28070667,-0. 00136901,-0.00364286,-0.00096557,0.29881520,-0.33670682,0.29231460,0.0 0147813,-0.00264691,-0.00127497,0.00396769,0.00203232,0.00186616,0.000 79424,-0.00023677,0.00102994,-0.00145776,0.00079923,-0.00136158,-0.001 43285,-0.00034726,-0.00004411,0.00009495,0.00004021,0.00012907,0.00000 952,-0.00008918,-0.00000208,-0.00079393,-0.00055209,0.00007493,-0.0003 7147,0.00028612,0.00008431,-0.00001759,-0.00002404,-0.00000626,-0.0002 0905,0.00000261,-0.00025348,-0.00004432,0.00008249,0.00009845,0.013059 04,-0.00944322,-0.01694199,-0.00089795,0.00069248,-0.00084940,-0.01415 723,0.01052525,-0.04632748,-0.00012193,-0.00283377,-0.00220785,-0.0000 7931,0.00003147,0.00018452,-0.00006137,-0.00002215,-0.00007724,-0.0508 6007,-0.00931376,-0.00958193,-0.12740601,0.05340773,-0.10258883,-0.014 56089,0.05771279,0.00030017,0.20588413,-0.00156424,-0.00007090,-0.0003 9940,-0.00294712,-0.00056786,-0.00043234,0.00442625,0.00277710,0.00143 716,-0.00012360,0.00266905,-0.00096346,-0.00001649,-0.00003625,0.00011 440,-0.00015063,-0.00062396,0.00005317,-0.00003801,0.00007348,-0.00000 171,-0.00084873,-0.00069729,-0.00005543,0.00037566,-0.00019224,0.00007 907,-0.00006260,0.00010760,-0.00000617,0.00020690,-0.00007991,0.000350 53,-0.00010076,-0.00032952,-0.00038511,-0.00973660,-0.02524228,-0.0469 9706,-0.00223021,0.00135140,-0.00272352,0.01104405,0.00978433,0.009222 17,0.00006947,0.00049232,0.00075472,0.00001349,-0.00006842,-0.00024102 ,0.00002174,-0.00005259,0.00031791,-0.00204286,-0.18920042,-0.11831151 ,0.04614524,-0.08295343,0.06001382,0.05580785,-0.10361748,0.00899312,- 0.15452758,0.49189432,-0.00068670,0.00093842,0.00089788,-0.00029729,-0 .00057912,-0.00167713,-0.00103772,-0.00042317,-0.00184577,0.00017046,- 0.00129492,0.00109109,0.00018792,0.00016899,0.00012481,-0.00065214,-0. 00001006,-0.00027666,0.00010420,-0.00001407,0.00009175,0.00030179,0.00 010803,0.00014550,-0.00047711,-0.00049540,-0.00024504,0.00005717,0.000 08664,0.00008454,-0.00005281,0.00024472,-0.00001135,0.00016692,-0.0001 5196,0.00007438,-0.01773159,-0.04132627,-0.05501065,-0.00266669,0.0012 2158,-0.00202758,-0.04248271,0.00499735,-0.06280792,-0.00065429,-0.003 31569,-0.00194449,0.00020161,0.00017618,0.00012215,0.00025282,0.000065 80,0.00008874,-0.00163137,-0.13604026,-0.16366304,-0.11041270,0.077802 70,-0.19334408,-0.00190183,0.01300961,0.01852184,0.17899010,0.07629521 ,0.44303136,0.00091842,-0.00230171,-0.00124916,0.00087476,0.00070007,0 .00169173,0.00211655,0.00076740,0.00101246,-0.00123782,0.00155479,-0.0 0135179,-0.00053909,-0.00083128,-0.00014644,-0.00025163,0.00047763,0.0 0013905,-0.00000886,0.00007838,-0.00005361,-0.00035020,-0.00018002,0.0 0005004,-0.00014523,-0.00008861,-0.00002993,0.00003733,-0.00002204,0.0 0006730,-0.00010598,-0.00007868,-0.00005434,0.00058985,0.00072140,0.00 