Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5384. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Dec-2015 ****************************************** %chk=D:\Transition states\EXO QST2 AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(qst2,noeigen) freq am1 geom=connectivity integral=grid=ultrafin e ---------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55235 -4.53262 3.03499 C -1.15023 -5.69502 2.93591 C -2.44854 -5.73231 2.29252 C -3.13453 -4.59632 2.06556 C -2.61766 -3.26547 2.46856 C -1.12786 -3.22181 2.76964 H 0.43597 -4.48279 3.51598 H -0.69498 -6.656 3.21642 H -2.84597 -6.71752 2.00816 H -4.12413 -4.60335 1.58465 H -2.8479 -2.51549 1.66445 H -0.94245 -2.46267 3.57674 H -0.57299 -2.86535 1.85689 H -3.19261 -2.94619 3.38264 O -1.42962 -2.44109 1.24409 C -2.02178 -4.70599 0.92111 C -0.72186 -4.68089 1.45092 H -2.64678 -5.54409 0.611 H -0.04008 -5.50125 1.67761 C -0.35004 -3.2585 1.63433 O 0.63606 -2.69901 2.07533 C -2.45225 -3.287 0.77019 O -3.47573 -2.75471 0.38411 Add virtual bond connecting atoms C20 and H13 Dist= 9.52D-01. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.12418 -1.28842 -0.03459 C -2.3441 -0.6696 -0.66034 C -2.34241 0.67444 -0.65989 C -1.12208 1.29045 -0.03159 C -1.02637 0.76176 1.40648 C -1.02823 -0.76357 1.40527 H -1.15263 -2.40611 -0.05015 H -3.13548 -1.3126 -1.05438 H -3.13227 1.31989 -1.05296 H -1.14921 2.40816 -0.04439 H -0.08947 1.15046 1.88271 H -1.89649 -1.15237 1.99466 H -0.09259 -1.15533 1.88198 H -1.89336 1.1514 1.99728 O 2.14611 -0.00178 0.1335 C 0.0883 0.77549 -0.82512 C 0.08729 -0.77387 -0.82695 H 0.0569 1.18335 -1.86883 H 0.05619 -1.17905 -1.87169 C 1.41016 -1.14368 -0.19781 O 1.94649 -2.21035 0.05276 C 1.41252 1.14228 -0.19661 O 1.95277 2.20718 0.05283 Iteration 1 RMS(Cart)= 0.09324382 RMS(Int)= 0.68154500 Iteration 2 RMS(Cart)= 0.08114141 RMS(Int)= 0.66412555 Iteration 3 RMS(Cart)= 0.04543078 RMS(Int)= 0.65764441 Iteration 4 RMS(Cart)= 0.02845866 RMS(Int)= 0.65430428 Iteration 5 RMS(Cart)= 0.02286784 RMS(Int)= 0.65248756 Iteration 6 RMS(Cart)= 0.01901140 RMS(Int)= 0.65161049 Iteration 7 RMS(Cart)= 0.01589691 RMS(Int)= 0.65130483 Iteration 8 RMS(Cart)= 0.00209379 RMS(Int)= 0.65123152 Iteration 9 RMS(Cart)= 0.00016156 RMS(Int)= 0.65118686 Iteration 10 RMS(Cart)= 0.00007771 RMS(Int)= 0.65115768 Iteration 11 RMS(Cart)= 0.00005977 RMS(Int)= 0.65113672 Iteration 12 RMS(Cart)= 0.00004761 RMS(Int)= 0.65112073 Iteration 13 RMS(Cart)= 0.00003806 RMS(Int)= 0.65110819 Iteration 14 RMS(Cart)= 0.00003041 RMS(Int)= 0.65109825 Iteration 15 RMS(Cart)= 0.00002429 RMS(Int)= 0.65109033 Iteration 16 RMS(Cart)= 0.00001939 RMS(Int)= 0.65108402 Iteration 17 RMS(Cart)= 0.00001549 RMS(Int)= 0.65107899 Iteration 18 RMS(Cart)= 0.00001236 RMS(Int)= 0.65107496 Iteration 19 RMS(Cart)= 0.00000987 RMS(Int)= 0.65107175 Iteration 20 RMS(Cart)= 0.00000788 RMS(Int)= 0.65106919 Iteration 21 RMS(Cart)= 0.00000629 RMS(Int)= 0.65106715 Iteration 22 RMS(Cart)= 0.00000502 RMS(Int)= 0.65106551 Iteration 23 RMS(Cart)= 0.00000401 RMS(Int)= 0.65106421 Iteration 24 RMS(Cart)= 0.00000320 RMS(Int)= 0.65106317 Iteration 25 RMS(Cart)= 0.00000256 RMS(Int)= 0.65106234 Iteration 26 RMS(Cart)= 0.00000204 RMS(Int)= 0.65106167 Iteration 27 RMS(Cart)= 0.00000163 RMS(Int)= 0.65106114 Iteration 28 RMS(Cart)= 0.00000130 RMS(Int)= 0.65106072 Iteration 29 RMS(Cart)= 0.00000104 RMS(Int)= 0.65106038 Iteration 30 RMS(Cart)= 0.00000083 RMS(Int)= 0.65106011 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.65105990 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.65105973 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.65105959 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.65105948 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.65105939 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.65105932 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.65105927 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.65105922 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.65105919 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4772 2.6681 0.1827 0.1909 1.0449 2 2.7514 2.8891 0.0752 0.1377 1.8321 3 2.0792 2.0961 0.0169 0.0169 1.0000 4 3.0236 2.9436 -0.0602 -0.0800 1.3286 5 2.7391 2.6480 -0.0996 -0.0911 0.9147 6 2.0782 2.0720 -0.0062 -0.0062 7 2.5442 2.6893 0.1494 0.1451 0.9710 8 2.0782 2.0720 -0.0062 -0.0062 9 2.8034 2.8345 0.0488 0.0311 0.6379 10 2.0792 2.0961 0.0168 0.0168 1.0000 11 3.0236 2.9939 -0.0603 -0.0297 0.4924 12 2.8734 2.8424 0.0045 -0.0310 13 2.1230 2.1203 -0.0027 -0.0027 14 2.1280 2.1214 -0.0065 -0.0065 15 2.1230 2.1189 -0.0041 -0.0041 16 2.1280 2.1636 -0.0050 0.0356 17 0.9520 2.8604 1.9484 1.9084 0.9795 18 2.6631 2.6789 -0.0103 0.0159 -1.5397 19 2.6631 2.6523 -0.0101 -0.0107 1.0634 20 2.6531 2.8045 0.1374 0.1514 1.1019 21 2.0608 2.0896 0.0288 0.0288 1.0000 22 2.8166 2.8093 0.0194 -0.0073 -0.3777 23 2.0608 2.0896 0.0288 0.0288 1.0000 24 2.7998 2.7909 0.0276 -0.0089 -0.3216 25 2.2989 2.3021 0.0032 0.0032 26 2.2989 2.3021 0.0032 0.0032 27 2.2196 2.1128 -0.1720 -0.1068 0.6209 28 2.0747 2.0850 -0.0545 0.0103 -0.1882 29 1.3640 1.5728 0.2490 0.2088 0.8385 30 1.9757 1.9183 -0.0203 -0.0575 2.8289 31 1.4315 1.6692 0.2325 0.2377 1.0225 32 2.1319 2.0279 -0.1030 -0.1041 1.0099 33 2.0543 2.0464 -0.0304 -0.0079 0.2602 34 2.1734 2.1169 -0.0423 -0.0564 1.3333 35 2.0505 2.1165 0.0752 0.0660 0.8771 36 2.1054 2.0517 -0.0557 -0.0537 0.9630 37 2.0505 2.1283 0.0753 0.0777 1.0322 38 2.1272 2.1024 -0.0196 -0.0248 1.2650 39 2.1337 2.0880 -0.1287 -0.0457 0.3549 40 2.1254 2.1544 -0.0798 0.0291 -0.3647 41 1.2749 1.5108 0.2930 0.2360 0.8052 42 2.0240 1.9440 -0.0443 -0.0800 1.8038 43 1.5843 1.7518 0.1558 0.1675 1.0756 44 1.8886 1.8737 0.0190 -0.0149 -0.7821 45 2.0053 1.9951 -0.0419 -0.0102 0.2436 46 1.9103 1.9083 -0.0012 -0.0020 47 1.8723 1.8931 0.0154 0.0208 1.3472 48 1.9001 1.8536 0.0132 -0.0465 -3.5212 49 1.9086 1.9050 0.0086 -0.0036 50 1.8620 1.9073 0.0081 0.0454 51 1.9796 1.9575 -0.0296 -0.0221 0.7492 52 1.9957 1.9309 -0.0461 -0.0647 1.4054 53 1.8110 1.9080 0.0488 0.0969 1.9849 54 1.9001 1.9138 0.0131 0.0137 1.0510 55 1.9086 1.8954 0.0089 -0.0132 56 1.8620 1.8551 0.0079 -0.0069 57 1.9061 1.8455 -0.0961 -0.0607 0.6309 58 1.8764 1.9372 0.0186 0.0608 3.2801 59 1.9528 1.9551 -0.0200 0.0023 -0.1150 60 1.4278 1.6149 0.2433 0.1871 0.7691 61 1.3759 1.6364 0.3001 0.2605 0.8680 62 2.2806 2.1920 -0.1693 -0.0887 0.5236 63 1.8636 1.8375 -0.0232 -0.0260 1.1197 64 2.1381 2.1168 -0.1189 -0.0212 0.1786 65 2.0639 1.9906 -0.0758 -0.0732 0.9659 66 1.3671 1.6440 0.2741 0.2770 1.0104 67 1.3304 1.5845 0.3225 0.2541 0.7879 68 2.2703 2.1423 -0.1642 -0.1280 0.7795 69 1.8715 1.8796 -0.0273 0.0080 -0.2946 70 2.1408 2.1156 -0.1200 -0.0251 0.2093 71 0.8375 1.2618 0.4268 0.4243 0.9943 72 2.3362 1.8652 -0.4702 -0.4710 1.0016 73 1.4098 1.4745 0.1241 0.0648 0.5219 74 1.9075 1.8724 0.0156 -0.0351 -2.2496 75 2.0427 2.0591 -0.0115 0.0164 -1.4244 76 2.3321 2.3491 -0.0037 0.0170 77 1.9048 1.8980 0.0167 -0.0068 -0.4065 78 2.0427 2.0606 -0.0118 0.0179 -1.5211 79 2.3346 2.3038 -0.0045 -0.0308 80 0.1904 0.6580 0.4080 0.4676 1.1460 81 -3.0615 -2.5709 0.4686 0.4906 1.0470 82 -3.1369 -3.1326 -0.0018 0.0043 83 -0.1056 -0.0783 0.0588 0.0273 0.4643 84 -1.0365 -1.0289 0.0058 0.0075 85 1.9949 2.0254 0.0663 0.0305 0.4601 86 0.0997 -0.4429 -0.5306 -0.5426 1.0227 87 2.2927 1.6999 -0.5695 -0.5928 1.0409 88 -1.9694 -2.5462 -0.5554 -0.5767 1.0384 89 -2.8650 -2.9905 -0.1258 -0.1255 0.9972 90 -0.6721 -0.8477 -0.1647 -0.1756 1.0662 91 1.3490 1.1894 -0.1506 -0.1596 1.0593 92 1.2952 1.1897 -0.1240 -0.1055 0.8505 93 -2.7951 -2.9507 -0.1629 -0.1556 0.9552 94 -0.7739 -0.9135 -0.1488 -0.1396 0.9379 95 1.1279 1.0571 -0.0765 -0.0708 0.9266 96 -1.1314 -1.1910 -0.0153 -0.0597 3.9106 97 2.9149 2.9737 0.0397 0.0588 1.4821 98 -1.1543 -1.0589 0.0559 0.0953 1.7050 99 2.8696 2.9762 0.1171 0.1065 0.9096 100 0.6327 0.8577 0.1720 0.2250 1.3077 101 -3.1167 -3.0741 3.1162 0.0427 0.0137 102 0.9072 0.9611 0.0358 0.0539 1.5025 103 -1.3297 -1.1574 0.0908 0.1723 1.8984 104 -0.2403 -0.1599 0.1193 0.0804 0.6742 105 2.9084 2.9400 -3.0189 0.0316 -0.0105 106 3.0036 3.0689 0.0623 0.0653 1.0486 107 -0.1308 -0.1144 0.0657 0.0165 0.2504 108 -0.0130 -0.5146 -0.4951 -0.5017 1.0132 109 -3.1345 3.1253 -0.0029 6.2598 110 1.3812 1.2304 -0.1770 -0.1508 0.8520 111 3.1212 2.6680 -0.4979 -0.4531 0.9101 112 -0.0004 0.0248 -0.0057 0.0252 113 -1.7678 -1.8701 -0.1798 -0.1023 0.5690 114 0.2995 0.6907 0.3300 0.3912 1.1856 115 2.4431 2.7656 0.3177 0.3225 1.0152 116 -1.8263 -1.4391 0.3353 0.3872 1.1549 117 -2.8611 -2.8936 2.9882 -0.0325 -0.0109 118 -0.7175 -0.8187 -0.1657 -0.1012 0.6107 119 1.2964 1.2598 -0.1481 -0.0365 0.2466 120 -0.9283 -0.9142 -0.0599 0.0141 -0.2360 121 1.2153 1.1607 -0.0721 -0.0546 0.7564 122 -3.0540 -3.0439 3.0870 0.0101 0.0033 123 -1.0886 -1.0546 0.0567 0.0340 0.5989 124 1.1921 1.2188 -0.0152 0.0268 -1.7562 125 -2.8994 -2.9422 -0.0479 -0.0428 0.8931 126 1.0691 1.0312 -0.0135 -0.0379 2.8084 127 -2.9334 -2.9785 -0.0854 -0.0451 0.5281 128 -0.7417 -0.8564 -0.1181 -0.1147 0.9708 129 3.1240 3.0638 -3.1199 -0.0602 0.0193 130 -0.8785 -0.9459 -0.0502 -0.0674 1.3421 131 1.3132 1.1762 -0.0829 -0.1370 1.6518 132 -0.3288 -0.2047 0.1648 0.1241 0.7530 133 -2.5718 -2.3572 0.2355 0.2147 0.9115 134 1.6832 1.9058 0.2129 0.2226 1.0458 135 -2.4778 -2.3103 0.1854 0.1676 0.9039 136 1.5623 1.8204 0.2561 0.2581 1.0080 137 -0.4659 -0.1998 0.2335 0.2661 1.1398 138 1.7772 1.9186 0.1626 0.1414 0.8695 139 -0.4659 -0.2339 0.2333 0.2320 0.9941 140 -2.4940 -2.2541 0.2107 0.2399 1.1388 141 0.3033 0.4517 0.1498 0.1483 0.9902 142 -1.8141 -1.6891 0.1509 0.1250 0.8284 143 2.4168 2.5363 0.1257 0.1194 0.9500 144 1.9365 1.9974 -0.0607 0.0610 -1.0039 145 0.6173 0.1956 -0.3635 -0.4218 1.1604 146 -1.9030 -2.1616 -0.2642 -0.2586 0.9789 147 -2.3487 -1.7925 0.4708 0.5562 1.1813 148 -0.0400 -0.0001 0.0309 0.0399 1.2893 149 -3.1412 -3.0755 0.0036 0.0657 150 0.0431 0.0053 -0.0320 -0.0377 1.1777 151 -3.1412 2.9554 3.1388 6.0965 1.9423 152 -0.0146 -0.0180 0.0074 -0.0034 153 1.7088 1.9451 0.2062 0.2363 1.1464 154 -1.4688 -1.7476 -0.3244 -0.2788 0.8595 155 -1.7286 -1.9442 -0.1958 -0.2156 1.1012 156 -0.0052 0.0189 0.0030 0.0241 157 3.1004 2.6094 -0.5276 -0.4910 0.9307 158 1.4591 1.7376 0.3299 0.2785 0.8442 159 -3.1007 -2.5824 0.5287 0.5182 0.9802 160 0.0049 0.0080 -0.0019 0.0031 161 1.8851 1.9823 0.1014 0.0972 0.9588 162 -1.2040 -0.9313 0.0653 0.2727 4.1764 163 -0.0298 -0.0082 0.0208 0.0216 1.0423 164 -3.1189 -2.9217 3.1263 0.1971 0.0631 165 -3.1300 -2.6384 0.5344 0.4916 0.9199 166 0.0642 0.7313 0.4983 0.6671 1.3386 167 -1.9985 -2.0229 -0.0452 -0.0244 0.5400 168 1.0933 1.0365 -0.0115 -0.0568 4.9297 169 0.8884 1.3249 0.3655 0.4365 1.1943 170 0.0215 -0.0051 -0.0176 -0.0266 1.5076 171 3.1133 3.0543 -3.1256 -0.0590 0.0189 172 -2.2858 -2.3577 -0.1526 -0.0719 0.4710 173 3.1304 2.5955 -0.5357 -0.5349 0.9986 174 -0.0610 -0.6283 -0.5020 -0.5673 1.1301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4119 1.3109 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 1.5289 1.456 1.5355 estimate D2E/DX2 ! ! R3 R(1,7) 1.1092 1.1003 1.1182 estimate D2E/DX2 ! ! R4 R(1,17) 1.5577 1.6 1.5363 estimate D2E/DX2 ! ! R5 R(2,3) 1.4013 1.4495 1.344 estimate D2E/DX2 ! ! R6 R(2,8) 1.0964 1.0997 1.0932 estimate D2E/DX2 ! ! R7 R(3,4) 1.4231 1.3463 1.5045 estimate D2E/DX2 ! ! R8 R(3,9) 1.0964 1.0997 1.0932 estimate D2E/DX2 ! ! R9 R(4,5) 1.5 1.4835 1.5352 estimate D2E/DX2 ! ! R10 R(4,10) 1.1092 1.1003 1.1181 estimate D2E/DX2 ! ! R11 R(4,16) 1.5843 1.6 1.5362 estimate D2E/DX2 ! ! R12 R(5,6) 1.5041 1.5205 1.5253 estimate D2E/DX2 ! ! R13 R(5,11) 1.122 1.1234 1.1206 estimate D2E/DX2 ! ! R14 R(5,14) 1.1226 1.1261 1.1192 estimate D2E/DX2 ! ! R15 R(6,12) 1.1213 1.1234 1.1191 estimate D2E/DX2 ! ! R16 R(6,13) 1.1449 1.1261 1.1208 estimate D2E/DX2 ! ! R17 R(13,20) 1.5137 0.5038 2.5659 estimate D2E/DX2 ! ! R18 R(15,20) 1.4176 1.4092 1.3983 estimate D2E/DX2 ! ! R19 R(15,22) 1.4036 1.4092 1.3986 estimate D2E/DX2 ! ! R20 R(16,17) 1.4841 1.404 1.5494 estimate D2E/DX2 ! ! R21 R(16,18) 1.1058 1.0905 1.121 estimate D2E/DX2 ! ! R22 R(16,22) 1.4866 1.4905 1.511 estimate D2E/DX2 ! ! R23 R(17,19) 1.1057 1.0905 1.121 estimate D2E/DX2 ! ! R24 R(17,20) 1.4769 1.4816 1.5108 estimate D2E/DX2 ! ! R25 R(20,21) 1.2182 1.2165 1.2199 estimate D2E/DX2 ! ! R26 R(22,23) 1.2182 1.2165 1.2199 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.0563 127.1755 107.4659 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.4611 118.8735 112.6302 estimate D2E/DX2 ! ! A3 A(2,1,17) 90.1156 78.1517 106.6893 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.9078 113.2009 110.8728 estimate D2E/DX2 ! ! A5 A(6,1,17) 95.6359 82.0165 108.6553 estimate D2E/DX2 ! ! A6 A(7,1,17) 116.1896 122.1513 110.3451 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.2498 117.7031 114.2189 estimate D2E/DX2 ! ! A8 A(1,2,8) 121.2917 124.5249 119.6751 estimate D2E/DX2 ! ! A9 A(3,2,8) 121.2645 117.4854 126.1027 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.5557 120.6316 114.2433 estimate D2E/DX2 ! ! A11 A(2,3,9) 121.9398 117.4854 126.1163 estimate D2E/DX2 ! ! A12 A(4,3,9) 120.461 121.8817 119.6356 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.634 122.2511 107.5039 estimate D2E/DX2 ! ! A14 A(3,4,10) 123.4407 121.774 112.6347 estimate D2E/DX2 ! ! A15 A(3,4,16) 86.5649 73.0454 106.6261 estimate D2E/DX2 ! ! A16 A(5,4,10) 111.3836 115.9657 110.8851 estimate D2E/DX2 ! ! A17 A(5,4,16) 100.3718 90.7729 108.6212 estimate D2E/DX2 ! ! A18 A(10,4,16) 107.355 108.2063 110.3833 estimate D2E/DX2 ! ! A19 A(4,5,6) 114.3083 114.8928 110.0944 estimate D2E/DX2 ! ! A20 A(4,5,11) 109.3396 109.4534 109.3164 estimate D2E/DX2 ! ! A21 A(4,5,14) 108.4677 107.277 109.0446 estimate D2E/DX2 ! ! A22 A(6,5,11) 106.2014 108.866 110.3795 estimate D2E/DX2 ! ! A23 A(6,5,14) 109.149 109.353 110.342 estimate D2E/DX2 ! ! A24 A(11,5,14) 109.2829 106.6839 107.613 estimate D2E/DX2 ! ! A25 A(1,6,5) 112.1546 113.4232 110.0366 estimate D2E/DX2 ! ! A26 A(1,6,12) 110.6334 114.3427 109.0639 estimate D2E/DX2 ! ! A27 A(1,6,13) 109.3192 103.7654 109.3614 estimate D2E/DX2 ! ! A28 A(5,6,12) 109.652 108.866 110.3617 estimate D2E/DX2 ! ! A29 A(5,6,13) 108.5989 109.353 110.3764 estimate D2E/DX2 ! ! A30 A(12,6,13) 106.2898 106.6839 107.5918 estimate D2E/DX2 ! ! A31 A(6,13,20) 105.7382 109.2138 98.1965 estimate D2E/DX2 ! ! A32 A(20,15,22) 110.9955 107.5091 109.6349 estimate D2E/DX2 ! ! A33 A(4,16,17) 112.0192 111.8872 109.5915 estimate D2E/DX2 ! ! A34 A(4,16,18) 92.5289 81.8065 109.688 estimate D2E/DX2 ! ! A35 A(4,16,22) 93.757 78.8321 113.2212 estimate D2E/DX2 ! ! A36 A(17,16,18) 125.5905 130.6703 111.2667 estimate D2E/DX2 ! ! A37 A(17,16,22) 105.2835 106.7738 104.1118 estimate D2E/DX2 ! ! A38 A(18,16,22) 121.2864 122.5035 108.8748 estimate D2E/DX2 ! ! A39 A(1,17,16) 114.0556 118.2524 109.5622 estimate D2E/DX2 ! ! A40 A(1,17,19) 94.1961 78.3268 109.739 estimate D2E/DX2 ! ! A41 A(1,17,20) 90.7858 76.2246 113.1851 estimate D2E/DX2 ! ! A42 A(16,17,19) 122.744 130.0799 111.2586 estimate D2E/DX2 ! ! A43 A(16,17,20) 107.6925 107.2319 104.1053 estimate D2E/DX2 ! ! A44 A(19,17,20) 121.2168 122.6561 108.9001 estimate D2E/DX2 ! ! A45 A(13,20,15) 72.2951 47.9841 96.8866 estimate D2E/DX2 ! ! A46 A(13,20,17) 106.8706 133.8559 79.9704 estimate D2E/DX2 ! ! A47 A(13,20,21) 84.484 80.7734 94.9924 estimate D2E/DX2 ! ! A48 A(15,20,17) 107.2787 109.2891 111.0764 estimate D2E/DX2 ! ! A49 A(15,20,21) 117.9781 117.0389 115.7201 estimate D2E/DX2 ! ! A50 A(17,20,21) 134.5941 133.6175 133.1968 estimate D2E/DX2 ! ! A51 A(15,22,16) 108.7474 109.1375 111.0569 estimate D2E/DX2 ! ! A52 A(15,22,23) 118.0633 117.0389 115.692 estimate D2E/DX2 ! ! A53 A(16,22,23) 131.9996 133.7629 133.2428 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 37.6993 10.9088 57.664 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -147.3011 -175.4093 -121.7146 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.4863 -179.7324 -179.9352 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -4.4867 -6.0505 0.6862 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -58.9536 -59.3847 -58.7219 estimate D2E/DX2 ! ! D6 D(17,1,2,8) 116.046 114.2972 121.8995 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -25.3763 5.7132 -55.0876 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 97.3971 131.3594 66.1026 estimate D2E/DX2 ! ! D9 D(2,1,6,13) -145.8841 -112.8389 -176.486 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -171.3419 -164.1539 -178.5707 estimate D2E/DX2 ! ! D11 D(7,1,6,12) -48.5685 -38.5078 -57.3804 estimate D2E/DX2 ! ! D12 D(7,1,6,13) 68.1502 77.2939 60.0309 estimate D2E/DX2 ! ! D13 D(17,1,6,5) 68.1665 74.2092 59.9988 estimate D2E/DX2 ! ! D14 D(17,1,6,12) -169.0601 -160.1446 -178.8109 estimate D2E/DX2 ! ! D15 D(17,1,6,13) -52.3413 -44.3429 -61.3996 estimate D2E/DX2 ! ! D16 D(2,1,17,16) 60.5646 64.6232 55.8626 estimate D2E/DX2 ! ! D17 D(2,1,17,19) -68.2404 -64.8222 -66.5704 estimate D2E/DX2 ! ! D18 D(2,1,17,20) 170.3786 167.0104 171.5554 estimate D2E/DX2 ! ! D19 D(6,1,17,16) -60.6728 -66.1357 -59.7277 estimate D2E/DX2 ! ! D20 D(6,1,17,19) 170.5221 164.4188 177.8393 estimate D2E/DX2 ! ! D21 D(6,1,17,20) 49.1411 36.2514 55.9651 estimate D2E/DX2 ! ! D22 D(7,1,17,16) -176.1305 -178.5757 178.5191 estimate D2E/DX2 ! ! D23 D(7,1,17,19) 55.0645 51.9788 56.0862 estimate D2E/DX2 ! ! D24 D(7,1,17,20) -66.3165 -76.1886 -65.7881 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -9.1625 -13.7702 -0.1012 estimate D2E/DX2 ! ! D26 D(1,2,3,9) 168.4482 166.6385 -179.2981 estimate D2E/DX2 ! ! D27 D(8,2,3,4) 175.8365 172.0959 179.2306 estimate D2E/DX2 ! ! D28 D(8,2,3,9) -6.5528 -7.4954 0.0337 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -29.4858 -0.7432 -57.4792 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 179.0676 -179.5946 -179.9248 estimate D2E/DX2 ! ! D31 D(2,3,4,16) 70.4971 79.1381 58.8543 estimate D2E/DX2 ! ! D32 D(9,3,4,5) 152.8665 178.8298 121.7744 estimate D2E/DX2 ! ! D33 D(9,3,4,10) 1.4198 -0.0216 -0.6712 estimate D2E/DX2 ! ! D34 D(9,3,4,16) -107.1507 -101.2889 -121.8921 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 39.5732 17.1597 54.9693 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 158.4545 139.9765 176.3795 estimate D2E/DX2 ! ! D37 D(3,4,5,14) -82.4546 -104.6375 -66.2205 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -165.7889 -163.9264 178.491 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -46.9076 -41.1097 -60.0989 estimate D2E/DX2 ! ! D40 D(10,4,5,14) 72.1834 74.2764 57.3012 estimate D2E/DX2 ! ! D41 D(16,4,5,6) -52.3774 -53.1868 -60.0456 estimate D2E/DX2 ! ! D42 D(16,4,5,11) 66.5039 69.6299 61.3645 estimate D2E/DX2 ! ! D43 D(16,4,5,14) -174.4052 -174.984 178.7645 estimate D2E/DX2 ! ! D44 D(3,4,16,17) -60.4266 -62.3722 -55.8753 estimate D2E/DX2 ! ! D45 D(3,4,16,18) 69.8331 68.2998 66.5537 estimate D2E/DX2 ! ! D46 D(3,4,16,22) -168.5766 -166.1232 -171.6169 estimate D2E/DX2 ! ! D47 D(5,4,16,17) 59.0843 61.257 59.7097 estimate D2E/DX2 ! ! D48 D(5,4,16,18) -170.656 -168.071 -177.8613 estimate D2E/DX2 ! ! D49 D(5,4,16,22) -49.0656 -42.494 -56.0319 estimate D2E/DX2 ! ! D50 D(10,4,16,17) 175.5425 178.9923 -178.52 estimate D2E/DX2 ! ! D51 D(10,4,16,18) -54.1977 -50.3358 -56.091 estimate D2E/DX2 ! ! D52 D(10,4,16,22) 67.3926 75.2413 65.7384 estimate D2E/DX2 ! ! D53 D(4,5,6,1) -11.7291 -18.8386 0.0445 estimate D2E/DX2 ! ! D54 D(4,5,6,12) -135.0558 -147.356 -120.3657 estimate D2E/DX2 ! ! D55 D(4,5,6,13) 109.1952 96.4392 120.8347 estimate D2E/DX2 ! ! D56 D(11,5,6,1) -132.3697 -141.9699 -120.7293 estimate D2E/DX2 ! ! D57 D(11,5,6,12) 104.3036 89.5127 118.8605 estimate D2E/DX2 ! ! D58 D(11,5,6,13) -11.4454 -26.6921 0.061 estimate D2E/DX2 ! ! D59 D(14,5,6,1) 109.925 101.8253 120.4554 estimate D2E/DX2 ! ! D60 D(14,5,6,12) -13.4017 -26.6921 0.0452 estimate D2E/DX2 ! ! D61 D(14,5,6,13) -129.1507 -142.897 -118.7544 estimate D2E/DX2 ! ! D62 D(1,6,13,20) 25.8787 17.38 34.545 estimate D2E/DX2 ! ! D63 D(5,6,13,20) -96.7778 -103.9409 -86.6477 estimate D2E/DX2 ! ! D64 D(12,6,13,20) 145.3165 138.475 152.8784 estimate D2E/DX2 ! ! D65 D(6,13,20,15) 114.4441 110.9512 103.9928 estimate D2E/DX2 ! ! D66 D(6,13,20,17) 11.2059 35.3711 -6.2798 estimate D2E/DX2 ! ! D67 D(6,13,20,21) -123.8487 -109.0318 -139.3056 estimate D2E/DX2 ! ! D68 D(22,15,20,13) -102.702 -134.5709 -80.6166 estimate D2E/DX2 ! ! D69 D(22,15,20,17) -0.0083 -2.2941 1.2515 estimate D2E/DX2 ! ! D70 D(22,15,20,21) -176.2125 -179.9751 -179.5609 estimate D2E/DX2 ! ! D71 D(20,15,22,16) 0.3058 2.4672 -1.2034 estimate D2E/DX2 ! ! D72 D(20,15,22,23) 169.3301 -179.9751 179.7043 estimate D2E/DX2 ! ! D73 D(4,16,17,1) -1.0312 -0.8369 0.0068 estimate D2E/DX2 ! ! D74 D(4,16,17,19) 111.447 97.9056 121.5298 estimate D2E/DX2 ! ! D75 D(4,16,17,20) -100.1313 -84.1553 -121.3321 estimate D2E/DX2 ! ! D76 D(18,16,17,1) -111.3939 -99.0405 -121.4771 estimate D2E/DX2 ! ! D77 D(18,16,17,19) 1.0842 -0.2981 0.0458 estimate D2E/DX2 ! ! D78 D(18,16,17,20) 149.506 177.641 117.1839 estimate D2E/DX2 ! ! D79 D(22,16,17,1) 99.559 83.6017 121.407 estimate D2E/DX2 ! ! D80 D(22,16,17,19) -147.9628 -177.6559 -117.0701 estimate D2E/DX2 ! ! D81 D(22,16,17,20) 0.4589 0.2832 0.0681 estimate D2E/DX2 ! ! D82 D(4,16,22,15) 113.5746 108.0057 119.6225 estimate D2E/DX2 ! ! D83 D(4,16,22,23) -53.3594 -68.9817 -61.5004 estimate D2E/DX2 ! ! D84 D(17,16,22,15) -0.4699 -1.7101 0.6699 estimate D2E/DX2 ! ! D85 D(17,16,22,23) -167.4038 -178.6975 179.547 estimate D2E/DX2 ! ! D86 D(18,16,22,15) -151.167 -179.334 -118.0939 estimate D2E/DX2 ! ! D87 D(18,16,22,23) 41.8991 3.6785 60.7832 estimate D2E/DX2 ! ! D88 D(1,17,20,15) -115.9031 -114.505 -119.6826 estimate D2E/DX2 ! ! D89 D(1,17,20,21) 59.3875 62.6415 61.3214 estimate D2E/DX2 ! ! D90 D(16,17,20,13) 75.9122 50.9035 92.7853 estimate D2E/DX2 ! ! D91 D(16,17,20,15) -0.2911 1.2317 -0.7885 estimate D2E/DX2 ! ! D92 D(16,17,20,21) 174.9995 178.3783 -179.7845 estimate D2E/DX2 ! ! D93 D(19,17,20,13) -135.0865 -130.9695 -148.4517 estimate D2E/DX2 ! ! D94 D(19,17,20,15) 148.7102 179.3588 117.9745 estimate D2E/DX2 ! ! D95 D(19,17,20,21) -35.9992 -3.4947 -61.0215 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545290 -4.536921 2.941768 2 6 0 -1.239420 -5.761400 3.052653 3 6 0 -2.520064 -5.826392 2.487642 4 6 0 -3.099077 -4.610583 2.027449 5 6 0 -2.732050 -3.316462 2.691115 6 6 0 -1.278787 -3.200857 3.061414 7 1 0 0.474636 -4.447397 3.368506 8 1 0 -0.763738 -6.648310 3.487756 9 1 0 -3.051161 -6.777397 2.362256 10 1 0 -4.099208 -4.551584 1.551454 11 1 0 -2.945259 -2.466181 1.990803 12 1 0 -1.185976 -2.790854 4.100902 13 1 0 -0.785288 -2.434459 2.368652 14 1 0 -3.358005 -3.200987 3.615845 15 8 0 -1.172975 -2.467102 0.682128 16 6 0 -2.023824 -4.649777 0.864577 17 6 0 -0.635782 -4.622606 1.389070 18 1 0 -2.510732 -5.514601 0.377032 19 1 0 0.048312 -5.488238 1.315803 20 6 0 -0.135430 -3.238783 1.263226 21 8 0 0.882930 -2.663251 1.603480 22 6 0 -2.304214 -3.257364 0.425670 23 8 0 -3.337906 -2.693922 0.112596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411901 0.000000 3 C 2.401811 1.401252 0.000000 4 C 2.713528 2.415314 1.423104 0.000000 5 C 2.516797 2.887278 2.527071 1.499970 0.000000 6 C 1.528856 2.560861 2.960307 2.523859 1.504147 7 H 1.109220 2.182741 3.412591 3.820535 3.467089 8 H 2.191755 1.096448 2.181847 3.426169 3.950962 9 H 3.411005 2.188904 1.096447 2.193051 3.491139 10 H 3.816218 3.449005 2.235013 1.109196 2.166442 11 H 3.309403 3.859518 3.423252 2.150224 1.121995 12 H 2.191534 3.150529 3.687396 3.357168 2.157339 13 H 2.192351 3.426752 3.811668 3.194613 2.161433 14 H 3.185979 3.370653 2.977875 2.139394 1.122622 15 O 3.127956 4.059089 4.044670 3.180294 2.681074 16 C 2.552160 2.576562 2.065192 1.584291 2.369716 17 C 1.557691 2.104457 2.491280 2.544699 2.792072 18 H 3.375899 2.972556 2.133537 1.971617 3.199340 19 H 1.975128 2.179340 2.843257 3.344065 3.786622 20 C 2.161169 3.283968 3.725775 3.353965 2.964345 21 O 2.709514 4.025296 4.729437 4.452890 3.831151 22 C 3.325933 3.782198 3.301246 2.242478 2.306247 23 O 4.381730 4.738881 4.015230 2.719796 2.720914 6 7 8 9 10 6 C 0.000000 7 H 2.173169 0.000000 8 H 3.511692 2.528203 0.000000 9 H 4.052378 4.344270 2.552590 0.000000 10 H 3.472638 4.922660 4.389862 2.590376 0.000000 11 H 2.112601 4.185566 4.948748 4.328484 2.423537 12 H 1.121273 2.457269 3.928639 4.732265 4.252855 13 H 1.144913 2.576633 4.359977 4.898503 4.016478 14 H 2.151869 4.037803 4.316325 3.802151 2.575889 15 O 2.492106 3.721938 5.051883 4.992901 3.696435 16 C 2.735058 3.543010 3.530300 2.797362 2.188301 17 C 2.287260 2.276377 2.919646 3.379981 3.467957 18 H 3.751934 4.358929 3.743513 2.414091 2.197709 19 H 3.168669 2.340661 2.592793 3.516210 4.258494 20 C 2.131240 2.503025 4.119246 4.714992 4.185458 21 O 2.662257 2.542676 4.705604 5.742736 5.328246 22 C 2.828752 4.218824 4.821613 4.086432 2.482820 23 O 3.632145 5.311412 5.801312 4.670970 2.469979 11 12 13 14 15 11 H 0.000000 12 H 2.766407 0.000000 13 H 2.193001 1.813355 0.000000 14 H 1.830590 2.263006 2.960055 0.000000 15 O 2.203093 3.434094 1.730818 3.730903 0.000000 16 C 2.624027 3.825099 2.950228 3.383564 2.349745 17 C 3.216509 3.318442 2.402065 3.793418 2.331210 18 H 3.476483 4.800103 4.053515 4.069471 3.342144 19 H 4.306961 4.068922 3.336007 4.703691 3.319691 20 C 3.003568 3.058872 1.513677 3.990142 1.417627 21 O 3.852776 3.245578 1.849536 4.724860 2.261439 22 C 1.867231 3.869809 2.599902 3.360189 1.403562 23 O 1.932278 4.532856 3.416572 3.539812 2.250053 16 17 18 19 20 16 C 0.000000 17 C 1.484079 0.000000 18 H 1.105758 2.309830 0.000000 19 H 2.280432 1.105745 2.725930 0.000000 20 C 2.390786 1.476874 3.406868 2.257559 0.000000 21 O 3.597427 2.488278 4.599056 2.959712 1.218222 22 C 1.486631 2.361290 2.267186 3.362070 2.324967 23 O 2.473389 3.556779 2.951334 4.552184 3.446255 21 22 23 21 O 0.000000 22 C 3.449361 0.000000 23 O 4.476508 1.218195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807363 -1.465551 0.241286 2 6 0 -2.067321 -1.000097 -0.193827 3 6 0 -2.235894 0.386593 -0.304207 4 6 0 -1.205032 1.218557 0.215777 5 6 0 -0.379874 0.741021 1.373786 6 6 0 -0.018838 -0.718044 1.316860 7 1 0 -0.630982 -2.556770 0.333484 8 1 0 -2.852576 -1.695924 -0.512254 9 1 0 -3.105771 0.827070 -0.805694 10 1 0 -1.230716 2.326385 0.167071 11 1 0 0.590924 1.303131 1.395121 12 1 0 -0.181036 -1.186165 2.322746 13 1 0 1.101144 -0.808786 1.097243 14 1 0 -0.946401 0.943485 2.321592 15 8 0 1.800471 0.227710 -0.099564 16 6 0 -0.317159 0.712748 -0.994931 17 6 0 -0.125220 -0.758612 -0.967564 18 1 0 -0.921918 1.269198 -1.734750 19 1 0 -0.573032 -1.434271 -1.719643 20 6 0 1.210268 -1.026494 -0.396716 21 8 0 1.821561 -2.033594 -0.086661 22 6 0 0.938681 1.282163 -0.439320 23 8 0 1.227579 2.403253 -0.060248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2834184 1.2179019 0.8164580 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 497.2391267101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120101678270 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0025 ********************************************************************** 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 -- -1.70217 -1.48599 -1.47017 -1.37860 -1.26572 Alpha occ. eigenvalues -- -1.21401 -1.17145 -0.96862 -0.91299 -0.88305 Alpha occ. eigenvalues -- -0.83629 -0.81378 -0.70873 -0.70403 -0.66366 Alpha occ. eigenvalues -- -0.65151 -0.63440 -0.60530 -0.58624 -0.56914 Alpha occ. eigenvalues -- -0.56624 -0.54694 -0.53826 -0.53423 -0.50608 Alpha occ. eigenvalues -- -0.49320 -0.46462 -0.46257 -0.44812 -0.43929 Alpha occ. eigenvalues -- -0.43146 -0.42719 -0.40233 -0.35508 Alpha virt. eigenvalues -- -0.00201 0.01745 0.03230 0.04445 0.06865 Alpha virt. eigenvalues -- 0.08149 0.09050 0.09710 0.10267 0.11111 Alpha virt. eigenvalues -- 0.11467 0.12291 0.12882 0.13379 0.13571 Alpha virt. eigenvalues -- 0.13818 0.14051 0.14390 0.15381 0.15591 Alpha virt. eigenvalues -- 0.15902 0.16705 0.16987 0.17943 0.18676 Alpha virt. eigenvalues -- 0.18775 0.21757 0.22008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083501 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.180512 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172066 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.074718 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205779 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.249302 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848205 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853918 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856462 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848885 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863598 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889131 13 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.831808 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892903 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.300330 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.173129 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.168316 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828432 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.831894 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.621448 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.291812 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.651294 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.282554 Mulliken charges: 1 1 C -0.083501 2 C -0.180512 3 C -0.172066 4 C -0.074718 5 C -0.205779 6 C -0.249302 7 H 0.151795 8 H 0.146082 9 H 0.143538 10 H 0.151115 11 H 0.136402 12 H 0.110869 13 H 0.168192 14 H 0.107097 15 O -0.300330 16 C -0.173129 17 C -0.168316 18 H 0.171568 19 H 0.168106 20 C 0.378552 21 O -0.291812 22 C 0.348706 23 O -0.282554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068294 2 C -0.034430 3 C -0.028528 4 C 0.076397 5 C 0.037720 6 C 0.029759 15 O -0.300330 16 C -0.001561 17 C -0.000211 20 C 0.378552 21 O -0.291812 22 C 0.348706 23 O -0.282554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4251 Y= -0.5363 Z= -1.3453 Tot= 4.6561 N-N= 4.972391267101D+02 E-N=-8.946510051402D+02 KE=-4.790414661038D+01 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 -0.010213386 0.030089224 0.017632160 2 6 -0.098338430 -0.077813813 0.048956066 3 6 0.028903285 -0.070795083 0.113162393 4 6 0.011566179 0.016128005 -0.013001351 5 6 -0.025068982 0.008571905 0.068465899 6 6 -0.034462555 -0.000163273 0.102943653 7 1 0.004391576 -0.004913472 0.001584331 8 1 0.000780365 -0.000728966 -0.001376771 9 1 -0.000686497 -0.000717584 0.003428977 10 1 -0.010963692 -0.008406451 0.009403944 11 1 -0.014929085 0.014967498 0.031430484 12 1 0.000829551 -0.001086995 0.000464739 13 1 -0.031355534 0.031450244 0.084021802 14 1 -0.001701586 0.002378197 -0.000294785 15 8 -0.002727995 0.026066613 -0.067597198 16 6 -0.034482604 0.015694850 -0.045374529 17 6 0.072319866 -0.014151887 -0.024142030 18 1 0.022883203 -0.004381506 -0.038704651 19 1 0.008805486 -0.004934347 -0.040962316 20 6 0.038671551 0.010103572 -0.124532143 21 8 0.045368486 0.007687477 -0.023787985 22 6 0.038719935 0.014492117 -0.065244089 23 8 -0.008309139 0.010463675 -0.036476600 ------------------------------------------------------------------- Cartesian Forces: Max 0.124532143 RMS 0.040378725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.164357031 RMS 0.031726864 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00975 0.01190 0.01285 0.01692 0.01943 Eigenvalues --- 0.02007 0.02301 0.02332 0.02797 0.03066 Eigenvalues --- 0.03218 0.03487 0.03771 0.03904 0.04125 Eigenvalues --- 0.04785 0.05129 0.05470 0.05993 0.06434 Eigenvalues --- 0.06564 0.06962 0.07204 0.07638 0.08366 Eigenvalues --- 0.08676 0.09647 0.09761 0.10188 0.11147 Eigenvalues --- 0.12050 0.14084 0.15910 0.15980 0.17174 Eigenvalues --- 0.17836 0.18275 0.20635 0.22429 0.23769 Eigenvalues --- 0.24359 0.26744 0.27007 0.27729 0.30681 Eigenvalues --- 0.31019 0.31299 0.31362 0.31435 0.32682 Eigenvalues --- 0.32685 0.33050 0.33054 0.33062 0.34078 Eigenvalues --- 0.34078 0.37387 0.38934 0.39817 0.42482 Eigenvalues --- 0.43627 0.96175 0.961871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D70 D68 D71 D67 D65 1 0.22057 0.21051 -0.18835 0.18329 0.17861 D66 D86 D69 D72 D59 1 0.17561 0.17084 0.16977 -0.16936 -0.15659 QST in optimization variable space. Eigenvectors 1 and 22 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05544 0.05544 0.23240 0.06962 2 R2 0.02090 0.02090 -0.00850 0.01190 3 R3 0.00519 0.00519 -0.03917 0.01285 4 R4 -0.01949 -0.01949 -0.00140 0.01692 5 R5 -0.03059 -0.03059 0.01179 0.01943 6 R6 -0.00191 -0.00191 0.00864 0.02007 7 R7 0.04629 0.04629 0.00243 0.02301 8 R8 -0.00191 -0.00191 -0.00257 0.02332 9 R9 0.01403 0.01403 -0.03584 0.02797 10 R10 0.00518 0.00518 -0.01160 0.03066 11 R11 -0.01539 -0.01539 -0.01894 0.03218 12 R12 0.00071 0.00071 -0.00205 0.03487 13 R13 -0.00083 -0.00083 0.00799 0.03771 14 R14 -0.00201 -0.00201 -0.00588 0.03904 15 R15 -0.00125 -0.00125 -0.01731 0.04125 16 R16 -0.00611 -0.00611 0.00422 0.04785 17 R17 0.59896 0.59896 0.00370 0.05129 18 R18 -0.00347 -0.00347 -0.01576 0.05470 19 R19 -0.00040 -0.00040 -0.01650 0.05993 20 R20 0.04140 0.04140 0.00705 0.06434 21 R21 0.00886 0.00886 0.01552 0.06564 22 R22 0.00810 0.00810 0.01014 0.00975 23 R23 0.00885 0.00885 -0.01003 0.07204 24 R24 0.01012 0.01012 -0.01402 0.07638 25 R25 0.00099 0.00099 0.04049 0.08366 26 R26 0.00098 0.00098 0.00538 0.08676 27 A1 -0.05215 -0.05215 0.01237 0.09647 28 A2 -0.01641 -0.01641 0.02667 0.09761 29 A3 0.07468 0.07468 -0.02650 0.10188 30 A4 -0.00563 -0.00563 0.00336 0.11147 31 A5 0.07171 0.07171 0.00813 0.12050 32 A6 -0.03218 -0.03218 -0.00309 0.14084 33 A7 -0.00895 -0.00895 0.00485 0.15910 34 A8 -0.01288 -0.01288 0.00342 0.15980 35 A9 0.02328 0.02328 0.00320 0.17174 36 A10 -0.01689 -0.01689 0.04710 0.17836 37 A11 0.02315 0.02315 -0.01319 0.18275 38 A12 -0.00617 -0.00617 0.02313 0.20635 39 A13 -0.03786 -0.03786 0.08321 0.22429 40 A14 -0.01956 -0.01956 -0.00689 0.23769 41 A15 0.08628 0.08628 0.01482 0.24359 42 A16 -0.00839 -0.00839 0.01976 0.26744 43 A17 0.04815 0.04815 0.04854 0.27007 44 A18 0.00273 0.00273 -0.02230 0.27729 45 A19 -0.01416 -0.01416 0.01828 0.30681 46 A20 0.00058 0.00058 0.01453 0.31019 47 A21 0.00416 0.00416 0.00067 0.31299 48 A22 0.00222 0.00222 -0.00264 0.31362 49 A23 0.00497 0.00497 0.00017 0.31435 50 A24 0.00272 0.00272 0.00224 0.32682 51 A25 -0.00557 -0.00557 0.00182 0.32685 52 A26 -0.01500 -0.01500 0.01400 0.33050 53 A27 0.01373 0.01373 0.00343 0.33054 54 A28 0.00449 0.00449 0.05083 0.33062 55 A29 -0.00107 -0.00107 0.00062 0.34078 56 A30 0.00427 0.00427 0.00015 0.34078 57 A31 -0.02938 -0.02938 0.00865 0.37387 58 A32 0.00296 0.00296 0.02116 0.38934 59 A33 -0.00517 -0.00517 0.03412 0.39817 60 A34 0.07019 0.07019 -0.00733 0.42482 61 A35 0.09293 0.09293 -0.05286 0.43627 62 A36 -0.04937 -0.04937 0.01741 0.96175 63 A37 -0.00723 -0.00723 0.01039 0.96187 64 A38 -0.02922 -0.02922 0.000001000.00000 65 A39 -0.02372 -0.02372 0.000001000.00000 66 A40 0.07910 0.07910 0.000001000.00000 67 A41 0.10212 0.10212 0.000001000.00000 68 A42 -0.04568 -0.04568 0.000001000.00000 69 A43 -0.00965 -0.00965 0.000001000.00000 70 A44 -0.03347 -0.03347 0.000001000.00000 71 A45 0.13477 0.13477 0.000001000.00000 72 A46 -0.14477 -0.14477 0.000001000.00000 73 A47 0.03658 0.03658 0.000001000.00000 74 A48 0.00752 0.00752 0.000001000.00000 75 A49 -0.00190 -0.00190 0.000001000.00000 76 A50 -0.00492 -0.00492 0.000001000.00000 77 A51 0.00645 0.00645 0.000001000.00000 78 A52 -0.00304 -0.00304 0.000001000.00000 79 A53 -0.00129 -0.00129 0.000001000.00000 80 D1 0.12608 0.12608 0.000001000.00000 81 D2 0.14593 0.14593 0.000001000.00000 82 D3 -0.00437 -0.00437 0.000001000.00000 83 D4 0.01548 0.01548 0.000001000.00000 84 D5 0.00069 0.00069 0.000001000.00000 85 D6 0.02054 0.02054 0.000001000.00000 86 D7 -0.16379 -0.16379 0.000001000.00000 87 D8 -0.17283 -0.17283 0.000001000.00000 88 D9 -0.16816 -0.16816 0.000001000.00000 89 D10 -0.04277 -0.04277 0.000001000.00000 90 D11 -0.05182 -0.05182 0.000001000.00000 91 D12 -0.04714 -0.04714 0.000001000.00000 92 D13 -0.03942 -0.03942 0.000001000.00000 93 D14 -0.04847 -0.04847 0.000001000.00000 94 D15 -0.04379 -0.04379 0.000001000.00000 95 D16 -0.02099 -0.02099 0.000001000.00000 96 D17 -0.00607 -0.00607 0.000001000.00000 97 D18 0.01311 0.01311 0.000001000.00000 98 D19 0.01835 0.01835 0.000001000.00000 99 D20 0.03326 0.03326 0.000001000.00000 100 D21 0.05244 0.05244 0.000001000.00000 101 D22 -0.00647 -0.00647 0.000001000.00000 102 D23 0.00844 0.00844 0.000001000.00000 103 D24 0.02763 0.02763 0.000001000.00000 104 D25 0.03627 0.03627 0.000001000.00000 105 D26 0.03842 0.03842 0.000001000.00000 106 D27 0.01835 0.01835 0.000001000.00000 107 D28 0.02050 0.02050 0.000001000.00000 108 D29 -0.15422 -0.15422 0.000001000.00000 109 D30 0.00721 0.00721 0.000001000.00000 110 D31 -0.05135 -0.05135 0.000001000.00000 111 D32 -0.15708 -0.15708 0.000001000.00000 112 D33 0.00435 0.00435 0.000001000.00000 113 D34 -0.05421 -0.05421 0.000001000.00000 114 D35 0.10375 0.10375 0.000001000.00000 115 D36 0.09779 0.09779 0.000001000.00000 116 D37 0.10384 0.10384 0.000001000.00000 117 D38 -0.04144 -0.04144 0.000001000.00000 118 D39 -0.04740 -0.04740 0.000001000.00000 119 D40 -0.04135 -0.04135 0.000001000.00000 120 D41 -0.01708 -0.01708 0.000001000.00000 121 D42 -0.02304 -0.02304 0.000001000.00000 122 D43 -0.01699 -0.01699 0.000001000.00000 123 D44 0.01584 0.01584 0.000001000.00000 124 D45 -0.00321 -0.00321 0.000001000.00000 125 D46 -0.01673 -0.01673 0.000001000.00000 126 D47 -0.00579 -0.00579 0.000001000.00000 127 D48 -0.02484 -0.02484 0.000001000.00000 128 D49 -0.03836 -0.03836 0.000001000.00000 129 D50 0.00709 0.00709 0.000001000.00000 130 D51 -0.01196 -0.01196 0.000001000.00000 131 D52 -0.02547 -0.02547 0.000001000.00000 132 D53 0.05262 0.05262 0.000001000.00000 133 D54 0.07250 0.07250 0.000001000.00000 134 D55 0.06555 0.06555 0.000001000.00000 135 D56 0.05891 0.05891 0.000001000.00000 136 D57 0.07880 0.07880 0.000001000.00000 137 D58 0.07184 0.07184 0.000001000.00000 138 D59 0.05197 0.05197 0.000001000.00000 139 D60 0.07186 0.07186 0.000001000.00000 140 D61 0.06491 0.06491 0.000001000.00000 141 D62 0.04922 0.04922 0.000001000.00000 142 D63 0.04817 0.04817 0.000001000.00000 143 D64 0.04117 0.04117 0.000001000.00000 144 D65 -0.02655 -0.02655 0.000001000.00000 145 D66 -0.10365 -0.10365 0.000001000.00000 146 D67 -0.08641 -0.08641 0.000001000.00000 147 D68 0.13512 0.13512 0.000001000.00000 148 D69 0.01036 0.01036 0.000001000.00000 149 D70 0.00165 0.00165 0.000001000.00000 150 D71 -0.01138 -0.01138 0.000001000.00000 151 D72 -0.00184 -0.00184 0.000001000.00000 152 D73 0.00283 0.00283 0.000001000.00000 153 D74 0.05887 0.05887 0.000001000.00000 154 D75 -0.10183 -0.10183 0.000001000.00000 155 D76 -0.05725 -0.05725 0.000001000.00000 156 D77 -0.00121 -0.00121 0.000001000.00000 157 D78 -0.16191 -0.16191 0.000001000.00000 158 D79 0.10314 0.10314 0.000001000.00000 159 D80 0.15918 0.15918 0.000001000.00000 160 D81 -0.00151 -0.00151 0.000001000.00000 161 D82 0.03136 0.03136 0.000001000.00000 162 D83 0.02005 0.02005 0.000001000.00000 163 D84 0.00769 0.00769 0.000001000.00000 164 D85 -0.00362 -0.00362 0.000001000.00000 165 D86 0.16765 0.16765 0.000001000.00000 166 D87 0.15634 0.15634 0.000001000.00000 167 D88 -0.01510 -0.01510 0.000001000.00000 168 D89 -0.00398 -0.00398 0.000001000.00000 169 D90 0.10572 0.10572 0.000001000.00000 170 D91 -0.00514 -0.00514 0.000001000.00000 171 D92 0.00598 0.00598 0.000001000.00000 172 D93 -0.05681 -0.05681 0.000001000.00000 173 D94 -0.16768 -0.16768 0.000001000.00000 174 D95 -0.15655 -0.15655 0.000001000.00000 RFO step: Lambda0=2.698055802D-01 Lambda=-1.10629649D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.03186668 RMS(Int)= 0.00264901 Iteration 2 RMS(Cart)= 0.00295575 RMS(Int)= 0.00038839 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00038835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66811 0.09353 0.00000 0.00239 0.00245 2.67056 R2 2.88912 0.00861 0.00000 -0.00654 -0.00679 2.88233 R3 2.09612 0.00425 0.00000 -0.00089 -0.00089 2.09523 R4 2.94361 0.12124 0.00000 0.07769 0.07814 3.02175 R5 2.64798 -0.05690 0.00000 -0.00776 -0.00762 2.64037 R6 2.07199 0.00038 0.00000 0.00116 0.00116 2.07315 R7 2.68928 0.08390 0.00000 0.00421 0.00431 2.69358 R8 2.07199 0.00056 0.00000 0.00124 0.00124 2.07322 R9 2.83453 0.05340 0.00000 0.01770 0.01812 2.85266 R10 2.09608 0.00540 0.00000 -0.00038 -0.00038 2.09569 R11 2.99388 0.16348 0.00000 0.09884 0.09857 3.09245 R12 2.84243 0.00632 0.00000 0.00219 0.00249 2.84491 R13 2.12026 -0.00544 0.00000 -0.00199 -0.00199 2.11827 R14 2.12145 0.00095 0.00000 0.00149 0.00149 2.12294 R15 2.11890 0.00010 0.00000 0.00071 0.00071 2.11961 R16 2.16357 0.07223 0.00000 0.03685 0.03718 2.20075 R17 2.86044 0.16436 0.00000 -0.23306 -0.23322 2.62722 R18 2.67893 0.03610 0.00000 0.01432 0.01419 2.69312 R19 2.65235 0.00471 0.00000 0.00098 0.00040 2.65275 R20 2.80450 0.03987 0.00000 0.00094 0.00094 2.80544 R21 2.08958 0.01042 0.00000 -0.00017 -0.00017 2.08941 R22 2.80932 0.05877 0.00000 0.02012 0.01985 2.82917 R23 2.08956 0.01202 0.00000 0.00052 0.00052 2.09008 R24 2.79089 0.06069 0.00000 0.01802 0.01787 2.80876 R25 2.30211 0.03491 0.00000 0.00571 0.00571 2.30781 R26 2.30206 0.02126 0.00000 0.00330 0.00330 2.30535 A1 2.11283 -0.01257 0.00000 0.02606 0.02537 2.13820 A2 2.08499 -0.00612 0.00000 0.00150 0.00123 2.08622 A3 1.57281 0.03520 0.00000 -0.01824 -0.01800 1.55481 A4 1.91825 0.00061 0.00000 0.00119 0.00076 1.91901 A5 1.66916 0.01923 0.00000 -0.02579 -0.02551 1.64366 A6 2.02789 -0.02750 0.00000 0.00058 0.00073 2.02862 A7 2.04639 -0.00276 0.00000 0.00098 0.00047 2.04687 A8 2.11694 0.00168 0.00000 0.00945 0.00955 2.12649 A9 2.11646 0.00063 0.00000 -0.01228 -0.01211 2.10436 A10 2.05173 0.00005 0.00000 0.00720 0.00667 2.05840 A11 2.12825 -0.00151 0.00000 -0.01334 -0.01309 2.11516 A12 2.10244 0.00126 0.00000 0.00568 0.00592 2.10836 A13 2.08801 -0.01773 0.00000 0.01007 0.00936 2.09736 A14 2.15445 -0.00782 0.00000 0.00043 0.00003 2.15448 A15 1.51084 0.03771 0.00000 -0.02550 -0.02536 1.48549 A16 1.94401 0.00610 0.00000 0.00975 0.00971 1.95372 A17 1.75182 0.01838 0.00000 -0.00433 -0.00409 1.74772 A18 1.87370 -0.01709 0.00000 -0.01275 -0.01294 1.86075 A19 1.99506 -0.01498 0.00000 -0.00236 -0.00274 1.99232 A20 1.90834 0.01154 0.00000 0.01204 0.01223 1.92057 A21 1.89312 0.00859 0.00000 0.00314 0.00316 1.89628 A22 1.85356 -0.00098 0.00000 -0.00639 -0.00619 1.84737 A23 1.90501 0.00820 0.00000 0.00750 0.00753 1.91254 A24 1.90735 -0.01303 0.00000 -0.01496 -0.01501 1.89234 A25 1.95747 0.00902 0.00000 0.00160 0.00046 1.95792 A26 1.93092 -0.00613 0.00000 0.00689 0.00756 1.93848 A27 1.90798 -0.00909 0.00000 -0.01072 -0.01117 1.89681 A28 1.91379 -0.00329 0.00000 0.00245 0.00250 1.91628 A29 1.89541 -0.00314 0.00000 -0.00373 -0.00240 1.89301 A30 1.85511 0.01281 0.00000 0.00331 0.00283 1.85794 A31 1.84548 0.04100 0.00000 0.04551 0.04509 1.89057 A32 1.93724 -0.00017 0.00000 -0.00321 -0.00341 1.93382 A33 1.95510 -0.03324 0.00000 -0.02118 -0.02106 1.93404 A34 1.61493 0.01583 0.00000 -0.03247 -0.03204 1.58289 A35 1.63637 0.07039 0.00000 0.00942 0.00915 1.64552 A36 2.19197 -0.00590 0.00000 0.02314 0.02224 2.21421 A37 1.83754 -0.00446 0.00000 0.00298 0.00316 1.84071 A38 2.11685 -0.01680 0.00000 -0.00042 -0.00093 2.11592 A39 1.99064 -0.01515 0.00000 0.00257 0.00235 1.99300 A40 1.64403 0.00311 0.00000 -0.05179 -0.05111 1.59292 A41 1.58451 0.03942 0.00000 -0.02817 -0.02770 1.55681 A42 2.14229 -0.00111 0.00000 0.02895 0.02797 2.17026 A43 1.87959 -0.01075 0.00000 -0.00468 -0.00556 1.87403 A44 2.11563 -0.00201 0.00000 0.02121 0.01946 2.13509 A45 1.26179 0.07204 0.00000 -0.02125 -0.02099 1.24080 A46 1.86524 -0.05820 0.00000 0.04315 0.04241 1.90766 A47 1.47452 0.02385 0.00000 0.00428 0.00441 1.47893 A48 1.87237 0.00504 0.00000 0.00350 0.00386 1.87623 A49 2.05911 0.00168 0.00000 -0.00095 -0.00140 2.05770 A50 2.34911 -0.00442 0.00000 0.00000 -0.00054 2.34857 A51 1.89800 0.01008 0.00000 0.00103 0.00073 1.89874 A52 2.06059 -0.01517 0.00000 -0.00488 -0.00474 2.05585 A53 2.30383 0.00553 0.00000 0.00457 0.00471 2.30853 D1 0.65798 0.03319 0.00000 -0.04527 -0.04577 0.61220 D2 -2.57089 0.02741 0.00000 -0.06974 -0.07018 -2.64107 D3 -3.13263 0.00209 0.00000 0.00486 0.00457 -3.12806 D4 -0.07831 -0.00369 0.00000 -0.01961 -0.01984 -0.09815 D5 -1.02893 -0.00974 0.00000 -0.00593 -0.00588 -1.03481 D6 2.02538 -0.01552 0.00000 -0.03040 -0.03029 1.99510 D7 -0.44290 -0.02313 0.00000 0.08310 0.08344 -0.35946 D8 1.69990 -0.02543 0.00000 0.09241 0.09255 1.79245 D9 -2.54616 -0.01885 0.00000 0.09404 0.09366 -2.45250 D10 -2.99048 0.00703 0.00000 0.03819 0.03819 -2.95229 D11 -0.84768 0.00474 0.00000 0.04750 0.04731 -0.80037 D12 1.18945 0.01132 0.00000 0.04913 0.04841 1.23786 D13 1.18973 0.02824 0.00000 0.04949 0.04912 1.23885 D14 -2.95065 0.02595 0.00000 0.05880 0.05824 -2.89242 D15 -0.91353 0.03253 0.00000 0.06043 0.05934 -0.85419 D16 1.05705 -0.00758 0.00000 0.00849 0.00846 1.06551 D17 -1.19102 -0.00137 0.00000 0.00574 0.00598 -1.18504 D18 2.97367 -0.00326 0.00000 -0.00976 -0.01047 2.96320 D19 -1.05894 -0.00023 0.00000 -0.01402 -0.01414 -1.07308 D20 2.97617 0.00598 0.00000 -0.01676 -0.01662 2.95955 D21 0.85767 0.00409 0.00000 -0.03226 -0.03307 0.82461 D22 -3.07406 -0.00288 0.00000 -0.00035 -0.00038 -3.07443 D23 0.96106 0.00334 0.00000 -0.00309 -0.00286 0.95820 D24 -1.15744 0.00145 0.00000 -0.01859 -0.01930 -1.17675 D25 -0.15992 0.00263 0.00000 -0.02260 -0.02265 -0.18256 D26 2.93998 -0.00277 0.00000 -0.03486 -0.03463 2.90534 D27 3.06893 0.00835 0.00000 0.00070 0.00029 3.06922 D28 -0.11437 0.00295 0.00000 -0.01155 -0.01169 -0.12606 D29 -0.51462 -0.03638 0.00000 0.05741 0.05753 -0.45709 D30 3.12532 0.00908 0.00000 0.00577 0.00594 3.13126 D31 1.23041 0.00547 0.00000 0.03836 0.03854 1.26894 D32 2.66802 -0.03100 0.00000 0.06995 0.06995 2.73797 D33 0.02478 0.01446 0.00000 0.01831 0.01836 0.04314 D34 -1.87013 0.01085 0.00000 0.05090 0.05095 -1.81918 D35 0.69068 0.04061 0.00000 -0.01582 -0.01603 0.67465 D36 2.76555 0.03781 0.00000 -0.01696 -0.01705 2.74850 D37 -1.43910 0.03379 0.00000 -0.02621 -0.02624 -1.46535 D38 -2.89356 -0.00257 0.00000 0.02750 0.02744 -2.86613 D39 -0.81869 -0.00537 0.00000 0.02636 0.02642 -0.79227 D40 1.25984 -0.00938 0.00000 0.01710 0.01723 1.27706 D41 -0.91416 -0.01043 0.00000 0.01443 0.01419 -0.89996 D42 1.16071 -0.01323 0.00000 0.01328 0.01318 1.17389 D43 -3.04394 -0.01725 0.00000 0.00403 0.00399 -3.03996 D44 -1.05464 0.01323 0.00000 -0.00415 -0.00411 -1.05875 D45 1.21882 0.00212 0.00000 -0.00443 -0.00385 1.21497 D46 -2.94222 -0.00665 0.00000 -0.00737 -0.00728 -2.94949 D47 1.03122 0.00248 0.00000 0.00145 0.00109 1.03231 D48 -2.97851 -0.00863 0.00000 0.00117 0.00135 -2.97715 D49 -0.85636 -0.01740 0.00000 -0.00177 -0.00207 -0.85843 D50 3.06380 0.01117 0.00000 0.00575 0.00545 3.06925 D51 -0.94593 0.00006 0.00000 0.00547 0.00571 -0.94021 D52 1.17622 -0.00871 0.00000 0.00253 0.00229 1.17851 D53 -0.20471 -0.00858 0.00000 -0.05060 -0.05025 -0.25496 D54 -2.35717 -0.00461 0.00000 -0.06233 -0.06213 -2.41930 D55 1.90582 -0.01636 0.00000 -0.06554 -0.06553 1.84029 D56 -2.31029 -0.01329 0.00000 -0.05980 -0.05960 -2.36989 D57 1.82044 -0.00932 0.00000 -0.07153 -0.07148 1.74896 D58 -0.19976 -0.02107 0.00000 -0.07474 -0.07488 -0.27464 D59 1.91855 -0.00163 0.00000 -0.04257 -0.04242 1.87614 D60 -0.23390 0.00234 0.00000 -0.05430 -0.05430 -0.28820 D61 -2.25411 -0.00941 0.00000 -0.05751 -0.05770 -2.31180 D62 0.45167 0.00179 0.00000 -0.04119 -0.04215 0.40952 D63 -1.68909 -0.00165 0.00000 -0.03411 -0.03434 -1.72343 D64 2.53625 -0.00307 0.00000 -0.03686 -0.03756 2.49869 D65 1.99743 0.01883 0.00000 0.04388 0.04432 2.04175 D66 0.19558 -0.01855 0.00000 0.05621 0.05680 0.25238 D67 -2.16157 -0.01208 0.00000 0.04758 0.04744 -2.11413 D68 -1.79249 0.05192 0.00000 -0.04178 -0.04133 -1.83382 D69 -0.00015 0.00565 0.00000 -0.00139 -0.00158 -0.00173 D70 -3.07549 -0.02340 0.00000 -0.03374 -0.03380 -3.10929 D71 0.00534 0.01249 0.00000 0.02505 0.02513 0.03046 D72 2.95537 0.01548 0.00000 0.02897 0.02897 2.98434 D73 -0.01800 -0.00356 0.00000 -0.00221 -0.00195 -0.01995 D74 1.94512 -0.01337 0.00000 -0.05105 -0.05123 1.89388 D75 -1.74762 -0.03806 0.00000 0.03192 0.03207 -1.71555 D76 -1.94419 0.00853 0.00000 0.04691 0.04749 -1.89670 D77 0.01892 -0.00127 0.00000 -0.00193 -0.00179 0.01713 D78 2.60937 -0.02597 0.00000 0.08104 0.08151 2.69088 D79 1.73763 0.06252 0.00000 0.00237 0.00236 1.74000 D80 -2.58244 0.05272 0.00000 -0.04647 -0.04692 -2.62936 D81 0.00801 0.02802 0.00000 0.03651 0.03638 0.04439 D82 1.98225 -0.03792 0.00000 -0.05653 -0.05667 1.92558 D83 -0.93130 -0.03847 0.00000 -0.05966 -0.05972 -0.99102 D84 -0.00820 -0.02512 0.00000 -0.03786 -0.03808 -0.04628 D85 -2.92175 -0.02567 0.00000 -0.04099 -0.04113 -2.96288 D86 -2.63836 0.02204 0.00000 -0.08898 -0.08883 -2.72719 D87 0.73128 0.02149 0.00000 -0.09211 -0.09188 0.63939 D88 -2.02289 -0.01776 0.00000 -0.01454 -0.01461 -2.03750 D89 1.03651 0.01875 0.00000 0.02559 0.02537 1.06188 D90 1.32492 0.04275 0.00000 -0.03413 -0.03408 1.29084 D91 -0.00508 -0.02146 0.00000 -0.02275 -0.02263 -0.02771 D92 3.05432 0.01504 0.00000 0.01738 0.01734 3.07166 D93 -2.35770 0.01891 0.00000 0.05044 0.05063 -2.30707 D94 2.59548 -0.04531 0.00000 0.06182 0.06208 2.65756 D95 -0.62830 -0.00880 0.00000 0.10195 0.10205 -0.52625 Item Value Threshold Converged? Maximum Force 0.164357 0.000450 NO RMS Force 0.031727 0.000300 NO Maximum Displacement 0.161380 0.001800 NO RMS Displacement 0.032223 0.001200 NO Predicted change in Energy= 2.613709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552856 -4.542258 2.971947 2 6 0 -1.242083 -5.773297 3.053403 3 6 0 -2.513695 -5.834534 2.477659 4 6 0 -3.116057 -4.612923 2.057488 5 6 0 -2.731370 -3.310988 2.717606 6 6 0 -1.266838 -3.196510 3.046934 7 1 0 0.464144 -4.455622 3.404997 8 1 0 -0.766623 -6.677390 3.453532 9 1 0 -3.013934 -6.795733 2.305927 10 1 0 -4.116239 -4.556623 1.581744 11 1 0 -2.959597 -2.451903 2.034676 12 1 0 -1.140409 -2.728842 4.058563 13 1 0 -0.772869 -2.469149 2.283254 14 1 0 -3.338606 -3.190350 3.655028 15 8 0 -1.190045 -2.450596 0.700401 16 6 0 -2.021335 -4.653958 0.841806 17 6 0 -0.636997 -4.629986 1.377532 18 1 0 -2.540968 -5.516393 0.384987 19 1 0 0.052338 -5.494811 1.364198 20 6 0 -0.153644 -3.226828 1.295672 21 8 0 0.863023 -2.648791 1.647371 22 6 0 -2.300055 -3.253107 0.393092 23 8 0 -3.323590 -2.694834 0.033979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413197 0.000000 3 C 2.399831 1.397222 0.000000 4 C 2.722357 2.418697 1.425383 0.000000 5 C 2.515282 2.897189 2.544257 1.509561 0.000000 6 C 1.525264 2.576914 2.972860 2.530778 1.505462 7 H 1.108750 2.184284 3.410114 3.828624 3.463236 8 H 2.199183 1.097063 2.171403 3.425025 3.966671 9 H 3.402740 2.177970 1.097103 2.199275 3.520337 10 H 3.824993 3.450631 2.236933 1.108994 2.181662 11 H 3.322719 3.875476 3.440531 2.166796 1.120940 12 H 2.194181 3.207708 3.745730 3.384855 2.160606 13 H 2.195560 3.425009 3.793953 3.183907 2.175565 14 H 3.170908 3.380677 3.009715 2.150668 1.123409 15 O 3.152933 4.071815 4.044964 3.197947 2.680499 16 C 2.589673 2.598330 2.076582 1.636454 2.413782 17 C 1.599042 2.117034 2.486606 2.570675 2.814597 18 H 3.404980 2.978850 2.116892 1.986012 3.215770 19 H 1.964300 2.146274 2.817753 3.361116 3.788117 20 C 2.167862 3.280065 3.710399 3.358200 2.945106 21 O 2.710061 4.021310 4.715990 4.456353 3.808355 22 C 3.371218 3.814174 3.324880 2.298950 2.364900 23 O 4.440900 4.788166 4.060199 2.795840 2.816420 6 7 8 9 10 6 C 0.000000 7 H 2.170223 0.000000 8 H 3.540064 2.540354 0.000000 9 H 4.068887 4.333717 2.526145 0.000000 10 H 3.480772 4.930959 4.384195 2.598679 0.000000 11 H 2.108207 4.196983 4.967597 4.352630 2.443934 12 H 1.121647 2.446121 4.012083 4.808475 4.281469 13 H 1.164589 2.595107 4.367937 4.872598 4.003471 14 H 2.159175 4.015512 4.337642 3.863194 2.601907 15 O 2.463433 3.751175 5.062095 4.978404 3.711432 16 C 2.748819 3.575876 3.534075 2.777788 2.223872 17 C 2.288767 2.313769 2.918636 3.346970 3.486002 18 H 3.753828 4.390489 3.729903 2.355932 2.198833 19 H 3.139110 2.326877 2.536633 3.461398 4.278383 20 C 2.075340 2.518104 4.115638 4.683904 4.189552 21 O 2.606737 2.552056 4.706121 5.715035 5.332652 22 C 2.848442 4.261268 4.841840 4.088858 2.531911 23 O 3.682364 5.367593 5.838850 4.698405 2.547573 11 12 13 14 15 11 H 0.000000 12 H 2.735372 0.000000 13 H 2.200878 1.831461 0.000000 14 H 1.820575 2.282082 2.997482 0.000000 15 O 2.216214 3.370036 1.637011 3.727381 0.000000 16 C 2.674381 3.850925 2.899970 3.433885 2.359203 17 C 3.251208 3.325012 2.346915 3.815525 2.348215 18 H 3.505398 4.819457 4.001910 4.091438 3.365054 19 H 4.333656 4.041390 3.268066 4.696482 3.354309 20 C 3.003332 2.975779 1.390264 3.963820 1.425135 21 O 3.847231 3.135920 1.764302 4.688033 2.269608 22 C 1.942092 3.880118 2.553350 3.423851 1.403775 23 O 2.047997 4.578723 3.408275 3.654826 2.248506 16 17 18 19 20 16 C 0.000000 17 C 1.484577 0.000000 18 H 1.105666 2.322922 0.000000 19 H 2.297836 1.106021 2.772104 0.000000 20 C 2.393943 1.486332 3.430856 2.278348 0.000000 21 O 3.604046 2.499602 4.626436 2.972747 1.221242 22 C 1.497134 2.372905 2.276086 3.391465 2.328609 23 O 2.487291 3.573196 2.949050 4.583257 3.453033 21 22 23 21 O 0.000000 22 C 3.455933 0.000000 23 O 4.486967 1.219941 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055550 -1.327034 0.232275 2 6 0 -2.213438 -0.648151 -0.209924 3 6 0 -2.145857 0.744860 -0.294677 4 6 0 -1.013864 1.394618 0.278143 5 6 0 -0.261505 0.746048 1.414843 6 6 0 -0.117111 -0.746877 1.285451 7 1 0 -1.063640 -2.433613 0.301138 8 1 0 -3.096258 -1.187216 -0.575420 9 1 0 -2.912375 1.319386 -0.829470 10 1 0 -0.862915 2.493040 0.254682 11 1 0 0.782398 1.151304 1.465260 12 1 0 -0.281443 -1.232287 2.283181 13 1 0 0.980723 -0.986034 0.979131 14 1 0 -0.784594 0.991607 2.378236 15 8 0 1.813116 -0.056686 -0.080698 16 6 0 -0.192245 0.782073 -0.997676 17 6 0 -0.249685 -0.701392 -0.999020 18 1 0 -0.722244 1.467036 -1.685007 19 1 0 -0.835208 -1.302550 -1.719473 20 6 0 1.015411 -1.195090 -0.394887 21 8 0 1.452562 -2.297363 -0.102785 22 6 0 1.153522 1.128964 -0.440912 23 8 0 1.644008 2.185451 -0.078262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2742162 1.2044918 0.8107130 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 496.0256124629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996589 -0.008118 -0.001797 0.082104 Ang= -9.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.147589974948 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011702727 0.026180136 0.004465879 2 6 -0.092993842 -0.071626437 0.046511895 3 6 0.023044533 -0.065515682 0.108725295 4 6 0.026145752 0.025486206 -0.026133601 5 6 -0.023058723 0.000695835 0.053660883 6 6 -0.042175252 -0.002713941 0.110346691 7 1 0.004037874 -0.005086817 0.000273147 8 1 0.001877771 0.000486392 -0.000810599 9 1 -0.002192998 -0.000076290 0.003663697 10 1 -0.008283019 -0.007326174 0.009524486 11 1 -0.015116689 0.010470972 0.020018210 12 1 0.000838065 -0.001106741 -0.000652378 13 1 -0.048830732 0.040607197 0.111911069 14 1 -0.000798649 0.000998166 -0.000474386 15 8 -0.007388243 0.022085490 -0.081139905 16 6 -0.040974345 0.026998139 -0.027769292 17 6 0.067188693 -0.005858961 -0.010298714 18 1 0.023450635 -0.003573541 -0.039150472 19 1 0.010007462 -0.003816500 -0.044864120 20 6 0.049431058 -0.005088494 -0.137751271 21 8 0.058125666 0.006284270 -0.029043637 22 6 0.030825077 0.005308584 -0.047272887 23 8 -0.001457369 0.006188191 -0.023739989 ------------------------------------------------------------------- Cartesian Forces: Max 0.137751271 RMS 0.041546774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.182096205 RMS 0.029812992 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 --- 0.00969 0.01166 0.01500 0.01788 0.01811 Eigenvalues --- 0.01991 0.02178 0.02298 0.02950 0.03040 Eigenvalues --- 0.03378 0.03427 0.03625 0.03797 0.03946 Eigenvalues --- 0.04243 0.04801 0.05109 0.05648 0.06291 Eigenvalues --- 0.06516 0.06765 0.07429 0.07785 0.08377 Eigenvalues --- 0.08855 0.09776 0.10006 0.10738 0.11340 Eigenvalues --- 0.12101 0.14405 0.15867 0.15969 0.17153 Eigenvalues --- 0.17747 0.18471 0.20931 0.23092 0.23677 Eigenvalues --- 0.24446 0.26703 0.26933 0.27696 0.30544 Eigenvalues --- 0.31047 0.31300 0.31379 0.31436 0.32683 Eigenvalues --- 0.32687 0.33047 0.33054 0.33670 0.34078 Eigenvalues --- 0.34078 0.37448 0.39087 0.39806 0.42459 Eigenvalues --- 0.43949 0.96157 0.962511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D72 D68 D87 D71 D70 1 0.25108 -0.22540 -0.21467 0.21069 -0.20718 D83 D85 D69 D65 D66 1 -0.20571 -0.19703 -0.18488 -0.17541 -0.17291 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05833 0.05833 0.25281 0.03625 2 R2 0.02328 0.02328 0.00487 0.01166 3 R3 0.00532 0.00532 0.02514 0.01500 4 R4 -0.01517 -0.01517 0.00038 0.01788 5 R5 -0.03181 -0.03181 -0.02100 0.01811 6 R6 -0.00189 -0.00189 0.00435 0.01991 7 R7 0.04834 0.04834 0.01235 0.02178 8 R8 -0.00188 -0.00188 -0.00102 0.02298 9 R9 0.01350 0.01350 0.00278 0.02950 10 R10 0.00535 0.00535 0.01184 0.03040 11 R11 -0.00398 -0.00398 -0.00678 0.03378 12 R12 -0.00280 -0.00280 -0.01560 0.03427 13 R13 -0.00104 -0.00104 -0.00308 0.00969 14 R14 -0.00196 -0.00196 -0.00050 0.03797 15 R15 -0.00124 -0.00124 -0.00524 0.03946 16 R16 -0.00280 -0.00280 0.02322 0.04243 17 R17 0.60129 0.60129 -0.00458 0.04801 18 R18 -0.00109 -0.00109 -0.00045 0.05109 19 R19 0.00087 0.00087 -0.00218 0.05648 20 R20 0.04472 0.04472 0.01114 0.06291 21 R21 0.00920 0.00920 -0.00363 0.06516 22 R22 0.00970 0.00970 0.02251 0.06765 23 R23 0.00925 0.00925 -0.00504 0.07429 24 R24 0.01146 0.01146 0.00695 0.07785 25 R25 0.00153 0.00153 -0.03276 0.08377 26 R26 0.00131 0.00131 -0.01585 0.08855 27 A1 -0.04811 -0.04811 0.01239 0.09776 28 A2 -0.01130 -0.01130 0.00369 0.10006 29 A3 0.07369 0.07369 0.03523 0.10738 30 A4 -0.00867 -0.00867 0.01264 0.11340 31 A5 0.07225 0.07225 -0.00390 0.12101 32 A6 -0.03362 -0.03362 0.00086 0.14405 33 A7 -0.00770 -0.00770 0.00332 0.15867 34 A8 -0.01346 -0.01346 0.00296 0.15969 35 A9 0.02250 0.02250 0.01901 0.17153 36 A10 -0.01651 -0.01651 -0.03353 0.17747 37 A11 0.02290 0.02290 -0.00825 0.18471 38 A12 -0.00655 -0.00655 0.01270 0.20931 39 A13 -0.03360 -0.03360 0.07271 0.23092 40 A14 -0.01210 -0.01210 -0.00374 0.23677 41 A15 0.08389 0.08389 0.02100 0.24446 42 A16 -0.01187 -0.01187 0.03417 0.26703 43 A17 0.05083 0.05083 0.02902 0.26933 44 A18 -0.00068 -0.00068 -0.01534 0.27696 45 A19 -0.01323 -0.01323 0.01732 0.30544 46 A20 0.00113 0.00113 0.00790 0.31047 47 A21 0.00600 0.00600 0.00026 0.31300 48 A22 -0.00225 -0.00225 -0.00101 0.31379 49 A23 0.00462 0.00462 -0.00011 0.31436 50 A24 0.00430 0.00430 0.00009 0.32683 51 A25 -0.00290 -0.00290 -0.00148 0.32687 52 A26 -0.01713 -0.01713 -0.00299 0.33047 53 A27 0.01588 0.01588 0.00038 0.33054 54 A28 0.00432 0.00432 0.04417 0.33670 55 A29 -0.00445 -0.00445 -0.00011 0.34078 56 A30 0.00513 0.00513 -0.00047 0.34078 57 A31 -0.02359 -0.02359 0.00821 0.37448 58 A32 0.00475 0.00475 0.01672 0.39087 59 A33 -0.00629 -0.00629 0.03256 0.39806 60 A34 0.06577 0.06577 -0.01023 0.42459 61 A35 0.09557 0.09557 -0.05285 0.43949 62 A36 -0.04261 -0.04261 0.01962 0.96157 63 A37 -0.00790 -0.00790 -0.00350 0.96251 64 A38 -0.02611 -0.02611 0.000001000.00000 65 A39 -0.02323 -0.02323 0.000001000.00000 66 A40 0.07578 0.07578 0.000001000.00000 67 A41 0.09958 0.09958 0.000001000.00000 68 A42 -0.04086 -0.04086 0.000001000.00000 69 A43 -0.00831 -0.00831 0.000001000.00000 70 A44 -0.02438 -0.02438 0.000001000.00000 71 A45 0.13928 0.13928 0.000001000.00000 72 A46 -0.14604 -0.14604 0.000001000.00000 73 A47 0.03437 0.03437 0.000001000.00000 74 A48 0.00558 0.00558 0.000001000.00000 75 A49 -0.00172 -0.00172 0.000001000.00000 76 A50 -0.00352 -0.00352 0.000001000.00000 77 A51 0.00600 0.00600 0.000001000.00000 78 A52 -0.00258 -0.00258 0.000001000.00000 79 A53 -0.00419 -0.00419 0.000001000.00000 80 D1 0.13235 0.13235 0.000001000.00000 81 D2 0.14749 0.14749 0.000001000.00000 82 D3 -0.00282 -0.00282 0.000001000.00000 83 D4 0.01232 0.01232 0.000001000.00000 84 D5 0.00120 0.00120 0.000001000.00000 85 D6 0.01634 0.01634 0.000001000.00000 86 D7 -0.16419 -0.16419 0.000001000.00000 87 D8 -0.17336 -0.17336 0.000001000.00000 88 D9 -0.16738 -0.16738 0.000001000.00000 89 D10 -0.04105 -0.04105 0.000001000.00000 90 D11 -0.05022 -0.05022 0.000001000.00000 91 D12 -0.04424 -0.04424 0.000001000.00000 92 D13 -0.03469 -0.03469 0.000001000.00000 93 D14 -0.04386 -0.04386 0.000001000.00000 94 D15 -0.03788 -0.03788 0.000001000.00000 95 D16 -0.02027 -0.02027 0.000001000.00000 96 D17 -0.00874 -0.00874 0.000001000.00000 97 D18 0.01412 0.01412 0.000001000.00000 98 D19 0.02036 0.02036 0.000001000.00000 99 D20 0.03189 0.03189 0.000001000.00000 100 D21 0.05475 0.05475 0.000001000.00000 101 D22 -0.00091 -0.00091 0.000001000.00000 102 D23 0.01063 0.01063 0.000001000.00000 103 D24 0.03348 0.03348 0.000001000.00000 104 D25 0.03287 0.03287 0.000001000.00000 105 D26 0.02905 0.02905 0.000001000.00000 106 D27 0.02033 0.02033 0.000001000.00000 107 D28 0.01651 0.01651 0.000001000.00000 108 D29 -0.15561 -0.15561 0.000001000.00000 109 D30 0.00482 0.00482 0.000001000.00000 110 D31 -0.04873 -0.04873 0.000001000.00000 111 D32 -0.15277 -0.15277 0.000001000.00000 112 D33 0.00767 0.00767 0.000001000.00000 113 D34 -0.04588 -0.04588 0.000001000.00000 114 D35 0.11099 0.11099 0.000001000.00000 115 D36 0.10014 0.10014 0.000001000.00000 116 D37 0.10962 0.10962 0.000001000.00000 117 D38 -0.03163 -0.03163 0.000001000.00000 118 D39 -0.04248 -0.04248 0.000001000.00000 119 D40 -0.03300 -0.03300 0.000001000.00000 120 D41 -0.01073 -0.01073 0.000001000.00000 121 D42 -0.02157 -0.02157 0.000001000.00000 122 D43 -0.01209 -0.01209 0.000001000.00000 123 D44 0.01363 0.01363 0.000001000.00000 124 D45 -0.00286 -0.00286 0.000001000.00000 125 D46 -0.01711 -0.01711 0.000001000.00000 126 D47 -0.00713 -0.00713 0.000001000.00000 127 D48 -0.02362 -0.02362 0.000001000.00000 128 D49 -0.03787 -0.03787 0.000001000.00000 129 D50 0.00111 0.00111 0.000001000.00000 130 D51 -0.01538 -0.01538 0.000001000.00000 131 D52 -0.02963 -0.02963 0.000001000.00000 132 D53 0.04661 0.04661 0.000001000.00000 133 D54 0.06763 0.06763 0.000001000.00000 134 D55 0.06164 0.06164 0.000001000.00000 135 D56 0.05474 0.05474 0.000001000.00000 136 D57 0.07575 0.07575 0.000001000.00000 137 D58 0.06977 0.06977 0.000001000.00000 138 D59 0.04862 0.04862 0.000001000.00000 139 D60 0.06963 0.06963 0.000001000.00000 140 D61 0.06364 0.06364 0.000001000.00000 141 D62 0.04821 0.04821 0.000001000.00000 142 D63 0.04481 0.04481 0.000001000.00000 143 D64 0.03928 0.03928 0.000001000.00000 144 D65 -0.02113 -0.02113 0.000001000.00000 145 D66 -0.10648 -0.10648 0.000001000.00000 146 D67 -0.08365 -0.08365 0.000001000.00000 147 D68 0.13940 0.13940 0.000001000.00000 148 D69 0.01246 0.01246 0.000001000.00000 149 D70 0.00412 0.00412 0.000001000.00000 150 D71 -0.01104 -0.01104 0.000001000.00000 151 D72 -0.01501 -0.01501 0.000001000.00000 152 D73 0.00212 0.00212 0.000001000.00000 153 D74 0.05889 0.05889 0.000001000.00000 154 D75 -0.10043 -0.10043 0.000001000.00000 155 D76 -0.05733 -0.05733 0.000001000.00000 156 D77 -0.00055 -0.00055 0.000001000.00000 157 D78 -0.15987 -0.15987 0.000001000.00000 158 D79 0.10412 0.10412 0.000001000.00000 159 D80 0.16090 0.16090 0.000001000.00000 160 D81 0.00158 0.00158 0.000001000.00000 161 D82 0.02915 0.02915 0.000001000.00000 162 D83 0.03338 0.03338 0.000001000.00000 163 D84 0.00561 0.00561 0.000001000.00000 164 D85 