045473,0.00037248,-0.00364500,0.00007957,0.00007670,-0.00044711,0.0004 1741,0.01222031,0.00187513,-0.00479502,-0.00025676,-0.00039089,-0.0003 3862,-0.00007872,-0.00009712,0.00001491,-0.00010509,-0.00001310,-0.000 00329,0.00117796,-0.00648208,-0.01129508,-0.08275011,0.16025611,0.0713 0664,-0.00194677,0.00385653,0.00101526,-0.01281726,0.05627741,0.000250 99,0.08220626,-0.00115937,0.00212354,0.00126825,0.00096840,-0.00130893 ,-0.00237791,-0.00235530,-0.00065902,-0.00164753,0.00113164,-0.0016072 0,0.00159016,-0.00094676,-0.00019273,-0.00004767,-0.00072761,-0.001233 62,0.00015941,0.00013069,-0.00010454,0.00010102,0.00022514,0.00006250, 0.00000104,0.00022302,0.00017464,-0.00009671,-0.00004968,0.00009918,-0 .00011657,0.00005884,0.00028142,0.00007221,-0.00028801,-0.00101522,-0. 00012300,-0.00122919,0.00340949,-0.00531731,-0.00061673,-0.00065171,0. 00038866,0.00589026,-0.03839996,-0.02956923,0.00039137,-0.00168323,-0. 00022028,0.00016093,0.00029175,0.00015410,0.00025376,-0.00007490,0.000 21496,0.00143790,0.01789079,0.01605854,0.15095810,-0.84253478,-0.33813 885,0.00310882,-0.00748116,-0.00014604,0.05442284,-0.10541626,0.008534 82,-0.21199018,0.97802876,-0.00060122,0.00200900,0.00145058,-0.0001923 3,-0.00109405,-0.00217564,-0.00259348,-0.00125049,-0.00174111,0.000984 58,-0.00221529,0.00170705,0.00014826,0.00026364,0.00016879,-0.00030452 ,-0.00064720,-0.00037214,0.00009404,-0.00007609,0.00010993,0.00040013, 0.00012124,0.00008045,-0.00003993,-0.00000316,-0.00008418,-0.00001657, 0.00007017,-0.00005307,-0.00005727,0.00020735,0.00002186,0.00023154,-0 .00020581,-0.00001463,-0.00053922,0.00279035,-0.00444239,0.00024398,-0 .00063016,0.00071475,0.00143930,-0.04555598,-0.01642972,-0.00021614,-0 .00020966,0.00047132,0.00018024,0.00022537,0.00013828,0.00024605,0.000 05291,0.00005859,-0.00376193,-0.00143472,-0.00393533,0.06278318,-0.316 68501,-0.18349924,-0.00000650,0.00212409,0.00089892,-0.00123913,0.0128 8565,0.01857536,-0.05718085,0.34925538,0.18835026||-0.00000595,0.00001 124,-0.00000127,-0.00000513,0.00001831,0.00000663,0.00000984,0.0000111 5,-0.00000225,0.00000783,-0.00002786,0.00000705,0.00000164,-0.00000265 ,-0.00000325,-0.00000216,-0.00000182,0.00000097,0.00000055,0.00000068, 0.00000196,-0.00000237,-0.00000177,-0.00000252,-0.00000043,0.00000020, -0.00000037,-0.00000024,0.00000015,-0.00000152,-0.00000668,-0.00000477 ,0.00000178,-0.00000656,-0.00000204,-0.00000287,-0.00000218,0.00000506 ,0.00000602,0.00000131,0.00000466,-0.00000467,-0.00000006,-0.00000137, -0.00000419,0.00000477,-0.00000239,0.00000200,0.00000203,0.00000051,-0 .00000038,-0.00000023,0.00000075,0.00000007,-0.00000221,-0.00000940,0. 00000334,0.00000647,-0.00000351,-0.00000307,0.00000143,0.00000462,-0.0 0000318,-0.00000052,-0.00000066,-0.00000142,-0.00000119,0.00000092,0.0 0000114|||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 21:20:02 2013.