0.00984 0.00984 0.000001000.00000 165 D86 0.16200 0.16200 0.000001000.00000 166 D87 0.16623 0.16623 0.000001000.00000 167 D88 -0.01656 -0.01656 0.000001000.00000 168 D89 -0.00610 -0.00610 0.000001000.00000 169 D90 0.10995 0.10995 0.000001000.00000 170 D91 -0.00841 -0.00841 0.000001000.00000 171 D92 0.00204 0.00204 0.000001000.00000 172 D93 -0.05096 -0.05096 0.000001000.00000 173 D94 -0.16933 -0.16933 0.000001000.00000 174 D95 -0.15887 -0.15887 0.000001000.00000 RFO step: Lambda0=2.715855721D-01 Lambda=-8.64838343D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.02909496 RMS(Int)= 0.00235721 Iteration 2 RMS(Cart)= 0.00253137 RMS(Int)= 0.00047384 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00047380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67056 0.08411 0.00000 -0.00205 -0.00207 2.66849 R2 2.88233 0.01242 0.00000 -0.00506 -0.00499 2.87734 R3 2.09523 0.00341 0.00000 -0.00200 -0.00200 2.09324 R4 3.02175 0.11582 0.00000 0.09488 0.09542 3.11717 R5 2.64037 -0.05509 0.00000 -0.00804 -0.00798 2.63239 R6 2.07315 0.00012 0.00000 0.00121 0.00121 2.07435 R7 2.69358 0.07204 0.00000 -0.00374 -0.00366 2.68993 R8 2.07322 0.00049 0.00000 0.00153 0.00153 2.07475 R9 2.85266 0.03307 0.00000 0.00078 0.00126 2.85392 R10 2.09569 0.00301 0.00000 -0.00313 -0.00313 2.09256 R11 3.09245 0.13232 0.00000 0.08068 0.08035 3.17280 R12 2.84491 0.00464 0.00000 0.00446 0.00505 2.84997 R13 2.11827 -0.00109 0.00000 0.00254 0.00254 2.12081 R14 2.12294 0.00014 0.00000 0.00096 0.00096 2.12389 R15 2.11961 -0.00096 0.00000 -0.00037 -0.00037 2.11924 R16 2.20075 0.06901 0.00000 0.04651 0.04705 2.24780 R17 2.62722 0.18210 0.00000 -0.22722 -0.22747 2.39975 R18 2.69312 0.04087 0.00000 0.02333 0.02293 2.71605 R19 2.65275 -0.00067 0.00000 -0.00415 -0.00492 2.64783 R20 2.80544 0.03613 0.00000 -0.00656 -0.00649 2.79896 R21 2.08941 0.00794 0.00000 -0.00280 -0.00280 2.08661 R22 2.82917 0.03693 0.00000 0.00256 0.00243 2.83161 R23 2.09008 0.00976 0.00000 -0.00161 -0.00161 2.08847 R24 2.80876 0.04997 0.00000 0.01433 0.01377 2.82253 R25 2.30781 0.04300 0.00000 0.01151 0.01151 2.31932 R26 2.30535 0.01104 0.00000 -0.00022 -0.00022 2.30513 A1 2.13820 -0.01146 0.00000 0.02763 0.02681 2.16501 A2 2.08622 -0.00630 0.00000 -0.00387 -0.00425 2.08197 A3 1.55481 0.03290 0.00000 -0.01890 -0.01864 1.53617 A4 1.91901 0.00136 0.00000 0.00544 0.00492 1.92394 A5 1.64366 0.01820 0.00000 -0.03033 -0.02992 1.61373 A6 2.02862 -0.02519 0.00000 0.00182 0.00210 2.03072 A7 2.04687 -0.00353 0.00000 0.00006 -0.00044 2.04643 A8 2.12649 0.00056 0.00000 0.00973 0.00984 2.13632 A9 2.10436 0.00242 0.00000 -0.01209 -0.01190 2.09246 A10 2.05840 -0.00075 0.00000 0.00552 0.00497 2.06337 A11 2.11516 0.00028 0.00000 -0.01262 -0.01238 2.10278 A12 2.10836 0.00016 0.00000 0.00635 0.00657 2.11493 A13 2.09736 -0.01213 0.00000 0.01754 0.01657 2.11394 A14 2.15448 -0.00840 0.00000 -0.00555 -0.00615 2.14832 A15 1.48549 0.03578 0.00000 -0.02556 -0.02528 1.46021 A16 1.95372 0.00371 0.00000 0.00945 0.00940 1.96313 A17 1.74772 0.01862 0.00000 -0.01057 -0.01018 1.73755 A18 1.86075 -0.01645 0.00000 -0.01386 -0.01418 1.84657 A19 1.99232 -0.01054 0.00000 0.00054 0.00029 1.99261 A20 1.92057 0.00685 0.00000 0.00350 0.00368 1.92424 A21 1.89628 0.00439 0.00000 -0.00513 -0.00518 1.89110 A22 1.84737 0.00130 0.00000 0.00567 0.00575 1.85312 A23 1.91254 0.00712 0.00000 0.00665 0.00670 1.91924 A24 1.89234 -0.00942 0.00000 -0.01172 -0.01176 1.88058 A25 1.95792 0.00387 0.00000 -0.00420 -0.00545 1.95248 A26 1.93848 -0.00359 0.00000 0.01588 0.01659 1.95507 A27 1.89681 -0.00408 0.00000 -0.01098 -0.01140 1.88541 A28 1.91628 0.00119 0.00000 0.01072 0.01074 1.92703 A29 1.89301 -0.00561 0.00000 -0.00797 -0.00673 1.88628 A30 1.85794 0.00831 0.00000 -0.00434 -0.00491 1.85303 A31 1.89057 0.03712 0.00000 0.04975 0.04960 1.94017 A32 1.93382 -0.00181 0.00000 -0.00760 -0.00780 1.92602 A33 1.93404 -0.02324 0.00000 -0.01021 -0.01024 1.92380 A34 1.58289 0.01091 0.00000 -0.04366 -0.04307 1.53982 A35 1.64552 0.06068 0.00000 -0.01006 -0.01035 1.63516 A36 2.21421 -0.00575 0.00000 0.02579 0.02468 2.23889 A37 1.84071 -0.00272 0.00000 0.00567 0.00583 1.84654 A38 2.11592 -0.01392 0.00000 0.00165 0.00012 2.11604 A39 1.99300 -0.02056 0.00000 -0.00914 -0.00936 1.98364 A40 1.59292 0.00702 0.00000 -0.04926 -0.04845 1.54447 A41 1.55681 0.04270 0.00000 -0.01942 -0.01937 1.53744 A42 2.17026 -0.00161 0.00000 0.02828 0.02688 2.19714 A43 1.87403 -0.00910 0.00000 -0.00398 -0.00466 1.86937 A44 2.13509 -0.00214 0.00000 0.01497 0.01334 2.14843 A45 1.24080 0.06654 0.00000 -0.03162 -0.03117 1.20963 A46 1.90766 -0.06323 0.00000 0.03622 0.03529 1.94295 A47 1.47893 0.03305 0.00000 0.03255 0.03263 1.51156 A48 1.87623 0.00013 0.00000 -0.00047 0.00009 1.87632 A49 2.05770 0.00734 0.00000 0.00618 0.00561 2.06331 A50 2.34857 -0.00633 0.00000 -0.00375 -0.00514 2.34343 A51 1.89874 0.01245 0.00000 0.00546 0.00545 1.90418 A52 2.05585 -0.01322 0.00000 -0.00407 -0.00425 2.05160 A53 2.30853 0.00172 0.00000 0.00365 0.00350 2.31203 D1 0.61220 0.03336 0.00000 -0.05655 -0.05711 0.55510 D2 -2.64107 0.02791 0.00000 -0.08070 -0.08110 -2.72217 D3 -3.12806 0.00187 0.00000 0.00180 0.00126 -3.12680 D4 -0.09815 -0.00359 0.00000 -0.02235 -0.02273 -0.12088 D5 -1.03481 -0.00884 0.00000 -0.00941 -0.00932 -1.04413 D6 1.99510 -0.01430 0.00000 -0.03356 -0.03331 1.96178 D7 -0.35946 -0.02755 0.00000 0.08357 0.08388 -0.27558 D8 1.79245 -0.02584 0.00000 0.10624 0.10641 1.89886 D9 -2.45250 -0.02025 0.00000 0.10345 0.10295 -2.34955 D10 -2.95229 0.00316 0.00000 0.03383 0.03365 -2.91863 D11 -0.80037 0.00487 0.00000 0.05649 0.05618 -0.74419 D12 1.23786 0.01046 0.00000 0.05370 0.05273 1.29059 D13 1.23885 0.02218 0.00000 0.04420 0.04357 1.28242 D14 -2.89242 0.02389 0.00000 0.06686 0.06610 -2.82632 D15 -0.85419 0.02948 0.00000 0.06407 0.06265 -0.79154 D16 1.06551 -0.00820 0.00000 0.00616 0.00617 1.07169 D17 -1.18504 -0.00245 0.00000 0.00615 0.00613 -1.17891 D18 2.96320 -0.00103 0.00000 -0.00861 -0.00900 2.95420 D19 -1.07308 0.00028 0.00000 -0.01927 -0.01948 -1.09256 D20 2.95955 0.00604 0.00000 -0.01928 -0.01952 2.94003 D21 0.82461 0.00745 0.00000 -0.03404 -0.03465 0.78996 D22 -3.07443 -0.00404 0.00000 -0.00865 -0.00873 -3.08317 D23 0.95820 0.00172 0.00000 -0.00867 -0.00878 0.94942 D24 -1.17675 0.00314 0.00000 -0.02343 -0.02390 -1.20065 D25 -0.18256 0.00412 0.00000 -0.01762 -0.01760 -0.20017 D26 2.90534 -0.00244 0.00000 -0.03325 -0.03288 2.87247 D27 3.06922 0.00962 0.00000 0.00475 0.00431 3.07353 D28 -0.12606 0.00306 0.00000 -0.01088 -0.01096 -0.13702 D29 -0.45709 -0.03789 0.00000 0.06364 0.06385 -0.39324 D30 3.13126 0.00721 0.00000 0.00255 0.00296 3.13422 D31 1.26894 0.00417 0.00000 0.03679 0.03700 1.30594 D32 2.73797 -0.03136 0.00000 0.07981 0.07984 2.81781 D33 0.04314 0.01374 0.00000 0.01872 0.01895 0.06209 D34 -1.81918 0.01070 0.00000 0.05296 0.05299 -1.76619 D35 0.67465 0.03898 0.00000 -0.03120 -0.03141 0.64323 D36 2.74850 0.03854 0.00000 -0.02108 -0.02119 2.72731 D37 -1.46535 0.03373 0.00000 -0.03633 -0.03640 -1.50174 D38 -2.86613 -0.00370 0.00000 0.01944 0.01952 -2.84661 D39 -0.79227 -0.00415 0.00000 0.02956 0.02974 -0.76253 D40 1.27706 -0.00895 0.00000 0.01431 0.01453 1.29160 D41 -0.89996 -0.01155 0.00000 0.00170 0.00152 -0.89844 D42 1.17389 -0.01200 0.00000 0.01182 0.01174 1.18563 D43 -3.03996 -0.01680 0.00000 -0.00343 -0.00346 -3.04342 D44 -1.05875 0.00955 0.00000 -0.00803 -0.00791 -1.06666 D45 1.21497 0.00079 0.00000 -0.00474 -0.00443 1.21054 D46 -2.94949 -0.00852 0.00000 -0.00784 -0.00790 -2.95739 D47 1.03231 0.00292 0.00000 0.00574 0.00542 1.03772 D48 -2.97715 -0.00584 0.00000 0.00903 0.00889 -2.96826 D49 -0.85843 -0.01516 0.00000 0.00593 0.00543 -0.85300 D50 3.06925 0.00914 0.00000 0.00680 0.00668 3.07593 D51 -0.94021 0.00038 0.00000 0.01009 0.01016 -0.93005 D52 1.17851 -0.00894 0.00000 0.00699 0.00670 1.18520 D53 -0.25496 -0.00343 0.00000 -0.03768 -0.03731 -0.29227 D54 -2.41930 -0.00241 0.00000 -0.06309 -0.06294 -2.48224 D55 1.84029 -0.00984 0.00000 -0.05927 -0.05911 1.78118 D56 -2.36989 -0.00654 0.00000 -0.04633 -0.04613 -2.41601 D57 1.74896 -0.00553 0.00000 -0.07174 -0.07176 1.67720 D58 -0.27464 -0.01295 0.00000 -0.06792 -0.06793 -0.34257 D59 1.87614 0.00025 0.00000 -0.03897 -0.03880 1.83734 D60 -0.28820 0.00127 0.00000 -0.06438 -0.06444 -0.35264 D61 -2.31180 -0.00616 0.00000 -0.06056 -0.06060 -2.37240 D62 0.40952 0.00173 0.00000 -0.04209 -0.04339 0.36613 D63 -1.72343 0.00292 0.00000 -0.02544 -0.02604 -1.74947 D64 2.49869 -0.00005 0.00000 -0.03159 -0.03257 2.46612 D65 2.04175 0.01476 0.00000 0.03729 0.03773 2.07947 D66 0.25238 -0.02146 0.00000 0.05663 0.05727 0.30965 D67 -2.11413 -0.01376 0.00000 0.03929 0.03834 -2.07580 D68 -1.83382 0.05890 0.00000 -0.02724 -0.02676 -1.86058 D69 -0.00173 0.00602 0.00000 0.00468 0.00453 0.00281 D70 -3.10929 -0.02219 0.00000 -0.04376 -0.04399 3.12990 D71 0.03046 0.00761 0.00000 0.00678 0.00686 0.03732 D72 2.98434 0.01244 0.00000 0.03055 0.03048 3.01482 D73 -0.01995 -0.00101 0.00000 0.00249 0.00258 -0.01737 D74 1.89388 -0.01050 0.00000 -0.05465 -0.05516 1.83872 D75 -1.71555 -0.03832 0.00000 0.03032 0.03053 -1.68502 D76 -1.89670 0.00841 0.00000 0.05657 0.05719 -1.83951 D77 0.01713 -0.00108 0.00000 -0.00057 -0.00054 0.01658 D78 2.69088 -0.02890 0.00000 0.08440 0.08514 2.77602 D79 1.74000 0.05793 0.00000 -0.00997 -0.01016 1.72983 D80 -2.62936 0.04844 0.00000 -0.06711 -0.06790 -2.69726 D81 0.04439 0.02062 0.00000 0.01786 0.01778 0.06218 D82 1.92558 -0.02300 0.00000 -0.02872 -0.02898 1.89660 D83 -0.99102 -0.02687 0.00000 -0.05611 -0.05634 -1.04735 D84 -0.04628 -0.01806 0.00000 -0.01572 -0.01585 -0.06213 D85 -2.96288 -0.02193 0.00000 -0.04312 -0.04320 -3.00608 D86 -2.72719 0.02541 0.00000 -0.08598 -0.08580 -2.81299 D87 0.63939 0.02154 0.00000 -0.11338 -0.11315 0.52624 D88 -2.03750 -0.00862 0.00000 0.00249 0.00270 -2.03480 D89 1.06188 0.02681 0.00000 0.06289 0.06275 1.12463 D90 1.29084 0.04033 0.00000 -0.04020 -0.04009 1.25075 D91 -0.02771 -0.01705 0.00000 -0.01427 -0.01411 -0.04183 D92 3.07166 0.01838 0.00000 0.04613 0.04594 3.11760 D93 -2.30707 0.01343 0.00000 0.04719 0.04727 -2.25980 D94 2.65756 -0.04396 0.00000 0.07312 0.07325 2.73081 D95 -0.52625 -0.00852 0.00000 0.13352 0.13330 -0.39295 Item Value Threshold Converged? Maximum Force 0.182096 0.000450 NO RMS Force 0.029813 0.000300 NO Maximum Displacement 0.156366 0.001800 NO RMS Displacement 0.029492 0.001200 NO Predicted change in Energy= 4.668102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565013 -4.549190 3.011343 2 6 0 -1.247051 -5.784935 3.053701 3 6 0 -2.507466 -5.838415 2.462991 4 6 0 -3.126003 -4.613520 2.084509 5 6 0 -2.728251 -3.306647 2.728454 6 6 0 -1.256231 -3.192730 3.036120 7 1 0 0.445561 -4.472411 3.458363 8 1 0 -0.772494 -6.706649 3.414514 9 1 0 -2.976488 -6.805272 2.238003 10 1 0 -4.122109 -4.562601 1.603497 11 1 0 -2.972854 -2.448141 2.048265 12 1 0 -1.100401 -2.659198 4.010141 13 1 0 -0.756325 -2.509557 2.200508 14 1 0 -3.328127 -3.179233 3.670314 15 8 0 -1.216140 -2.433142 0.727014 16 6 0 -2.013152 -4.655137 0.828016 17 6 0 -0.633089 -4.633291 1.365358 18 1 0 -2.570403 -5.511127 0.408519 19 1 0 0.058479 -5.494190 1.409900 20 6 0 -0.167732 -3.214633 1.323552 21 8 0 0.863869 -2.641133 1.660065 22 6 0 -2.304497 -3.250646 0.394666 23 8 0 -3.322390 -2.703631 0.003982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412103 0.000000 3 C 2.394977 1.392999 0.000000 4 C 2.724303 2.417024 1.423448 0.000000 5 C 2.510684 2.905452 2.555204 1.510228 0.000000 6 C 1.522623 2.592281 2.982234 2.533823 1.508137 7 H 1.107692 2.179772 3.402514 3.829289 3.459025 8 H 2.204591 1.097701 2.160869 3.418933 3.981919 9 H 3.391632 2.167349 1.097912 2.202201 3.541545 10 H 3.825590 3.444292 2.230135 1.107336 2.187645 11 H 3.337607 3.888893 3.447106 2.171091 1.122283 12 H 2.203703 3.272081 3.805382 3.410352 2.170670 13 H 2.203215 3.420066 3.770503 3.171039 2.191476 14 H 3.153700 3.391279 3.033540 2.147746 1.123916 15 O 3.181161 4.080311 4.034479 3.200690 2.656172 16 C 2.622069 2.610944 2.077893 1.678972 2.437510 17 C 1.649537 2.133948 2.484032 2.594646 2.829790 18 H 3.423683 2.970391 2.081330 1.980740 3.204176 19 H 1.961221 2.119204 2.794919 3.372181 3.780184 20 C 2.188039 3.280975 3.695526 3.359659 2.922066 21 O 2.740135 4.035058 4.715210 4.470967 3.806270 22 C 3.399855 3.822470 3.318993 2.321178 2.372608 23 O 4.478106 4.806480 4.066657 2.831049 2.852960 6 7 8 9 10 6 C 0.000000 7 H 2.170707 0.000000 8 H 3.567186 2.545074 0.000000 9 H 4.080041 4.317631 2.500299 0.000000 10 H 3.484568 4.930748 4.369971 2.597040 0.000000 11 H 2.115907 4.215638 4.984286 4.361261 2.447355 12 H 1.121452 2.445853 4.104163 4.883657 4.306460 13 H 1.189486 2.622885 4.369171 4.835669 3.987470 14 H 2.166827 3.994741 4.363411 3.914502 2.610718 15 O 2.431162 3.792114 5.067775 4.949487 3.707759 16 C 2.754503 3.605188 3.526742 2.745753 2.248919 17 C 2.292371 2.360092 2.918439 3.312179 3.497852 18 H 3.742499 4.413221 3.701049 2.277439 2.176112 19 H 3.109626 2.321652 2.485770 3.408184 4.287500 20 C 2.029334 2.552558 4.114856 4.649518 4.187182 21 O 2.587008 2.600468 4.720614 5.694067 5.343709 22 C 2.842445 4.294387 4.838437 4.060151 2.546805 23 O 3.701634 5.409139 5.844472 4.683370 2.579491 11 12 13 14 15 11 H 0.000000 12 H 2.720217 0.000000 13 H 2.222600 1.848121 0.000000 14 H 1.814320 2.312722 3.036933 0.000000 15 O 2.198175 3.292935 1.545462 3.698670 0.000000 16 C 2.698308 3.865592 2.840222 3.462097 2.362771 17 C 3.273490 3.333211 2.285368 3.832798 2.363913 18 H 3.497515 4.823493 3.938467 4.080586 3.377788 19 H 4.344526 4.017640 3.193275 4.683760 3.385410 20 C 2.996903 2.897609 1.269892 3.936578 1.437270 21 O 3.861139 3.062930 1.713015 4.680116 2.289166 22 C 1.955788 3.856334 2.491408 3.432607 1.401173 23 O 2.089628 4.581323 3.383353 3.697056 2.243263 16 17 18 19 20 16 C 0.000000 17 C 1.481144 0.000000 18 H 1.104186 2.332236 0.000000 19 H 2.309601 1.105169 2.813197 0.000000 20 C 2.392945 1.493618 3.447318 2.292381 0.000000 21 O 3.609123 2.509268 4.647307 2.975091 1.227332 22 C 1.498422 2.376458 2.276109 3.412894 2.330213 23 O 2.490283 3.579004 2.934479 4.603705 3.457493 21 22 23 21 O 0.000000 22 C 3.465730 0.000000 23 O 4.502364 1.219822 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155297 -1.269226 0.250913 2 6 0 -2.256516 -0.514908 -0.209907 3 6 0 -2.094704 0.866326 -0.290240 4 6 0 -0.946840 1.446213 0.319961 5 6 0 -0.210226 0.735546 1.430431 6 6 0 -0.138717 -0.761730 1.264517 7 1 0 -1.242243 -2.371662 0.314613 8 1 0 -3.162785 -0.983932 -0.614432 9 1 0 -2.801860 1.477308 -0.866471 10 1 0 -0.735048 2.532906 0.299126 11 1 0 0.851493 1.095178 1.484610 12 1 0 -0.245451 -1.270859 2.258021 13 1 0 0.947583 -1.037434 0.865996 14 1 0 -0.708418 0.990268 2.405167 15 8 0 1.804223 -0.144859 -0.060249 16 6 0 -0.144928 0.798651 -1.005387 17 6 0 -0.289364 -0.675348 -1.021267 18 1 0 -0.659918 1.543276 -1.637482 19 1 0 -0.942428 -1.255030 -1.698670 20 6 0 0.937546 -1.243892 -0.386960 21 8 0 1.320094 -2.381190 -0.128980 22 6 0 1.214831 1.069223 -0.436956 23 8 0 1.776229 2.097905 -0.098409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2689444 1.1983184 0.8076959 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 495.5339857540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999586 -0.003881 -0.002433 0.028393 Ang= -3.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.195280639359 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0041 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 -0.009393436 0.025659912 -0.005606309 2 6 -0.087335566 -0.066739744 0.044230714 3 6 0.017433148 -0.065154904 0.106875055 4 6 0.030703483 0.028308106 -0.031490239 5 6 -0.021781336 -0.001135807 0.051741117 6 6 -0.048060665 -0.007188864 0.114128404 7 1 0.004014599 -0.004485953 -0.001240481 8 1 0.002957901 0.001610916 -0.000030656 9 1 -0.003761687 0.000247111 0.004102953 10 1 -0.008281841 -0.006300946 0.009342288 11 1 -0.014431466 0.008779759 0.018012504 12 1 0.000395529 -0.001958829 -0.001532913 13 1 -0.064697368 0.052751248 0.139367554 14 1 0.000218746 0.000855825 0.000112536 15 8 -0.009324466 0.021981249 -0.094045758 16 6 -0.041306286 0.031378469 -0.018867748 17 6 0.062252671 -0.000480251 0.001685564 18 1 0.023915866 -0.004427220 -0.042580354 19 1 0.011676663 -0.003234167 -0.047622303 20 6 0.066998597 -0.020815506 -0.146712955 21 8 0.061442722 0.003425200 -0.033630899 22 6 0.028974181 0.001230754 -0.046081631 23 8 -0.002609988 0.005693644 -0.020156442 ------------------------------------------------------------------- Cartesian Forces: Max 0.146712955 RMS 0.044278670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.205435355 RMS 0.030355318 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 --- 0.00950 0.01115 0.01237 0.01633 0.01807 Eigenvalues --- 0.01991 0.02110 0.02275 0.02859 0.02979 Eigenvalues --- 0.03184 0.03296 0.03703 0.03920 0.04077 Eigenvalues --- 0.04876 0.05104 0.05646 0.06217 0.06560 Eigenvalues --- 0.06720 0.07635 0.07835 0.08038 0.08136 Eigenvalues --- 0.08818 0.09832 0.10195 0.10673 0.11404 Eigenvalues --- 0.12338 0.14702 0.15804 0.15952 0.17241 Eigenvalues --- 0.17393 0.18682 0.21109 0.21997 0.23591 Eigenvalues --- 0.24541 0.26439 0.26836 0.27621 0.30554 Eigenvalues --- 0.31017 0.31300 0.31387 0.31436 0.32683 Eigenvalues --- 0.32688 0.33040 0.33055 0.33380 0.34078 Eigenvalues --- 0.34078 0.37475 0.39080 0.39671 0.42413 Eigenvalues --- 0.43904 0.96142 0.962831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D72 D68 D87 D83 D71 1 0.26146 -0.22817 -0.20984 -0.20753 0.20581 D85 D69 D65 D66 D70 1 -0.19759 -0.19615 -0.18711 -0.18032 -0.16599 QST in optimization variable space. Eigenvectors 1 and 25 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06544 0.06544 0.29138 0.08136 2 R2 0.02622 0.02622 -0.02257 0.01115 3 R3 0.00551 0.00551 -0.04364 0.01237 4 R4 0.00568 0.00568 0.01135 0.01633 5 R5 -0.03692 -0.03692 0.01221 0.01807 6 R6 -0.00179 -0.00179 0.00598 0.01991 7 R7 0.05347 0.05347 0.01273 0.02110 8 R8 -0.00172 -0.00172 -0.00267 0.02275 9 R9 0.01415 0.01415 0.00073 0.02859 10 R10 0.00538 0.00538 0.01611 0.02979 11 R11 0.02167 0.02167 -0.02024 0.03184 12 R12 -0.00616 -0.00616 0.00115 0.03296 13 R13 -0.00087 -0.00087 0.00032 0.03703 14 R14 -0.00189 -0.00189 -0.00334 0.03920 15 R15 -0.00139 -0.00139 0.02449 0.04077 16 R16 0.00876 0.00876 -0.00841 0.04876 17 R17 0.60939 0.60939 -0.00584 0.05104 18 R18 0.00566 0.00566 0.00001 0.05646 19 R19 0.00120 0.00120 0.03081 0.06217 20 R20 0.05076 0.05076 0.00618 0.06560 21 R21 0.00975 0.00975 0.02606 0.06720 22 R22 0.01207 0.01207 0.00675 0.07635 23 R23 0.01008 0.01008 0.01820 0.07835 24 R24 0.01676 0.01676 -0.02399 0.08038 25 R25 0.00427 0.00427 -0.00926 0.00950 26 R26 0.00169 0.00169 -0.00411 0.08818 27 A1 -0.04206 -0.04206 0.00977 0.09832 28 A2 -0.00731 -0.00731 -0.00522 0.10195 29 A3 0.07483 0.07483 0.02365 0.10673 30 A4 -0.01185 -0.01185 0.00641 0.11404 31 A5 0.07272 0.07272 -0.00603 0.12338 32 A6 -0.03733 -0.03733 0.00183 0.14702 33 A7 -0.00715 -0.00715 0.00359 0.15804 34 A8 -0.01344 -0.01344 0.00260 0.15952 35 A9 0.02119 0.02119 -0.01820 0.17241 36 A10 -0.01637 -0.01637 -0.03194 0.17393 37 A11 0.02203 0.02203 -0.00281 0.18682 38 A12 -0.00645 -0.00645 0.01489 0.21109 39 A13 -0.02788 -0.02788 0.06504 0.21997 40 A14 -0.00614 -0.00614 -0.00086 0.23591 41 A15 0.08290 0.08290 0.00983 0.24541 42 A16 -0.01483 -0.01483 0.02929 0.26439 43 A17 0.05520 0.05520 0.00468 0.26836 44 A18 -0.00640 -0.00640 -0.00640 0.27621 45 A19 -0.01322 -0.01322 0.01812 0.30554 46 A20 0.00245 0.00245 0.00483 0.31017 47 A21 0.00758 0.00758 -0.00009 0.31300 48 A22 -0.00585 -0.00585 0.00095 0.31387 49 A23 0.00543 0.00543 -0.00043 0.31436 50 A24 0.00431 0.00431 -0.00024 0.32683 51 A25 -0.00156 -0.00156 -0.00150 0.32688 52 A26 -0.01758 -0.01758 -0.00402 0.33040 53 A27 0.01686 0.01686 0.00010 0.33055 54 A28 0.00636 0.00636 0.02775 0.33380 55 A29 -0.00862 -0.00862 -0.00005 0.34078 56 A30 0.00544 0.00544 -0.00014 0.34078 57 A31 -0.01040 -0.01040 0.00637 0.37475 58 A32 0.00613 0.00613 0.01302 0.39080 59 A33 -0.00923 -0.00923 0.02603 0.39671 60 A34 0.05833 0.05833 -0.01156 0.42413 61 A35 0.10349 0.10349 -0.04103 0.43904 62 A36 -0.03397 -0.03397 0.01891 0.96142 63 A37 -0.00816 -0.00816 -0.00617 0.96283 64 A38 -0.02214 -0.02214 0.000001000.00000 65 A39 -0.02629 -0.02629 0.000001000.00000 66 A40 0.06993 0.06993 0.000001000.00000 67 A41 0.10189 0.10189 0.000001000.00000 68 A42 -0.03435 -0.03435 0.000001000.00000 69 A43 -0.00836 -0.00836 0.000001000.00000 70 A44 -0.01479 -0.01479 0.000001000.00000 71 A45 0.14873 0.14873 0.000001000.00000 72 A46 -0.15262 -0.15262 0.000001000.00000 73 A47 0.04144 0.04144 0.000001000.00000 74 A48 0.00333 0.00333 0.000001000.00000 75 A49 -0.00199 -0.00199 0.000001000.00000 76 A50 -0.00163 -0.00163 0.000001000.00000 77 A51 0.00674 0.00674 0.000001000.00000 78 A52 -0.00256 -0.00256 0.000001000.00000 79 A53 -0.00673 -0.00673 0.000001000.00000 80 D1 0.13902 0.13902 0.000001000.00000 81 D2 0.14584 0.14584 0.000001000.00000 82 D3 -0.00056 -0.00056 0.000001000.00000 83 D4 0.00626 0.00626 0.000001000.00000 84 D5 0.00010 0.00010 0.000001000.00000 85 D6 0.00691 0.00691 0.000001000.00000 86 D7 -0.16246 -0.16246 0.000001000.00000 87 D8 -0.16871 -0.16871 0.000001000.00000 88 D9 -0.16167 -0.16167 0.000001000.00000 89 D10 -0.03592 -0.03592 0.000001000.00000 90 D11 -0.04217 -0.04217 0.000001000.00000 91 D12 -0.03513 -0.03513 0.000001000.00000 92 D13 -0.02445 -0.02445 0.000001000.00000 93 D14 -0.03071 -0.03071 0.000001000.00000 94 D15 -0.02367 -0.02367 0.000001000.00000 95 D16 -0.02026 -0.02026 0.000001000.00000 96 D17 -0.01066 -0.01066 0.000001000.00000 97 D18 0.01358 0.01358 0.000001000.00000 98 D19 0.02064 0.02064 0.000001000.00000 99 D20 0.03024 0.03024 0.000001000.00000 100 D21 0.05448 0.05448 0.000001000.00000 101 D22 0.00341 0.00341 0.000001000.00000 102 D23 0.01301 0.01301 0.000001000.00000 103 D24 0.03725 0.03725 0.000001000.00000 104 D25 0.02856 0.02856 0.000001000.00000 105 D26 0.01530 0.01530 0.000001000.00000 106 D27 0.02468 0.02468 0.000001000.00000 107 D28 0.01142 0.01142 0.000001000.00000 108 D29 -0.15791 -0.15791 0.000001000.00000 109 D30 0.00225 0.00225 0.000001000.00000 110 D31 -0.04319 -0.04319 0.000001000.00000 111 D32 -0.14574 -0.14574 0.000001000.00000 112 D33 0.01443 0.01443 0.000001000.00000 113 D34 -0.03101 -0.03101 0.000001000.00000 114 D35 0.12147 0.12147 0.000001000.00000 115 D36 0.10677 0.10677 0.000001000.00000 116 D37 0.11784 0.11784 0.000001000.00000 117 D38 -0.02089 -0.02089 0.000001000.00000 118 D39 -0.03560 -0.03560 0.000001000.00000 119 D40 -0.02452 -0.02452 0.000001000.00000 120 D41 -0.00503 -0.00503 0.000001000.00000 121 D42 -0.01973 -0.01973 0.000001000.00000 122 D43 -0.00866 -0.00866 0.000001000.00000 123 D44 0.01093 0.01093 0.000001000.00000 124 D45 -0.00226 -0.00226 0.000001000.00000 125 D46 -0.02086 -0.02086 0.000001000.00000 126 D47 -0.00822 -0.00822 0.000001000.00000 127 D48 -0.02141 -0.02141 0.000001000.00000 128 D49 -0.04001 -0.04001 0.000001000.00000 129 D50 -0.00433 -0.00433 0.000001000.00000 130 D51 -0.01752 -0.01752 0.000001000.00000 131 D52 -0.03611 -0.03611 0.000001000.00000 132 D53 0.03730 0.03730 0.000001000.00000 133 D54 0.05665 0.05665 0.000001000.00000 134 D55 0.05161 0.05161 0.000001000.00000 135 D56 0.04652 0.04652 0.000001000.00000 136 D57 0.06586 0.06586 0.000001000.00000 137 D58 0.06082 0.06082 0.000001000.00000 138 D59 0.04192 0.04192 0.000001000.00000 139 D60 0.06127 0.06127 0.000001000.00000 140 D61 0.05623 0.05623 0.000001000.00000 141 D62 0.04337 0.04337 0.000001000.00000 142 D63 0.04047 0.04047 0.000001000.00000 143 D64 0.03454 0.03454 0.000001000.00000 144 D65 -0.01001 -0.01001 0.000001000.00000 145 D66 -0.10842 -0.10842 0.000001000.00000 146 D67 -0.07759 -0.07759 0.000001000.00000 147 D68 0.15139 0.15139 0.000001000.00000 148 D69 0.01603 0.01603 0.000001000.00000 149 D70 -0.00092 -0.00092 0.000001000.00000 150 D71 -0.01028 -0.01028 0.000001000.00000 151 D72 -0.02443 -0.02443 0.000001000.00000 152 D73 0.00223 0.00223 0.000001000.00000 153 D74 0.05423 0.05423 0.000001000.00000 154 D75 -0.10146 -0.10146 0.000001000.00000 155 D76 -0.05130 -0.05130 0.000001000.00000 156 D77 0.00070 0.00070 0.000001000.00000 157 D78 -0.15499 -0.15499 0.000001000.00000 158 D79 0.11169 0.11169 0.000001000.00000 159 D80 0.16369 0.16369 0.000001000.00000 160 D81 0.00799 0.00799 0.000001000.00000 161 D82 0.02424 0.02424 0.000001000.00000 162 D83 0.04039 0.04039 0.000001000.00000 163 D84 0.00114 0.00114 0.000001000.00000 164 D85 0.01729 0.01729 0.000001000.00000 165 D86 0.15391 0.15391 0.000001000.00000 166 D87 0.17005 0.17005 0.000001000.00000 167 D88 -0.01900 -0.01900 0.000001000.00000 168 D89 0.00186 0.00186 0.000001000.00000 169 D90 0.11625 0.11625 0.000001000.00000 170 D91 -0.01464 -0.01464 0.000001000.00000 171 D92 0.00622 0.00622 0.000001000.00000 172 D93 -0.03942 -0.03942 0.000001000.00000 173 D94 -0.17030 -0.17030 0.000001000.00000 174 D95 -0.14945 -0.14945 0.000001000.00000 RFO step: Lambda0=3.348837138D-01 Lambda=-9.07623916D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.03113755 RMS(Int)= 0.00253798 Iteration 2 RMS(Cart)= 0.00268941 RMS(Int)= 0.00050169 Iteration 3 RMS(Cart)= 0.00000910 RMS(Int)= 0.00050162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66849 0.07675 0.00000 -0.01207 -0.01202 2.65646 R2 2.87734 0.01317 0.00000 -0.01025 -0.01065 2.86669 R3 2.09324 0.00285 0.00000 -0.00279 -0.00279 2.09045 R4 3.11717 0.11141 0.00000 0.08495 0.08517 3.20235 R5 2.63239 -0.05216 0.00000 -0.00133 -0.00105 2.63134 R6 2.07435 -0.00008 0.00000 0.00117 0.00117 2.07552 R7 2.68993 0.06536 0.00000 -0.01013 -0.00991 2.68002 R8 2.07475 0.00055 0.00000 0.00171 0.00171 2.07646 R9 2.85392 0.02889 0.00000 0.00287 0.00328 2.85720 R10 2.09256 0.00310 0.00000 -0.00253 -0.00253 2.09003 R11 3.17280 0.12589 0.00000 0.07773 0.07754 3.25034 R12 2.84997 0.00252 0.00000 0.00385 0.00434 2.85430 R13 2.12081 -0.00106 0.00000 0.00097 0.00097 2.12177 R14 2.12389 0.00007 0.00000 0.00130 0.00130 2.12519 R15 2.11924 -0.00221 0.00000 -0.00141 -0.00141 2.11783 R16 2.24780 0.07024 0.00000 0.04560 0.04574 2.29354 R17 2.39975 0.20544 0.00000 -0.22920 -0.22910 2.17065 R18 2.71605 0.04817 0.00000 0.02740 0.02697 2.74302 R19 2.64783 -0.00256 0.00000 -0.00413 -0.00477 2.64307 R20 2.79896 0.03748 0.00000 -0.01070 -0.01082 2.78813 R21 2.08661 0.00754 0.00000 -0.00316 -0.00316 2.08345 R22 2.83161 0.02900 0.00000 0.00022 0.00021 2.83182 R23 2.08847 0.00791 0.00000 -0.00387 -0.00387 2.08460 R24 2.82253 0.04006 0.00000 0.00474 0.00463 2.82716 R25 2.31932 0.04402 0.00000 0.01026 0.01026 2.32958 R26 2.30513 0.01119 0.00000 0.00110 0.00110 2.30623 A1 2.16501 -0.00933 0.00000 0.02907 0.02774 2.19275 A2 2.08197 -0.00643 0.00000 -0.00674 -0.00717 2.07480 A3 1.53617 0.02895 0.00000 -0.03050 -0.03000 1.50617 A4 1.92394 0.00093 0.00000 0.00822 0.00771 1.93164 A5 1.61373 0.02133 0.00000 -0.02831 -0.02775 1.58598 A6 2.03072 -0.02454 0.00000 0.00512 0.00520 2.03591 A7 2.04643 -0.00280 0.00000 0.00029 -0.00033 2.04610 A8 2.13632 -0.00126 0.00000 0.00893 0.00914 2.14547 A9 2.09246 0.00347 0.00000 -0.01123 -0.01091 2.08155 A10 2.06337 -0.00205 0.00000 0.00548 0.00482 2.06819 A11 2.10278 0.00214 0.00000 -0.01193 -0.01160 2.09118 A12 2.11493 -0.00052 0.00000 0.00592 0.00624 2.12117 A13 2.11394 -0.00931 0.00000 0.01637 0.01504 2.12897 A14 2.14832 -0.00837 0.00000 -0.00993 -0.01050 2.13783 A15 1.46021 0.03263 0.00000 -0.03510 -0.03478 1.42543 A16 1.96313 0.00316 0.00000 0.01360 0.01362 1.97675 A17 1.73755 0.02100 0.00000 -0.01017 -0.00964 1.72790 A18 1.84657 -0.01575 0.00000 -0.00911 -0.00959 1.83699 A19 1.99261 -0.00883 0.00000 0.00115 0.00068 1.99329 A20 1.92424 0.00683 0.00000 0.00663 0.00683 1.93107 A21 1.89110 0.00271 0.00000 -0.00667 -0.00663 1.88447 A22 1.85312 0.00058 0.00000 0.00580 0.00594 1.85907 A23 1.91924 0.00680 0.00000 0.00601 0.00611 1.92535 A24 1.88058 -0.00824 0.00000 -0.01361 -0.01367 1.86691 A25 1.95248 0.00184 0.00000 -0.00481 -0.00577 1.94671 A26 1.95507 -0.00287 0.00000 0.01697 0.01759 1.97266 A27 1.88541 -0.00081 0.00000 -0.00959 -0.01023 1.87518 A28 1.92703 0.00286 0.00000 0.00975 0.00977 1.93680 A29 1.88628 -0.00646 0.00000 -0.00635 -0.00532 1.88096 A30 1.85303 0.00532 0.00000 -0.00751 -0.00780 1.84523 A31 1.94017 0.03153 0.00000 0.03622 0.03582 1.97599 A32 1.92602 -0.00140 0.00000 -0.00787 -0.00810 1.91792 A33 1.92380 -0.02191 0.00000 -0.01278 -0.01292 1.91088 A34 1.53982 0.00990 0.00000 -0.04143 -0.04086 1.49895 A35 1.63516 0.06079 0.00000 -0.00927 -0.00948 1.62569 A36 2.23889 -0.00507 0.00000 0.02280 0.02157 2.26047 A37 1.84654 -0.00167 0.00000 0.00725 0.00745 1.85399 A38 2.11604 -0.01259 0.00000 -0.00187 -0.00331 2.11274 A39 1.98364 -0.02046 0.00000 -0.00259 -0.00286 1.98078 A40 1.54447 0.00750 0.00000 -0.05410 -0.05348 1.49098 A41 1.53744 0.04334 0.00000 -0.02637 -0.02612 1.51132 A42 2.19714 -0.00199 0.00000 0.02683 0.02544 2.22258 A43 1.86937 -0.00708 0.00000 -0.00204 -0.00280 1.86657 A44 2.14843 -0.00206 0.00000 0.00948 0.00732 2.15575 A45 1.20963 0.06962 0.00000 -0.03074 -0.03039 1.17924 A46 1.94295 -0.06620 0.00000 0.04381 0.04316 1.98611 A47 1.51156 0.03716 0.00000 0.03121 0.03126 1.54282 A48 1.87632 -0.00283 0.00000 -0.00149 -0.00097 1.87535 A49 2.06331 0.01011 0.00000 0.00856 0.00789 2.07120 A50 2.34343 -0.00781 0.00000 -0.00802 -0.00970 2.33373 A51 1.90418 0.01159 0.00000 0.00261 0.00261 1.90679 A52 2.05160 -0.01068 0.00000 -0.00140 -0.00176 2.04984 A53 2.31203 -0.00001 0.00000 0.00519 0.00487 2.31690 D1 0.55510 0.03464 0.00000 -0.06941 -0.07009 0.48501 D2 -2.72217 0.02994 0.00000 -0.08728 -0.08777 -2.80994 D3 -3.12680 0.00185 0.00000 0.00066 -0.00003 -3.12683 D4 -0.12088 -0.00286 0.00000 -0.01721 -0.01771 -0.13860 D5 -1.04413 -0.01079 0.00000 -0.01420 -0.01398 -1.05811 D6 1.96178 -0.01550 0.00000 -0.03207 -0.03166 1.93012 D7 -0.27558 -0.03018 0.00000 0.09239 0.09278 -0.18280 D8 1.89886 -0.02718 0.00000 0.11460 0.11499 2.01386 D9 -2.34955 -0.02281 0.00000 0.10916 0.10901 -2.24054 D10 -2.91863 0.00174 0.00000 0.03251 0.03218 -2.88645 D11 -0.74419 0.00474 0.00000 0.05472 0.05439 -0.68979 D12 1.29059 0.00910 0.00000 0.04928 0.04841 1.33900 D13 1.28242 0.01886 0.00000 0.03745 0.03694 1.31936 D14 -2.82632 0.02186 0.00000 0.05965 0.05915 -2.76717 D15 -0.79154 0.02622 0.00000 0.05422 0.05317 -0.73837 D16 1.07169 -0.00676 0.00000 0.01121 0.01113 1.08282 D17 -1.17891 -0.00201 0.00000 0.01084 0.01097 -1.16794 D18 2.95420 0.00279 0.00000 -0.00315 -0.00374 2.95046 D19 -1.09256 0.00203 0.00000 -0.01738 -0.01775 -1.11031 D20 2.94003 0.00678 0.00000 -0.01775 -0.01791 2.92212 D21 0.78996 0.01158 0.00000 -0.03175 -0.03263 0.75733 D22 -3.08317 -0.00444 0.00000 -0.01229 -0.01240 -3.09556 D23 0.94942 0.00030 0.00000 -0.01266 -0.01256 0.93686 D24 -1.20065 0.00510 0.00000 -0.02666 -0.02727 -1.22792 D25 -0.20017 0.00530 0.00000 -0.01442 -0.01450 -0.21467 D26 2.87247 -0.00164 0.00000 -0.02269 -0.02243 2.85004 D27 3.07353 0.01025 0.00000 0.00136 0.00090 3.07443 D28 -0.13702 0.00331 0.00000 -0.00691 -0.00702 -0.14404 D29 -0.39324 -0.03957 0.00000 0.07232 0.07245 -0.32079 D30 3.13422 0.00642 0.00000 0.00494 0.00556 3.13979 D31 1.30594 0.00468 0.00000 0.03902 0.03922 1.34516 D32 2.81781 -0.03269 0.00000 0.08139 0.08125 2.89907 D33 0.06209 0.01330 0.00000 0.01401 0.01437 0.07646 D34 -1.76619 0.01156 0.00000 0.04808 0.04802 -1.71817 D35 0.64323 0.03950 0.00000 -0.04288 -0.04312 0.60012 D36 2.72731 0.03921 0.00000 -0.02984 -0.02997 2.69734 D37 -1.50174 0.03474 0.00000 -0.04645 -0.04652 -1.54826 D38 -2.84661 -0.00406 0.00000 0.01295 0.01307 -2.83354 D39 -0.76253 -0.00435 0.00000 0.02599 0.02622 -0.73631 D40 1.29160 -0.00882 0.00000 0.00938 0.00967 1.30127 D41 -0.89844 -0.01010 0.00000 0.00209 0.00182 -0.89662 D42 1.18563 -0.01039 0.00000 0.01513 0.01496 1.20060 D43 -3.04342 -0.01487 0.00000 -0.00148 -0.00158 -3.04501 D44 -1.06666 0.00714 0.00000 -0.00959 -0.00933 -1.07599 D45 1.21054 0.00010 0.00000 -0.00698 -0.00654 1.20400 D46 -2.95739 -0.01179 0.00000 -0.01122 -0.01121 -2.96860 D47 1.03772 0.00131 0.00000 0.00275 0.00249 1.04022 D48 -2.96826 -0.00573 0.00000 0.00537 0.00528 -2.96298 D49 -0.85300 -0.01762 0.00000 0.00112 0.00062 -0.85239 D50 3.07593 0.00798 0.00000 0.01048 0.01039 3.08632 D51 -0.93005 0.00094 0.00000 0.01310 0.01317 -0.91688 D52 1.18520 -0.01094 0.00000 0.00886 0.00851 1.19371 D53 -0.29227 -0.00152 0.00000 -0.03495 -0.03449 -0.32676 D54 -2.48224 -0.00131 0.00000 -0.06097 -0.06080 -2.54304 D55 1.78118 -0.00554 0.00000 -0.05365 -0.05368 1.72750 D56 -2.41601 -0.00507 0.00000 -0.04810 -0.04778 -2.46379 D57 1.67720 -0.00486 0.00000 -0.07412 -0.07409 1.60310 D58 -0.34257 -0.00909 0.00000 -0.06679 -0.06697 -0.40954 D59 1.83734 0.00090 0.00000 -0.03829 -0.03803 1.79931 D60 -0.35264 0.00111 0.00000 -0.06431 -0.06434 -0.41698 D61 -2.37240 -0.00312 0.00000 -0.05698 -0.05722 -2.42962 D62 0.36613 0.00092 0.00000 -0.04433 -0.04524 0.32089 D63 -1.74947 0.00291 0.00000 -0.02934 -0.02956 -1.77903 D64 2.46612 0.00003 0.00000 -0.03353 -0.03418 2.43194 D65 2.07947 0.01534 0.00000 0.03818 0.03828 2.11775 D66 0.30965 -0.02423 0.00000 0.06316 0.06394 0.37359 D67 -2.07580 -0.01259 0.00000 0.04203 0.04074 -2.03506 D68 -1.86058 0.06398 0.00000 -0.03481 -0.03466 -1.89524 D69 0.00281 0.00765 0.00000 0.00678 0.00671 0.00952 D70 3.12990 -0.02366 0.00000 -0.04897 -0.04946 3.08045 D71 0.03732 0.00539 0.00000 0.00715 0.00711 0.04443 D72 3.01482 0.01031 0.00000 0.04151 0.04136 3.05618 D73 -0.01737 -0.00092 0.00000 0.00178 0.00195 -0.01542 D74 1.83872 -0.00978 0.00000 -0.05851 -0.05921 1.77951 D75 -1.68502 -0.04011 0.00000 0.03390 0.03409 -1.65094 D76 -1.83951 0.00809 0.00000 0.05816 0.05893 -1.78057 D77 0.01658 -0.00077 0.00000 -0.00214 -0.00222 0.01436 D78 2.77602 -0.03111 0.00000 0.09027 0.09107 2.86709 D79 1.72983 0.05888 0.00000 -0.01005 -0.01014 1.71970 D80 -2.69726 0.05003 0.00000 -0.07035 -0.07129 -2.76855 D81 0.06218 0.01969 0.00000 0.02206 0.02200 0.08418 D82 1.89660 -0.01953 0.00000 -0.03397 -0.03425 1.86235 D83 -1.04735 -0.02436 0.00000 -0.07443 -0.07477 -1.12213 D84 -0.06213 -0.01627 0.00000 -0.01874 -0.01879 -0.08092 D85 -3.00608 -0.02111 0.00000 -0.05920 -0.05931 -3.06539 D86 -2.81299 0.02813 0.00000 -0.08825 -0.08790 -2.90089 D87 0.52624 0.02329 0.00000 -0.12871 -0.12842 0.39782 D88 -2.03480 -0.00902 0.00000 -0.00668 -0.00653 -2.04134 D89 1.12463 0.02928 0.00000 0.06170 0.06144 1.18607 D90 1.25075 0.04375 0.00000 -0.04275 -0.04299 1.20776 D91 -0.04183 -0.01727 0.00000 -0.01811 -0.01798 -0.05981 D92 3.11760 0.02103 0.00000 0.05027 0.04999 -3.11559 D93 -2.25980 0.01452 0.00000 0.05127 0.05089 -2.20891 D94 2.73081 -0.04650 0.00000 0.07591 0.07590 2.80670 D95 -0.39295 -0.00819 0.00000 0.14430 0.14387 -0.24908 Item Value Threshold Converged? Maximum Force 0.205435 0.000450 NO RMS Force 0.030355 0.000300 NO Maximum Displacement 0.142164 0.001800 NO RMS Displacement 0.031442 0.001200 NO Predicted change in Energy= 6.773948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577736 -4.552009 3.049930 2 6 0 -1.244234 -5.789689 3.044078 3 6 0 -2.498267 -5.835242 2.440566 4 6 0 -3.136666 -4.611815 2.113494 5 6 0 -2.722899 -3.299879 2.740918 6 6 0 -1.243903 -3.189313 3.026843 7 1 0 0.426378 -4.488137 3.509702 8 1 0 -0.766380 -6.726580 3.360616 9 1 0 -2.936418 -6.804106 2.163576 10 1 0 -4.131369 -4.571026 1.631691 11 1 0 -2.983055 -2.439731 2.067769 12 1 0 -1.058894 -2.595104 3.958871 13 1 0 -0.738885 -2.552774 2.125278 14 1 0 -3.314685 -3.166184 3.687833 15 8 0 -1.246527 -2.421722 0.754547 16 6 0 -2.007446 -4.658020 0.816905 17 6 0 -0.635164 -4.637380 1.358447 18 1 0 -2.598975 -5.507304 0.436979 19 1 0 0.054587 -5.491486 1.466248 20 6 0 -0.188523 -3.209538 1.360312 21 8 0 0.859350 -2.645137 1.681424 22 6 0 -2.311477 -3.253218 0.392992 23 8 0 -3.317119 -2.720033 -0.047223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405740 0.000000 3 C 2.388817 1.392444 0.000000 4 C 2.725548 2.415507 1.418204 0.000000 5 C 2.503007 2.911616 2.562954 1.511966 0.000000 6 C 1.516988 2.600433 2.986317 2.537769 1.510432 7 H 1.106216 2.168360 3.392829 3.828835 3.452670 8 H 2.204739 1.098320 2.154161 3.412595 3.994280 9 H 3.379489 2.160513 1.098817 2.201987 3.557881 10 H 3.826235 3.437372 2.218004 1.105998 2.197724 11 H 3.348421 3.898577 3.450144 2.177989 1.122794 12 H 2.210693 3.328148 3.856881 3.433610 2.179226 13 H 2.208595 3.402526 3.737569 3.160560 2.207598 14 H 3.133420 3.403523 3.057136 2.144780 1.124603 15 O 3.202217 4.072488 4.007696 3.196228 2.626120 16 C 2.653623 2.612177 2.064711 1.720005 2.461351 17 C 1.694609 2.130759 2.465159 2.613095 2.838798 18 H 3.438824 2.951615 2.032743 1.975276 3.193152 19 H 1.946920 2.065286 2.754002 3.372958 3.760632 20 C 2.192836 3.256804 3.660080 3.350405 2.887438 21 O 2.752124 4.021206 4.693257 4.474668 3.792588 22 C 3.428124 3.821119 3.300651 2.342403 2.384157 23 O 4.522468 4.824498 4.069906 2.877516 2.909132 6 7 8 9 10 6 C 0.000000 7 H 2.170239 0.000000 8 H 3.584926 2.540773 0.000000 9 H 4.083695 4.299321 2.479513 0.000000 10 H 3.491853 4.930198 4.354165 2.587944 0.000000 11 H 2.122816 4.230765 4.996217 4.365676 2.459920 12 H 1.120709 2.447725 4.184802 4.946097 4.331297 13 H 1.213690 2.649547 4.352870 4.785858 3.978180 14 H 2.173840 3.971756 4.390598 3.962438 2.620739 15 O 2.398444 3.828781 5.055091 4.903711 3.702865 16 C 2.761146 3.633665 3.505661 2.698554 2.276509 17 C 2.291507 2.403548 2.896663 3.261703 3.507495 18 H 3.730509 4.430924 3.659603 2.185566 2.156893 19 H 3.069452 2.306652 2.405842 3.339963 4.289155 20 C 1.972704 2.575423 4.087142 4.595332 4.180111 21 O 2.555377 2.631866 4.703283 5.651314 5.349654 22 C 2.842704 4.328367 4.822693 4.016755 2.565736 23 O 3.737422 5.458175 5.845687 4.659637 2.628294 11 12 13 14 15 11 H 0.000000 12 H 2.702370 0.000000 13 H 2.247751 1.861789 0.000000 14 H 1.806189 2.342689 3.074507 0.000000 15 O 2.177248 3.214492 1.467576 3.665470 0.000000 16 C 2.727138 3.876509 2.784447 3.489510 2.363031 17 C 3.293234 3.333562 2.223593 3.843213 2.376468 18 H 3.495283 4.822497 3.878084 4.069537 3.383901 19 H 4.347679 3.980205 3.114474 4.657732 3.409233 20 C 2.983707 2.808484 1.148656 3.897707 1.451543 21 O 3.867238 2.978074 1.661293 4.660444 2.311652 22 C 1.979307 3.836348 2.442229 3.445284 1.398651 23 O 2.159481 4.600432 3.375652 3.761608 2.240352 16 17 18 19 20 16 C 0.000000 17 C 1.475416 0.000000 18 H 1.102512 2.337184 0.000000 19 H 2.316958 1.103121 2.846232 0.000000 20 C 2.387859 1.496069 3.455800 2.297306 0.000000 21 O 3.607993 2.511358 4.658396 2.965746 1.232761 22 C 1.498534 2.378662 2.272772 3.429283 2.333355 23 O 2.493542 3.583994 2.918744 4.619519 3.465383 21 22 23 21 O 0.000000 22 C 3.476199 0.000000 23 O 4.520699 1.220407 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329672 -1.116148 0.264301 2 6 0 -2.300147 -0.222450 -0.221071 3 6 0 -1.950636 1.123828 -0.286479 4 6 0 -0.768748 1.548875 0.372138 5 6 0 -0.111417 0.719622 1.452090 6 6 0 -0.220563 -0.771904 1.240326 7 1 0 -1.573521 -2.193985 0.314515 8 1 0 -3.245052 -0.554357 -0.671958 9 1 0 -2.546756 1.813884 -0.899554 10 1 0 -0.428433 2.601160 0.361539 11 1 0 0.984801 0.953239 1.518404 12 1 0 -0.315047 -1.310085 2.218806 13 1 0 0.823598 -1.154405 0.754051 14 1 0 -0.568741 1.008482 2.438065 15 8 0 1.766037 -0.354613 -0.037102 16 6 0 -0.038818 0.823373 -1.006001 17 6 0 -0.372552 -0.613386 -1.040633 18 1 0 -0.474974 1.658859 -1.578071 19 1 0 -1.128643 -1.109696 -1.672202 20 6 0 0.755221 -1.339142 -0.377588 21 8 0 0.992892 -2.529521 -0.162621 22 6 0 1.340598 0.919021 -0.428361 23 8 0 2.047717 1.866231 -0.124767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2648212 1.1968800 0.8076308 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 495.5133754089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997936 -0.005997 -0.001679 0.063918 Ang= -7.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.263352742852 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0055 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 -0.004367817 0.025496553 -0.005168659 2 6 -0.088012509 -0.068475160 0.045185787 3 6 0.013960258 -0.069087958 0.109266472 4 6 0.030404654 0.033483049 -0.033473949 5 6 -0.021596005 -0.003110210 0.049341388 6 6 -0.056112399 -0.012948449 0.120851043 7 1 0.004824336 -0.003464972 -0.002001523 8 1 0.003689957 0.002330405 0.000773923 9 1 -0.004967827 0.000192758 0.004660833 10 1 -0.008009779 -0.004640979 0.009127819 11 1 -0.013814715 0.007073169 0.014716591 12 1 0.000190893 -0.002460865 -0.001859668 13 1 -0.086032380 0.077021326 0.168113961 14 1 0.001260169 0.000666681 0.000741868 15 8 -0.014075536 0.025016679 -0.107085808 16 6 -0.039959249 0.035682920 -0.015727047 17 6 0.058526161 0.003112599 0.001972484 18 1 0.023781147 -0.005605083 -0.046593239 19 1 0.015145146 -0.004250799 -0.051523220 20 6 0.090374590 -0.043592747 -0.163524413 21 8 0.070623262 0.003988368 -0.037173218 22 6 0.026338241 -0.000889396 -0.045910363 23 8 -0.002170597 0.004462111 -0.014711060 ------------------------------------------------------------------- Cartesian Forces: Max 0.168113961 RMS 0.049515376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.237016137 RMS 0.032388997 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 --- 0.00546 0.00973 0.01144 0.01566 0.01747 Eigenvalues --- 0.01980 0.02051 0.02252 0.02764 0.02866 Eigenvalues --- 0.02983 0.03215 0.03621 0.03887 0.03962 Eigenvalues --- 0.04830 0.05089 0.05618 0.05993 0.06600 Eigenvalues --- 0.06701 0.07803 0.07831 0.08259 0.08873 Eigenvalues --- 0.09779 0.10387 0.10915 0.11105 0.11477 Eigenvalues --- 0.12581 0.14996 0.15755 0.15940 0.16927 Eigenvalues --- 0.17375 0.18829 0.20973 0.21505 0.23488 Eigenvalues --- 0.24709 0.26293 0.26845 0.27566 0.30384 Eigenvalues --- 0.30995 0.31300 0.31385 0.31436 0.32683 Eigenvalues --- 0.32687 0.33035 0.33056 0.33298 0.34078 Eigenvalues --- 0.34078 0.37503 0.39034 0.39588 0.42363 Eigenvalues --- 0.43831 0.96126 0.962901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D95 D89 D92 A47 D60 1 0.33816 0.30014 0.26738 0.17814 -0.17570 D57 D70 D36 D69 D37 1 -0.17247 -0.17033 0.14199 0.13978 0.13261 QST in optimization variable space. Eigenvectors 1 and 29 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.07510 0.07510 0.35048 0.11105 2 R2 0.03067 0.03067 -0.01494 0.00973 3 R3 0.00552 0.00552 -0.01728 0.01144 4 R4 0.04552 0.04552 0.00779 0.01566 5 R5 -0.04535 -0.04535 0.00577 0.01747 6 R6 -0.00161 -0.00161 0.00680 0.01980 7 R7 0.06034 0.06034 0.00740 0.02051 8 R8 -0.00134 -0.00134 -0.00254 0.02252 9 R9 0.01701 0.01701 0.00296 0.02764 10 R10 0.00540 0.00540 0.01608 0.02866 11 R11 0.06513 0.06513 -0.01140 0.02983 12 R12 -0.00942 -0.00942 -0.00261 0.03215 13 R13 -0.00071 -0.00071 0.00164 0.03621 14 R14 -0.00168 -0.00168 -0.00396 0.03887 15 R15 -0.00205 -0.00205 0.02167 0.03962 16 R16 0.03268 0.03268 -0.00334 0.04830 17 R17 0.62116 0.62116 -0.01001 0.05089 18 R18 0.01963 0.01963 0.01019 0.05618 19 R19 0.00009 0.00009 0.03545 0.05993 20 R20 0.05927 0.05927 0.00684 0.06600 21 R21 0.01047 0.01047 0.01116 0.06701 22 R22 0.01437 0.01437 0.01050 0.07803 23 R23 0.01080 0.01080 0.00493 0.07831 24 R24 0.02220 0.02220 -0.01324 0.08259 25 R25 0.00945 0.00945 -0.00327 0.08873 26 R26 0.00258 0.00258 0.00693 0.09779 27 A1 -0.03200 -0.03200 -0.00647 0.10387 28 A2 -0.00548 -0.00548 -0.01433 0.10915 29 A3 0.07445 0.07445 0.05563 0.00546 30 A4 -0.01437 -0.01437 0.00882 0.11477 31 A5 0.07370 0.07370 -0.00434 0.12581 32 A6 -0.04259 -0.04259 0.00208 0.14996 33 A7 -0.00699 -0.00699 0.00341 0.15755 34 A8 -0.01303 -0.01303 0.00253 0.15940 35 A9 0.01920 0.01920 0.02598 0.16927 36 A10 -0.01667 -0.01667 0.01660 0.17375 37 A11 0.02065 0.02065 0.00370 0.18829 38 A12 -0.00569 -0.00569 0.03323 0.20973 39 A13 -0.01985 -0.01985 0.04576 0.21505 40 A14 -0.00324 -0.00324 0.00066 0.23488 41 A15 0.08069 0.08069 0.00637 0.24709 42 A16 -0.01653 -0.01653 0.02321 0.26293 43 A17 0.06232 0.06232 0.00336 0.26845 44 A18 -0.01407 -0.01407 -0.00394 0.27566 45 A19 -0.01334 -0.01334 0.01620 0.30384 46 A20 0.00571 0.00571 0.00406 0.30995 47 A21 0.00799 0.00799 -0.00008 0.31300 48 A22 -0.00921 -0.00921 0.00086 0.31385 49 A23 0.00778 0.00778 -0.00067 0.31436 50 A24 0.00188 0.00188 -0.00014 0.32683 51 A25 -0.00289 -0.00289 -0.00122 0.32687 52 A26 -0.01537 -0.01537 -0.00371 0.33035 53 A27 0.01825 0.01825 -0.00001 0.33056 54 A28 0.01093 0.01093 0.01857 0.33298 55 A29 -0.01374 -0.01374 -0.00003 0.34078 56 A30 0.00335 0.00335 0.00000 0.34078 57 A31 0.00987 0.00987 0.00552 0.37503 58 A32 0.00724 0.00724 0.01113 0.39034 59 A33 -0.01540 -0.01540 0.02395 0.39588 60 A34 0.04773 0.04773 -0.01311 0.42363 61 A35 0.11834 0.11834 -0.03231 0.43831 62 A36 -0.02401 -0.02401 0.02038 0.96126 63 A37 -0.00736 -0.00736 -0.00821 0.96290 64 A38 -0.02072 -0.02072 0.000001000.00000 65 A39 -0.03184 -0.03184 0.000001000.00000 66 A40 0.05998 0.05998 0.000001000.00000 67 A41 0.10606 0.10606 0.000001000.00000 68 A42 -0.02663 -0.02663 0.000001000.00000 69 A43 -0.00931 -0.00931 0.000001000.00000 70 A44 -0.00371 -0.00371 0.000001000.00000 71 A45 0.16584 0.16584 0.000001000.00000 72 A46 -0.16455 -0.16455 0.000001000.00000 73 A47 0.05898 0.05898 0.000001000.00000 74 A48 0.00017 0.00017 0.000001000.00000 75 A49 -0.00140 -0.00140 0.000001000.00000 76 A50 -0.00197 -0.00197 0.000001000.00000 77 A51 0.00760 0.00760 0.000001000.00000 78 A52 -0.00203 -0.00203 0.000001000.00000 79 A53 -0.00819 -0.00819 0.000001000.00000 80 D1 0.14253 0.14253 0.000001000.00000 81 D2 0.13804 0.13804 0.000001000.00000 82 D3 0.00211 0.00211 0.000001000.00000 83 D4 -0.00238 -0.00238 0.000001000.00000 84 D5 -0.00459 -0.00459 0.000001000.00000 85 D6 -0.00909 -0.00909 0.000001000.00000 86 D7 -0.15480 -0.15480 0.000001000.00000 87 D8 -0.15464 -0.15464 0.000001000.00000 88 D9 -0.14767 -0.14767 0.000001000.00000 89 D10 -0.02656 -0.02656 0.000001000.00000 90 D11 -0.02640 -0.02640 0.000001000.00000 91 D12 -0.01944 -0.01944 0.000001000.00000 92 D13 -0.00919 -0.00919 0.000001000.00000 93 D14 -0.00903 -0.00903 0.000001000.00000 94 D15 -0.00207 -0.00207 0.000001000.00000 95 D16 -0.01961 -0.01961 0.000001000.00000 96 D17 -0.01156 -0.01156 0.000001000.00000 97 D18 0.01425 0.01425 0.000001000.00000 98 D19 0.01961 0.01961 0.000001000.00000 99 D20 0.02766 0.02766 0.000001000.00000 100 D21 0.05346 0.05346 0.000001000.00000 101 D22 0.00526 0.00526 0.000001000.00000 102 D23 0.01331 0.01331 0.000001000.00000 103 D24 0.03911 0.03911 0.000001000.00000 104 D25 0.02394 0.02394 0.000001000.00000 105 D26 -0.00119 -0.00119 0.000001000.00000 106 D27 0.03111 0.03111 0.000001000.00000 107 D28 0.00598 0.00598 0.000001000.00000 108 D29 -0.15785 -0.15785 0.000001000.00000 109 D30 0.00040 0.00040 0.000001000.00000 110 D31 -0.03295 -0.03295 0.000001000.00000 111 D32 -0.13347 -0.13347 0.000001000.00000 112 D33 0.02477 0.02477 0.000001000.00000 113 D34 -0.00857 -0.00857 0.000001000.00000 114 D35 0.13299 0.13299 0.000001000.00000 115 D36 0.11595 0.11595 0.000001000.00000 116 D37 0.12605 0.12605 0.000001000.00000 117 D38 -0.00955 -0.00955 0.000001000.00000 118 D39 -0.02659 -0.02659 0.000001000.00000 119 D40 -0.01649 -0.01649 0.000001000.00000 120 D41 0.00137 0.00137 0.000001000.00000 121 D42 -0.01567 -0.01567 0.000001000.00000 122 D43 -0.00557 -0.00557 0.000001000.00000 123 D44 0.00708 0.00708 0.000001000.00000 124 D45 -0.00279 -0.00279 0.000001000.00000 125 D46 -0.02860 -0.02860 0.000001000.00000 126 D47 -0.00997 -0.00997 0.000001000.00000 127 D48 -0.01984 -0.01984 0.000001000.00000 128 D49 -0.04565 -0.04565 0.000001000.00000 129 D50 -0.00819 -0.00819 0.000001000.00000 130 D51 -0.01806 -0.01806 0.000001000.00000 131 D52 -0.04387 -0.04387 0.000001000.00000 132 D53 0.02370 0.02370 0.000001000.00000 133 D54 0.03777 0.03777 0.000001000.00000 134 D55 0.03582 0.03582 0.000001000.00000 135 D56 0.03159 0.03159 0.000001000.00000 136 D57 0.04567 0.04567 0.000001000.00000 137 D58 0.04372 0.04372 0.000001000.00000 138 D59 0.03053 0.03053 0.000001000.00000 139 D60 0.04460 0.04460 0.000001000.00000 140 D61 0.04265 0.04265 0.000001000.00000 141 D62 0.03088 0.03088 0.000001000.00000 142 D63 0.03175 0.03175 0.000001000.00000 143 D64 0.02414 0.02414 0.000001000.00000 144 D65 0.01129 0.01129 0.000001000.00000 145 D66 -0.10742 -0.10742 0.000001000.00000 146 D67 -0.06841 -0.06841 0.000001000.00000 147 D68 0.17151 0.17151 0.000001000.00000 148 D69 0.02214 0.02214 0.000001000.00000 149 D70 -0.01698 -0.01698 0.000001000.00000 150 D71 -0.00819 -0.00819 0.000001000.00000 151 D72 -0.02639 -0.02639 0.000001000.00000 152 D73 0.00267 0.00267 0.000001000.00000 153 D74 0.04221 0.04221 0.000001000.00000 154 D75 -0.10341 -0.10341 0.000001000.00000 155 D76 -0.03746 -0.03746 0.000001000.00000 156 D77 0.00207 0.00207 0.000001000.00000 157 D78 -0.14354 -0.14354 0.000001000.00000 158 D79 0.12655 0.12655 0.000001000.00000 159 D80 0.16608 0.16608 0.000001000.00000 160 D81 0.02047 0.02047 0.000001000.00000 161 D82 0.01392 0.01392 0.000001000.00000 162 D83 0.03496 0.03496 0.000001000.00000 163 D84 -0.00806 -0.00806 0.000001000.00000 164 D85 0.01298 0.01298 0.000001000.00000 165 D86 0.14015 0.14015 0.000001000.00000 166 D87 0.16119 0.16119 0.000001000.00000 167 D88 -0.02461 -0.02461 0.000001000.00000 168 D89 0.02284 0.02284 0.000001000.00000 169 D90 0.12648 0.12648 0.000001000.00000 170 D91 -0.02609 -0.02609 0.000001000.00000 171 D92 0.02135 0.02135 0.000001000.00000 172 D93 -0.01685 -0.01685 0.000001000.00000 173 D94 -0.16943 -0.16943 0.000001000.00000 174 D95 -0.12198 -0.12198 0.000001000.00000 RFO step: Lambda0=4.103795922D-01 Lambda=-8.59598475D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.03142835 RMS(Int)= 0.00262043 Iteration 2 RMS(Cart)= 0.00265974 RMS(Int)= 0.00062343 Iteration 3 RMS(Cart)= 0.00001193 RMS(Int)= 0.00062333 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65646 0.07746 0.00000 -0.01658 -0.01658 2.63988 R2 2.86669 0.01883 0.00000 -0.00842 -0.00948 2.85721 R3 2.09045 0.00335 0.00000 -0.00215 -0.00215 2.08830 R4 3.20235 0.11988 0.00000 0.08137 0.08148 3.28382 R5 2.63134 -0.05014 0.00000 0.00565 0.00599 2.63733 R6 2.07552 -0.00016 0.00000 0.00119 0.00119 2.07672 R7 2.68002 0.06398 0.00000 -0.01485 -0.01454 2.66548 R8 2.07646 0.00064 0.00000 0.00172 0.00172 2.07818 R9 2.85720 0.02433 0.00000 -0.00092 -0.00060 2.85660 R10 2.09003 0.00306 0.00000 -0.00264 -0.00264 2.08739 R11 3.25034 0.12668 0.00000 0.06241 0.06254 3.31288 R12 2.85430 0.00105 0.00000 0.00513 0.00566 2.85996 R13 2.12177 -0.00020 0.00000 0.00150 0.00150 2.12327 R14 2.12519 0.00004 0.00000 0.00140 0.00140 2.12659 R15 2.11783 -0.00282 0.00000 -0.00118 -0.00118 2.11665 R16 2.29354 0.07663 0.00000 0.04005 0.03930 2.33284 R17 2.17065 0.23702 0.00000 -0.22791 -0.22746 1.94318 R18 2.74302 0.05902 0.00000 0.02887 0.02802 2.77104 R19 2.64307 -0.00446 0.00000 -0.00465 -0.00517 2.63790 R20 2.78813 0.04021 0.00000 -0.01448 -0.01460 2.77354 R21 2.08345 0.00761 0.00000 -0.00354 -0.00354 2.07990 R22 2.83182 0.02304 0.00000 -0.00360 -0.00311 2.82871 R23 2.08460 0.00773 0.00000 -0.00409 -0.00409 2.08051 R24 2.82716 0.03449 0.00000 -0.00024 0.00031 2.82748 R25 2.32958 0.05217 0.00000 0.01135 0.01135 2.34093 R26 2.30623 0.00904 0.00000 0.00001 0.00001 2.30625 A1 2.19275 -0.00743 0.00000 0.02757 0.02562 2.21837 A2 2.07480 -0.00661 0.00000 -0.00904 -0.00942 2.06537 A3 1.50617 0.02737 0.00000 -0.03598 -0.03513 1.47105 A4 1.93164 0.00077 0.00000 0.01074 0.01032 1.94196 A5 1.58598 0.02302 0.00000 -0.03216 -0.03155 1.55443 A6 2.03591 -0.02449 0.00000 0.01006 0.00991 2.04583 A7 2.04610 -0.00280 0.00000 0.00014 -0.00061 2.04548 A8 2.14547 -0.00221 0.00000 0.00933 0.00966 2.15513 A9 2.08155 0.00442 0.00000 -0.01058 -0.01015 2.07140 A10 2.06819 -0.00324 0.00000 0.00518 0.00450 2.07269 A11 2.09118 0.00353 0.00000 -0.01149 -0.01114 2.08004 A12 2.12117 -0.00079 0.00000 0.00639 0.00673 2.12790 A13 2.12897 -0.00578 0.00000 0.01724 0.01535 2.14432 A14 2.13783 -0.00839 0.00000 -0.01251 -0.01309 2.12474 A15 1.42543 0.03226 0.00000 -0.03837 -0.03783 1.38760 A16 1.97675 0.00187 0.00000 0.01413 0.01421 1.99097 A17 1.72790 0.02248 0.00000 -0.01806 -0.01739 1.71051 A18 1.83699 -0.01605 0.00000 -0.00534 -0.00597 1.83102 A19 1.99329 -0.00566 0.00000 0.00424 0.00341 1.99670 A20 1.93107 0.00638 0.00000 0.00524 0.00540 1.93647 A21 1.88447 0.00012 0.00000 -0.01119 -0.01095 1.87352 A22 1.85907 -0.00047 0.00000 0.00843 0.00873 1.86780 A23 1.92535 0.00613 0.00000 0.00365 0.00378 1.92913 A24 1.86691 -0.00656 0.00000 -0.01109 -0.01121 1.85570 A25 1.94671 -0.00104 0.00000 -0.00666 -0.00711 1.93960 A26 1.97266 -0.00236 0.00000 0.01776 0.01823 1.99088 A27 1.87518 0.00522 0.00000 -0.00121 -0.00213 1.87305 A28 1.93680 0.00500 0.00000 0.00854 0.00854 1.94535 A29 1.88096 -0.00845 0.00000 -0.00654 -0.00593 1.87503 A30 1.84523 0.00136 0.00000 -0.01385 -0.01374 1.83149 A31 1.97599 0.02533 0.00000 0.01437 0.01393 1.98992 A32 1.91792 -0.00118 0.00000 -0.00825 -0.00895 1.90897 A33 1.91088 -0.02005 0.00000 -0.00814 -0.00852 1.90236 A34 1.49895 0.00867 0.00000 -0.04164 -0.04110 1.45786 A35 1.62569 0.06041 0.00000 -0.02594 -0.02593 1.59976 A36 2.26047 -0.00437 0.00000 0.02035 0.01907 2.27953 A37 1.85399 -0.00070 0.00000 0.00772 0.00782 1.86181 A38 2.11274 -0.01102 0.00000 -0.00063 -0.00284 2.10989 A39 1.98078 -0.02295 0.00000 -0.00264 -0.00295 1.97783 A40 1.49098 0.00978 0.00000 -0.05087 -0.05074 1.44025 A41 1.51132 0.04464 0.00000 -0.03302 -0.03232 1.47900 A42 2.22258 -0.00246 0.00000 0.02423 0.02299 2.24557 A43 1.86657 -0.00521 0.00000 0.00018 -0.00084 1.86573 A44 2.15575 -0.00118 0.00000 0.00216 -0.00021 2.15554 A45 1.17924 0.07105 0.00000 -0.05280 -0.05236 1.12688 A46 1.98611 -0.06933 0.00000 0.05692 0.05622 2.04233 A47 1.54282 0.04202 0.00000 0.02571 0.02575 1.56857 A48 1.87535 -0.00653 0.00000 -0.00301 -0.00188 1.87347 A49 2.07120 0.01254 0.00000 0.00967 0.00924 2.08044 A50 2.33373 -0.00876 0.00000 -0.01031 -0.01217 2.32157 A51 1.90679 0.01191 0.00000 0.00236 0.00282 1.90961 A52 2.04984 -0.00905 0.00000 -0.00107 -0.00180 2.04805 A53 2.31690 -0.00213 0.00000 0.00482 0.00412 2.32103 D1 0.48501 0.03637 0.00000 -0.08293 -0.08357 0.40144 D2 -2.80994 0.03230 0.00000 -0.09224 -0.09268 -2.90262 D3 -3.12683 0.00146 0.00000 -0.00342 -0.00417 -3.13100 D4 -0.13860 -0.00261 0.00000 -0.01272 -0.01328 -0.15187 D5 -1.05811 -0.01233 0.00000 -0.01507 -0.01477 -1.07289 D6 1.93012 -0.01640 0.00000 -0.02438 -0.02388 1.90624 D7 -0.18280 -0.03348 0.00000 0.09765 0.09797 -0.08482 D8 2.01386 -0.02946 0.00000 0.11785 0.11838 2.13224 D9 -2.24054 -0.02583 0.00000 0.11010 0.11039 -2.13014 D10 -2.88645 0.00053 0.00000 0.02862 0.02811 -2.85834 D11 -0.68979 0.00455 0.00000 0.04883 0.04851 -0.64128 D12 1.33900 0.00818 0.00000 0.04107 0.04053 1.37953 D13 1.31936 0.01699 0.00000 0.02935 0.02892 1.34828 D14 -2.76717 0.02101 0.00000 0.04955 0.04932 -2.71785 D15 -0.73837 0.02464 0.00000 0.04179 0.04133 -0.69704 D16 1.08282 -0.00646 0.00000 0.01313 0.01307 1.09589 D17 -1.16794 -0.00284 0.00000 0.01183 0.01208 -1.15586 D18 2.95046 0.00569 0.00000 -0.00127 -0.00186 2.94860 D19 -1.11031 0.00333 0.00000 -0.01772 -0.01812 -1.12843 D20 2.92212 0.00696 0.00000 -0.01902 -0.01911 2.90301 D21 0.75733 0.01549 0.00000 -0.03212 -0.03305 0.72428 D22 -3.09556 -0.00452 0.00000 -0.01455 -0.01463 -3.11019 D23 0.93686 -0.00089 0.00000 -0.01585 -0.01562 0.92124 D24 -1.22792 0.00764 0.00000 -0.02895 -0.02956 -1.25748 D25 -0.21467 0.00647 0.00000 -0.01157 -0.01166 -0.22633 D26 2.85004 -0.00083 0.00000 -0.01015 -0.00996 2.84008 D27 3.07443 0.01097 0.00000 -0.00440 -0.00477 3.06966 D28 -0.14404 0.00367 0.00000 -0.00298 -0.00307 -0.14712 D29 -0.32079 -0.04164 0.00000 0.08371 0.08375 -0.23704 D30 3.13979 0.00623 0.00000 0.00728 0.00803 -3.13537 D31 1.34516 0.00522 0.00000 0.03732 0.03755 1.38271 D32 2.89907 -0.03441 0.00000 0.08309 0.08283 2.98189 D33 0.07646 0.01346 0.00000 0.00666 0.00710 0.08356 D34 -1.71817 0.01246 0.00000 0.03670 0.03663 -1.68154 D35 0.60012 0.04113 0.00000 -0.06069 -0.06099 0.53912 D36 2.69734 0.04128 0.00000 -0.04292 -0.04312 2.65422 D37 -1.54826 0.03699 0.00000 -0.05991 -0.05999 -1.60825 D38 -2.83354 -0.00430 0.00000 0.00466 0.00478 -2.82876 D39 -0.73631 -0.00415 0.00000 0.02244 0.02266 -0.71366 D40 1.30127 -0.00844 0.00000 0.00544 0.00578 1.30705 D41 -0.89662 -0.01024 0.00000 -0.00610 -0.00653 -0.90316 D42 1.20060 -0.01008 0.00000 0.01167 0.01135 1.21195 D43 -3.04501 -0.01438 0.00000 -0.00532 -0.00552 -3.05053 D44 -1.07599 0.00535 0.00000 -0.00881 -0.00853 -1.08452 D45 1.20400 -0.00006 0.00000 -0.00535 -0.00521 1.19879 D46 -2.96860 -0.01401 0.00000 -0.00553 -0.00565 -2.97424 D47 1.04022 0.00091 0.00000 0.00635 0.00609 1.04630 D48 -2.96298 -0.00450 0.00000 0.00981 0.00940 -2.95358 D49 -0.85239 -0.01845 0.00000 0.00963 0.00896 -0.84342 D50 3.08632 0.00655 0.00000 0.01296 0.01298 3.09930 D51 -0.91688 0.00114 0.00000 0.01643 0.01629 -0.90058 D52 1.19371 -0.01281 0.00000 0.01624 0.01585 1.20957 D53 -0.32676 0.00018 0.00000 -0.02522 -0.02470 -0.35146 D54 -2.54304 0.00021 0.00000 -0.05029 -0.05017 -2.59321 D55 1.72750 0.00076 0.00000 -0.03451 -0.03485 1.69265 D56 -2.46379 -0.00396 0.00000 -0.04064 -0.04020 -2.50400 D57 1.60310 -0.00394 0.00000 -0.06571 -0.06567 1.53743 D58 -0.40954 -0.00339 0.00000 -0.04993 -0.05035 -0.45989 D59 1.79931 0.00094 0.00000 -0.03407 -0.03373 1.76557 D60 -0.41698 0.00096 0.00000 -0.05914 -0.05920 -0.47618 D61 -2.42962 0.00151 0.00000 -0.04336 -0.04388 -2.47350 D62 0.32089 0.00026 0.00000 -0.04142 -0.04190 0.27899 D63 -1.77903 0.00325 0.00000 -0.02924 -0.02910 -1.80813 D64 2.43194 0.00093 0.00000 -0.02871 -0.02906 2.40288 D65 2.11775 0.01594 0.00000 0.02686 0.02576 2.14352 D66 0.37359 -0.02697 0.00000 0.06958 0.07078 0.44437 D67 -2.03506 -0.01195 0.00000 0.04012 0.03816 -1.99690 D68 -1.89524 0.06950 0.00000 -0.05179 -0.05237 -1.94761 D69 0.00952 0.00896 0.00000 0.00171 0.00179 0.01131 D70 3.08045 -0.02508 0.00000 -0.04327 -0.04371 3.03674 D71 0.04443 0.00326 0.00000 0.00454 0.00433 0.04876 D72 3.05618 0.00806 0.00000 0.04583 0.04558 3.10176 D73 -0.01542 -0.00084 0.00000 0.00072 0.00098 -0.01444 D74 1.77951 -0.00889 0.00000 -0.05793 -0.05906 1.72045 D75 -1.65094 -0.04171 0.00000 0.03917 0.03906 -1.61188 D76 -1.78057 0.00759 0.00000 0.05568 0.05673 -1.72384 D77 0.01436 -0.00046 0.00000 -0.00297 -0.00331 0.01105 D78 2.86709 -0.03328 0.00000 0.09413 0.09481 2.96191 D79 1.71970 0.05934 0.00000 -0.02802 -0.02784 1.69186 D80 -2.76855 0.05129 0.00000 -0.08667 -0.08788 -2.85643 D81 0.08418 0.01846 0.00000 0.01043 0.01024 0.09442 D82 1.86235 -0.01536 0.00000 -0.02572 -0.02602 1.83633 D83 -1.12213 -0.02074 0.00000 -0.07501 -0.07550 -1.19762 D84 -0.08092 -0.01424 0.00000 -0.00980 -0.00966 -0.09057 D85 -3.06539 -0.01963 0.00000 -0.05909 -0.05913 -3.12453 D86 -2.90089 0.03074 0.00000 -0.08991 -0.08946 -2.99036 D87 0.39782 0.02536 0.00000 -0.13921 -0.13894 0.25888 D88 -2.04134 -0.00627 0.00000 0.00539 0.00537 -2.03596 D89 1.18607 0.03379 0.00000 0.05875 0.05839 1.24446 D90 1.20776 0.04620 0.00000 -0.05626 -0.05729 1.15047 D91 -0.05981 -0.01699 0.00000 -0.00748 -0.00740 -0.06721 D92 -3.11559 0.02308 0.00000 0.04588 0.04561 -3.06998 D93 -2.20891 0.01472 0.00000 0.04077 0.03931 -2.16960 D94 2.80670 -0.04847 0.00000 0.08955 0.08920 2.89590 D95 -0.24908 -0.00841 0.00000 0.14292 0.14221 -0.10687 Item Value Threshold Converged? Maximum Force 0.237016 0.000450 NO RMS Force 0.032389 0.000300 NO Maximum Displacement 0.136979 0.001800 NO RMS Displacement 0.032008 0.001200 NO Predicted change in Energy= 9.995299D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589315 -4.553839 3.086800 2 6 0 -1.236416 -5.790577 3.029777 3 6 0 -2.487464 -5.828038 2.412347 4 6 0 -3.145113 -4.610938 2.137200 5 6 0 -2.712900 -3.291630 2.735283 6 6 0 -1.228209 -3.185693 3.009023 7 1 0 0.406901 -4.504534 3.562534 8 1 0 -0.755807 -6.739547 3.305760 9 1 0 -2.898007 -6.796358 2.091090 10 1 0 -4.138808 -4.583342 1.655591 11 1 0 -2.984564 -2.435988 2.059616 12 1 0 -1.020495 -2.533459 3.895609 13 1 0 -0.717096 -2.595270 2.052927 14 1 0 -3.300557 -3.144645 3.683676 15 8 0 -1.286089 -2.412519 0.805815 16 6 0 -2.001627 -4.663354 0.809400 17 6 0 -0.638093 -4.643802 1.352092 18 1 0 -2.625298 -5.504034 0.469260 19 1 0 0.047444 -5.488721 1.520202 20 6 0 -0.210816 -3.210781 1.403156 21 8 0 0.853279 -2.656685 1.711742 22 6 0 -2.327517 -3.256340 0.415970 23 8 0 -3.321739 -2.735332 -0.063072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396966 0.000000 3 C 2.383578 1.395616 0.000000 4 C 2.727106 2.414822 1.410511 0.000000 5 C 2.495265 2.917441 2.566802 1.511650 0.000000 6 C 1.511972 2.604980 2.987262 2.542818 1.513427 7 H 1.105079 2.153655 3.384073 3.828800 3.447990 8 H 2.202949 1.098952 2.151202 3.406654 4.005469 9 H 3.369034 2.157224 1.099724 2.199829 3.568244 10 H 3.827288 3.430697 2.202018 1.104599 2.206234 11 H 3.358217 3.905189 3.446380 2.182247 1.123589 12 H 2.218563 3.377144 3.899527 3.452814 2.187558 13 H 2.218381 3.381408 3.703266 3.156785 2.221207 14 H 3.113346 3.418950 3.078635 2.136765 1.125342 15 O 3.205251 4.044718 3.961063 3.172003 2.555674 16 C 2.682009 2.605044 2.040090 1.753101 2.469122 17 C 1.737724 2.118422 2.438592 2.627285 2.836619 18 H 3.449582 2.927003 1.974732 1.962105 3.168165 19 H 1.932277 2.004552 2.708656 3.368028 3.731370 20 C 2.186715 3.217623 3.612704 3.333071 2.835758 21 O 2.751555 3.990654 4.659281 4.470712 3.764096 22 C 3.440667 3.800638 3.259561 2.337955 2.351378 23 O 4.549154 4.821702 4.048277 2.896600 2.917352 6 7 8 9 10 6 C 0.000000 7 H 2.172396 0.000000 8 H 3.597373 2.532411 0.000000 9 H 4.082613 4.282526 2.463265 0.000000 10 H 3.500970 4.930123 4.337854 2.574235 0.000000 11 H 2.132654 4.247315 5.004084 4.361342 2.471162 12 H 1.120084 2.456325 4.255485 4.995362 4.352422 13 H 1.234486 2.680965 4.329680 4.733600 3.977238 14 H 2.179786 3.950851 4.420622 4.004170 2.624050 15 O 2.335652 3.852563 5.025345 4.844404 3.684100 16 C 2.760435 3.661418 3.477709 2.644982 2.299996 17 C 2.284675 2.448972 2.867547 3.207309 3.514367 18 H 3.711733 4.445400 3.614861 2.091603 2.132081 19 H 3.024535 2.295420 2.323359 3.272844 4.285178 20 C 1.901191 2.591966 4.045875 4.533278 4.168545 21 O 2.509059 2.653155 4.669027 5.599370 5.351270 22 C 2.817338 4.351540 4.791022 3.957678 2.564833 23 O 3.744791 5.493437 5.828102 4.616481 2.652649 11 12 13 14 15 11 H 0.000000 12 H 2.690342 0.000000 13 H 2.273066 1.868515 0.000000 14 H 1.799893 2.370052 3.104098 0.000000 15 O 2.111252 3.103545 1.382909 3.588338 0.000000 16 C 2.736853 3.876049 2.733743 3.500737 2.361835 17 C 3.298630 3.327049 2.166540 3.843497 2.386826 18 H 3.474365 4.810361 3.822322 4.044152 3.385884 19 H 4.336268 3.939114 3.039799 4.624329 3.428071 20 C 2.953798 2.706782 1.028288 3.840787 1.466373 21 O 3.859892 2.880189 1.608184 4.623958 2.336068 22 C 1.950964 3.786654 2.389581 3.411332 1.395917 23 O 2.170045 4.583408 3.358754 3.769098 2.236748 16 17 18 19 20 16 C 0.000000 17 C 1.467693 0.000000 18 H 1.100638 2.338456 0.000000 19 H 2.320595 1.100959 2.871979 0.000000 20 C 2.381075 1.496236 3.458452 2.295519 0.000000 21 O 3.604363 2.510413 4.663867 2.950675 1.238768 22 C 1.496890 2.378136 2.267960 3.441409 2.336030 23 O 2.494228 3.584257 2.904156 4.630259 3.471846 21 22 23 21 O 0.000000 22 C 3.486557 0.000000 23 O 4.537281 1.220413 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519185 -0.867784 0.293435 2 6 0 -2.294368 0.179782 -0.209763 3 6 0 -1.700595 1.441402 -0.268876 4 6 0 -0.488324 1.653796 0.420202 5 6 0 0.047371 0.689643 1.453898 6 6 0 -0.321247 -0.757691 1.209341 7 1 0 -1.967289 -1.876898 0.339157 8 1 0 -3.272396 0.034148 -0.689292 9 1 0 -2.150760 2.216491 -0.906043 10 1 0 0.020930 2.633961 0.411594 11 1 0 1.168644 0.739034 1.506422 12 1 0 -0.428327 -1.321454 2.171262 13 1 0 0.632036 -1.289801 0.633090 14 1 0 -0.331554 1.029243 2.457632 15 8 0 1.662529 -0.636150 -0.017498 16 6 0 0.098149 0.828196 -1.010810 17 6 0 -0.482810 -0.518827 -1.057062 18 1 0 -0.204419 1.756679 -1.518526 19 1 0 -1.352427 -0.873445 -1.631624 20 6 0 0.484745 -1.433452 -0.374405 21 8 0 0.509676 -2.659685 -0.200399 22 6 0 1.466517 0.685744 -0.420932 23 8 0 2.345800 1.489233 -0.155084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2669745 1.2072695 0.8127496 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 496.5983957157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996072 -0.005729 -0.005407 0.088201 Ang= -10.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.365194350192 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0076 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 0.001484938 0.024997292 0.002723759 2 6 -0.092541844 -0.072513524 0.046844439 3 6 0.012804028 -0.075906764 0.115248685 4 6 0.025646755 0.036231491 -0.030506421 5 6 -0.023516197 -0.004132183 0.055576228 6 6 -0.065540845 -0.022790802 0.134933030 7 1 0.005634360 -0.002089750 -0.002503762 8 1 0.004150743 0.002898924 0.001527244 9 1 -0.005868479 -0.000178169 0.005312388 10 1 -0.008482098 -0.002837902 0.008964758 11 1 -0.014850557 0.007223857 0.016251847 12 1 0.000083164 -0.003021605 -0.001758391 13 1 -0.117258410 0.124242222 0.204824315 14 1 0.002252836 0.000972409 0.001554442 15 8 -0.022007747 0.034536094 -0.128749249 16 6 -0.035639516 0.038173986 -0.018208458 17 6 0.056617213 0.004830189 -0.006698678 18 1 0.023193565 -0.006990465 -0.052005096 19 1 0.019072215 -0.005705933 -0.055128676 20 6 0.128890473 -0.087176139 -0.189250762 21 8 0.083524247 0.006330412 -0.040326501 22 6 0.026649344 -0.001428451 -0.055647506 23 8 -0.004298190 0.004334811 -0.012977637 ------------------------------------------------------------------- Cartesian Forces: Max 0.204824315 RMS 0.059152098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.294105617 RMS 0.037566611 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 --- -0.04068 0.00965 0.01088 0.01492 0.01637 Eigenvalues --- 0.01920 0.02017 0.02218 0.02605 0.02709 Eigenvalues --- 0.02780 0.02940 0.03142 0.03579 0.03857 Eigenvalues --- 0.04470 0.04873 0.05196 0.05682 0.06594 Eigenvalues --- 0.06791 0.07779 0.07947 0.08242 0.08937 Eigenvalues --- 0.09509 0.10343 0.10716 0.11319 0.12353 Eigenvalues --- 0.14938 0.15657 0.15815 0.15938 0.16749 Eigenvalues --- 0.18044 0.19202 0.21197 0.23127 0.24494 Eigenvalues --- 0.24867 0.26804 0.27494 0.28185 0.30729 Eigenvalues --- 0.30992 0.31300 0.31386 0.31437 0.32683 Eigenvalues --- 0.32686 0.33030 0.33056 0.33285 0.34078 Eigenvalues --- 0.34078 0.37540 0.39012 0.40234 0.42574 Eigenvalues --- 0.43936 0.96225 0.963751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D95 D87 R4 D89 D8 1 0.32645 -0.23095 0.21174 0.19880 0.19694 R11 D9 D92 D78 D83 1 0.18757 0.17555 0.16545 0.15829 -0.15400 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08702 -0.01320 0.07798 -0.04068 2 R2 0.03904 0.00633 0.01699 0.00965 3 R3 0.00562 -0.00131 -0.00267 0.01088 4 R4 0.11097 0.21174 -0.00959 0.01492 5 R5 -0.05559 0.00676 0.03032 0.01637 6 R6 -0.00126 0.00133 0.01186 0.01920 7 R7 0.06788 -0.01737 -0.00631 0.02017 8 R8 -0.00063 0.00316 0.00575 0.02218 9 R9 0.02116 0.00525 0.04017 0.02605 10 R10 0.00522 -0.00216 -0.01432 0.02709 11 R11 0.12739 0.18757 -0.03490 0.02780 12 R12 -0.01189 0.00310 0.05821 0.02940 13 R13 -0.00013 0.00115 -0.00755 0.03142 14 R14 -0.00125 0.00282 -0.00193 0.03579 15 R15 -0.00316 -0.00319 -0.00394 0.03857 16 R16 0.07279 0.12188 -0.04223 0.04470 17 R17 0.63087 0.09136 -0.00457 0.04873 18 R18 0.04452 0.09942 -0.01823 0.05196 19 R19 -0.00339 -0.00666 0.00291 0.05682 20 R20 0.06915 -0.00246 0.00613 0.06594 21 R21 0.01119 -0.00314 -0.00254 0.06791 22 R22 0.01449 -0.00918 -0.04600 0.07779 23 R23 0.01146 -0.00574 0.00146 0.07947 24 R24 0.02604 -0.01091 -0.04250 0.08242 25 R25 0.01869 0.03261 -0.00374 0.08937 26 R26 0.00353 0.00152 -0.07047 0.09509 27 A1 -0.01656 0.05311 0.09860 0.10343 28 A2 -0.00734 -0.02712 0.06164 0.10716 29 A3 0.07004 -0.06661 -0.00863 0.11319 30 A4 -0.01543 0.00341 0.08183 0.12353 31 A5 0.07283 0.00285 0.09734 0.14938 32 A6 -0.04780 0.00302 0.05961 0.15657 33 A7 -0.00740 -0.00881 0.07557 0.15815 34 A8 -0.01151 0.01382 -0.01062 0.15938 35 A9 0.01630 -0.00859 -0.00618 0.16749 36 A10 -0.01765 -0.01039 0.06857 0.18044 37 A11 0.01856 -0.00740 -0.03731 0.19202 38 A12 -0.00343 0.01622 -0.02111 0.21197 39 A13 -0.00735 0.03406 -0.10298 0.23127 40 A14 -0.00457 -0.02703 0.17963 0.24494 41 A15 0.07505 -0.07097 -0.00079 0.24867 42 A16 -0.01651 0.00745 0.00776 0.26804 43 A17 0.06915 0.03351 0.01618 0.27494 44 A18 -0.02348 -0.02142 0.24477 0.28185 45 A19 -0.01198 0.00078 0.15367 0.30729 46 A20 0.01092 0.02339 0.04360 0.30992 47 A21 0.00470 -0.02510 0.00270 0.31300 48 A22 -0.01164 0.01518 0.00455 0.31386 49 A23 0.01141 0.00826 -0.00897 0.31437 50 A24 -0.00255 -0.02407 0.00240 0.32683 51 A25 -0.00894 -0.03355 -0.00299 0.32686 52 A26 -0.00895 0.03447 -0.01485 0.33030 53 A27 0.02399 0.04814 -0.00295 0.33056 54 A28 0.01875 0.03477 0.06230 0.33285 55 A29 -0.02033 -0.03002 0.00008 0.34078 56 A30 -0.00492 -0.05840 0.00181 0.34078 57 A31 0.03173 -0.05213 0.01480 0.37540 58 A32 0.00894 -0.01106 0.02087 0.39012 59 A33 -0.02337 -0.03300 0.13566 0.40234 60 A34 0.03113 -0.08577 -0.09304 0.42574 61 A35 0.13359 0.03669 -0.09144 0.43936 62 A36 -0.01212 0.03250 0.03851 0.96225 63 A37 -0.00473 0.01935 0.06495 0.96375 64 A38 -0.01948 -0.02729 0.000001000.00000 65 A39 -0.04151 -0.02922 0.000001000.00000 66 A40 0.04576 -0.10063 0.000001000.00000 67 A41 0.10818 -0.00985 0.000001000.00000 68 A42 -0.01779 0.03647 0.000001000.00000 69 A43 -0.00953 0.00224 0.000001000.00000 70 A44 0.00589 -0.00970 0.000001000.00000 71 A45 0.18051 0.00834 0.000001000.00000 72 A46 -0.17584 0.03880 0.000001000.00000 73 A47 0.08780 0.12147 0.000001000.00000 74 A48 -0.00623 -0.01652 0.000001000.00000 75 A49 0.00216 0.01543 0.000001000.00000 76 A50 -0.00584 -0.02621 0.000001000.00000 77 A51 0.00807 0.00086 0.000001000.00000 78 A52 -0.00089 0.00831 0.000001000.00000 79 A53 -0.00843 0.00043 0.000001000.00000 80 D1 0.13521 -0.11561 0.000001000.00000 81 D2 0.11784 -0.14237 0.000001000.00000 82 D3 0.00341 -0.02040 0.000001000.00000 83 D4 -0.01396 -0.04715 0.000001000.00000 84 D5 -0.01376 -0.05873 0.000001000.00000 85 D6 -0.03113 -0.08548 0.000001000.00000 86 D7 -0.13497 0.14960 0.000001000.00000 87 D8 -0.12427 0.19694 0.000001000.00000 88 D9 -0.11985 0.17555 0.000001000.00000 89 D10 -0.01240 0.06663 0.000001000.00000 90 D11 -0.00170 0.11397 0.000001000.00000 91 D12 0.00272 0.09258 0.000001000.00000 92 D13 0.01104 0.06142 0.000001000.00000 93 D14 0.02175 0.10876 0.000001000.00000 94 D15 0.02617 0.08738 0.000001000.00000 95 D16 -0.01755 0.03571 0.000001000.00000 96 D17 -0.01095 0.04586 0.000001000.00000 97 D18 0.01653 0.03315 0.000001000.00000 98 D19 0.01607 -0.02399 0.000001000.00000 99 D20 0.02267 -0.01385 0.000001000.00000 100 D21 0.05016 -0.02655 0.000001000.00000 101 D22 0.00324 -0.03009 0.000001000.00000 102 D23 0.00984 -0.01995 0.000001000.00000 103 D24 0.03732 -0.03266 0.000001000.00000 104 D25 0.01879 -0.01172 0.000001000.00000 105 D26 -0.01834 -0.03425 0.000001000.00000 106 D27 0.03786 0.01153 0.000001000.00000 107 D28 0.00072 -0.01101 0.000001000.00000 108 D29 -0.14857 0.09576 0.000001000.00000 109 D30 0.00066 0.01992 0.000001000.00000 110 D31 -0.01657 0.08549 0.000001000.00000 111 D32 -0.11133 0.12005 0.000001000.00000 112 D33 0.03790 0.04421 0.000001000.00000 113 D34 0.02067 0.10978 0.000001000.00000 114 D35 0.13849 -0.04628 0.000001000.00000 115 D36 0.12287 -0.00795 0.000001000.00000 116 D37 0.12833 -0.03874 0.000001000.00000 117 D38 0.00109 0.01946 0.000001000.00000 118 D39 -0.01453 0.05779 0.000001000.00000 119 D40 -0.00906 0.02700 0.000001000.00000 120 D41 0.00568 0.01511 0.000001000.00000 121 D42 -0.00994 0.05344 0.000001000.00000 122 D43 -0.00448 0.02264 0.000001000.00000 123 D44 0.00229 -0.03417 0.000001000.00000 124 D45 -0.00299 -0.03495 0.000001000.00000 125 D46 -0.03900 -0.06372 0.000001000.00000 126 D47 -0.01048 -0.00740 0.000001000.00000 127 D48 -0.01575 -0.00817 0.000001000.00000 128 D49 -0.05177 -0.03695 0.000001000.00000 129 D50 -0.00938 0.00678 0.000001000.00000 130 D51 -0.01465 0.00600 0.000001000.00000 131 D52 -0.05067 -0.02277 0.000001000.00000 132 D53 0.00724 -0.05862 0.000001000.00000 133 D54 0.01139 -0.10579 0.000001000.00000 134 D55 0.01914 -0.03694 0.000001000.00000 135 D56 0.00984 -0.10046 0.000001000.00000 136 D57 0.01399 -0.14763 0.000001000.00000 137 D58 0.02174 -0.07878 0.000001000.00000 138 D59 0.01349 -0.08468 0.000001000.00000 139 D60 0.01764 -0.13184 0.000001000.00000 140 D61 0.02539 -0.06299 0.000001000.00000 141 D62 0.00880 -0.09801 0.000001000.00000 142 D63 0.01734 -0.06829 0.000001000.00000 143 D64 0.00791 -0.06457 0.000001000.00000 144 D65 0.04660 0.08762 0.000001000.00000 145 D66 -0.10041 0.11966 0.000001000.00000 146 D67 -0.05644 0.03391 0.000001000.00000 147 D68 0.19708 0.01730 0.000001000.00000 148 D69 0.02897 0.06818 0.000001000.00000 149 D70 -0.04582 -0.13858 0.000001000.00000 150 D71 -0.00505 -0.03177 0.000001000.00000 151 D72 -0.01786 0.06241 0.000001000.00000 152 D73 0.00293 0.00406 0.000001000.00000 153 D74 0.02032 -0.14200 0.000001000.00000 154 D75 -0.10243 0.02346 0.000001000.00000 155 D76 -0.01357 0.13889 0.000001000.00000 156 D77 0.00382 -0.00716 0.000001000.00000 157 D78 -0.11893 0.15829 0.000001000.00000 158 D79 0.14173 0.04091 0.000001000.00000 159 D80 0.15912 -0.10514 0.000001000.00000 160 D81 0.03636 0.06031 0.000001000.00000 161 D82 -0.00122 -0.03900 0.000001000.00000 162 D83 0.01357 -0.15400 0.000001000.00000 163 D84 -0.02006 -0.01911 0.000001000.00000 164 D85 -0.00527 -0.13411 0.000001000.00000 165 D86 0.11584 -0.11595 0.000001000.00000 166 D87 0.13063 -0.23095 0.000001000.00000 167 D88 -0.02769 -0.04415 0.000001000.00000 168 D89 0.06092 0.19880 0.000001000.00000 169 D90 0.13627 -0.06952 0.000001000.00000 170 D91 -0.03989 -0.07751 0.000001000.00000 171 D92 0.04873 0.16545 0.000001000.00000 172 D93 0.01831 0.09148 0.000001000.00000 173 D94 -0.15785 0.08350 0.000001000.00000 174 D95 -0.06923 0.32645 0.000001000.00000 RFO step: Lambda0=6.024649437D-02 Lambda=-3.82991347D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.04480476 RMS(Int)= 0.00213035 Iteration 2 RMS(Cart)= 0.00185121 RMS(Int)= 0.00112465 Iteration 3 RMS(Cart)= 0.00000928 RMS(Int)= 0.00112461 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00112461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63988 0.08061 0.00000 0.05585 0.05582 2.69570 R2 2.85721 0.02677 0.00000 0.01518 0.01206 2.86928 R3 2.08830 0.00391 0.00000 0.00316 0.00316 2.09146 R4 3.28382 0.13680 0.00000 0.00156 0.00087 3.28469 R5 2.63733 -0.05114 0.00000 -0.03813 -0.03746 2.59987 R6 2.07672 -0.00030 0.00000 -0.00082 -0.00082 2.07589 R7 2.66548 0.06499 0.00000 0.04787 0.04852 2.71400 R8 2.07818 0.00080 0.00000 -0.00107 -0.00107 2.07710 R9 2.85660 0.02673 0.00000 0.01468 0.01473 2.87133 R10 2.08739 0.00365 0.00000 0.00326 0.00326 2.09065 R11 3.31288 0.14460 0.00000 0.01689 0.01766 3.33054 R12 2.85996 0.00187 0.00000 -0.00255 -0.00237 2.85759 R13 2.12327 -0.00068 0.00000 -0.00046 -0.00046 2.12281 R14 2.12659 0.00026 0.00000 -0.00138 -0.00138 2.12521 R15 2.11665 -0.00314 0.00000 -0.00072 -0.00072 2.11593 R16 2.33284 0.09582 0.00000 0.00592 0.00370 2.33654 R17 1.94318 0.29411 0.00000 0.20007 0.20172 2.14490 R18 2.77104 0.07891 0.00000 -0.00547 -0.00677 2.76427 R19 2.63790 -0.00493 0.00000 0.00011 0.00002 2.63792 R20 2.77354 0.04610 0.00000 0.03527 0.03507 2.80861 R21 2.07990 0.00827 0.00000 0.00710 0.00710 2.08700 R22 2.82871 0.02227 0.00000 0.01711 0.01834 2.84705 R23 2.08051 0.00784 0.00000 0.00836 0.00836 2.08887 R24 2.82748 0.03024 0.00000 0.02499 0.02749 2.85497 R25 2.34093 0.06453 0.00000 0.00494 0.00494 2.34587 R26 2.30625 0.01045 0.00000 0.00258 0.00258 2.30883 A1 2.21837 -0.00414 0.00000 -0.02663 -0.02924 2.18913 A2 2.06537 -0.00731 0.00000 0.00360 0.00357 2.06894 A3 1.47105 0.02424 0.00000 0.05677 0.05848 1.52952 A4 1.94196 -0.00026 0.00000 -0.00230 -0.00266 1.93930 A5 1.55443 0.02940 0.00000 0.02372 0.02409 1.57852 A6 2.04583 -0.02641 0.00000 -0.02425 -0.02485 2.02098 A7 2.04548 -0.00213 0.00000 0.00069 -0.00054 2.04494 A8 2.15513 -0.00329 0.00000 -0.00858 -0.00800 2.14713 A9 2.07140 0.00487 0.00000 0.00845 0.00908 2.08048 A10 2.07269 -0.00480 0.00000 -0.00037 -0.00092 2.07177 A11 2.08004 0.00477 0.00000 0.00775 0.00801 2.08805 A12 2.12790 -0.00043 0.00000 -0.00741 -0.00712 2.12078 A13 2.14432 -0.00183 0.00000 -0.01696 -0.01955 2.12477 A14 2.12474 -0.00866 0.00000 0.00259 0.00185 2.12659 A15 1.38760 0.03078 0.00000 0.06275 0.06363 1.45123 A16 1.99097 0.00036 0.00000 -0.00259 -0.00257 1.98840 A17 1.71051 0.02832 0.00000 0.01057 0.01121 1.72173 A18 1.83102 -0.01734 0.00000 -0.00368 -0.00433 1.82669 A19 1.99670 -0.00413 0.00000 -0.00613 -0.00767 1.98904 A20 1.93647 0.00793 0.00000 -0.00319 -0.00323 1.93324 A21 1.87352 -0.00167 0.00000 0.01026 0.01109 1.88461 A22 1.86780 -0.00228 0.00000 -0.00876 -0.00791 1.85989 A23 1.92913 0.00666 0.00000 0.00487 0.00488 1.93401 A24 1.85570 -0.00657 0.00000 0.00365 0.00343 1.85913 A25 1.93960 -0.00490 0.00000 0.01044 0.01107 1.95067 A26 1.99088 -0.00242 0.00000 -0.01627 -0.01628 1.97461 A27 1.87305 0.01303 0.00000 -0.01314 -0.01486 1.85819 A28 1.94535 0.00692 0.00000 -0.00654 -0.00660 1.93875 A29 1.87503 -0.01009 0.00000 0.00298 0.00290 1.87793 A30 1.83149 -0.00267 0.00000 0.02401 0.02518 1.85667 A31 1.98992 0.01373 0.00000 0.04874 0.04797 2.03789 A32 1.90897 -0.00036 0.00000 0.00588 0.00428 1.91325 A33 1.90236 -0.02279 0.00000 -0.00236 -0.00335 1.89901 A34 1.45786 0.00836 0.00000 0.04650 0.04711 1.50496 A35 1.59976 0.06798 0.00000 0.04586 0.04631 1.64607 A36 2.27953 -0.00361 0.00000 -0.01824 -0.01944 2.26009 A37 1.86181 0.00057 0.00000 -0.00926 -0.00920 1.85261 A38 2.10989 -0.01022 0.00000 0.00322 -0.00027 2.10962 A39 1.97783 -0.02500 0.00000 -0.00827 -0.00821 1.96962 A40 1.44025 0.01091 0.00000 0.05536 0.05426 1.49451 A41 1.47900 0.04657 0.00000 0.04937 0.05099 1.52999 A42 2.24557 -0.00272 0.00000 -0.01887 -0.01956 2.22601 A43 1.86573 -0.00207 0.00000 -0.00619 -0.00777 1.85797 A44 2.15554 -0.00137 0.00000 0.00579 0.00237 2.15791 A45 1.12688 0.07879 0.00000 0.07098 0.07118 1.19806 A46 2.04233 -0.07289 0.00000 -0.08998 -0.09057 1.95176 A47 1.56857 0.04581 0.00000 -0.00773 -0.00845 1.56012 A48 1.87347 -0.01181 0.00000 0.00332 0.00511 1.87858 A49 2.08044 0.01592 0.00000 -0.00011 -0.00051 2.07993 A50 2.32157 -0.00940 0.00000 0.00356 0.00066 2.32223 A51 1.90961 0.01151 0.00000 0.00638 0.00752 1.91713 A52 2.04805 -0.00724 0.00000 -0.00882 -0.00972 2.03833 A53 2.32103 -0.00384 0.00000 -0.00100 -0.00185 2.31918 D1 0.40144 0.03991 0.00000 0.09356 0.09283 0.49427 D2 -2.90262 0.03647 0.00000 0.09845 0.09761 -2.80501 D3 -3.13100 0.00143 0.00000 0.01082 0.01055 -3.12045 D4 -0.15187 -0.00201 0.00000 0.01571 0.01533 -0.13654 D5 -1.07289 -0.01668 0.00000 0.01521 0.01625 -1.05663 D6 1.90624 -0.02012 0.00000 0.02010 0.02103 1.92727 D7 -0.08482 -0.03634 0.00000 -0.10602 -0.10559 -0.19041 D8 2.13224 -0.03302 0.00000 -0.11944 -0.11857 2.01366 D9 -2.13014 -0.02925 0.00000 -0.10752 -0.10621 -2.23635 D10 -2.85834 0.00116 0.00000 -0.02967 -0.03017 -2.88851 D11 -0.64128 0.00448 0.00000 -0.04309 -0.04316 -0.68444 D12 1.37953 0.00825 0.00000 -0.03118 -0.03079 1.34873 D13 1.34828 0.01722 0.00000 -0.01311 -0.01305 1.33522 D14 -2.71785 0.02053 0.00000 -0.02653 -0.02604 -2.74389 D15 -0.69704 0.02431 0.00000 -0.01461 -0.01367 -0.71071 D16 1.09589 -0.00498 0.00000 -0.02170 -0.02176 1.07413 D17 -1.15586 -0.00236 0.00000 -0.02421 -0.02357 -1.17943 D18 2.94860 0.01170 0.00000 -0.00784 -0.00901 2.93959 D19 -1.12843 0.00564 0.00000 0.01400 0.01320 -1.11523 D20 2.90301 0.00825 0.00000 0.01149 0.01139 2.91440 D21 0.72428 0.02232 0.00000 0.02786 0.02594 0.75022 D22 -3.11019 -0.00490 0.00000 0.00849 0.00847 -3.10172 D23 0.92124 -0.00228 0.00000 0.00598 0.00666 0.92790 D24 -1.25748 0.01178 0.00000 0.02234 0.02121 -1.23627 D25 -0.22633 0.00694 0.00000 0.01222 0.01206 -0.21427 D26 2.84008 0.00011 0.00000 0.01139 0.01123 2.85131 D27 3.06966 0.01096 0.00000 0.00919 0.00908 3.07874 D28 -0.14712 0.00412 0.00000 0.00835 0.00826 -0.13886 D29 -0.23704 -0.04517 0.00000 -0.09121 -0.09118 -0.32822 D30 -3.13537 0.00716 0.00000 -0.00314 -0.00306 -3.13844 D31 1.38271 0.00873 0.00000 -0.03590 -0.03619 1.34652 D32 2.98189 -0.03837 0.00000 -0.09105 -0.09103 2.89086 D33 0.08356 0.01397 0.00000 -0.00297 -0.00291 0.08065 D34 -1.68154 0.01553 0.00000 -0.03574 -0.03604 -1.71758 D35 0.53912 0.04577 0.00000 0.06834 0.06779 0.60692 D36 2.65422 0.04583 0.00000 0.04998 0.04961 2.70384 D37 -1.60825 0.04122 0.00000 0.05855 0.05841 -1.54984 D38 -2.82876 -0.00405 0.00000 -0.01273 -0.01309 -2.84185 D39 -0.71366 -0.00400 0.00000 -0.03110 -0.03127 -0.74492 D40 1.30705 -0.00861 0.00000 -0.02253 -0.02247 1.28458 D41 -0.90316 -0.00874 0.00000 -0.01215 -0.01292 -0.91607 D42 1.21195 -0.00868 0.00000 -0.03052 -0.03110 1.18085 D43 -3.05053 -0.01329 0.00000 -0.02195 -0.02230 -3.07283 D44 -1.08452 0.00434 0.00000 0.01895 0.01925 -1.06527 D45 1.19879 0.00011 0.00000 0.01572 0.01546 1.21425 D46 -2.97424 -0.01828 0.00000 0.01211 0.01214 -2.96210 D47 1.04630 0.00031 0.00000 0.00343 0.00336 1.04966 D48 -2.95358 -0.00392 0.00000 0.00019 -0.00043 -2.95400 D49 -0.84342 -0.02230 0.00000 -0.00342 -0.00375 -0.84717 D50 3.09930 0.00613 0.00000 0.00349 0.00347 3.10277 D51 -0.90058 0.00190 0.00000 0.00026 -0.00031 -0.90090 D52 1.20957 -0.01649 0.00000 -0.00335 -0.00363 1.20593 D53 -0.35146 -0.00015 0.00000 0.02556 0.02595 -0.32550 D54 -2.59321 0.00148 0.00000 0.04423 0.04419 -2.54902 D55 1.69265 0.00685 0.00000 0.01725 0.01586 1.70851 D56 -2.50400 -0.00588 0.00000 0.04025 0.04083 -2.46317 D57 1.53743 -0.00425 0.00000 0.05892 0.05906 1.59649 D58 -0.45989 0.00112 0.00000 0.03194 0.03073 -0.42916 D59 1.76557 -0.00024 0.00000 0.03831 0.03869 1.80427 D60 -0.47618 0.00139 0.00000 0.05698 0.05693 -0.41925 D61 -2.47350 0.00676 0.00000 0.03000 0.02860 -2.44491 D62 0.27899 -0.00136 0.00000 0.04042 0.04147 0.32047 D63 -1.80813 0.00281 0.00000 0.03359 0.03491 -1.77322 D64 2.40288 0.00100 0.00000 0.02759 0.02815 2.43104 D65 2.14352 0.02075 0.00000 -0.01246 -0.01635 2.12717 D66 0.44437 -0.03094 0.00000 -0.08580 -0.08302 0.36135 D67 -1.99690 -0.01125 0.00000 -0.03012 -0.03259 -2.02949 D68 -1.94761 0.07783 0.00000 0.06981 0.06774 -1.87987 D69 0.01131 0.01227 0.00000 -0.02179 -0.02134 -0.01002 D70 3.03674 -0.02833 0.00000 0.02932 0.02930 3.06604 D71 0.04876 0.00173 0.00000 0.01910 0.01848 0.06724 D72 3.10176 0.00574 0.00000 -0.01473 -0.01494 3.08683 D73 -0.01444 -0.00232 0.00000 -0.00223 -0.00163 -0.01607 D74 1.72045 -0.01064 0.00000 0.05731 0.05560 1.77605 D75 -1.61188 -0.04633 0.00000 -0.05288 -0.05337 -1.66525 D76 -1.72384 0.00850 0.00000 -0.05654 -0.05480 -1.77864 D77 0.01105 0.00019 0.00000 0.00300 0.00244 0.01349 D78 2.96191 -0.03550 0.00000 -0.10719 -0.10653 2.85537 D79 1.69186 0.06565 0.00000 0.04443 0.04517 1.73702 D80 -2.85643 0.05734 0.00000 0.10397 0.10240 -2.75403 D81 0.09442 0.02165 0.00000 -0.00622 -0.00657 0.08785 D82 1.83633 -0.01665 0.00000 0.00338 0.00303 1.83936 D83 -1.19762 -0.02152 0.00000 0.04492 0.04419 -1.15343 D84 -0.09057 -0.01518 0.00000 -0.00797 -0.00739 -0.09796 D85 -3.12453 -0.02004 0.00000 0.03357 0.03378 -3.09075 D86 -2.99036 0.03420 0.00000 0.08493 0.08555 -2.90481 D87 0.25888 0.02934 0.00000 0.12647 0.12671 0.38559 D88 -2.03596 -0.00800 0.00000 0.01095 0.01021 -2.02575 D89 1.24446 0.03814 0.00000 -0.04978 -0.05028 1.19417 D90 1.15047 0.05291 0.00000 0.08521 0.08119 1.23166 D91 -0.06721 -0.02065 0.00000 0.01648 0.01636 -0.05085 D92 -3.06998 0.02550 0.00000 -0.04424 -0.04413 -3.11411 D93 -2.16960 0.01934 0.00000 -0.02115 -0.02537 -2.19497 D94 2.89590 -0.05422 0.00000 -0.08988 -0.09019 2.80571 D95 -0.10687 -0.00808 0.00000 -0.15060 -0.15069 -0.25755 Item Value Threshold Converged? Maximum Force 0.294106 0.000450 NO RMS Force 0.037567 0.000300 NO Maximum Displacement 0.216748 0.001800 NO RMS Displacement 0.045480 0.001200 NO Predicted change in Energy=-1.499235D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581058 -4.561748 3.069805 2 6 0 -1.262351 -5.815043 3.072358 3 6 0 -2.500687 -5.858067 2.474462 4 6 0 -3.144321 -4.620891 2.131297 5 6 0 -2.728803 -3.302081 2.761217 6 6 0 -1.247563 -3.197689 3.047050 7 1 0 0.425478 -4.506089 3.526631 8 1 0 -0.788850 -6.753164 3.392458 9 1 0 -2.941104 -6.828629 2.205788 10 1 0 -4.140998 -4.594795 1.651812 11 1 0 -2.986567 -2.440472 2.088099 12 1 0 -1.057486 -2.599619 3.974367 13 1 0 -0.730390 -2.570413 2.115468 14 1 0 -3.328160 -3.162900 3.702574 15 8 0 -1.255399 -2.389371 0.733307 16 6 0 -2.003547 -4.644037 0.788048 17 6 0 -0.621030 -4.625186 1.333240 18 1 0 -2.593011 -5.492328 0.397380 19 1 0 0.075458 -5.477763 1.432681 20 6 0 -0.180220 -3.180143 1.331990 21 8 0 0.877515 -2.616495 1.655300 22 6 0 -2.304284 -3.231293 0.359641 23 8 0 -3.300928 -2.697210 -0.103177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426505 0.000000 3 C 2.391621 1.375793 0.000000 4 C 2.730313 2.419381 1.436186 0.000000 5 C 2.508943 2.926135 2.582117 1.519445 0.000000 6 C 1.518356 2.617519 2.995962 2.542006 1.512173 7 H 1.106753 2.183687 3.390773 3.834527 3.461933 8 H 2.224767 1.098516 2.138761 3.418385 4.008972 9 H 3.384537 2.143948 1.099156 2.218322 3.576327 10 H 3.832098 3.434176 2.227831 1.106324 2.212732 11 H 3.354107 3.915280 3.473516 2.186545 1.123343 12 H 2.212502 3.345825 3.866527 3.440542 2.181396 13 H 2.213250 3.424361 3.751199 3.167297 2.223956 14 H 3.147021 3.420322 3.075207 2.151382 1.124613 15 O 3.260856 4.148064 4.076054 3.240692 2.667654 16 C 2.690105 2.671835 2.136588 1.762447 2.494040 17 C 1.738183 2.202631 2.521010 2.646490 2.869221 18 H 3.472145 3.005047 2.111057 2.017378 3.225421 19 H 1.987530 2.142903 2.804722 3.404302 3.789786 20 C 2.255993 3.338052 3.723048 3.391244 2.924522 21 O 2.812875 4.100950 4.753005 4.518776 3.833876 22 C 3.476292 3.888473 3.378015 2.403209 2.439835 23 O 4.576244 4.894967 4.156396 2.952618 2.982943 6 7 8 9 10 6 C 0.000000 7 H 2.177378 0.000000 8 H 3.601546 2.557722 0.000000 9 H 4.093840 4.297987 2.458877 0.000000 10 H 3.502936 4.937157 4.350322 2.595505 0.000000 11 H 2.125347 4.240071 5.013046 4.389970 2.482774 12 H 1.119703 2.456477 4.202704 4.955847 4.345462 13 H 1.236441 2.659747 4.373732 4.798731 3.993162 14 H 2.181697 3.990602 4.408431 3.978410 2.629953 15 O 2.450887 3.886965 5.131417 4.971600 3.746229 16 C 2.786849 3.663199 3.564668 2.767930 2.305908 17 C 2.316773 2.433172 2.965946 3.316510 3.534485 18 H 3.754510 4.458268 3.716880 2.275348 2.185276 19 H 3.091167 2.334800 2.492871 3.394434 4.313486 20 C 2.020139 2.634664 4.169225 4.658052 4.217972 21 O 2.605899 2.697552 4.786076 5.712001 5.394363 22 C 2.887898 4.371102 4.888568 4.093241 2.627235 23 O 3.793510 5.507599 5.914454 4.746516 2.717818 11 12 13 14 15 11 H 0.000000 12 H 2.702719 0.000000 13 H 2.260081 1.887684 0.000000 14 H 1.801421 2.355232 3.101347 0.000000 15 O 2.198867 3.253897 1.489557 3.702868 0.000000 16 C 2.740833 3.902219 2.771803 3.527439 2.376182 17 C 3.307349 3.356929 2.201348 3.883372 2.400252 18 H 3.511017 4.849788 3.867657 4.109865 3.395643 19 H 4.362421 4.003430 3.093263 4.700598 3.434890 20 C 2.999067 2.844075 1.135032 3.940748 1.462789 21 O 3.892227 3.020362 1.673092 4.709309 2.334732 22 C 2.019524 3.875534 2.448843 3.496885 1.395929 23 O 2.228549 4.654989 3.397959 3.834234 2.231291 16 17 18 19 20 16 C 0.000000 17 C 1.486252 0.000000 18 H 1.104394 2.348718 0.000000 19 H 2.330862 1.105383 2.862305 0.000000 20 C 2.400704 1.510783 3.470051 2.313994 0.000000 21 O 3.628164 2.526697 4.679457 2.979884 1.241383 22 C 1.506593 2.392525 2.279707 3.444012 2.336606 23 O 2.503521 3.600311 2.926497 4.635765 3.468681 21 22 23 21 O 0.000000 22 C 3.490064 0.000000 23 O 4.534108 1.221779 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304716 -1.182958 0.250086 2 6 0 -2.328138 -0.324674 -0.250787 3 6 0 -2.047172 1.020902 -0.308137 4 6 0 -0.880564 1.511505 0.370807 5 6 0 -0.198347 0.711332 1.467627 6 6 0 -0.232256 -0.784467 1.248304 7 1 0 -1.498987 -2.271898 0.287097 8 1 0 -3.249583 -0.700114 -0.716322 9 1 0 -2.672438 1.680864 -0.925904 10 1 0 -0.607222 2.583488 0.361264 11 1 0 0.884360 0.997741 1.554896 12 1 0 -0.311543 -1.332531 2.221482 13 1 0 0.850263 -1.113821 0.749842 14 1 0 -0.680816 0.982654 2.446587 15 8 0 1.811528 -0.254815 0.003613 16 6 0 -0.041831 0.824888 -1.018906 17 6 0 -0.304597 -0.637297 -1.062658 18 1 0 -0.501686 1.639059 -1.606564 19 1 0 -1.015905 -1.174536 -1.716330 20 6 0 0.861276 -1.302516 -0.369340 21 8 0 1.153533 -2.489433 -0.152906 22 6 0 1.328974 0.986348 -0.415045 23 8 0 1.995913 1.965589 -0.116676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541572 1.1522262 0.7879995 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 491.9451720297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993420 0.006501 0.014331 -0.113438 Ang= 13.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.219341719083 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0046 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 -0.010984868 0.013979186 -0.019079842 2 6 -0.058988127 -0.040017816 0.037842077 3 6 -0.002369613 -0.044616962 0.085698522 4 6 0.043593698 0.025074538 -0.037134308 5 6 -0.018454283 -0.009379121 0.037485193 6 6 -0.049182907 -0.015133707 0.102636076 7 1 0.002932785 -0.003354735 -0.003395919 8 1 0.005039605 0.003513288 0.001055423 9 1 -0.006006915 0.001614763 0.003445566 10 1 -0.005134525 -0.003766904 0.009047404 11 1 -0.012400492 0.004660396 0.011302954 12 1 0.000520421 -0.002107902 -0.002734207 13 1 -0.089660409 0.066363817 0.177102321 14 1 0.002112758 0.000044642 0.000853084 15 8 -0.005567625 0.017203977 -0.094642154 16 6 -0.033970136 0.036134485 0.000003715 17 6 0.041415573 0.007381401 0.013242192 18 1 0.023939711 -0.002397456 -0.039248959 19 1 0.010404831 -0.000159518 -0.046682974 20 6 0.092645649 -0.045099152 -0.152401768 21 8 0.049356090 -0.002919987 -0.041099792 22 6 0.021242918 -0.008566493 -0.032876767 23 8 -0.000484141 0.001549262 -0.010417837 ------------------------------------------------------------------- Cartesian Forces: Max 0.177102321 RMS 0.044659667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.229758069 RMS 0.027494633 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03888 0.00471 0.01068 0.01505 0.01726 Eigenvalues --- 0.01897 0.02024 0.02209 0.02286 0.02796 Eigenvalues --- 0.02973 0.03219 0.03417 0.03588 0.03867 Eigenvalues --- 0.04494 0.04698 0.05162 0.05732 0.06658 Eigenvalues --- 0.06699 0.07416 0.07722 0.08085 0.08846 Eigenvalues --- 0.09726 0.10382 0.10604 0.11840 0.13149 Eigenvalues --- 0.14532 0.15067 0.15790 0.16028 0.16610 Eigenvalues --- 0.18061 0.18856 0.21169 0.23144 0.24730 Eigenvalues --- 0.25280 0.26919 0.27618 0.29461 0.30976 Eigenvalues --- 0.31285 0.31337 0.31420 0.31465 0.32684 Eigenvalues --- 0.32686 0.33036 0.33056 0.34077 0.34078 Eigenvalues --- 0.35478 0.37675 0.39470 0.42120 0.42927 Eigenvalues --- 0.58937 0.96263 0.977121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D95 D78 D8 D89 D7 1 0.33722 0.18784 0.18556 0.17847 0.17740 D9 D87 D2 D74 D92 1 0.16222 -0.15637 -0.15235 -0.14849 0.14594 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08471 -0.02276 0.00251 -0.03888 2 R2 0.02648 0.00777 -0.00153 0.00471 3 R3 0.00575 -0.00101 -0.00209 0.01068 4 R4 0.06690 0.13155 -0.01285 0.01505 5 R5 -0.05347 0.02739 0.01163 0.01726 6 R6 -0.00150 0.00110 -0.01133 0.01897 7 R7 0.06940 -0.02574 -0.00623 0.02024 8 R8 -0.00116 0.00262 -0.00762 0.02209 9 R9 0.01982 -0.00238 -0.00535 0.02286 10 R10 0.00552 -0.00127 -0.00914 0.02796 11 R11 0.08671 0.12056 -0.01135 0.02973 12 R12 -0.00928 -0.00629 -0.00381 0.03219 13 R13 -0.00041 -0.00005 0.04162 0.03417 14 R14 -0.00167 0.00285 -0.00377 0.03588 15 R15 -0.00255 -0.00110 -0.00387 0.03867 16 R16 0.04062 0.08271 0.00618 0.04494 17 R17 0.60899 0.10554 -0.03938 0.04698 18 R18 0.02426 0.08556 -0.01771 0.05162 19 R19 -0.00037 0.00223 0.00908 0.05732 20 R20 0.06479 -0.01760 -0.00172 0.06658 21 R21 0.01134 -0.00355 -0.01378 0.06699 22 R22 0.01969 -0.01296 0.04403 0.07416 23 R23 0.01187 -0.00630 -0.00294 0.07722 24 R24 0.03320 -0.02383 -0.00341 0.08085 25 R25 0.01377 0.02654 -0.00017 0.08846 26 R26 0.00325 0.00121 -0.03161 0.09726 27 A1 -0.03373 0.05914 0.01120 0.10382 28 A2 -0.00678 -0.00870 -0.07163 0.10604 29 A3 0.08172 -0.09662 0.01651 0.11840 30 A4 -0.01186 -0.01026 0.06443 0.13149 31 A5 0.06970 0.00314 -0.01561 0.14532 32 A6 -0.04625 0.02343 0.10996 0.15067 33 A7 -0.00813 -0.00408 0.02995 0.15790 34 A8 -0.01197 0.01176 -0.06151 0.16028 35 A9 0.01910 -0.00987 -0.02187 0.16610 36 A10 -0.01510 -0.01132 0.06638 0.18061 37 A11 0.01938 -0.00666 0.03150 0.18856 38 A12 -0.00595 0.01581 0.03467 0.21169 39 A13 -0.02222 0.04083 -0.04220 0.23144 40 A14 -0.00703 0.00805 0.01085 0.24730 41 A15 0.08800 -0.10643 0.05855 0.25280 42 A16 -0.01299 -0.01778 -0.01596 0.26919 43 A17 0.05921 0.03366 -0.03396 0.27618 44 A18 -0.01626 -0.01682 -0.10314 0.29461 45 A19 -0.01575 0.00667 -0.02245 0.30976 46 A20 0.00558 0.01841 -0.05140 0.31285 47 A21 0.00921 -0.02035 -0.07188 0.31337 48 A22 -0.00755 0.01899 -0.04311 0.31420 49 A23 0.00988 -0.01569 0.06754 0.31465 50 A24 -0.00053 -0.00841 0.00238 0.32684 51 A25 0.00025 -0.02897 0.00229 0.32686 52 A26 -0.01524 0.01899 -0.00553 0.33036 53 A27 0.01054 0.07743 -0.00263 0.33056 54 A28 0.01087 0.01228 -0.00121 0.34077 55 A29 -0.01490 -0.01312 0.00088 0.34078 56 A30 0.00868 -0.06749 0.06612 0.35478 57 A31 0.02581 -0.13519 0.00560 0.37675 58 A32 0.00434 0.00345 0.02585 0.39470 59 A33 -0.01866 -0.01176 0.00414 0.42120 60 A34 0.04924 -0.10418 0.05197 0.42927 61 A35 0.12336 0.00821 0.21343 0.58937 62 A36 -0.02429 0.02878 0.00254 0.96263 63 A37 -0.00768 0.01749 0.06756 0.97712 64 A38 -0.02332 -0.00204 0.000001000.00000 65 A39 -0.03319 -0.02103 0.000001000.00000 66 A40 0.05816 -0.10884 0.000001000.00000 67 A41 0.11262 -0.03956 0.000001000.00000 68 A42 -0.02476 0.03177 0.000001000.00000 69 A43 -0.01288 0.01810 0.000001000.00000 70 A44 -0.00430 0.00542 0.000001000.00000 71 A45 0.16825 -0.00877 0.000001000.00000 72 A46 -0.17129 0.08891 0.000001000.00000 73 A47 0.06193 0.10136 0.000001000.00000 74 A48 0.00292 -0.02961 0.000001000.00000 75 A49 0.00008 0.01488 0.000001000.00000 76 A50 -0.00581 -0.00164 0.000001000.00000 77 A51 0.01167 -0.00993 0.000001000.00000 78 A52 -0.00582 0.01704 0.000001000.00000 79 A53 -0.00779 -0.00065 0.000001000.00000 80 D1 0.14346 -0.13524 0.000001000.00000 81 D2 0.13776 -0.15235 0.000001000.00000 82 D3 0.00464 -0.03463 0.000001000.00000 83 D4 -0.00106 -0.05173 0.000001000.00000 84 D5 -0.00224 -0.06699 0.000001000.00000 85 D6 -0.00794 -0.08409 0.000001000.00000 86 D7 -0.15586 0.17740 0.000001000.00000 87 D8 -0.15326 0.18556 0.000001000.00000 88 D9 -0.14440 0.16222 0.000001000.00000 89 D10 -0.02746 0.08439 0.000001000.00000 90 D11 -0.02486 0.09256 0.000001000.00000 91 D12 -0.01600 0.06921 0.000001000.00000 92 D13 -0.00513 0.05958 0.000001000.00000 93 D14 -0.00253 0.06775 0.000001000.00000 94 D15 0.00633 0.04441 0.000001000.00000 95 D16 -0.02161 0.04734 0.000001000.00000 96 D17 -0.01393 0.06949 0.000001000.00000 97 D18 0.00974 0.04832 0.000001000.00000 98 D19 0.01694 -0.01364 0.000001000.00000 99 D20 0.02461 0.00851 0.000001000.00000 100 D21 0.04829 -0.01267 0.000001000.00000 101 D22 0.00357 -0.00889 0.000001000.00000 102 D23 0.01124 0.01326 0.000001000.00000 103 D24 0.03492 -0.00791 0.000001000.00000 104 D25 0.02424 -0.01381 0.000001000.00000 105 D26 -0.00045 -0.04490 0.000001000.00000 106 D27 0.03253 0.00060 0.000001000.00000 107 D28 0.00784 -0.03049 0.000001000.00000 108 D29 -0.15855 0.11069 0.000001000.00000 109 D30 0.00040 -0.00137 0.000001000.00000 110 D31 -0.03397 0.08316 0.000001000.00000 111 D32 -0.13451 0.14344 0.000001000.00000 112 D33 0.02444 0.03138 0.000001000.00000 113 D34 -0.00993 0.11590 0.000001000.00000 114 D35 0.13253 -0.04964 0.000001000.00000 115 D36 0.11586 -0.00683 0.000001000.00000 116 D37 0.12366 -0.01870 0.000001000.00000 117 D38 -0.01357 0.05777 0.000001000.00000 118 D39 -0.03023 0.10057 0.000001000.00000 119 D40 -0.02244 0.08870 0.000001000.00000 120 D41 -0.00502 0.05058 0.000001000.00000 121 D42 -0.02168 0.09339 0.000001000.00000 122 D43 -0.01389 0.08152 0.000001000.00000 123 D44 0.00951 -0.04945 0.000001000.00000 124 D45 -0.00116 -0.06174 0.000001000.00000 125 D46 -0.02609 -0.06911 0.000001000.00000 126 D47 -0.00661 -0.02092 0.000001000.00000 127 D48 -0.01728 -0.03321 0.000001000.00000 128 D49 -0.04221 -0.04058 0.000001000.00000 129 D50 -0.00344 -0.03267 0.000001000.00000 130 D51 -0.01411 -0.04495 0.000001000.00000 131 D52 -0.03905 -0.05232 0.000001000.00000 132 D53 0.02437 -0.07635 0.000001000.00000 133 D54 0.03587 -0.08861 0.000001000.00000 134 D55 0.02827 -0.00656 0.000001000.00000 135 D56 0.03272 -0.11749 0.000001000.00000 136 D57 0.04422 -0.12975 0.000001000.00000 137 D58 0.03662 -0.04770 0.000001000.00000 138 D59 0.03256 -0.11020 0.000001000.00000 139 D60 0.04406 -0.12246 0.000001000.00000 140 D61 0.03645 -0.04041 0.000001000.00000 141 D62 0.03233 -0.10043 0.000001000.00000 142 D63 0.03419 -0.10113 0.000001000.00000 143 D64 0.02457 -0.07319 0.000001000.00000 144 D65 0.00616 0.07899 0.000001000.00000 145 D66 -0.10754 0.14356 0.000001000.00000 146 D67 -0.06564 0.05033 0.000001000.00000 147 D68 0.16953 0.02898 0.000001000.00000 148 D69 0.01683 0.13365 0.000001000.00000 149 D70 -0.02090 -0.08533 0.000001000.00000 150 D71 -0.00261 -0.09939 0.000001000.00000 151 D72 -0.01690 -0.05386 0.000001000.00000 152 D73 0.00329 0.00309 0.000001000.00000 153 D74 0.04037 -0.14849 0.000001000.00000 154 D75 -0.10776 0.04681 0.000001000.00000 155 D76 -0.03601 0.14412 0.000001000.00000 156 D77 0.00107 -0.00746 0.000001000.00000 157 D78 -0.14706 0.18784 0.000001000.00000 158 D79 0.13112 0.01503 0.000001000.00000 159 D80 0.16820 -0.13655 0.000001000.00000 160 D81 0.02007 0.05875 0.000001000.00000 161 D82 0.00899 0.01743 0.000001000.00000 162 D83 0.02582 -0.03963 0.000001000.00000 163 D84 -0.01161 0.02373 0.000001000.00000 164 D85 0.00522 -0.03332 0.000001000.00000 165 D86 0.13860 -0.09932 0.000001000.00000 166 D87 0.15543 -0.15637 0.000001000.00000 167 D88 -0.02137 -0.08267 0.000001000.00000 168 D89 0.02333 0.17847 0.000001000.00000 169 D90 0.12632 -0.11548 0.000001000.00000 170 D91 -0.02293 -0.11520 0.000001000.00000 171 D92 0.02177 0.14594 0.000001000.00000 172 D93 -0.01888 0.07580 0.000001000.00000 173 D94 -0.16813 0.07608 0.000001000.00000 174 D95 -0.12342 0.33722 0.000001000.00000 RFO step: Lambda0=1.619869063D-04 Lambda=-2.43109099D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.04016059 RMS(Int)= 0.00303512 Iteration 2 RMS(Cart)= 0.00365845 RMS(Int)= 0.00070566 Iteration 3 RMS(Cart)= 0.00000706 RMS(Int)= 0.00070561 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69570 0.04398 0.00000 0.01417 0.01399 2.70969 R2 2.86928 0.00928 0.00000 -0.00443 -0.00647 2.86281 R3 2.09146 0.00110 0.00000 -0.00196 -0.00196 2.08950 R4 3.28469 0.09198 0.00000 0.04943 0.04972 3.33441 R5 2.59987 -0.03662 0.00000 -0.02681 -0.02678 2.57309 R6 2.07589 -0.00052 0.00000 -0.00098 -0.00098 2.07492 R7 2.71400 0.03502 0.00000 0.00954 0.00977 2.72377 R8 2.07710 0.00014 0.00000 -0.00084 -0.00084 2.07626 R9 2.87133 0.01084 0.00000 -0.00534 -0.00559 2.86574 R10 2.09065 0.00062 0.00000 -0.00277 -0.00277 2.08788 R11 3.33054 0.09353 0.00000 0.04175 0.04229 3.37283 R12 2.85759 -0.00271 0.00000 -0.01006 -0.01016 2.84743 R13 2.12281 -0.00035 0.00000 -0.00014 -0.00014 2.12267 R14 2.12521 -0.00041 0.00000 -0.00155 -0.00155 2.12366 R15 2.11593 -0.00330 0.00000 -0.00415 -0.00415 2.11178 R16 2.33654 0.05236 0.00000 0.00839 0.00648 2.34302 R17 2.14490 0.22976 0.00000 0.24407 0.24483 2.38973 R18 2.76427 0.04304 0.00000 0.00512 0.00444 2.76871 R19 2.63792 -0.00638 0.00000 -0.00788 -0.00766 2.63027 R20 2.80861 0.02483 0.00000 0.00522 0.00541 2.81402 R21 2.08700 0.00295 0.00000 -0.00254 -0.00254 2.08446 R22 2.84705 0.00778 0.00000 -0.01028 -0.00946 2.83759 R23 2.08887 0.00248 0.00000 -0.00296 -0.00296 2.08591 R24 2.85497 0.01815 0.00000 0.00194 0.00365 2.85861 R25 2.34587 0.03002 0.00000 -0.00080 -0.00080 2.34508 R26 2.30883 0.00502 0.00000 0.00055 0.00055 2.30938 A1 2.18913 -0.00719 0.00000 -0.01323 -0.01383 2.17530 A2 2.06894 -0.00527 0.00000 -0.00562 -0.00564 2.06330 A3 1.52952 0.01882 0.00000 0.01531 0.01595 1.54548 A4 1.93930 0.00077 0.00000 0.00410 0.00402 1.94332 A5 1.57852 0.02430 0.00000 0.03268 0.03250 1.61102 A6 2.02098 -0.02006 0.00000 -0.01914 -0.01924 2.00173 A7 2.04494 -0.00197 0.00000 -0.00163 -0.00209 2.04285 A8 2.14713 -0.00455 0.00000 -0.01067 -0.01045 2.13669 A9 2.08048 0.00596 0.00000 0.01123 0.01144 2.09192 A10 2.07177 -0.00305 0.00000 -0.00269 -0.00272 2.06905 A11 2.08805 0.00542 0.00000 0.01075 0.01070 2.09875 A12 2.12078 -0.00286 0.00000 -0.00911 -0.00914 2.11164 A13 2.12477 -0.00436 0.00000 -0.00723 -0.00815 2.11662 A14 2.12659 -0.00774 0.00000 -0.00993 -0.01015 2.11644 A15 1.45123 0.02245 0.00000 0.01794 0.01836 1.46959 A16 1.98840 0.00091 0.00000 0.00345 0.00346 1.99185 A17 1.72173 0.02431 0.00000 0.03184 0.03195 1.75367 A18 1.82669 -0.01256 0.00000 -0.00798 -0.00832 1.81837 A19 1.98904 -0.00598 0.00000 -0.00831 -0.00900 1.98003 A20 1.93324 0.00506 0.00000 0.00285 0.00269 1.93593 A21 1.88461 0.00025 0.00000 0.00080 0.00140 1.88601 A22 1.85989 0.00036 0.00000 0.00196 0.00254 1.86243 A23 1.93401 0.00561 0.00000 0.00743 0.00727 1.94128 A24 1.85913 -0.00522 0.00000 -0.00448 -0.00461 1.85452 A25 1.95067 -0.00064 0.00000 0.00410 0.00476 1.95542 A26 1.97461 -0.00184 0.00000 -0.00006 -0.00018 1.97442 A27 1.85819 0.00422 0.00000 -0.00586 -0.00740 1.85079 A28 1.93875 0.00637 0.00000 0.01219 0.01197 1.95071 A29 1.87793 -0.00923 0.00000 -0.01487 -0.01460 1.86333 A30 1.85667 0.00054 0.00000 0.00252 0.00329 1.85996 A31 2.03789 0.01668 0.00000 0.03335 0.03258 2.07047 A32 1.91325 -0.00370 0.00000 -0.00569 -0.00659 1.90666 A33 1.89901 -0.01463 0.00000 -0.00487 -0.00526 1.89374 A34 1.50496 0.00653 0.00000 0.00801 0.00795 1.51292 A35 1.64607 0.05022 0.00000 0.04445 0.04501 1.69108 A36 2.26009 -0.00380 0.00000 -0.00764 -0.00767 2.25242 A37 1.85261 0.00030 0.00000 0.00013 -0.00004 1.85257 A38 2.10962 -0.01095 0.00000 -0.00916 -0.01011 2.09951 A39 1.96962 -0.01874 0.00000 -0.01651 -0.01629 1.95334 A40 1.49451 0.00824 0.00000 0.01364 0.01252 1.50703 A41 1.52999 0.03901 0.00000 0.04185 0.04334 1.57334 A42 2.22601 -0.00195 0.00000 -0.00504 -0.00469 2.22132 A43 1.85797 -0.00383 0.00000 -0.00581 -0.00664 1.85133 A44 2.15791 -0.00262 0.00000 -0.00071 -0.00113 2.15678 A45 1.19806 0.06208 0.00000 0.07002 0.07003 1.26809 A46 1.95176 -0.06170 0.00000 -0.08013 -0.07937 1.87239 A47 1.56012 0.03841 0.00000 0.05200 0.05257 1.61269 A48 1.87858 -0.00432 0.00000 0.00264 0.00367 1.88225 A49 2.07993 0.00937 0.00000 -0.00034 -0.00215 2.07778 A50 2.32223 -0.00742 0.00000 -0.00520 -0.00531 2.31692 A51 1.91713 0.01025 0.00000 0.00771 0.00856 1.92569 A52 2.03833 -0.00594 0.00000 -0.00385 -0.00433 2.03400 A53 2.31918 -0.00353 0.00000 -0.00178 -0.00223 2.31695 D1 0.49427 0.03214 0.00000 0.04157 0.04134 0.53561 D2 -2.80501 0.02861 0.00000 0.03483 0.03460 -2.77042 D3 -3.12045 0.00194 0.00000 0.00434 0.00437 -3.11608 D4 -0.13654 -0.00159 0.00000 -0.00240 -0.00238 -0.13892 D5 -1.05663 -0.01152 0.00000 -0.01021 -0.00995 -1.06658 D6 1.92727 -0.01505 0.00000 -0.01696 -0.01670 1.91057 D7 -0.19041 -0.03143 0.00000 -0.04720 -0.04722 -0.23763 D8 2.01366 -0.02480 0.00000 -0.02735 -0.02708 1.98658 D9 -2.23635 -0.02251 0.00000 -0.02798 -0.02779 -2.26414 D10 -2.88851 -0.00189 0.00000 -0.01044 -0.01056 -2.89907 D11 -0.68444 0.00473 0.00000 0.00941 0.00958 -0.67486 D12 1.34873 0.00703 0.00000 0.00878 0.00887 1.35760 D13 1.33522 0.00915 0.00000 -0.00483 -0.00505 1.33017 D14 -2.74389 0.01577 0.00000 0.01502 0.01509 -2.72880 D15 -0.71071 0.01807 0.00000 0.01439 0.01437 -0.69634 D16 1.07413 -0.00358 0.00000 -0.00394 -0.00392 1.07022 D17 -1.17943 -0.00079 0.00000 -0.00086 -0.00068 -1.18011 D18 2.93959 0.00735 0.00000 0.00624 0.00555 2.94514 D19 -1.11523 0.00509 0.00000 0.01109 0.01061 -1.10462 D20 2.91440 0.00788 0.00000 0.01417 0.01384 2.92824 D21 0.75022 0.01602 0.00000 0.02127 0.02007 0.77030 D22 -3.10172 -0.00425 0.00000 -0.00668 -0.00650 -3.10823 D23 0.92790 -0.00146 0.00000 -0.00360 -0.00327 0.92464 D24 -1.23627 0.00668 0.00000 0.00350 0.00297 -1.23330 D25 -0.21427 0.00606 0.00000 0.01022 0.01026 -0.20402 D26 2.85131 -0.00137 0.00000 -0.00555 -0.00572 2.84560 D27 3.07874 0.01041 0.00000 0.01871 0.01885 3.09759 D28 -0.13886 0.00297 0.00000 0.00294 0.00287 -0.13599 D29 -0.32822 -0.03801 0.00000 -0.05231 -0.05233 -0.38055 D30 -3.13844 0.00328 0.00000 -0.00214 -0.00244 -3.14088 D31 1.34652 0.00454 0.00000 -0.00349 -0.00348 1.34303 D32 2.89086 -0.03081 0.00000 -0.03714 -0.03713 2.85373 D33 0.08065 0.01048 0.00000 0.01303 0.01276 0.09340 D34 -1.71758 0.01174 0.00000 0.01168 0.01171 -1.70587 D35 0.60692 0.03506 0.00000 0.04100 0.04065 0.64756 D36 2.70384 0.03507 0.00000 0.03984 0.03964 2.74348 D37 -1.54984 0.03172 0.00000 0.03650 0.03640 -1.51344 D38 -2.84185 -0.00466 0.00000 -0.00770 -0.00816 -2.85000 D39 -0.74492 -0.00464 0.00000 -0.00886 -0.00917 -0.75409 D40 1.28458 -0.00800 0.00000 -0.01220 -0.01241 1.27217 D41 -0.91607 -0.00583 0.00000 0.00118 0.00072 -0.91535 D42 1.18085 -0.00581 0.00000 0.00003 -0.00029 1.18056 D43 -3.07283 -0.00916 0.00000 -0.00332 -0.00353 -3.07636 D44 -1.06527 0.00229 0.00000 0.00030 0.00001 -1.06525 D45 1.21425 -0.00224 0.00000 -0.00579 -0.00621 1.20804 D46 -2.96210 -0.01451 0.00000 -0.01601 -0.01640 -2.97850 D47 1.04966 -0.00094 0.00000 -0.00669 -0.00678 1.04289 D48 -2.95400 -0.00548 0.00000 -0.01277 -0.01300 -2.96701 D49 -0.84717 -0.01775 0.00000 -0.02299 -0.02319 -0.87036 D50 3.10277 0.00528 0.00000 0.00652 0.00641 3.10918 D51 -0.90090 0.00075 0.00000 0.00043 0.00019 -0.90071 D52 1.20593 -0.01152 0.00000 -0.00978 -0.01000 1.19593 D53 -0.32550 0.00184 0.00000 0.00794 0.00812 -0.31738 D54 -2.54902 -0.00028 0.00000 -0.00493 -0.00520 -2.55422 D55 1.70851 0.00101 0.00000 -0.00587 -0.00698 1.70153 D56 -2.46317 -0.00102 0.00000 0.00821 0.00862 -2.45455 D57 1.59649 -0.00314 0.00000 -0.00467 -0.00470 1.59180 D58 -0.42916 -0.00185 0.00000 -0.00560 -0.00648 -0.43564 D59 1.80427 0.00210 0.00000 0.00863 0.00892 1.81318 D60 -0.41925 -0.00002 0.00000 -0.00425 -0.00440 -0.42366 D61 -2.44491 0.00127 0.00000 -0.00519 -0.00618 -2.45109 D62 0.32047 0.00088 0.00000 0.00286 0.00335 0.32382 D63 -1.77322 0.00420 0.00000 0.00899 0.00917 -1.76405 D64 2.43104 0.00121 0.00000 0.00106 0.00100 2.43203 D65 2.12717 0.01219 0.00000 0.01933 0.01513 2.14230 D66 0.36135 -0.02322 0.00000 -0.03241 -0.03125 0.33010 D67 -2.02949 -0.01126 0.00000 -0.02320 -0.02158 -2.05107 D68 -1.87987 0.06177 0.00000 0.07971 0.07717 -1.80270 D69 -0.01002 0.00875 0.00000 0.00604 0.00648 -0.00355 D70 3.06604 -0.02316 0.00000 -0.03289 -0.03276 3.03327 D71 0.06724 0.00104 0.00000 0.00145 0.00085 0.06808 D72 3.08683 0.00635 0.00000 0.01608 0.01591 3.10274 D73 -0.01607 -0.00003 0.00000 0.00248 0.00285 -0.01322 D74 1.77605 -0.00622 0.00000 0.00393 0.00322 1.77928 D75 -1.66525 -0.03638 0.00000 -0.03696 -0.03783 -1.70308 D76 -1.77864 0.00606 0.00000 -0.00038 0.00042 -1.77822 D77 0.01349 -0.00013 0.00000 0.00108 0.00079 0.01428 D78 2.85537 -0.03030 0.00000 -0.03981 -0.04026 2.81511 D79 1.73702 0.05086 0.00000 0.05036 0.05119 1.78822 D80 -2.75403 0.04467 0.00000 0.05181 0.05156 -2.70247 D81 0.08785 0.01451 0.00000 0.01093 0.01051 0.09836 D82 1.83936 -0.00891 0.00000 0.00156 0.00224 1.84160 D83 -1.15343 -0.01545 0.00000 -0.01628 -0.01616 -1.16959 D84 -0.09796 -0.01050 0.00000 -0.00838 -0.00785 -0.10582 D85 -3.09075 -0.01704 0.00000 -0.02622 -0.02626 -3.11700 D86 -2.90481 0.02801 0.00000 0.03686 0.03715 -2.86766 D87 0.38559 0.02147 0.00000 0.01902 0.01875 0.40434 D88 -2.02575 -0.00630 0.00000 -0.00546 -0.00616 -2.03191 D89 1.19417 0.03091 0.00000 0.04074 0.04034 1.23451 D90 1.23166 0.03927 0.00000 0.05020 0.04793 1.27959 D91 -0.05085 -0.01436 0.00000 -0.01050 -0.01051 -0.06136 D92 -3.11411 0.02284 0.00000 0.03570 0.03599 -3.07812 D93 -2.19497 0.01074 0.00000 0.01043 0.00808 -2.18689 D94 2.80571 -0.04289 0.00000 -0.05026 -0.05036 2.75534 D95 -0.25755 -0.00569 0.00000 -0.00406 -0.00387 -0.26142 Item Value Threshold Converged? Maximum Force 0.229758 0.000450 NO RMS Force 0.027495 0.000300 NO Maximum Displacement 0.219169 0.001800 NO RMS Displacement 0.043205 0.001200 NO Predicted change in Energy=-1.101069D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591897 -4.560294 3.081293 2 6 0 -1.278747 -5.818974 3.088297 3 6 0 -2.506125 -5.857819 2.500042 4 6 0 -3.140069 -4.612676 2.146141 5 6 0 -2.747738 -3.310785 2.817619 6 6 0 -1.273170 -3.207492 3.109871 7 1 0 0.416696 -4.512563 3.531920 8 1 0 -0.794332 -6.752224 3.404506 9 1 0 -2.957579 -6.820829 2.224430 10 1 0 -4.135714 -4.591851 1.667631 11 1 0 -3.011283 -2.430761 2.171217 12 1 0 -1.076035 -2.636567 4.050086 13 1 0 -0.770622 -2.551188 2.185755 14 1 0 -3.356899 -3.205422 3.756095 15 8 0 -1.223023 -2.386753 0.633514 16 6 0 -1.996507 -4.628646 0.775883 17 6 0 -0.609537 -4.611373 1.317625 18 1 0 -2.578651 -5.479248 0.383072 19 1 0 0.084367 -5.465265 1.405787 20 6 0 -0.158256 -3.168414 1.267479 21 8 0 0.917280 -2.612256 1.539321 22 6 0 -2.273763 -3.233921 0.293555 23 8 0 -3.256703 -2.710105 -0.209343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433906 0.000000 3 C 2.384468 1.361620 0.000000 4 C 2.714854 2.409841 1.441357 0.000000 5 C 2.505682 2.919283 2.578102 1.516485 0.000000 6 C 1.514933 2.611578 2.986018 2.527574 1.506795 7 H 1.105714 2.185872 3.378959 3.818505 3.459499 8 H 2.224860 1.097998 2.132662 3.415205 4.000466 9 H 3.382408 2.137395 1.098709 2.217063 3.565994 10 H 3.815504 3.418536 2.225117 1.104859 2.211352 11 H 3.349116 3.914423 3.479660 2.185856 1.123269 12 H 2.207640 3.330742 3.850227 3.433693 2.183606 13 H 2.206907 3.428002 3.747606 3.140952 2.210255 14 H 3.152185 3.405191 3.055600 2.149262 1.123795 15 O 3.333800 4.220096 4.144704 3.304216 2.819381 16 C 2.700466 2.698022 2.177912 1.784824 2.543578 17 C 1.764496 2.245311 2.559059 2.662712 2.917775 18 H 3.474488 3.020498 2.151776 2.043172 3.264635 19 H 2.020799 2.194090 2.839391 3.416434 3.828299 20 C 2.327080 3.405342 3.776851 3.427704 3.021361 21 O 2.906914 4.183886 4.814184 4.564208 3.943900 22 C 3.515597 3.934862 3.436192 2.466481 2.569331 23 O 4.620896 4.944878 4.220455 3.030130 3.127677 6 7 8 9 10 6 C 0.000000 7 H 2.176461 0.000000 8 H 3.589042 2.549295 0.000000 9 H 4.083803 4.292244 2.465142 0.000000 10 H 3.491513 4.919989 4.341518 2.581931 0.000000 11 H 2.122597 4.235144 5.011079 4.390718 2.487620 12 H 1.117506 2.452774 4.175495 4.937739 4.342909 13 H 1.239871 2.658735 4.374313 4.797302 3.969458 14 H 2.181636 3.999861 4.389779 3.946722 2.624960 15 O 2.609305 3.950760 5.188401 5.020032 3.796791 16 C 2.826729 3.665073 3.586707 2.797787 2.317924 17 C 2.371378 2.442543 2.995407 3.349223 3.543559 18 H 3.781612 4.452171 3.732737 2.309550 2.204997 19 H 3.137571 2.353407 2.534414 3.429456 4.317465 20 C 2.153827 2.695366 4.220802 4.700224 4.243403 21 O 2.760255 2.798607 4.852614 5.761596 5.428444 22 C 2.988900 4.400057 4.923940 4.130592 2.683080 23 O 3.898587 5.544345 5.954990 4.786520 2.799403 11 12 13 14 15 11 H 0.000000 12 H 2.705122 0.000000 13 H 2.243942 1.891110 0.000000 14 H 1.797606 2.369043 3.095612 0.000000 15 O 2.358886 3.428845 1.625164 3.869646 0.000000 16 C 2.794177 3.941579 2.793986 3.571819 2.375843 17 C 3.354411 3.403501 2.241418 3.933297 2.406929 18 H 3.560605 4.877056 3.884864 4.141646 3.385849 19 H 4.401948 4.042324 3.135474 4.740585 3.432624 20 C 3.082310 2.977932 1.264591 4.052888 1.465139 21 O 3.983195 3.205907 1.808486 4.851241 2.335002 22 C 2.171317 3.987845 2.511170 3.628110 1.391877 23 O 2.409426 4.785756 3.455770 3.997509 2.225044 16 17 18 19 20 16 C 0.000000 17 C 1.489117 0.000000 18 H 1.103049 2.346063 0.000000 19 H 2.329538 1.103815 2.852685 0.000000 20 C 2.398564 1.512713 3.461278 2.313768 0.000000 21 O 3.624751 2.525230 4.666700 2.975103 1.240962 22 C 1.501588 2.390762 2.267700 3.431724 2.329847 23 O 2.497912 3.599159 2.911849 4.621937 3.462864 21 22 23 21 O 0.000000 22 C 3.481545 0.000000 23 O 4.526537 1.222073 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273914 -1.243618 0.216079 2 6 0 -2.319442 -0.440914 -0.348391 3 6 0 -2.110784 0.903801 -0.395420 4 6 0 -0.999586 1.454540 0.339044 5 6 0 -0.380917 0.709918 1.506311 6 6 0 -0.326524 -0.782311 1.304505 7 1 0 -1.412552 -2.340313 0.241418 8 1 0 -3.183454 -0.878454 -0.865732 9 1 0 -2.725380 1.536713 -1.050291 10 1 0 -0.789290 2.539183 0.332813 11 1 0 0.674489 1.050307 1.685163 12 1 0 -0.460039 -1.335691 2.266153 13 1 0 0.815166 -1.047012 0.899839 14 1 0 -0.958151 0.974336 2.433565 15 8 0 1.872167 -0.153606 0.047940 16 6 0 -0.023385 0.811999 -1.009944 17 6 0 -0.201996 -0.665495 -1.060718 18 1 0 -0.491809 1.590568 -1.635344 19 1 0 -0.838472 -1.238350 -1.757241 20 6 0 0.986828 -1.256247 -0.335452 21 8 0 1.358794 -2.423773 -0.139208 22 6 0 1.322341 1.048734 -0.387251 23 8 0 1.935759 2.065664 -0.099096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2432867 1.1005095 0.7703081 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 487.9978545654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999371 0.002982 0.021782 -0.027813 Ang= 4.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113426208473 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009224481 0.015131455 -0.028293050 2 6 -0.037831620 -0.030401718 0.036233831 3 6 -0.014668722 -0.036767526 0.068915289 4 6 0.044245114 0.023443390 -0.041203799 5 6 -0.016825076 -0.008990126 0.022389165 6 6 -0.026181094 -0.003507146 0.060216649 7 1 0.003135376 -0.003045941 -0.003714576 8 1 0.004892545 0.002850755 0.001430615 9 1 -0.006108728 0.001035213 0.003574291 10 1 -0.005031318 -0.003305527 0.007604354 11 1 -0.008692417 0.001535998 0.003376613 12 1 -0.000014901 -0.001784371 -0.001603053 13 1 -0.060374462 0.029028556 0.139796019 14 1 0.001902566 -0.000219612 0.001430141 15 8 0.011699842 0.004622517 -0.056749660 16 6 -0.032085807 0.032122959 0.009508894 17 6 0.030398655 0.013674930 0.027191177 18 1 0.022530679 -0.002987041 -0.035122934 19 1 0.008753019 0.000487218 -0.042307168 20 6 0.065978743 -0.017782265 -0.117206268 21 8 0.010511592 -0.007952480 -0.031738638 22 6 0.013432784 -0.008269863 -0.017528309 23 8 -0.000442289 0.001080625 -0.006199584 ------------------------------------------------------------------- Cartesian Forces: Max 0.139796019 RMS 0.033192134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153800031 RMS 0.018652894 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 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06395 0.00619 0.01047 0.01528 0.01753 Eigenvalues --- 0.01893 0.02019 0.02238 0.02286 0.02844 Eigenvalues --- 0.03084 0.03258 0.03494 0.03619 0.03859 Eigenvalues --- 0.04498 0.04657 0.05217 0.05745 0.06710 Eigenvalues --- 0.06737 0.07558 0.07707 0.08397 0.08779 Eigenvalues --- 0.09913 0.10037 0.11098 0.11802 0.13155 Eigenvalues --- 0.14422 0.15616 0.15821 0.16486 0.17733 Eigenvalues --- 0.17936 0.20214 0.21109 0.22613 0.24767 Eigenvalues --- 0.24879 0.26807 0.27519 0.29812 0.30987 Eigenvalues --- 0.31301 0.31391 0.31438 0.32468 0.32686 Eigenvalues --- 0.32753 0.33056 0.33174 0.34078 0.34084 Eigenvalues --- 0.36790 0.37614 0.40931 0.42158 0.43935 Eigenvalues --- 0.56774 0.96264 0.991451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D95 D7 D78 A31 D8 1 0.29487 0.21121 0.20777 -0.18395 0.17530 D9 D29 D2 D32 D1 1 0.16596 0.16000 -0.15684 0.15670 -0.15413 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07521 -0.03065 -0.07200 -0.06395 2 R2 0.01533 0.02289 0.01867 0.00619 3 R3 0.00489 0.00063 0.00317 0.01047 4 R4 0.05376 0.07746 -0.00867 0.01528 5 R5 -0.05081 0.03262 -0.00473 0.01753 6 R6 -0.00170 0.00071 -0.01073 0.01893 7 R7 0.06264 -0.03068 0.00826 0.02019 8 R8 -0.00143 0.00185 0.01224 0.02238 9 R9 0.01480 0.00844 0.00079 0.02286 10 R10 0.00455 0.00052 0.00217 0.02844 11 R11 0.06978 0.08650 -0.00148 0.03084 12 R12 -0.01001 -0.00428 0.01375 0.03258 13 R13 -0.00051 -0.00281 0.02159 0.03494 14 R14 -0.00196 0.00290 -0.00558 0.03619 15 R15 -0.00295 0.00236 -0.00194 0.03859 16 R16 0.02246 0.11303 -0.00138 0.04498 17 R17 0.62252 0.00264 -0.02782 0.04657 18 R18 0.01607 0.10170 -0.00807 0.05217 19 R19 0.00022 0.00813 0.00516 0.05745 20 R20 0.05768 -0.01338 0.00006 0.06710 21 R21 0.00959 -0.00151 -0.00774 0.06737 22 R22 0.01675 -0.00067 -0.00095 0.07558 23 R23 0.00988 -0.00220 0.00804 0.07707 24 R24 0.03265 -0.01401 0.01593 0.08397 25 R25 0.00992 0.04055 0.01767 0.08779 26 R26 0.00266 0.00105 -0.00438 0.09913 27 A1 -0.03931 0.07097 -0.02121 0.10037 28 A2 -0.00889 0.00368 -0.01645 0.11098 29 A3 0.08014 -0.12305 0.01590 0.11802 30 A4 -0.00855 -0.02073 0.02268 0.13155 31 A5 0.07089 -0.00717 -0.01134 0.14422 32 A6 -0.04430 0.03952 0.00629 0.15616 33 A7 -0.00912 -0.00263 -0.00153 0.15821 34 A8 -0.01295 0.02268 -0.00349 0.16486 35 A9 0.02156 -0.02015 0.03602 0.17733 36 A10 -0.01432 -0.00529 -0.05696 0.17936 37 A11 0.02063 -0.01751 0.07436 0.20214 38 A12 -0.00804 0.02314 0.04507 0.21109 39 A13 -0.02805 0.05265 0.04613 0.22613 40 A14 -0.01121 0.02480 0.02326 0.24767 41 A15 0.08714 -0.13945 0.03188 0.24879 42 A16 -0.01049 -0.02724 -0.02655 0.26807 43 A17 0.05924 0.02325 0.02157 0.27519 44 A18 -0.01270 -0.01090 -0.03741 0.29812 45 A19 -0.01833 0.00989 -0.00445 0.30987 46 A20 0.00375 0.01930 0.00195 0.31301 47 A21 0.00999 -0.01206 0.00320 0.31391 48 A22 -0.00261 0.01008 -0.00123 0.31438 49 A23 0.00929 -0.02148 -0.05690 0.32468 50 A24 -0.00114 -0.00631 0.00052 0.32686 51 A25 0.00398 -0.02967 -0.02548 0.32753 52 A26 -0.01542 0.00775 -0.00095 0.33056 53 A27 0.00442 0.08731 -0.02821 0.33174 54 A28 0.01074 -0.01256 -0.00053 0.34078 55 A29 -0.01525 0.00750 -0.00250 0.34084 56 A30 0.01143 -0.05583 -0.05551 0.36790 57 A31 0.01497 -0.18395 -0.00434 0.37614 58 A32 -0.00005 0.01677 -0.03063 0.40931 59 A33 -0.01689 -0.01084 0.00539 0.42158 60 A34 0.05170 -0.11258 0.05285 0.43935 61 A35 0.12066 -0.00173 0.13834 0.56774 62 A36 -0.02866 0.03735 0.00348 0.96264 63 A37 -0.00793 0.01579 0.03904 0.99145 64 A38 -0.02679 0.00414 0.000001000.00000 65 A39 -0.03016 -0.00511 0.000001000.00000 66 A40 0.05620 -0.11544 0.000001000.00000 67 A41 0.11658 -0.06738 0.000001000.00000 68 A42 -0.02563 0.03148 0.000001000.00000 69 A43 -0.01425 0.02958 0.000001000.00000 70 A44 -0.00943 0.00760 0.000001000.00000 71 A45 0.16271 -0.04156 0.000001000.00000 72 A46 -0.16611 0.14129 0.000001000.00000 73 A47 0.06433 0.04516 0.000001000.00000 74 A48 0.00690 -0.04676 0.000001000.00000 75 A49 -0.00614 0.02787 0.000001000.00000 76 A50 -0.00532 -0.00163 0.000001000.00000 77 A51 0.01406 -0.01736 0.000001000.00000 78 A52 -0.00699 0.01900 0.000001000.00000 79 A53 -0.00740 -0.00193 0.000001000.00000 80 D1 0.13967 -0.15413 0.000001000.00000 81 D2 0.13821 -0.15684 0.000001000.00000 82 D3 0.00434 -0.03429 0.000001000.00000 83 D4 0.00289 -0.03700 0.000001000.00000 84 D5 -0.00196 -0.06022 0.000001000.00000 85 D6 -0.00341 -0.06293 0.000001000.00000 86 D7 -0.15863 0.21121 0.000001000.00000 87 D8 -0.15342 0.17530 0.000001000.00000 88 D9 -0.14506 0.16596 0.000001000.00000 89 D10 -0.03192 0.09441 0.000001000.00000 90 D11 -0.02671 0.05851 0.000001000.00000 91 D12 -0.01835 0.04916 0.000001000.00000 92 D13 -0.01372 0.05934 0.000001000.00000 93 D14 -0.00851 0.02343 0.000001000.00000 94 D15 -0.00015 0.01409 0.000001000.00000 95 D16 -0.02025 0.05665 0.000001000.00000 96 D17 -0.01077 0.07686 0.000001000.00000 97 D18 0.00965 0.05964 0.000001000.00000 98 D19 0.01678 -0.01054 0.000001000.00000 99 D20 0.02626 0.00968 0.000001000.00000 100 D21 0.04668 -0.00755 0.000001000.00000 101 D22 0.00060 0.00650 0.000001000.00000 102 D23 0.01008 0.02672 0.000001000.00000 103 D24 0.03050 0.00949 0.000001000.00000 104 D25 0.02786 -0.03623 0.000001000.00000 105 D26 0.00622 -0.03073 0.000001000.00000 106 D27 0.03261 -0.03778 0.000001000.00000 107 D28 0.01096 -0.03229 0.000001000.00000 108 D29 -0.15920 0.16000 0.000001000.00000 109 D30 -0.00046 0.00773 0.000001000.00000 110 D31 -0.03744 0.10320 0.000001000.00000 111 D32 -0.13895 0.15670 0.000001000.00000 112 D33 0.01979 0.00443 0.000001000.00000 113 D34 -0.01719 0.09990 0.000001000.00000 114 D35 0.12579 -0.08144 0.000001000.00000 115 D36 0.11242 -0.04761 0.000001000.00000 116 D37 0.11896 -0.05164 0.000001000.00000 117 D38 -0.02223 0.06993 0.000001000.00000 118 D39 -0.03559 0.10376 0.000001000.00000 119 D40 -0.02906 0.09973 0.000001000.00000 120 D41 -0.00821 0.06007 0.000001000.00000 121 D42 -0.02158 0.09390 0.000001000.00000 122 D43 -0.01504 0.08987 0.000001000.00000 123 D44 0.00859 -0.04923 0.000001000.00000 124 D45 -0.00559 -0.05518 0.000001000.00000 125 D46 -0.02671 -0.06297 0.000001000.00000 126 D47 -0.00693 -0.01746 0.000001000.00000 127 D48 -0.02110 -0.02341 0.000001000.00000 128 D49 -0.04222 -0.03119 0.000001000.00000 129 D50 0.00020 -0.04187 0.000001000.00000 130 D51 -0.01398 -0.04782 0.000001000.00000 131 D52 -0.03510 -0.05561 0.000001000.00000 132 D53 0.03092 -0.08453 0.000001000.00000 133 D54 0.03968 -0.06014 0.000001000.00000 134 D55 0.02928 0.00913 0.000001000.00000 135 D56 0.03962 -0.12220 0.000001000.00000 136 D57 0.04838 -0.09781 0.000001000.00000 137 D58 0.03797 -0.02854 0.000001000.00000 138 D59 0.03766 -0.10935 0.000001000.00000 139 D60 0.04642 -0.08496 0.000001000.00000 140 D61 0.03602 -0.01568 0.000001000.00000 141 D62 0.03776 -0.09359 0.000001000.00000 142 D63 0.03854 -0.10749 0.000001000.00000 143 D64 0.02797 -0.06796 0.000001000.00000 144 D65 -0.01505 0.05397 0.000001000.00000 145 D66 -0.10280 0.14900 0.000001000.00000 146 D67 -0.06431 0.07365 0.000001000.00000 147 D68 0.15645 -0.02271 0.000001000.00000 148 D69 0.01751 0.13050 0.000001000.00000 149 D70 -0.02090 -0.04163 0.000001000.00000 150 D71 -0.00641 -0.09515 0.000001000.00000 151 D72 -0.00963 -0.09778 0.000001000.00000 152 D73 0.00458 -0.00360 0.000001000.00000 153 D74 0.04123 -0.14963 0.000001000.00000 154 D75 -0.11065 0.06124 0.000001000.00000 155 D76 -0.03742 0.14293 0.000001000.00000 156 D77 -0.00078 -0.00310 0.000001000.00000 157 D78 -0.15266 0.20777 0.000001000.00000 158 D79 0.13005 -0.00311 0.000001000.00000 159 D80 0.16670 -0.14914 0.000001000.00000 160 D81 0.01482 0.06173 0.000001000.00000 161 D82 0.01713 0.01201 0.000001000.00000 162 D83 0.02063 0.01374 0.000001000.00000 163 D84 -0.00620 0.02036 0.000001000.00000 164 D85 -0.00270 0.02210 0.000001000.00000 165 D86 0.14459 -0.11961 0.000001000.00000 166 D87 0.14809 -0.11788 0.000001000.00000 167 D88 -0.02321 -0.09225 0.000001000.00000 168 D89 0.02243 0.11101 0.000001000.00000 169 D90 0.11434 -0.13488 0.000001000.00000 170 D91 -0.02001 -0.11507 0.000001000.00000 171 D92 0.02563 0.08819 0.000001000.00000 172 D93 -0.03439 0.07180 0.000001000.00000 173 D94 -0.16874 0.09161 0.000001000.00000 174 D95 -0.12310 0.29487 0.000001000.00000 RFO step: Lambda0=4.680907708D-02 Lambda=-1.30267534D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.04222945 RMS(Int)= 0.00149486 Iteration 2 RMS(Cart)= 0.00135307 RMS(Int)= 0.00058314 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00058313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70969 0.03508 0.00000 0.01709 0.01709 2.72678 R2 2.86281 0.00260 0.00000 0.00349 0.00323 2.86604 R3 2.08950 0.00121 0.00000 0.00073 0.00073 2.09023 R4 3.33441 0.06363 0.00000 0.10209 0.10127 3.43568 R5 2.57309 -0.01827 0.00000 0.00799 0.00835 2.58144 R6 2.07492 0.00015 0.00000 0.00106 0.00106 2.07598 R7 2.72377 0.02866 0.00000 0.00967 0.00996 2.73373 R8 2.07626 0.00071 0.00000 0.00223 0.00223 2.07848 R9 2.86574 0.00343 0.00000 -0.00742 -0.00768 2.85807 R10 2.08788 0.00118 0.00000 0.00098 0.00098 2.08887 R11 3.37283 0.06062 0.00000 0.08817 0.08862 3.46145 R12 2.84743 -0.00123 0.00000 -0.00765 -0.00852 2.83891 R13 2.12267 0.00130 0.00000 0.00298 0.00298 2.12565 R14 2.12366 0.00014 0.00000 0.00174 0.00174 2.12541 R15 2.11178 -0.00226 0.00000 -0.00235 -0.00235 2.10943 R16 2.34302 0.01271 0.00000 0.00443 0.00489 2.34791 R17 2.38973 0.15380 0.00000 0.21069 0.21101 2.60074 R18 2.76871 0.01361 0.00000 0.02475 0.02521 2.79392 R19 2.63027 -0.00250 0.00000 0.00163 0.00201 2.63228 R20 2.81402 0.01651 0.00000 0.00038 0.00038 2.81440 R21 2.08446 0.00292 0.00000 0.00106 0.00106 2.08552 R22 2.83759 0.00294 0.00000 -0.01144 -0.01164 2.82595 R23 2.08591 0.00175 0.00000 -0.00232 -0.00232 2.08358 R24 2.85861 0.00780 0.00000 -0.01728 -0.01733 2.84128 R25 2.34508 -0.00141 0.00000 -0.00567 -0.00567 2.33941 R26 2.30938 0.00337 0.00000 0.00150 0.00150 2.31088 A1 2.17530 -0.00657 0.00000 0.02264 0.02249 2.19779 A2 2.06330 -0.00478 0.00000 -0.00701 -0.00690 2.05640 A3 1.54548 0.02068 0.00000 -0.01565 -0.01556 1.52992 A4 1.94332 0.00100 0.00000 -0.00915 -0.00909 1.93423 A5 1.61102 0.01233 0.00000 0.00754 0.00723 1.61824 A6 2.00173 -0.01399 0.00000 0.00055 0.00050 2.00223 A7 2.04285 -0.00268 0.00000 -0.00434 -0.00492 2.03793 A8 2.13669 -0.00374 0.00000 -0.00091 -0.00070 2.13599 A9 2.09192 0.00584 0.00000 0.00329 0.00351 2.09543 A10 2.06905 -0.00417 0.00000 -0.01469 -0.01495 2.05411 A11 2.09875 0.00550 0.00000 0.00606 0.00589 2.10463 A12 2.11164 -0.00202 0.00000 0.00592 0.00582 2.11746 A13 2.11662 -0.00524 0.00000 0.01563 0.01586 2.13248 A14 2.11644 -0.00613 0.00000 0.00622 0.00618 2.12263 A15 1.46959 0.02385 0.00000 -0.01789 -0.01802 1.45157 A16 1.99185 0.00091 0.00000 -0.01658 -0.01691 1.97494 A17 1.75367 0.01160 0.00000 0.02078 0.02053 1.77421 A18 1.81837 -0.00792 0.00000 -0.01371 -0.01316 1.80521 A19 1.98003 -0.00234 0.00000 0.00323 0.00273 1.98276 A20 1.93593 0.00148 0.00000 0.00691 0.00698 1.94292 A21 1.88601 -0.00069 0.00000 -0.01173 -0.01167 1.87435 A22 1.86243 0.00056 0.00000 0.01111 0.01091 1.87334 A23 1.94128 0.00320 0.00000 -0.00906 -0.00869 1.93259 A24 1.85452 -0.00215 0.00000 -0.00033 -0.00033 1.85420 A25 1.95542 0.00004 0.00000 -0.01553 -0.01566 1.93976 A26 1.97442 -0.00156 0.00000 0.00391 0.00413 1.97856 A27 1.85079 0.00264 0.00000 0.05685 0.05755 1.90834 A28 1.95071 0.00606 0.00000 0.01070 0.01073 1.96144 A29 1.86333 -0.00719 0.00000 -0.01328 -0.01441 1.84892 A30 1.85996 -0.00068 0.00000 -0.04278 -0.04251 1.81745 A31 2.07047 0.01710 0.00000 -0.05941 -0.05952 2.01095 A32 1.90666 -0.00278 0.00000 0.00353 0.00323 1.90989 A33 1.89374 -0.00778 0.00000 -0.00366 -0.00375 1.88999 A34 1.51292 0.00694 0.00000 -0.04353 -0.04345 1.46947 A35 1.69108 0.03187 0.00000 0.02794 0.02811 1.71919 A36 2.25242 -0.00411 0.00000 0.00614 0.00547 2.25789 A37 1.85257 -0.00133 0.00000 0.00427 0.00383 1.85640 A38 2.09951 -0.00679 0.00000 0.00079 0.00141 2.10092 A39 1.95334 -0.01303 0.00000 -0.02565 -0.02514 1.92820 A40 1.50703 0.00837 0.00000 -0.03849 -0.03832 1.46871 A41 1.57334 0.02829 0.00000 0.00562 0.00467 1.57800 A42 2.22132 -0.00224 0.00000 0.00921 0.00738 2.22870 A43 1.85133 -0.00447 0.00000 0.00647 0.00672 1.85804 A44 2.15678 -0.00122 0.00000 0.00678 0.00607 2.16285 A45 1.26809 0.04093 0.00000 0.03403 0.03439 1.30248 A46 1.87239 -0.04413 0.00000 0.00132 0.00049 1.87288 A47 1.61269 0.02607 0.00000 0.07238 0.07300 1.68569 A48 1.88225 0.00174 0.00000 -0.01090 -0.01303 1.86923 A49 2.07778 -0.00096 0.00000 -0.00655 -0.00974 2.06804 A50 2.31692 -0.00301 0.00000 0.00272 -0.00064 2.31628 A51 1.92569 0.00606 0.00000 -0.00413 -0.00501 1.92069 A52 2.03400 -0.00350 0.00000 0.00788 0.00825 2.04225 A53 2.31695 -0.00191 0.00000 -0.00161 -0.00128 2.31567 D1 0.53561 0.02549 0.00000 -0.03258 -0.03260 0.50302 D2 -2.77042 0.02200 0.00000 -0.04593 -0.04630 -2.81672 D3 -3.11608 0.00145 0.00000 -0.02048 -0.02010 -3.13617 D4 -0.13892 -0.00205 0.00000 -0.03383 -0.03380 -0.17272 D5 -1.06658 -0.00378 0.00000 -0.03086 -0.03019 -1.09677 D6 1.91057 -0.00728 0.00000 -0.04420 -0.04389 1.86668 D7 -0.23763 -0.02776 0.00000 0.05025 0.05037 -0.18726 D8 1.98658 -0.02072 0.00000 0.05504 0.05523 2.04181 D9 -2.26414 -0.02073 0.00000 0.04056 0.04193 -2.22222 D10 -2.89907 -0.00383 0.00000 0.03908 0.03881 -2.86025 D11 -0.67486 0.00321 0.00000 0.04387 0.04367 -0.63119 D12 1.35760 0.00319 0.00000 0.02939 0.03037 1.38797 D13 1.33017 0.00565 0.00000 0.03728 0.03724 1.36742 D14 -2.72880 0.01268 0.00000 0.04207 0.04210 -2.68670 D15 -0.69634 0.01267 0.00000 0.02759 0.02880 -0.66755 D16 1.07022 -0.00442 0.00000 0.01464 0.01463 1.08484 D17 -1.18011 -0.00267 0.00000 0.02862 0.02813 -1.15198 D18 2.94514 0.00100 0.00000 0.02073 0.02057 2.96571 D19 -1.10462 0.00155 0.00000 -0.00750 -0.00735 -1.11197 D20 2.92824 0.00330 0.00000 0.00648 0.00615 2.93439 D21 0.77030 0.00697 0.00000 -0.00141 -0.00141 0.76889 D22 -3.10823 -0.00246 0.00000 -0.00126 -0.00100 -3.10923 D23 0.92464 -0.00071 0.00000 0.01272 0.01250 0.93714 D24 -1.23330 0.00296 0.00000 0.00483 0.00494 -1.22836 D25 -0.20402 0.00657 0.00000 0.00317 0.00285 -0.20116 D26 2.84560 -0.00186 0.00000 -0.02979 -0.03021 2.81538 D27 3.09759 0.01090 0.00000 0.01655 0.01661 3.11420 D28 -0.13599 0.00247 0.00000 -0.01641 -0.01646 -0.15244 D29 -0.38055 -0.03159 0.00000 0.00922 0.00914 -0.37141 D30 -3.14088 0.00113 0.00000 -0.00386 -0.00403 3.13828 D31 1.34303 -0.00368 0.00000 0.02268 0.02212 1.36515 D32 2.85373 -0.02351 0.00000 0.04244 0.04247 2.89620 D33 0.09340 0.00921 0.00000 0.02936 0.02930 0.12271 D34 -1.70587 0.00440 0.00000 0.05590 0.05545 -1.65043 D35 0.64756 0.02775 0.00000 0.01705 0.01750 0.66507 D36 2.74348 0.02792 0.00000 0.03864 0.03875 2.78223 D37 -1.51344 0.02574 0.00000 0.03518 0.03533 -1.47812 D38 -2.85000 -0.00412 0.00000 0.03335 0.03370 -2.81630 D39 -0.75409 -0.00396 0.00000 0.05494 0.05495 -0.69914 D40 1.27217 -0.00613 0.00000 0.05148 0.05152 1.32370 D41 -0.91535 -0.00657 0.00000 0.02282 0.02332 -0.89204 D42 1.18056 -0.00640 0.00000 0.04441 0.04456 1.22513 D43 -3.07636 -0.00858 0.00000 0.04095 0.04114 -3.03522 D44 -1.06525 0.00175 0.00000 -0.02281 -0.02254 -1.08780 D45 1.20804 -0.00158 0.00000 -0.03393 -0.03330 1.17474 D46 -2.97850 -0.00758 0.00000 -0.03766 -0.03705 -3.01555 D47 1.04289 0.00003 0.00000 -0.00985 -0.00952 1.03336 D48 -2.96701 -0.00330 0.00000 -0.02097 -0.02028 -2.98729 D49 -0.87036 -0.00931 0.00000 -0.02470 -0.02403 -0.89439 D50 3.10918 0.00276 0.00000 -0.02461 -0.02471 3.08447 D51 -0.90071 -0.00057 0.00000 -0.03572 -0.03547 -0.93617 D52 1.19593 -0.00658 0.00000 -0.03945 -0.03921 1.15672 D53 -0.31738 0.00285 0.00000 -0.03683 -0.03683 -0.35421 D54 -2.55422 -0.00008 0.00000 -0.03818 -0.03831 -2.59253 D55 1.70153 0.00178 0.00000 0.01538 0.01532 1.71685 D56 -2.45455 0.00207 0.00000 -0.05541 -0.05528 -2.50983 D57 1.59180 -0.00085 0.00000 -0.05676 -0.05676 1.53504 D58 -0.43564 0.00100 0.00000 -0.00321 -0.00313 -0.43877 D59 1.81318 0.00266 0.00000 -0.05669 -0.05658 1.75660 D60 -0.42366 -0.00027 0.00000 -0.05805 -0.05806 -0.48172 D61 -2.45109 0.00158 0.00000 -0.00449 -0.00443 -2.45552 D62 0.32382 0.00320 0.00000 -0.04624 -0.04587 0.27795 D63 -1.76405 0.00542 0.00000 -0.05057 -0.04974 -1.81380 D64 2.43203 0.00241 0.00000 -0.03417 -0.03437 2.39766 D65 2.14230 0.00610 0.00000 0.04947 0.04744 2.18974 D66 0.33010 -0.01655 0.00000 0.05323 0.05295 0.38305 D67 -2.05107 -0.00899 0.00000 0.01383 0.01348 -2.03760 D68 -1.80270 0.04184 0.00000 0.06794 0.06833 -1.73437 D69 -0.00355 0.00435 0.00000 0.08082 0.08053 0.07698 D70 3.03327 -0.01448 0.00000 -0.04226 -0.04131 2.99196 D71 0.06808 0.00085 0.00000 -0.06069 -0.06035 0.00774 D72 3.10274 0.00607 0.00000 -0.04340 -0.04305 3.05970 D73 -0.01322 0.00065 0.00000 0.00267 0.00236 -0.01086 D74 1.77928 -0.00041 0.00000 -0.06763 -0.06766 1.71161 D75 -1.70308 -0.02494 0.00000 0.00215 0.00281 -1.70027 D76 -1.77822 0.00007 0.00000 0.06300 0.06280 -1.71542 D77 0.01428 -0.00099 0.00000 -0.00730 -0.00723 0.00706 D78 2.81511 -0.02552 0.00000 0.06248 0.06324 2.87835 D79 1.78822 0.03286 0.00000 0.03433 0.03405 1.82227 D80 -2.70247 0.03180 0.00000 -0.03597 -0.03597 -2.73845 D81 0.09836 0.00727 0.00000 0.03381 0.03449 0.13285 D82 1.84160 -0.00273 0.00000 0.02332 0.02329 1.86489 D83 -1.16959 -0.00912 0.00000 0.00148 0.00158 -1.16801 D84 -0.10582 -0.00554 0.00000 0.01615 0.01597 -0.08985 D85 -3.11700 -0.01192 0.00000 -0.00568 -0.00575 -3.12275 D86 -2.86766 0.02315 0.00000 -0.01094 -0.01077 -2.87843 D87 0.40434 0.01676 0.00000 -0.03278 -0.03249 0.37185 D88 -2.03191 -0.00189 0.00000 -0.04440 -0.04446 -2.07637 D89 1.23451 0.02030 0.00000 0.10324 0.10281 1.33732 D90 1.27959 0.02597 0.00000 -0.03433 -0.03458 1.24501 D91 -0.06136 -0.00722 0.00000 -0.06871 -0.06852 -0.12987 D92 -3.07812 0.01497 0.00000 0.07892 0.07876 -2.99937 D93 -2.18689 0.00236 0.00000 0.03280 0.03285 -2.15404 D94 2.75534 -0.03082 0.00000 -0.00158 -0.00108 2.75426 D95 -0.26142 -0.00864 0.00000 0.14605 0.14619 -0.11523 Item Value Threshold Converged? Maximum Force 0.153800 0.000450 NO RMS Force 0.018653 0.000300 NO Maximum Displacement 0.199418 0.001800 NO RMS Displacement 0.042679 0.001200 NO Predicted change in Energy=-3.840297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613833 -4.553621 3.113492 2 6 0 -1.284957 -5.830659 3.083937 3 6 0 -2.514528 -5.865815 2.489817 4 6 0 -3.145805 -4.602633 2.175827 5 6 0 -2.760178 -3.315042 2.869242 6 6 0 -1.287197 -3.194892 3.138983 7 1 0 0.385237 -4.506261 3.585797 8 1 0 -0.781583 -6.766456 3.362736 9 1 0 -2.947695 -6.820088 2.155931 10 1 0 -4.138609 -4.555375 1.692121 11 1 0 -3.064283 -2.417345 2.263490 12 1 0 -1.070979 -2.611013 4.065471 13 1 0 -0.828973 -2.491333 2.223156 14 1 0 -3.346136 -3.260840 3.827732 15 8 0 -1.176556 -2.409571 0.527986 16 6 0 -1.983429 -4.623093 0.760319 17 6 0 -0.593993 -4.605950 1.296268 18 1 0 -2.591189 -5.478335 0.418058 19 1 0 0.083497 -5.463746 1.440784 20 6 0 -0.136904 -3.174346 1.249195 21 8 0 0.959552 -2.635879 1.450148 22 6 0 -2.249643 -3.248231 0.235729 23 8 0 -3.230120 -2.734901 -0.284421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442950 0.000000 3 C 2.392376 1.366037 0.000000 4 C 2.700462 2.407377 1.446627 0.000000 5 C 2.490087 2.924158 2.590511 1.512423 0.000000 6 C 1.516645 2.636342 3.010247 2.522663 1.502289 7 H 1.106100 2.189850 3.384996 3.803362 3.438909 8 H 2.233137 1.098559 2.139215 3.417665 4.008820 9 H 3.391269 2.145894 1.099887 2.226376 3.581804 10 H 3.800571 3.421524 2.234102 1.105380 2.196387 11 H 3.360191 3.935714 3.499342 2.188564 1.124844 12 H 2.211102 3.372731 3.893617 3.441251 2.186325 13 H 2.256549 3.478500 3.781445 3.134890 2.196697 14 H 3.105946 3.377226 3.044253 2.137599 1.124716 15 O 3.405649 4.271824 4.193396 3.376809 2.968032 16 C 2.723608 2.710217 2.194900 1.831720 2.600365 17 C 1.818085 2.274446 2.588488 2.699144 2.972045 18 H 3.468486 2.989529 2.109076 2.040639 3.273637 19 H 2.027942 2.169618 2.830523 3.422017 3.839781 20 C 2.367586 3.426412 3.799505 3.457186 3.086408 21 O 2.986635 4.232459 4.856194 4.609630 4.038748 22 C 3.558291 3.963816 3.464508 2.530116 2.683375 23 O 4.658165 4.971237 4.243946 3.090040 3.240833 6 7 8 9 10 6 C 0.000000 7 H 2.171719 0.000000 8 H 3.614109 2.553372 0.000000 9 H 4.106786 4.301947 2.480181 0.000000 10 H 3.474893 4.904448 4.353098 2.600446 0.000000 11 H 2.128169 4.243967 5.033272 4.405599 2.460043 12 H 1.116264 2.437748 4.224369 4.988458 4.338628 13 H 1.242459 2.718645 4.424654 4.819919 3.936491 14 H 2.172085 3.941161 4.368352 3.952457 2.620051 15 O 2.728786 4.023122 5.212894 5.023923 3.838417 16 C 2.860514 3.688842 3.579248 2.775667 2.348966 17 C 2.422233 2.492142 2.995542 3.343851 3.567010 18 H 3.783905 4.454055 3.688504 2.224321 2.206717 19 H 3.148076 2.368313 2.477764 3.396944 4.326025 20 C 2.212441 2.739770 4.217336 4.691924 4.256415 21 O 2.865753 2.896405 4.873521 5.768216 5.452913 22 C 3.059090 4.443893 4.930647 4.114925 2.719907 23 O 3.963109 5.584541 5.962426 4.766952 2.836581 11 12 13 14 15 11 H 0.000000 12 H 2.694050 0.000000 13 H 2.236898 1.861993 0.000000 14 H 1.799383 2.378053 3.082680 0.000000 15 O 2.564283 3.544788 1.732368 4.039809 0.000000 16 C 2.879773 3.975558 2.831442 3.622392 2.367426 17 C 3.439163 3.446124 2.320763 3.973905 2.398690 18 H 3.605426 4.882233 3.909727 4.136799 3.380915 19 H 4.457121 4.044735 3.206236 4.723632 3.427670 20 C 3.189262 3.020141 1.376250 4.117706 1.478478 21 O 4.111025 3.311131 1.953780 4.958067 2.337639 22 C 2.337910 4.057366 2.557551 3.755654 1.392940 23 O 2.572973 4.857859 3.480341 4.147273 2.232256 16 17 18 19 20 16 C 0.000000 17 C 1.489318 0.000000 18 H 1.103609 2.349702 0.000000 19 H 2.332792 1.102585 2.863586 0.000000 20 C 2.397399 1.503541 3.467372 2.307951 0.000000 21 O 3.617461 2.513635 4.663960 2.960472 1.237960 22 C 1.495430 2.389418 2.263462 3.435726 2.344406 23 O 2.492185 3.598411 2.903125 4.626336 3.480383 21 22 23 21 O 0.000000 22 C 3.485502 0.000000 23 O 4.535624 1.222864 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273110 -1.270646 0.217647 2 6 0 -2.303944 -0.502514 -0.437684 3 6 0 -2.128021 0.851425 -0.481924 4 6 0 -1.079787 1.420249 0.336839 5 6 0 -0.516976 0.698550 1.540923 6 6 0 -0.381560 -0.784635 1.344210 7 1 0 -1.395282 -2.369204 0.258911 8 1 0 -3.105235 -0.972731 -1.023910 9 1 0 -2.684726 1.464784 -1.205542 10 1 0 -0.878928 2.507165 0.348439 11 1 0 0.499209 1.094198 1.816797 12 1 0 -0.519166 -1.353770 2.294576 13 1 0 0.807427 -0.981523 1.042139 14 1 0 -1.189947 0.924629 2.413268 15 8 0 1.921044 -0.101281 0.049098 16 6 0 0.003108 0.801770 -1.004809 17 6 0 -0.124178 -0.680993 -1.062079 18 1 0 -0.500861 1.571671 -1.614089 19 1 0 -0.753713 -1.277832 -1.742639 20 6 0 1.039215 -1.238544 -0.289882 21 8 0 1.473579 -2.387958 -0.139148 22 6 0 1.326662 1.086801 -0.369773 23 8 0 1.899474 2.127218 -0.078544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264285 1.0646268 0.7574491 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 484.7550758808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 0.001154 0.015479 -0.014920 Ang= 2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.793445435617E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007794059 0.012502923 -0.027334312 2 6 -0.035833683 -0.016821152 0.030727276 3 6 -0.011572152 -0.026018860 0.065130454 4 6 0.041787767 0.019330869 -0.040387227 5 6 -0.017694050 -0.008877742 0.017077404 6 6 -0.016030887 0.000237697 0.036365842 7 1 0.002921224 -0.003615222 -0.005233243 8 1 0.004385007 0.004016786 0.001815361 9 1 -0.006193615 0.001919531 0.005159454 10 1 -0.003891637 -0.004877651 0.006551202 11 1 -0.005677849 -0.001918635 -0.000879313 12 1 -0.000694704 -0.002980329 0.000948251 13 1 -0.039729256 0.008768799 0.104808906 14 1 0.001163616 0.000443180 0.001419842 15 8 0.017759397 -0.001939279 -0.028424203 16 6 -0.024434717 0.029489031 0.013015719 17 6 0.014418344 0.014879693 0.037214615 18 1 0.022633046 -0.003172545 -0.036844098 19 1 0.010427409 0.000259237 -0.042418182 20 6 0.049824633 -0.009313788 -0.111173424 21 8 -0.011433800 -0.006770559 -0.017001045 22 6 0.014056559 -0.006639477 -0.006977417 23 8 0.001603405 0.001097493 -0.003561863 ------------------------------------------------------------------- Cartesian Forces: Max 0.111173424 RMS 0.027329907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099299179 RMS 0.013956686 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 --- -0.00052 0.00953 0.01196 0.01522 0.01736 Eigenvalues --- 0.01908 0.01987 0.02161 0.02648 0.02955 Eigenvalues --- 0.03102 0.03155 0.03532 0.03665 0.03904 Eigenvalues --- 0.04333 0.04702 0.05247 0.05734 0.06651 Eigenvalues --- 0.06808 0.07621 0.07776 0.08377 0.08709 Eigenvalues --- 0.09779 0.09934 0.11075 0.11646 0.13035 Eigenvalues --- 0.14541 0.15625 0.15761 0.16481 0.17098 Eigenvalues --- 0.17867 0.20490 0.20923 0.23084 0.24848 Eigenvalues --- 0.24976 0.26679 0.27553 0.29817 0.30986 Eigenvalues --- 0.31300 0.31396 0.31444 0.32280 0.32686 Eigenvalues --- 0.32735 0.33056 0.33161 0.34078 0.34088 Eigenvalues --- 0.36474 0.37622 0.40961 0.42229 0.43977 Eigenvalues --- 0.56001 0.96264 0.993461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D87 D29 D86 D37 D83 1 0.30096 -0.21680 0.20409 0.20324 0.19691 D94 D8 D35 D95 R4 1 -0.19449 -0.18073 0.17724 -0.17677 -0.17522 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07570 0.04706 0.06966 -0.00052 2 R2 0.01639 0.00865 -0.00211 0.00953 3 R3 0.00498 0.00401 -0.03060 0.01196 4 R4 0.06778 -0.17522 0.01042 0.01522 5 R5 -0.04792 0.00354 0.00426 0.01736 6 R6 -0.00150 0.00182 0.01478 0.01908 7 R7 0.06188 0.03663 0.01158 0.01987 8 R8 -0.00104 0.00087 -0.01659 0.02161 9 R9 0.01130 0.00479 -0.01750 0.02648 10 R10 0.00472 0.00479 0.03648 0.02955 11 R11 0.07928 -0.15011 -0.00453 0.03102 12 R12 -0.01253 -0.00242 -0.00227 0.03155 13 R13 0.00002 0.00385 0.00731 0.03532 14 R14 -0.00161 -0.00288 0.00259 0.03665 15 R15 -0.00322 0.00059 -0.00415 0.03904 16 R16 0.01949 -0.10619 -0.02715 0.04333 17 R17 0.65203 -0.00424 0.00589 0.04702 18 R18 0.02012 -0.08223 -0.00097 0.05247 19 R19 0.00253 0.00995 0.00343 0.05734 20 R20 0.05674 0.02097 -0.00985 0.06651 21 R21 0.00961 0.00798 -0.00161 0.06808 22 R22 0.01413 0.01451 -0.00623 0.07621 23 R23 0.00925 0.00903 -0.00671 0.07776 24 R24 0.02648 0.01634 0.02322 0.08377 25 R25 0.00807 -0.02690 0.02265 0.08709 26 R26 0.00278 -0.00020 -0.02543 0.09779 27 A1 -0.03263 -0.05960 0.00418 0.09934 28 A2 -0.01015 0.01063 -0.02258 0.11075 29 A3 0.07337 0.12236 0.02173 0.11646 30 A4 -0.00975 -0.01739 0.02461 0.13035 31 A5 0.06985 0.01229 0.01008 0.14541 32 A6 -0.04175 -0.00923 -0.02495 0.15625 33 A7 -0.00839 0.00534 -0.02293 0.15761 34 A8 -0.01350 -0.01298 -0.05213 0.16481 35 A9 0.02119 0.00744 0.04356 0.17098 36 A10 -0.01611 -0.01512 0.00496 0.17867 37 A11 0.02082 0.01395 0.05542 0.20490 38 A12 -0.00757 -0.00826 0.00007 0.20923 39 A13 -0.02359 -0.05533 0.02045 0.23084 40 A14 -0.00919 0.02677 0.01241 0.24848 41 A15 0.08112 0.11959 0.02220 0.24976 42 A16 -0.01297 -0.02194 -0.02250 0.26679 43 A17 0.06032 0.01212 0.01609 0.27553 44 A18 -0.01291 0.00996 -0.02492 0.29817 45 A19 -0.01686 -0.00991 -0.00554 0.30986 46 A20 0.00492 -0.00780 0.00248 0.31300 47 A21 0.00705 0.00854 0.00006 0.31396 48 A22 -0.00077 0.00817 0.00183 0.31444 49 A23 0.00766 -0.02018 -0.03501 0.32280 50 A24 -0.00088 0.02290 0.00021 0.32686 51 A25 0.00257 0.01204 -0.00914 0.32735 52 A26 -0.01484 -0.01564 -0.00010 0.33056 53 A27 0.01543 -0.03407 -0.01212 0.33161 54 A28 0.01135 -0.01068 -0.00035 0.34078 55 A29 -0.01777 0.01412 -0.00213 0.34088 56 A30 0.00340 0.03631 -0.03607 0.36474 57 A31 0.00087 0.07107 -0.00066 0.37622 58 A32 0.00166 0.01141 -0.01806 0.40961 59 A33 -0.01537 0.03836 -0.00291 0.42229 60 A34 0.04198 0.09338 0.02511 0.43977 61 A35 0.12293 -0.01155 0.07762 0.56001 62 A36 -0.02635 -0.05168 0.00158 0.96264 63 A37 -0.00848 -0.01287 0.01126 0.99346 64 A38 -0.02161 0.01402 0.000001000.00000 65 A39 -0.03234 -0.00990 0.000001000.00000 66 A40 0.04730 0.09679 0.000001000.00000 67 A41 0.11499 0.05250 0.000001000.00000 68 A42 -0.02266 -0.03743 0.000001000.00000 69 A43 -0.01046 -0.01235 0.000001000.00000 70 A44 -0.00236 0.00972 0.000001000.00000 71 A45 0.16460 0.10227 0.000001000.00000 72 A46 -0.15856 -0.07442 0.000001000.00000 73 A47 0.07787 -0.00310 0.000001000.00000 74 A48 0.00174 0.01582 0.000001000.00000 75 A49 -0.01451 -0.03779 0.000001000.00000 76 A50 -0.00242 0.01942 0.000001000.00000 77 A51 0.01157 -0.00302 0.000001000.00000 78 A52 -0.00459 -0.00571 0.000001000.00000 79 A53 -0.00673 0.00058 0.000001000.00000 80 D1 0.13192 0.13776 0.000001000.00000 81 D2 0.12967 0.13741 0.000001000.00000 82 D3 0.00039 -0.02871 0.000001000.00000 83 D4 -0.00187 -0.02906 0.000001000.00000 84 D5 -0.00808 0.03285 0.000001000.00000 85 D6 -0.01034 0.03250 0.000001000.00000 86 D7 -0.14874 -0.16345 0.000001000.00000 87 D8 -0.14329 -0.18073 0.000001000.00000 88 D9 -0.13792 -0.16704 0.000001000.00000 89 D10 -0.02533 -0.01450 0.000001000.00000 90 D11 -0.01987 -0.03179 0.000001000.00000 91 D12 -0.01451 -0.01810 0.000001000.00000 92 D13 -0.00871 -0.00553 0.000001000.00000 93 D14 -0.00325 -0.02281 0.000001000.00000 94 D15 0.00211 -0.00912 0.000001000.00000 95 D16 -0.01624 -0.06992 0.000001000.00000 96 D17 -0.00515 -0.06607 0.000001000.00000 97 D18 0.01375 -0.06375 0.000001000.00000 98 D19 0.01543 -0.01360 0.000001000.00000 99 D20 0.02652 -0.00974 0.000001000.00000 100 D21 0.04542 -0.00743 0.000001000.00000 101 D22 0.00055 0.00201 0.000001000.00000 102 D23 0.01164 0.00587 0.000001000.00000 103 D24 0.03054 0.00818 0.000001000.00000 104 D25 0.02907 0.05782 0.000001000.00000 105 D26 0.00295 -0.02693 0.000001000.00000 106 D27 0.03493 0.06037 0.000001000.00000 107 D28 0.00880 -0.02439 0.000001000.00000 108 D29 -0.15544 -0.21680 0.000001000.00000 109 D30 0.00013 -0.04365 0.000001000.00000 110 D31 -0.03365 -0.12768 0.000001000.00000 111 D32 -0.13125 -0.13307 0.000001000.00000 112 D33 0.02432 0.04009 0.000001000.00000 113 D34 -0.00947 -0.04394 0.000001000.00000 114 D35 0.12675 0.17724 0.000001000.00000 115 D36 0.11724 0.17493 0.000001000.00000 116 D37 0.12295 0.20324 0.000001000.00000 117 D38 -0.01587 0.02768 0.000001000.00000 118 D39 -0.02539 0.02537 0.000001000.00000 119 D40 -0.01967 0.05367 0.000001000.00000 120 D41 -0.00355 0.03732 0.000001000.00000 121 D42 -0.01306 0.03501 0.000001000.00000 122 D43 -0.00735 0.06331 0.000001000.00000 123 D44 0.00352 -0.00111 0.000001000.00000 124 D45 -0.01217 -0.01838 0.000001000.00000 125 D46 -0.03310 0.00680 0.000001000.00000 126 D47 -0.00774 -0.03762 0.000001000.00000 127 D48 -0.02343 -0.05490 0.000001000.00000 128 D49 -0.04436 -0.02972 0.000001000.00000 129 D50 -0.00374 -0.05337 0.000001000.00000 130 D51 -0.01944 -0.07065 0.000001000.00000 131 D52 -0.04036 -0.04547 0.000001000.00000 132 D53 0.02514 0.00703 0.000001000.00000 133 D54 0.03385 0.02698 0.000001000.00000 134 D55 0.03442 -0.01892 0.000001000.00000 135 D56 0.03062 0.01760 0.000001000.00000 136 D57 0.03933 0.03755 0.000001000.00000 137 D58 0.03990 -0.00836 0.000001000.00000 138 D59 0.02808 -0.00370 0.000001000.00000 139 D60 0.03679 0.01624 0.000001000.00000 140 D61 0.03736 -0.02966 0.000001000.00000 141 D62 0.02959 0.02731 0.000001000.00000 142 D63 0.02845 0.02309 0.000001000.00000 143 D64 0.02192 0.01208 0.000001000.00000 144 D65 -0.01612 -0.02418 0.000001000.00000 145 D66 -0.09282 -0.08257 0.000001000.00000 146 D67 -0.05302 -0.06409 0.000001000.00000 147 D68 0.15993 0.13820 0.000001000.00000 148 D69 0.03148 0.08103 0.000001000.00000 149 D70 -0.02543 0.07526 0.000001000.00000 150 D71 -0.01784 -0.09159 0.000001000.00000 151 D72 -0.01576 -0.17107 0.000001000.00000 152 D73 0.00446 0.03659 0.000001000.00000 153 D74 0.03031 0.14113 0.000001000.00000 154 D75 -0.10906 -0.01379 0.000001000.00000 155 D76 -0.02785 -0.10163 0.000001000.00000 156 D77 -0.00201 0.00290 0.000001000.00000 157 D78 -0.14138 -0.15202 0.000001000.00000 158 D79 0.13304 0.03326 0.000001000.00000 159 D80 0.15889 0.13779 0.000001000.00000 160 D81 0.01952 -0.01713 0.000001000.00000 161 D82 0.02563 0.10003 0.000001000.00000 162 D83 0.02268 0.19691 0.000001000.00000 163 D84 -0.00177 0.06660 0.000001000.00000 164 D85 -0.00472 0.16347 0.000001000.00000 165 D86 0.14328 0.20409 0.000001000.00000 166 D87 0.14033 0.30096 0.000001000.00000 167 D88 -0.03218 -0.04283 0.000001000.00000 168 D89 0.03826 -0.02511 0.000001000.00000 169 D90 0.10724 0.05756 0.000001000.00000 170 D91 -0.03060 -0.03793 0.000001000.00000 171 D92 0.03984 -0.02022 0.000001000.00000 172 D93 -0.02939 -0.09899 0.000001000.00000 173 D94 -0.16723 -0.19449 0.000001000.00000 174 D95 -0.09680 -0.17677 0.000001000.00000 RFO step: Lambda0=6.939891933D-02 Lambda=-1.04929402D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.03447547 RMS(Int)= 0.00113659 Iteration 2 RMS(Cart)= 0.00118842 RMS(Int)= 0.00035272 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00035272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72678 0.02100 0.00000 -0.00929 -0.00906 2.71772 R2 2.86604 -0.00479 0.00000 -0.02421 -0.02467 2.84137 R3 2.09023 0.00025 0.00000 -0.00336 -0.00336 2.08687 R4 3.43568 0.05286 0.00000 0.16880 0.16881 3.60449 R5 2.58144 -0.01774 0.00000 -0.01519 -0.01521 2.56623 R6 2.07598 -0.00095 0.00000 -0.00156 -0.00156 2.07442 R7 2.73373 0.01794 0.00000 -0.00693 -0.00721 2.72652 R8 2.07848 -0.00079 0.00000 -0.00077 -0.00077 2.07771 R9 2.85807 -0.00304 0.00000 -0.01941 -0.01962 2.83845 R10 2.08887 0.00042 0.00000 -0.00340 -0.00340 2.08547 R11 3.46145 0.04795 0.00000 0.13056 0.13065 3.59210 R12 2.83891 -0.00182 0.00000 -0.00164 -0.00188 2.83703 R13 2.12565 0.00048 0.00000 0.00100 0.00100 2.12665 R14 2.12541 0.00063 0.00000 0.00235 0.00235 2.12775 R15 2.10943 -0.00091 0.00000 -0.00303 -0.00303 2.10640 R16 2.34791 -0.00540 0.00000 -0.00544 -0.00549 2.34242 R17 2.60074 0.09930 0.00000 0.15197 0.15231 2.75305 R18 2.79392 -0.00524 0.00000 0.00776 0.00764 2.80156 R19 2.63228 -0.00391 0.00000 -0.01201 -0.01174 2.62054 R20 2.81440 0.00392 0.00000 -0.01499 -0.01475 2.79966 R21 2.08552 0.00142 0.00000 -0.00498 -0.00498 2.08054 R22 2.82595 -0.00112 0.00000 -0.02222 -0.02194 2.80401 R23 2.08358 0.00065 0.00000 -0.00821 -0.00821 2.07537 R24 2.84128 0.00065 0.00000 -0.02347 -0.02356 2.81772 R25 2.33941 -0.01583 0.00000 -0.01276 -0.01276 2.32664 R26 2.31088 0.00069 0.00000 0.00002 0.00002 2.31090 A1 2.19779 -0.00697 0.00000 0.01956 0.01931 2.21710 A2 2.05640 -0.00359 0.00000 -0.01695 -0.01774 2.03866 A3 1.52992 0.02244 0.00000 -0.01949 -0.01940 1.51052 A4 1.93423 0.00185 0.00000 0.01779 0.01764 1.95187 A5 1.61824 0.00449 0.00000 -0.00461 -0.00474 1.61350 A6 2.00223 -0.01133 0.00000 -0.01656 -0.01645 1.98578 A7 2.03793 -0.00033 0.00000 -0.00282 -0.00307 2.03486 A8 2.13599 -0.00507 0.00000 -0.00901 -0.00890 2.12709 A9 2.09543 0.00478 0.00000 0.00945 0.00947 2.10489 A10 2.05411 -0.00259 0.00000 0.00076 0.00005 2.05415 A11 2.10463 0.00430 0.00000 0.00553 0.00586 2.11049 A12 2.11746 -0.00268 0.00000 -0.00466 -0.00437 2.11309 A13 2.13248 -0.00676 0.00000 0.01930 0.01904 2.15152 A14 2.12263 -0.00339 0.00000 -0.02579 -0.02587 2.09676 A15 1.45157 0.02549 0.00000 -0.00723 -0.00717 1.44440 A16 1.97494 0.00141 0.00000 0.01676 0.01659 1.99154 A17 1.77421 0.00363 0.00000 -0.01088 -0.01107 1.76314 A18 1.80521 -0.00563 0.00000 -0.01325 -0.01308 1.79213 A19 1.98276 -0.00172 0.00000 0.00298 0.00243 1.98519 A20 1.94292 -0.00049 0.00000 -0.00265 -0.00255 1.94037 A21 1.87435 -0.00075 0.00000 -0.01095 -0.01082 1.86353 A22 1.87334 0.00106 0.00000 0.00190 0.00191 1.87525 A23 1.93259 0.00263 0.00000 0.01831 0.01866 1.95125 A24 1.85420 -0.00064 0.00000 -0.01012 -0.01029 1.84391 A25 1.93976 0.00098 0.00000 -0.00318 -0.00337 1.93639 A26 1.97856 -0.00199 0.00000 0.01121 0.01124 1.98980 A27 1.90834 0.00194 0.00000 0.02620 0.02585 1.93419 A28 1.96144 0.00512 0.00000 0.02803 0.02765 1.98909 A29 1.84892 -0.00578 0.00000 -0.02844 -0.02825 1.82066 A30 1.81745 -0.00076 0.00000 -0.03847 -0.03816 1.77929 A31 2.01095 0.02141 0.00000 0.00931 0.00916 2.02010 A32 1.90989 -0.00343 0.00000 -0.01799 -0.01827 1.89162 A33 1.88999 -0.00368 0.00000 -0.01973 -0.01938 1.87061 A34 1.46947 0.00860 0.00000 -0.03555 -0.03510 1.43437 A35 1.71919 0.01975 0.00000 0.02110 0.02082 1.74001 A36 2.25789 -0.00512 0.00000 0.01849 0.01733 2.27522 A37 1.85640 -0.00235 0.00000 0.00287 0.00306 1.85946 A38 2.10092 -0.00181 0.00000 -0.00597 -0.00596 2.09496 A39 1.92820 -0.01036 0.00000 -0.01418 -0.01399 1.91421 A40 1.46871 0.01052 0.00000 -0.03344 -0.03349 1.43522 A41 1.57800 0.02096 0.00000 0.00493 0.00524 1.58324 A42 2.22870 -0.00305 0.00000 0.01813 0.01755 2.24625 A43 1.85804 -0.00396 0.00000 -0.00383 -0.00431 1.85373 A44 2.16285 0.00126 0.00000 -0.00153 -0.00170 2.16115 A45 1.30248 0.02806 0.00000 -0.02939 -0.02926 1.27322 A46 1.87288 -0.03460 0.00000 -0.02413 -0.02371 1.84917 A47 1.68569 0.01619 0.00000 0.04023 0.04003 1.72572 A48 1.86923 0.00495 0.00000 0.01185 0.01126 1.88049 A49 2.06804 -0.00774 0.00000 -0.00489 -0.00439 2.06365 A50 2.31628 0.00121 0.00000 -0.00595 -0.00588 2.31040 A51 1.92069 0.00452 0.00000 0.01002 0.00880 1.92949 A52 2.04225 -0.00391 0.00000 -0.00151 -0.00296 2.03929 A53 2.31567 -0.00015 0.00000 0.00017 -0.00127 2.31439 D1 0.50302 0.02229 0.00000 -0.03508 -0.03517 0.46785 D2 -2.81672 0.01887 0.00000 -0.04931 -0.04934 -2.86606 D3 -3.13617 0.00140 0.00000 0.01908 0.01869 -3.11748 D4 -0.17272 -0.00202 0.00000 0.00484 0.00451 -0.16821 D5 -1.09677 0.00036 0.00000 -0.01488 -0.01422 -1.11099 D6 1.86668 -0.00306 0.00000 -0.02912 -0.02839 1.83829 D7 -0.18726 -0.02531 0.00000 0.03202 0.03213 -0.15513 D8 2.04181 -0.01914 0.00000 0.07682 0.07701 2.11882 D9 -2.22222 -0.02001 0.00000 0.05270 0.05307 -2.16914 D10 -2.86025 -0.00453 0.00000 -0.01050 -0.01095 -2.87120 D11 -0.63119 0.00165 0.00000 0.03430 0.03394 -0.59725 D12 1.38797 0.00077 0.00000 0.01019 0.01000 1.39797 D13 1.36742 0.00542 0.00000 0.00530 0.00494 1.37236 D14 -2.68670 0.01160 0.00000 0.05010 0.04982 -2.63688 D15 -0.66755 0.01072 0.00000 0.02598 0.02589 -0.64166 D16 1.08484 -0.00691 0.00000 0.02542 0.02560 1.11045 D17 -1.15198 -0.00608 0.00000 0.02134 0.02111 -1.13087 D18 2.96571 -0.00422 0.00000 0.02144 0.02124 2.98694 D19 -1.11197 -0.00051 0.00000 0.00633 0.00648 -1.10549 D20 2.93439 0.00032 0.00000 0.00225 0.00199 2.93638 D21 0.76889 0.00217 0.00000 0.00235 0.00212 0.77101 D22 -3.10923 -0.00201 0.00000 -0.00704 -0.00669 -3.11592 D23 0.93714 -0.00118 0.00000 -0.01112 -0.01119 0.92595 D24 -1.22836 0.00068 0.00000 -0.01102 -0.01106 -1.23942 D25 -0.20116 0.00674 0.00000 -0.00979 -0.00968 -0.21085 D26 2.81538 -0.00214 0.00000 0.00443 0.00453 2.81991 D27 3.11420 0.01112 0.00000 0.00605 0.00626 3.12046 D28 -0.15244 0.00224 0.00000 0.02028 0.02047 -0.13197 D29 -0.37141 -0.02905 0.00000 0.05570 0.05575 -0.31565 D30 3.13828 -0.00014 0.00000 0.01803 0.01842 -3.12648 D31 1.36515 -0.00890 0.00000 0.03806 0.03762 1.40277 D32 2.89620 -0.02063 0.00000 0.04059 0.04075 2.93695 D33 0.12271 0.00828 0.00000 0.00292 0.00341 0.12612 D34 -1.65043 -0.00048 0.00000 0.02295 0.02262 -1.62781 D35 0.66507 0.02407 0.00000 -0.05510 -0.05516 0.60991 D36 2.78223 0.02385 0.00000 -0.05245 -0.05282 2.72941 D37 -1.47812 0.02238 0.00000 -0.07245 -0.07266 -1.55078 D38 -2.81630 -0.00338 0.00000 -0.02872 -0.02816 -2.84447 D39 -0.69914 -0.00360 0.00000 -0.02607 -0.02582 -0.72496 D40 1.32370 -0.00507 0.00000 -0.04606 -0.04567 1.27803 D41 -0.89204 -0.00740 0.00000 -0.04344 -0.04304 -0.93507 D42 1.22513 -0.00762 0.00000 -0.04078 -0.04070 1.18443 D43 -3.03522 -0.00909 0.00000 -0.06078 -0.06054 -3.09576 D44 -1.08780 0.00466 0.00000 0.01223 0.01238 -1.07541 D45 1.17474 0.00166 0.00000 0.01681 0.01742 1.19216 D46 -3.01555 0.00020 0.00000 0.00606 0.00633 -3.00923 D47 1.03336 0.00201 0.00000 0.03087 0.03089 1.06426 D48 -2.98729 -0.00099 0.00000 0.03545 0.03593 -2.95136 D49 -0.89439 -0.00246 0.00000 0.02470 0.02483 -0.86956 D50 3.08447 0.00290 0.00000 0.04028 0.04025 3.12472 D51 -0.93617 -0.00010 0.00000 0.04487 0.04528 -0.89089 D52 1.15672 -0.00157 0.00000 0.03411 0.03419 1.19091 D53 -0.35421 0.00289 0.00000 0.01162 0.01176 -0.34245 D54 -2.59253 0.00060 0.00000 -0.02384 -0.02425 -2.61677 D55 1.71685 0.00230 0.00000 0.02435 0.02415 1.74101 D56 -2.50983 0.00388 0.00000 0.01164 0.01200 -2.49783 D57 1.53504 0.00159 0.00000 -0.02381 -0.02400 1.51104 D58 -0.43877 0.00329 0.00000 0.02437 0.02440 -0.41437 D59 1.75660 0.00265 0.00000 0.01298 0.01327 1.76988 D60 -0.48172 0.00036 0.00000 -0.02248 -0.02273 -0.50445 D61 -2.45552 0.00206 0.00000 0.02571 0.02567 -2.42985 D62 0.27795 0.00436 0.00000 -0.01018 -0.01059 0.26736 D63 -1.81380 0.00546 0.00000 -0.00414 -0.00379 -1.81759 D64 2.39766 0.00258 0.00000 -0.00539 -0.00635 2.39131 D65 2.18974 0.00521 0.00000 0.03285 0.03276 2.22249 D66 0.38305 -0.01440 0.00000 0.02266 0.02228 0.40532 D67 -2.03760 -0.00727 0.00000 0.01814 0.01782 -2.01977 D68 -1.73437 0.02965 0.00000 -0.02904 -0.02902 -1.76338 D69 0.07698 -0.00130 0.00000 -0.06457 -0.06449 0.01249 D70 2.99196 -0.00686 0.00000 -0.06153 -0.06145 2.93051 D71 0.00774 0.00319 0.00000 0.06425 0.06404 0.07178 D72 3.05970 0.00777 0.00000 0.14899 0.14872 -3.07477 D73 -0.01086 0.00052 0.00000 -0.02135 -0.02088 -0.03174 D74 1.71161 0.00461 0.00000 -0.06965 -0.06982 1.64179 D75 -1.70027 -0.01779 0.00000 -0.02045 -0.02026 -1.72053 D76 -1.71542 -0.00575 0.00000 0.03628 0.03690 -1.67851 D77 0.00706 -0.00167 0.00000 -0.01202 -0.01204 -0.00499 D78 2.87835 -0.02407 0.00000 0.03718 0.03752 2.91588 D79 1.82227 0.02028 0.00000 -0.00418 -0.00391 1.81835 D80 -2.73845 0.02437 0.00000 -0.05247 -0.05286 -2.79131 D81 0.13285 0.00197 0.00000 -0.00327 -0.00329 0.12956 D82 1.86489 -0.00072 0.00000 -0.05041 -0.05054 1.81435 D83 -1.16801 -0.00608 0.00000 -0.15318 -0.15322 -1.32123 D84 -0.08985 -0.00353 0.00000 -0.03787 -0.03840 -0.12824 D85 -3.12275 -0.00890 0.00000 -0.14065 -0.14108 3.01936 D86 -2.87843 0.02056 0.00000 -0.08039 -0.08025 -2.95868 D87 0.37185 0.01520 0.00000 -0.18317 -0.18293 0.18892 D88 -2.07637 0.00390 0.00000 0.05346 0.05353 -2.02284 D89 1.33732 0.01211 0.00000 0.04899 0.04903 1.38635 D90 1.24501 0.02202 0.00000 0.00499 0.00513 1.25014 D91 -0.12987 -0.00076 0.00000 0.03968 0.03998 -0.08989 D92 -2.99937 0.00745 0.00000 0.03521 0.03548 -2.96389 D93 -2.15404 -0.00011 0.00000 0.05569 0.05543 -2.09861 D94 2.75426 -0.02289 0.00000 0.09038 0.09028 2.84454 D95 -0.11523 -0.01468 0.00000 0.08591 0.08578 -0.02945 Item Value Threshold Converged? Maximum Force 0.099299 0.000450 NO RMS Force 0.013957 0.000300 NO Maximum Displacement 0.232380 0.001800 NO RMS Displacement 0.034566 0.001200 NO Predicted change in Energy=-1.078544D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633659 -4.552931 3.162368 2 6 0 -1.282525 -5.834642 3.095401 3 6 0 -2.500752 -5.868618 2.496315 4 6 0 -3.150127 -4.609009 2.225374 5 6 0 -2.765215 -3.322076 2.897516 6 6 0 -1.295209 -3.202788 3.178105 7 1 0 0.367428 -4.525232 3.627758 8 1 0 -0.754641 -6.765139 3.341448 9 1 0 -2.926564 -6.815789 2.135204 10 1 0 -4.147255 -4.590073 1.752860 11 1 0 -3.062994 -2.433292 2.274730 12 1 0 -1.054203 -2.590139 4.077573 13 1 0 -0.864659 -2.490440 2.259585 14 1 0 -3.377769 -3.251695 3.839645 15 8 0 -1.187288 -2.385857 0.545313 16 6 0 -1.978747 -4.601595 0.728356 17 6 0 -0.594376 -4.602148 1.255994 18 1 0 -2.621341 -5.437562 0.411532 19 1 0 0.069908 -5.457074 1.440276 20 6 0 -0.130953 -3.185654 1.210409 21 8 0 0.973861 -2.668249 1.376376 22 6 0 -2.235363 -3.232495 0.217049 23 8 0 -3.165861 -2.742929 -0.407391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438157 0.000000 3 C 2.379222 1.357990 0.000000 4 C 2.685836 2.397303 1.442814 0.000000 5 C 2.475618 2.924127 2.591482 1.502042 0.000000 6 C 1.503590 2.633184 3.004134 2.515129 1.501291 7 H 1.104324 2.172626 3.363229 3.787730 3.434282 8 H 2.222739 1.097736 2.137032 3.410699 4.011754 9 H 3.381273 2.141843 1.099477 2.219907 3.579551 10 H 3.785954 3.399713 2.213227 1.103581 2.197291 11 H 3.344016 3.925908 3.488077 2.178020 1.125376 12 H 2.206130 3.397587 3.916798 3.449547 2.203594 13 H 2.263238 3.472303 3.760974 3.116548 2.170412 14 H 3.111601 3.408162 3.069524 2.121319 1.125959 15 O 3.442629 4.290238 4.202526 3.408482 2.983156 16 C 2.781375 2.758266 2.236854 1.900855 2.638363 17 C 1.907415 2.318622 2.603193 2.733424 3.007611 18 H 3.507214 3.025435 2.132292 2.063041 3.267430 19 H 2.068353 2.170500 2.809427 3.421143 3.836625 20 C 2.435633 3.449123 3.803656 3.488769 3.131178 21 O 3.053837 4.251161 4.854850 4.636230 4.089260 22 C 3.603320 3.995495 3.494943 2.600952 2.733802 23 O 4.736173 5.037380 4.317847 3.227066 3.379104 6 7 8 9 10 6 C 0.000000 7 H 2.171499 0.000000 8 H 3.606833 2.521547 0.000000 9 H 4.099114 4.280743 2.484922 0.000000 10 H 3.477074 4.888948 4.331784 2.567116 0.000000 11 H 2.129148 4.239657 5.023074 4.386839 2.469751 12 H 1.114660 2.442940 4.249970 5.013447 4.355570 13 H 1.239553 2.744141 4.410848 4.793283 3.929461 14 H 2.185654 3.961477 4.412855 3.976364 2.595772 15 O 2.758734 4.061470 5.213796 5.017682 3.883058 16 C 2.902611 3.730537 3.606606 2.789307 2.398368 17 C 2.478686 2.560518 3.008876 3.333514 3.587474 18 H 3.795624 4.484328 3.719064 2.227940 2.201321 19 H 3.156802 2.396232 2.450585 3.362718 4.316696 20 C 2.286397 2.808279 4.212247 4.674245 4.289210 21 O 2.946293 2.980750 4.861455 5.743799 5.482789 22 C 3.106867 4.480918 4.943074 4.122750 2.803045 23 O 4.070207 5.651829 6.003828 4.807311 3.006951 11 12 13 14 15 11 H 0.000000 12 H 2.703716 0.000000 13 H 2.199130 1.830559 0.000000 14 H 1.793829 2.427597 3.064608 0.000000 15 O 2.551746 3.540664 1.747500 4.049754 0.000000 16 C 2.875483 4.014722 2.835988 3.668734 2.359959 17 C 3.440325 3.495845 2.353626 4.030664 2.401782 18 H 3.562612 4.899347 3.897019 4.135476 3.374509 19 H 4.433356 4.054415 3.216457 4.744170 3.437132 20 C 3.208690 3.070449 1.456851 4.178404 1.482522 21 O 4.142275 3.378700 2.047396 5.034361 2.332590 22 C 2.357488 4.087959 2.569325 3.798508 1.386729 23 O 2.701894 4.959571 3.531578 4.282647 2.224837 16 17 18 19 20 16 C 0.000000 17 C 1.481514 0.000000 18 H 1.100975 2.349387 0.000000 19 H 2.331450 1.098240 2.881235 0.000000 20 C 2.377311 1.491072 3.451279 2.291841 0.000000 21 O 3.588266 2.492755 4.639558 2.932365 1.231206 22 C 1.483820 2.376593 2.247025 3.429185 2.327553 23 O 2.480685 3.582747 2.868481 4.609844 3.467557 21 22 23 21 O 0.000000 22 C 3.458545 0.000000 23 O 4.508293 1.222876 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364965 -1.222042 0.217772 2 6 0 -2.321107 -0.425988 -0.503606 3 6 0 -2.092003 0.911970 -0.542560 4 6 0 -1.087642 1.446418 0.344758 5 6 0 -0.576738 0.709919 1.550028 6 6 0 -0.493854 -0.776941 1.359628 7 1 0 -1.534938 -2.313115 0.231920 8 1 0 -3.088294 -0.880447 -1.143852 9 1 0 -2.578005 1.546662 -1.297422 10 1 0 -0.878861 2.530005 0.356673 11 1 0 0.448560 1.070282 1.842215 12 1 0 -0.640472 -1.362293 2.296822 13 1 0 0.701820 -0.987787 1.109832 14 1 0 -1.251311 0.984531 2.408702 15 8 0 1.910381 -0.163885 0.153630 16 6 0 0.095241 0.808295 -0.999428 17 6 0 -0.088166 -0.659456 -1.082809 18 1 0 -0.369439 1.619097 -1.581509 19 1 0 -0.741255 -1.232818 -1.754271 20 6 0 1.017764 -1.263124 -0.285440 21 8 0 1.417313 -2.421426 -0.164757 22 6 0 1.393547 1.033672 -0.317278 23 8 0 2.052272 2.041505 -0.103310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269745 1.0310322 0.7482471 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 482.8550723760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.001525 0.013801 0.018054 Ang= -2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.667419919841E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000371465 0.008312180 -0.019098998 2 6 -0.018032351 -0.007620870 0.029868526 3 6 -0.025298452 -0.018950383 0.053427244 4 6 0.033034534 0.011045145 -0.038449219 5 6 -0.019532964 -0.005911122 0.017965540 6 6 -0.010437881 0.006908542 0.017701455 7 1 0.004048365 -0.001834629 -0.005358055 8 1 0.004124470 0.002852204 0.002401559 9 1 -0.006008075 0.001182789 0.004462094 10 1 -0.003714147 -0.002853181 0.004978012 11 1 -0.005099413 -0.001725738 -0.001420177 12 1 -0.002909609 -0.004613803 0.004286425 13 1 -0.027169195 -0.001262295 0.093449512 14 1 0.002663059 0.000851706 0.002308088 15 8 0.026710132 -0.003262823 -0.021614704 16 6 -0.012643070 0.017917267 0.017815331 17 6 0.000005283 0.013060377 0.027512365 18 1 0.020839250 -0.003972689 -0.034809603 19 1 0.010322070 -0.000714595 -0.038695403 20 6 0.036394801 -0.006213749 -0.094120877 21 8 -0.011922361 -0.000121245 -0.009035492 22 6 0.006822252 -0.005839673 -0.013029924 23 8 -0.002568162 0.002766583 -0.000543699 ------------------------------------------------------------------- Cartesian Forces: Max 0.094120877 RMS 0.022875238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077398574 RMS 0.011627623 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 --- -0.01445 0.00932 0.01351 0.01529 0.01725 Eigenvalues --- 0.01916 0.02014 0.02161 0.02619 0.03019 Eigenvalues --- 0.03135 0.03341 0.03516 0.03698 0.03893 Eigenvalues --- 0.04412 0.04764 0.05256 0.05716 0.06777 Eigenvalues --- 0.06992 0.07686 0.07851 0.08524 0.08777 Eigenvalues --- 0.09823 0.10009 0.11158 0.11713 0.13034 Eigenvalues --- 0.14619 0.15279 0.15695 0.16146 0.16979 Eigenvalues --- 0.18006 0.20056 0.20870 0.23023 0.24958 Eigenvalues --- 0.25058 0.26614 0.27514 0.29866 0.31002 Eigenvalues --- 0.31301 0.31396 0.31443 0.32367 0.32686 Eigenvalues --- 0.32751 0.33056 0.33161 0.34078 0.34089 Eigenvalues --- 0.36256 0.37655 0.40990 0.42186 0.43909 Eigenvalues --- 0.55726 0.96257 0.993261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D87 D86 D29 1 0.26045 0.23099 -0.22756 -0.22562 0.22496 D37 D7 D78 D35 D94 1 -0.20306 0.19543 0.18112 -0.18094 0.17642 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07365 -0.05163 -0.05262 -0.01445 2 R2 0.00859 -0.01053 -0.00825 0.00932 3 R3 0.00436 0.00047 -0.00965 0.01351 4 R4 0.10364 0.26045 0.00873 0.01529 5 R5 -0.05256 0.02728 -0.00294 0.01725 6 R6 -0.00179 0.00057 0.00897 0.01916 7 R7 0.06083 -0.04793 0.00924 0.02014 8 R8 -0.00117 0.00003 -0.01506 0.02161 9 R9 0.00725 0.00103 0.00877 0.02619 10 R10 0.00409 -0.00196 0.00931 0.03019 11 R11 0.10717 0.23099 -0.00265 0.03135 12 R12 -0.01457 0.01380 0.02286 0.03341 13 R13 0.00023 -0.00197 0.01172 0.03516 14 R14 -0.00117 0.00356 0.01080 0.03698 15 R15 -0.00383 0.00359 -0.00156 0.03893 16 R16 0.01621 0.06430 -0.02766 0.04412 17 R17 0.68375 0.05063 -0.01583 0.04764 18 R18 0.02252 0.06370 0.00063 0.05256 19 R19 0.00100 0.00867 0.00348 0.05716 20 R20 0.05619 -0.03822 -0.01133 0.06777 21 R21 0.00872 -0.00931 -0.00254 0.06992 22 R22 0.00985 0.00127 -0.00569 0.07686 23 R23 0.00774 -0.01011 -0.00494 0.07851 24 R24 0.02429 -0.01128 0.02159 0.08524 25 R25 0.00581 0.02152 0.02607 0.08777 26 R26 0.00282 0.00369 -0.02444 0.09823 27 A1 -0.02468 0.04804 0.00190 0.10009 28 A2 -0.01211 0.00151 -0.02791 0.11158 29 A3 0.06783 -0.12881 0.02183 0.11713 30 A4 -0.00625 0.01991 0.02895 0.13034 31 A5 0.06737 -0.02436 0.01093 0.14619 32 A6 -0.04366 0.00066 0.05904 0.15279 33 A7 -0.00892 0.00019 0.01783 0.15695 34 A8 -0.01516 0.00980 0.03843 0.16146 35 A9 0.02265 -0.00674 0.01920 0.16979 36 A10 -0.01447 0.01410 -0.00205 0.18006 37 A11 0.02123 -0.01015 0.04625 0.20056 38 A12 -0.00916 0.00478 -0.00378 0.20870 39 A13 -0.01589 0.04726 0.02078 0.23023 40 A14 -0.01333 -0.02113 0.01509 0.24958 41 A15 0.07826 -0.12993 0.01260 0.25058 42 A16 -0.00996 0.02201 -0.01469 0.26614 43 A17 0.05708 -0.00917 0.01783 0.27514 44 A18 -0.01463 -0.01087 -0.01542 0.29866 45 A19 -0.01581 0.00682 -0.00311 0.31002 46 A20 0.00367 0.01444 0.00145 0.31301 47 A21 0.00569 -0.00006 -0.00025 0.31396 48 A22 -0.00036 -0.00847 0.00219 0.31443 49 A23 0.01064 0.01387 -0.01871 0.32367 50 A24 -0.00277 -0.02876 0.00042 0.32686 51 A25 0.00289 -0.00355 -0.00568 0.32751 52 A26 -0.01308 -0.00449 -0.00023 0.33056 53 A27 0.01831 0.04359 -0.00814 0.33161 54 A28 0.01655 -0.01182 0.00004 0.34078 55 A29 -0.02204 -0.00311 -0.00101 0.34089 56 A30 -0.00325 -0.01800 -0.02950 0.36256 57 A31 0.00026 -0.05255 -0.00133 0.37655 58 A32 -0.00123 -0.00235 -0.00886 0.40990 59 A33 -0.01832 -0.03655 0.00968 0.42186 60 A34 0.03339 -0.09809 0.01720 0.43909 61 A35 0.12845 0.03266 0.05194 0.55726 62 A36 -0.02081 0.05084 0.00377 0.96257 63 A37 -0.00737 0.00641 0.00854 0.99326 64 A38 -0.01935 -0.01716 0.000001000.00000 65 A39 -0.03315 0.01004 0.000001000.00000 66 A40 0.03749 -0.10444 0.000001000.00000 67 A41 0.11930 -0.06221 0.000001000.00000 68 A42 -0.01774 0.02372 0.000001000.00000 69 A43 -0.01210 0.02488 0.000001000.00000 70 A44 0.00293 -0.01201 0.000001000.00000 71 A45 0.15795 -0.05322 0.000001000.00000 72 A46 -0.16087 0.06325 0.000001000.00000 73 A47 0.08676 -0.02329 0.000001000.00000 74 A48 0.00458 -0.02791 0.000001000.00000 75 A49 -0.01695 0.02566 0.000001000.00000 76 A50 -0.00270 0.00286 0.000001000.00000 77 A51 0.01375 -0.01245 0.000001000.00000 78 A52 -0.00586 0.00869 0.000001000.00000 79 A53 -0.00779 0.00377 0.000001000.00000 80 D1 0.12675 -0.16576 0.000001000.00000 81 D2 0.12096 -0.14769 0.000001000.00000 82 D3 0.00542 0.03169 0.000001000.00000 83 D4 -0.00037 0.04975 0.000001000.00000 84 D5 -0.01020 -0.03549 0.000001000.00000 85 D6 -0.01598 -0.01742 0.000001000.00000 86 D7 -0.14393 0.19543 0.000001000.00000 87 D8 -0.12957 0.17166 0.000001000.00000 88 D9 -0.12965 0.17504 0.000001000.00000 89 D10 -0.02661 0.01045 0.000001000.00000 90 D11 -0.01225 -0.01332 0.000001000.00000 91 D12 -0.01234 -0.00994 0.000001000.00000 92 D13 -0.00847 0.01620 0.000001000.00000 93 D14 0.00589 -0.00757 0.000001000.00000 94 D15 0.00581 -0.00419 0.000001000.00000 95 D16 -0.01119 0.05611 0.000001000.00000 96 D17 -0.00167 0.06604 0.000001000.00000 97 D18 0.01690 0.06041 0.000001000.00000 98 D19 0.01592 0.00796 0.000001000.00000 99 D20 0.02543 0.01789 0.000001000.00000 100 D21 0.04400 0.01226 0.000001000.00000 101 D22 -0.00012 -0.00220 0.000001000.00000 102 D23 0.00940 0.00774 0.000001000.00000 103 D24 0.02797 0.00211 0.000001000.00000 104 D25 0.02768 -0.05409 0.000001000.00000 105 D26 0.00272 0.03470 0.000001000.00000 106 D27 0.03777 -0.07384 0.000001000.00000 107 D28 0.01281 0.01495 0.000001000.00000 108 D29 -0.14602 0.22496 0.000001000.00000 109 D30 0.00094 0.04303 0.000001000.00000 110 D31 -0.02679 0.12879 0.000001000.00000 111 D32 -0.12305 0.13703 0.000001000.00000 112 D33 0.02391 -0.04490 0.000001000.00000 113 D34 -0.00382 0.04086 0.000001000.00000 114 D35 0.11753 -0.18094 0.000001000.00000 115 D36 0.10840 -0.17623 0.000001000.00000 116 D37 0.11020 -0.20306 0.000001000.00000 117 D38 -0.02193 -0.01674 0.000001000.00000 118 D39 -0.03107 -0.01204 0.000001000.00000 119 D40 -0.02927 -0.03887 0.000001000.00000 120 D41 -0.01146 -0.02626 0.000001000.00000 121 D42 -0.02059 -0.02156 0.000001000.00000 122 D43 -0.01879 -0.04838 0.000001000.00000 123 D44 0.00411 -0.00606 0.000001000.00000 124 D45 -0.00958 0.01613 0.000001000.00000 125 D46 -0.03319 -0.01499 0.000001000.00000 126 D47 -0.00186 0.02287 0.000001000.00000 127 D48 -0.01555 0.04506 0.000001000.00000 128 D49 -0.03915 0.01394 0.000001000.00000 129 D50 0.00288 0.03965 0.000001000.00000 130 D51 -0.01081 0.06184 0.000001000.00000 131 D52 -0.03442 0.03072 0.000001000.00000 132 D53 0.02665 -0.02243 0.000001000.00000 133 D54 0.02784 -0.00252 0.000001000.00000 134 D55 0.03697 0.02562 0.000001000.00000 135 D56 0.03277 -0.03924 0.000001000.00000 136 D57 0.03396 -0.01933 0.000001000.00000 137 D58 0.04309 0.00881 0.000001000.00000 138 D59 0.03059 -0.00706 0.000001000.00000 139 D60 0.03178 0.01285 0.000001000.00000 140 D61 0.04091 0.04099 0.000001000.00000 141 D62 0.02810 -0.00130 0.000001000.00000 142 D63 0.02818 -0.01743 0.000001000.00000 143 D64 0.01972 0.00411 0.000001000.00000 144 D65 -0.00962 0.01419 0.000001000.00000 145 D66 -0.08819 0.07104 0.000001000.00000 146 D67 -0.04726 0.04617 0.000001000.00000 147 D68 0.15284 -0.12911 0.000001000.00000 148 D69 0.01975 -0.06800 0.000001000.00000 149 D70 -0.03793 -0.06589 0.000001000.00000 150 D71 -0.00610 0.10462 0.000001000.00000 151 D72 0.01295 0.10621 0.000001000.00000 152 D73 0.00183 -0.02180 0.000001000.00000 153 D74 0.01687 -0.14442 0.000001000.00000 154 D75 -0.11514 0.03429 0.000001000.00000 155 D76 -0.01989 0.12503 0.000001000.00000 156 D77 -0.00485 0.00242 0.000001000.00000 157 D78 -0.13686 0.18112 0.000001000.00000 158 D79 0.13537 0.00284 0.000001000.00000 159 D80 0.15042 -0.11978 0.000001000.00000 160 D81 0.01840 0.05893 0.000001000.00000 161 D82 0.01901 -0.12778 0.000001000.00000 162 D83 -0.00412 -0.12971 0.000001000.00000 163 D84 -0.00841 -0.10262 0.000001000.00000 164 D85 -0.03153 -0.10455 0.000001000.00000 165 D86 0.12827 -0.22562 0.000001000.00000 166 D87 0.10515 -0.22756 0.000001000.00000 167 D88 -0.02467 0.00938 0.000001000.00000 168 D89 0.04670 0.00377 0.000001000.00000 169 D90 0.10504 -0.04327 0.000001000.00000 170 D91 -0.02327 0.00335 0.000001000.00000 171 D92 0.04810 -0.00226 0.000001000.00000 172 D93 -0.02201 0.12980 0.000001000.00000 173 D94 -0.15033 0.17642 0.000001000.00000 174 D95 -0.07896 0.17081 0.000001000.00000 RFO step: Lambda0=4.588729201D-02 Lambda=-8.70380259D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.03098418 RMS(Int)= 0.00058722 Iteration 2 RMS(Cart)= 0.00059930 RMS(Int)= 0.00021659 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00021659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71772 0.01244 0.00000 -0.01301 -0.01292 2.70480 R2 2.84137 -0.00444 0.00000 -0.02110 -0.02159 2.81978 R3 2.08687 0.00137 0.00000 0.00094 0.00094 2.08781 R4 3.60449 0.04871 0.00000 0.18406 0.18417 3.78866 R5 2.56623 -0.00198 0.00000 0.01508 0.01507 2.58130 R6 2.07442 0.00010 0.00000 0.00101 0.00101 2.07543 R7 2.72652 0.00877 0.00000 -0.01562 -0.01572 2.71080 R8 2.07771 -0.00016 0.00000 0.00044 0.00044 2.07815 R9 2.83845 0.00133 0.00000 -0.00904 -0.00931 2.82914 R10 2.08547 0.00118 0.00000 -0.00034 -0.00034 2.08512 R11 3.59210 0.04509 0.00000 0.15162 0.15168 3.74377 R12 2.83703 0.00279 0.00000 0.00886 0.00858 2.84561 R13 2.12665 0.00077 0.00000 0.00239 0.00239 2.12904 R14 2.12775 0.00054 0.00000 0.00215 0.00215 2.12990 R15 2.10640 0.00029 0.00000 0.00084 0.00084 2.10724 R16 2.34242 -0.01463 0.00000 -0.04145 -0.04176 2.30066 R17 2.75305 0.07740 0.00000 0.14022 0.14051 2.89356 R18 2.80156 -0.01061 0.00000 -0.01031 -0.01024 2.79132 R19 2.62054 0.00262 0.00000 0.00581 0.00590 2.62644 R20 2.79966 0.00065 0.00000 -0.02395 -0.02376 2.77590 R21 2.08054 0.00087 0.00000 -0.00493 -0.00493 2.07561 R22 2.80401 0.00328 0.00000 -0.00407 -0.00407 2.79994 R23 2.07537 0.00031 0.00000 -0.00726 -0.00726 2.06812 R24 2.81772 0.00247 0.00000 -0.01334 -0.01287 2.80485 R25 2.32664 -0.01197 0.00000 -0.01232 -0.01232 2.31432 R26 2.31090 0.00334 0.00000 0.00293 0.00293 2.31383 A1 2.21710 -0.00620 0.00000 0.00696 0.00652 2.22362 A2 2.03866 -0.00210 0.00000 -0.00399 -0.00458 2.03408 A3 1.51052 0.01895 0.00000 -0.01711 -0.01696 1.49355 A4 1.95187 0.00185 0.00000 0.01674 0.01645 1.96832 A5 1.61350 0.00186 0.00000 -0.01227 -0.01245 1.60105 A6 1.98578 -0.00810 0.00000 -0.01799 -0.01780 1.96798 A7 2.03486 0.00042 0.00000 0.00271 0.00251 2.03737 A8 2.12709 -0.00476 0.00000 -0.01080 -0.01069 2.11640 A9 2.10489 0.00379 0.00000 0.00770 0.00779 2.11268 A10 2.05415 -0.00217 0.00000 0.00104 0.00066 2.05482 A11 2.11049 0.00403 0.00000 0.00712 0.00730 2.11779 A12 2.11309 -0.00271 0.00000 -0.00752 -0.00735 2.10574 A13 2.15152 -0.00558 0.00000 0.01052 0.01040 2.16192 A14 2.09676 -0.00224 0.00000 -0.01669 -0.01675 2.08000 A15 1.44440 0.02180 0.00000 -0.00804 -0.00803 1.43637 A16 1.99154 0.00114 0.00000 0.01362 0.01349 2.00503 A17 1.76314 0.00133 0.00000 -0.00840 -0.00851 1.75463 A18 1.79213 -0.00316 0.00000 -0.00881 -0.00869 1.78344 A19 1.98519 -0.00179 0.00000 -0.00020 -0.00056 1.98462 A20 1.94037 -0.00052 0.00000 0.00102 0.00104 1.94140 A21 1.86353 0.00041 0.00000 -0.00222 -0.00204 1.86149 A22 1.87525 0.00099 0.00000 0.00212 0.00218 1.87742 A23 1.95125 0.00130 0.00000 0.00922 0.00938 1.96063 A24 1.84391 -0.00031 0.00000 -0.01066 -0.01072 1.83319 A25 1.93639 0.00236 0.00000 0.00600 0.00606 1.94246 A26 1.98980 -0.00280 0.00000 -0.00444 -0.00431 1.98550 A27 1.93419 0.00058 0.00000 0.02314 0.02286 1.95706 A28 1.98909 0.00328 0.00000 0.00832 0.00820 1.99729 A29 1.82066 -0.00382 0.00000 -0.01523 -0.01534 1.80532 A30 1.77929 -0.00001 0.00000 -0.01961 -0.01940 1.75989 A31 2.02010 0.02112 0.00000 0.02249 0.02237 2.04248 A32 1.89162 -0.00050 0.00000 -0.00659 -0.00720 1.88441 A33 1.87061 -0.00192 0.00000 -0.01247 -0.01218 1.85843 A34 1.43437 0.00865 0.00000 -0.02747 -0.02735 1.40702 A35 1.74001 0.01400 0.00000 0.02513 0.02520 1.76521 A36 2.27522 -0.00405 0.00000 0.01494 0.01452 2.28974 A37 1.85946 -0.00210 0.00000 -0.00210 -0.00227 1.85719 A38 2.09496 -0.00091 0.00000 -0.00577 -0.00547 2.08950 A39 1.91421 -0.00637 0.00000 -0.00875 -0.00858 1.90562 A40 1.43522 0.00926 0.00000 -0.03047 -0.03070 1.40451 A41 1.58324 0.01424 0.00000 -0.00439 -0.00406 1.57918 A42 2.24625 -0.00328 0.00000 0.00637 0.00584 2.25209 A43 1.85373 -0.00170 0.00000 0.00577 0.00537 1.85910 A44 2.16115 0.00112 0.00000 -0.00165 -0.00200 2.15915 A45 1.27322 0.02438 0.00000 0.00732 0.00725 1.28047 A46 1.84917 -0.02820 0.00000 -0.02487 -0.02430 1.82487 A47 1.72572 0.00988 0.00000 0.01231 0.01214 1.73786 A48 1.88049 0.00376 0.00000 0.00181 0.00173 1.88222 A49 2.06365 -0.00956 0.00000 -0.01460 -0.01448 2.04917 A50 2.31040 0.00491 0.00000 0.01292 0.01286 2.32326 A51 1.92949 0.00014 0.00000 -0.00387 -0.00439 1.92509 A52 2.03929 -0.00150 0.00000 0.00118 0.00129 2.04058 A53 2.31439 0.00137 0.00000 0.00282 0.00293 2.31732 D1 0.46785 0.01857 0.00000 -0.04218 -0.04223 0.42562 D2 -2.86606 0.01583 0.00000 -0.04351 -0.04356 -2.90961 D3 -3.11748 0.00113 0.00000 0.01660 0.01640 -3.10108 D4 -0.16821 -0.00162 0.00000 0.01527 0.01508 -0.15313 D5 -1.11099 0.00162 0.00000 -0.01351 -0.01320 -1.12419 D6 1.83829 -0.00113 0.00000 -0.01484 -0.01452 1.82377 D7 -0.15513 -0.02179 0.00000 0.03791 0.03799 -0.11714 D8 2.11882 -0.01751 0.00000 0.05115 0.05127 2.17009 D9 -2.16914 -0.01887 0.00000 0.03903 0.03919 -2.12996 D10 -2.87120 -0.00434 0.00000 -0.01418 -0.01446 -2.88566 D11 -0.59725 -0.00006 0.00000 -0.00094 -0.00118 -0.59843 D12 1.39797 -0.00142 0.00000 -0.01306 -0.01326 1.38471 D13 1.37236 0.00328 0.00000 0.00730 0.00718 1.37954 D14 -2.63688 0.00757 0.00000 0.02054 0.02047 -2.61641 D15 -0.64166 0.00620 0.00000 0.00842 0.00838 -0.63328 D16 1.11045 -0.00682 0.00000 0.00906 0.00910 1.11954 D17 -1.13087 -0.00585 0.00000 0.01383 0.01372 -1.11715 D18 2.98694 -0.00405 0.00000 0.01246 0.01226 2.99920 D19 -1.10549 -0.00068 0.00000 0.00169 0.00172 -1.10377 D20 2.93638 0.00029 0.00000 0.00646 0.00635 2.94273 D21 0.77101 0.00209 0.00000 0.00509 0.00488 0.77589 D22 -3.11592 -0.00164 0.00000 -0.00629 -0.00613 -3.12205 D23 0.92595 -0.00067 0.00000 -0.00152 -0.00151 0.92444 D24 -1.23942 0.00114 0.00000 -0.00289 -0.00297 -1.24240 D25 -0.21085 0.00655 0.00000 0.00011 0.00018 -0.21067 D26 2.81991 -0.00232 0.00000 0.00606 0.00610 2.82601 D27 3.12046 0.01026 0.00000 0.00360 0.00366 3.12412 D28 -0.13197 0.00139 0.00000 0.00954 0.00959 -0.12239 D29 -0.31565 -0.02612 0.00000 0.03851 0.03852 -0.27713 D30 -3.12648 -0.00155 0.00000 0.00858 0.00874 -3.11774 D31 1.40277 -0.01031 0.00000 0.02295 0.02266 1.42543 D32 2.93695 -0.01769 0.00000 0.03158 0.03166 2.96861 D33 0.12612 0.00688 0.00000 0.00164 0.00188 0.12800 D34 -1.62781 -0.00187 0.00000 0.01602 0.01581 -1.61200 D35 0.60991 0.02086 0.00000 -0.04099 -0.04104 0.56886 D36 2.72941 0.02048 0.00000 -0.03759 -0.03782 2.69159 D37 -1.55078 0.02008 0.00000 -0.05098 -0.05115 -1.60193 D38 -2.84447 -0.00286 0.00000 -0.01790 -0.01761 -2.86208 D39 -0.72496 -0.00325 0.00000 -0.01450 -0.01438 -0.73934 D40 1.27803 -0.00365 0.00000 -0.02789 -0.02771 1.25032 D41 -0.93507 -0.00538 0.00000 -0.02767 -0.02747 -0.96254 D42 1.18443 -0.00576 0.00000 -0.02427 -0.02424 1.16019 D43 -3.09576 -0.00616 0.00000 -0.03766 -0.03757 -3.13334 D44 -1.07541 0.00306 0.00000 0.00356 0.00351 -1.07190 D45 1.19216 0.00115 0.00000 0.01033 0.01068 1.20284 D46 -3.00923 0.00039 0.00000 -0.00035 -0.00014 -3.00937 D47 1.06426 0.00060 0.00000 0.01331 0.01325 1.07750 D48 -2.95136 -0.00131 0.00000 0.02007 0.02042 -2.93094 D49 -0.86956 -0.00207 0.00000 0.00940 0.00959 -0.85997 D50 3.12472 0.00123 0.00000 0.02201 0.02187 -3.13659 D51 -0.89089 -0.00068 0.00000 0.02878 0.02904 -0.86185 D52 1.19091 -0.00144 0.00000 0.01810 0.01822 1.20912 D53 -0.34245 0.00226 0.00000 0.00219 0.00225 -0.34020 D54 -2.61677 0.00116 0.00000 -0.00434 -0.00457 -2.62134 D55 1.74101 0.00191 0.00000 0.02379 0.02342 1.76443 D56 -2.49783 0.00339 0.00000 -0.00054 -0.00031 -2.49813 D57 1.51104 0.00229 0.00000 -0.00708 -0.00712 1.50391 D58 -0.41437 0.00304 0.00000 0.02105 0.02087 -0.39350 D59 1.76988 0.00247 0.00000 0.00607 0.00626 1.77613 D60 -0.50445 0.00138 0.00000 -0.00046 -0.00056 -0.50500 D61 -2.42985 0.00213 0.00000 0.02767 0.02743 -2.40242 D62 0.26736 0.00548 0.00000 0.01097 0.01065 0.27801 D63 -1.81759 0.00461 0.00000 0.00096 0.00091 -1.81668 D64 2.39131 0.00247 0.00000 0.00562 0.00515 2.39646 D65 2.22249 0.00479 0.00000 0.01888 0.01843 2.24092 D66 0.40532 -0.01142 0.00000 0.00928 0.00921 0.41453 D67 -2.01977 -0.00735 0.00000 0.00049 0.00039 -2.01938 D68 -1.76338 0.02411 0.00000 -0.01831 -0.01892 -1.78230 D69 0.01249 -0.00082 0.00000 -0.04365 -0.04361 -0.03112 D70 2.93051 -0.00328 0.00000 -0.04098 -0.04100 2.88951 D71 0.07178 0.00243 0.00000 0.05809 0.05792 0.12970 D72 -3.07477 0.00469 0.00000 0.08124 0.08122 -2.99355 D73 -0.03174 0.00109 0.00000 -0.00603 -0.00583 -0.03756 D74 1.64179 0.00684 0.00000 -0.05189 -0.05204 1.58975 D75 -1.72053 -0.01196 0.00000 -0.00048 -0.00051 -1.72105 D76 -1.67851 -0.00751 0.00000 0.03679 0.03718 -1.64133 D77 -0.00499 -0.00176 0.00000 -0.00907 -0.00903 -0.01402 D78 2.91588 -0.02056 0.00000 0.04233 0.04249 2.95837 D79 1.81835 0.01515 0.00000 0.01629 0.01658 1.83494 D80 -2.79131 0.02089 0.00000 -0.02956 -0.02963 -2.82094 D81 0.12956 0.00210 0.00000 0.02184 0.02189 0.15145 D82 1.81435 -0.00030 0.00000 -0.05492 -0.05461 1.75975 D83 -1.32123 -0.00302 0.00000 -0.08297 -0.08290 -1.40413 D84 -0.12824 -0.00297 0.00000 -0.05044 -0.05043 -0.17867 D85 3.01936 -0.00570 0.00000 -0.07849 -0.07872 2.94064 D86 -2.95868 0.01760 0.00000 -0.07336 -0.07299 -3.03167 D87 0.18892 0.01488 0.00000 -0.10142 -0.10128 0.08764 D88 -2.02284 0.00128 0.00000 0.02139 0.02130 -2.00154 D89 1.38635 0.00688 0.00000 0.02354 0.02350 1.40985 D90 1.25014 0.01848 0.00000 0.01328 0.01331 1.26345 D91 -0.08989 -0.00111 0.00000 0.01154 0.01166 -0.07824 D92 -2.96389 0.00449 0.00000 0.01370 0.01386 -2.95003 D93 -2.09861 0.00017 0.00000 0.06274 0.06257 -2.03604 D94 2.84454 -0.01942 0.00000 0.06100 0.06092 2.90546 D95 -0.02945 -0.01383 0.00000 0.06315 0.06312 0.03366 Item Value Threshold Converged? Maximum Force 0.077399 0.000450 NO RMS Force 0.011628 0.000300 NO Maximum Displacement 0.210556 0.001800 NO RMS Displacement 0.031118 0.001200 NO Predicted change in Energy=-1.333667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642221 -4.554540 3.209594 2 6 0 -1.276900 -5.833640 3.110821 3 6 0 -2.502728 -5.866496 2.509053 4 6 0 -3.163069 -4.615539 2.270662 5 6 0 -2.773418 -3.327922 2.927600 6 6 0 -1.298796 -3.214591 3.210757 7 1 0 0.366024 -4.537194 3.661004 8 1 0 -0.730369 -6.759796 3.333844 9 1 0 -2.927799 -6.806390 2.127908 10 1 0 -4.164159 -4.615600 1.806650 11 1 0 -3.067508 -2.442369 2.296235 12 1 0 -1.046457 -2.591387 4.100363 13 1 0 -0.891632 -2.503549 2.310293 14 1 0 -3.397033 -3.240522 3.862379 15 8 0 -1.182960 -2.374158 0.541145 16 6 0 -1.969443 -4.591201 0.689681 17 6 0 -0.594147 -4.596777 1.205744 18 1 0 -2.636021 -5.414064 0.398163 19 1 0 0.057966 -5.449012 1.420586 20 6 0 -0.126090 -3.188586 1.174834 21 8 0 0.972032 -2.668033 1.326521 22 6 0 -2.214765 -3.226751 0.166775 23 8 0 -3.108813 -2.747311 -0.518813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431318 0.000000 3 C 2.381905 1.365964 0.000000 4 C 2.690722 2.397347 1.434495 0.000000 5 C 2.475098 2.924339 2.587047 1.497114 0.000000 6 C 1.492164 2.621047 2.995737 2.514348 1.505832 7 H 1.104821 2.163949 3.365081 3.793901 3.443300 8 H 2.210512 1.098271 2.149307 3.412656 4.014578 9 H 3.385963 2.153562 1.099709 2.208067 3.572546 10 H 3.791573 3.394223 2.195100 1.103399 2.202000 11 H 3.343277 3.920529 3.476911 2.175420 1.126638 12 H 2.193364 3.397721 3.921649 3.453265 2.213651 13 H 2.253333 3.446562 3.734240 3.101854 2.145175 14 H 3.121179 3.432793 3.086586 2.116358 1.127096 15 O 3.488135 4.310462 4.220293 3.454830 3.022315 16 C 2.848302 2.808058 2.284925 1.981120 2.692680 17 C 2.004872 2.371772 2.636945 2.780964 3.053523 18 H 3.552205 3.062967 2.162942 2.102778 3.281603 19 H 2.119172 2.187853 2.813575 3.434002 3.845367 20 C 2.504489 3.474007 3.820961 3.529911 3.178041 21 O 3.116197 4.273464 4.868521 4.667252 4.126415 22 C 3.673508 4.042631 3.540824 2.693390 2.818595 23 O 4.821946 5.104466 4.389149 3.357736 3.511034 6 7 8 9 10 6 C 0.000000 7 H 2.173391 0.000000 8 H 3.592595 2.499814 0.000000 9 H 4.089895 4.283563 2.507021 0.000000 10 H 3.484917 4.895645 4.326756 2.536012 0.000000 11 H 2.135654 4.247355 5.017870 4.369500 2.482996 12 H 1.115104 2.444240 4.250070 5.019590 4.367908 13 H 1.217456 2.746240 4.380560 4.763789 3.927321 14 H 2.197244 3.985286 4.446992 3.992992 2.589468 15 O 2.801174 4.100195 5.218987 5.020654 3.938669 16 C 2.949686 3.779694 3.637266 2.809627 2.462721 17 C 2.535162 2.637003 3.037436 3.343458 3.620280 18 H 3.812681 4.519658 3.749763 2.239581 2.226340 19 H 3.168304 2.438398 2.449527 3.355231 4.320875 20 C 2.349658 2.870882 4.216636 4.674017 4.329153 21 O 3.000955 3.051363 4.865186 5.742552 5.513983 22 C 3.178832 4.537330 4.971535 4.143462 2.901418 23 O 4.171834 5.722678 6.049793 4.849126 3.164180 11 12 13 14 15 11 H 0.000000 12 H 2.713250 0.000000 13 H 2.176781 1.798899 0.000000 14 H 1.788418 2.450146 3.037949 0.000000 15 O 2.576144 3.568453 1.797637 4.084520 0.000000 16 C 2.899007 4.060038 2.854181 3.732071 2.357096 17 C 3.456611 3.550351 2.385399 4.093080 2.393414 18 H 3.552440 4.919401 3.894899 4.159834 3.372367 19 H 4.424392 4.070255 3.220103 4.772504 3.430458 20 C 3.235169 3.124490 1.531207 4.233752 1.477101 21 O 4.160427 3.431380 2.113789 5.083999 2.312395 22 C 2.424258 4.152317 2.620758 3.880133 1.389853 23 O 2.831818 5.061067 3.602658 4.418276 2.229723 16 17 18 19 20 16 C 0.000000 17 C 1.468942 0.000000 18 H 1.098368 2.342945 0.000000 19 H 2.319580 1.094401 2.881690 0.000000 20 C 2.366570 1.484263 3.443214 2.281183 0.000000 21 O 3.571613 2.487480 4.628238 2.928857 1.224687 22 C 1.481667 2.362801 2.239494 3.416985 2.319526 23 O 2.481643 3.566254 2.859362 4.592270 3.458294 21 22 23 21 O 0.000000 22 C 3.436983 0.000000 23 O 4.479379 1.224425 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438723 -1.204201 0.196442 2 6 0 -2.327995 -0.387533 -0.572272 3 6 0 -2.071905 0.954127 -0.587251 4 6 0 -1.120729 1.462749 0.358446 5 6 0 -0.654256 0.704956 1.562400 6 6 0 -0.596774 -0.785419 1.355018 7 1 0 -1.624939 -2.292994 0.174457 8 1 0 -3.058328 -0.832521 -1.261329 9 1 0 -2.499963 1.609553 -1.359612 10 1 0 -0.912721 2.546098 0.382485 11 1 0 0.370705 1.043120 1.885531 12 1 0 -0.771288 -1.386632 2.277810 13 1 0 0.586351 -0.998935 1.163115 14 1 0 -1.338172 0.993331 2.410600 15 8 0 1.902771 -0.204086 0.232120 16 6 0 0.171736 0.818846 -0.997931 17 6 0 -0.031254 -0.631566 -1.111470 18 1 0 -0.269374 1.656763 -1.554466 19 1 0 -0.691798 -1.184327 -1.786637 20 6 0 1.019074 -1.271036 -0.280252 21 8 0 1.404763 -2.427441 -0.162659 22 6 0 1.455361 1.007088 -0.282244 23 8 0 2.165254 1.986338 -0.091620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247214 0.9958969 0.7359668 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.4461308067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.003888 0.014644 0.009830 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.513285696794E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001794409 -0.002692969 -0.005678516 2 6 -0.008865414 0.004864213 0.023702998 3 6 -0.026789910 -0.007261889 0.044555871 4 6 0.023579218 0.002399422 -0.026291760 5 6 -0.017278147 -0.005125194 0.015664105 6 6 -0.011434461 0.010046464 0.007656373 7 1 0.003374964 -0.000780646 -0.005635494 8 1 0.002588786 0.002377147 0.001982027 9 1 -0.004348451 0.000782396 0.004404137 10 1 -0.002187725 -0.001034771 0.003272450 11 1 -0.003772720 -0.002621821 -0.002053102 12 1 -0.004161055 -0.005272149 0.006339931 13 1 -0.018639407 -0.004994211 0.077130572 14 1 0.003602067 0.000287639 0.002382359 15 8 0.025452937 -0.005039408 -0.016871389 16 6 0.005374638 0.012960519 0.012147946 17 6 -0.013342557 0.009560210 0.012030725 18 1 0.018495151 -0.004058161 -0.030250549 19 1 0.009353452 -0.000804905 -0.032679538 20 6 0.020441300 -0.006845611 -0.082390901 21 8 -0.005013457 0.004275212 -0.003175971 22 6 0.001601946 -0.002484116 -0.009118817 23 8 0.000174437 0.001462630 0.002876542 ------------------------------------------------------------------- Cartesian Forces: Max 0.082390901 RMS 0.018532116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061848432 RMS 0.009779582 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 --- -0.03700 0.01022 0.01402 0.01507 0.01712 Eigenvalues --- 0.01905 0.02031 0.02185 0.02600 0.02969 Eigenvalues --- 0.03118 0.03417 0.03535 0.03743 0.03891 Eigenvalues --- 0.04509 0.04743 0.05251 0.05676 0.06854 Eigenvalues --- 0.07127 0.07712 0.07898 0.08605 0.08826 Eigenvalues --- 0.09775 0.10045 0.11274 0.11845 0.12965 Eigenvalues --- 0.14309 0.14753 0.15670 0.16007 0.17019 Eigenvalues --- 0.18083 0.19651 0.20848 0.22784 0.24958 Eigenvalues --- 0.25036 0.26437 0.27498 0.29931 0.31019 Eigenvalues --- 0.31301 0.31396 0.31438 0.32407 0.32686 Eigenvalues --- 0.32755 0.33056 0.33162 0.34078 0.34089 Eigenvalues --- 0.35829 0.37765 0.40929 0.42147 0.43770 Eigenvalues --- 0.55805 0.96234 0.992261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D7 D29 D87 1 0.37171 0.34135 0.21167 0.20575 -0.19958 D86 D9 D1 D78 D37 1 -0.18976 0.18113 -0.17191 0.17117 -0.16697 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06910 -0.09150 -0.02062 -0.03700 2 R2 0.00165 -0.00850 0.00612 0.01022 3 R3 0.00455 -0.00094 -0.00057 0.01402 4 R4 0.13290 0.37171 0.01355 0.01507 5 R5 -0.04993 0.03075 -0.00435 0.01712 6 R6 -0.00161 -0.00179 0.00952 0.01905 7 R7 0.05682 -0.08548 0.00508 0.02031 8 R8 -0.00112 -0.00235 -0.01329 0.02185 9 R9 0.00510 -0.00911 0.00625 0.02600 10 R10 0.00405 -0.00345 0.01058 0.02969 11 R11 0.12996 0.34135 -0.00042 0.03118 12 R12 -0.01358 0.01145 0.00234 0.03417 13 R13 0.00061 -0.00460 -0.01401 0.03535 14 R14 -0.00081 0.00182 0.01636 0.03743 15 R15 -0.00355 0.00881 0.00068 0.03891 16 R16 0.00429 0.04163 -0.03185 0.04509 17 R17 0.70078 0.10280 -0.01965 0.04743 18 R18 0.01968 0.03576 0.00274 0.05251 19 R19 0.00301 0.00368 0.00489 0.05676 20 R20 0.05256 -0.09498 -0.01213 0.06854 21 R21 0.00779 -0.01367 -0.00346 0.07127 22 R22 0.00923 0.00400 -0.00897 0.07712 23 R23 0.00644 -0.01287 -0.00177 0.07898 24 R24 0.02307 -0.01463 0.01547 0.08605 25 R25 0.00335 0.02672 0.03099 0.08826 26 R26 0.00325 -0.00311 0.02877 0.09775 27 A1 -0.01942 0.03226 0.00141 0.10045 28 A2 -0.01172 0.00533 -0.03166 0.11274 29 A3 0.06316 -0.11714 0.02233 0.11845 30 A4 -0.00269 0.02194 0.04128 0.12965 31 A5 0.06292 -0.03383 0.05865 0.14309 32 A6 -0.04468 -0.00208 0.01138 0.14753 33 A7 -0.00845 0.00955 0.00868 0.15670 34 A8 -0.01673 0.01004 0.01522 0.16007 35 A9 0.02376 -0.01534 0.01128 0.17019 36 A10 -0.01291 0.01559 0.00001 0.18083 37 A11 0.02178 -0.01853 0.03432 0.19651 38 A12 -0.01097 0.01021 -0.00761 0.20848 39 A13 -0.01124 0.03255 0.01555 0.22784 40 A14 -0.01584 -0.00588 0.01159 0.24958 41 A15 0.07562 -0.11582 0.00866 0.25036 42 A16 -0.00711 0.01592 -0.01105 0.26437 43 A17 0.05332 -0.00988 0.01274 0.27498 44 A18 -0.01448 -0.01969 -0.00898 0.29931 45 A19 -0.01550 0.00463 -0.00198 0.31019 46 A20 0.00294 0.01247 0.00083 0.31301 47 A21 0.00593 0.00159 -0.00046 0.31396 48 A22 0.00036 -0.00664 0.00231 0.31438 49 A23 0.01171 0.00695 -0.01186 0.32407 50 A24 -0.00444 -0.02053 0.00031 0.32686 51 A25 0.00522 -0.00650 -0.00381 0.32755 52 A26 -0.01415 -0.01348 -0.00006 0.33056 53 A27 0.01987 0.04325 -0.00560 0.33162 54 A28 0.01702 -0.02390 0.00002 0.34078 55 A29 -0.02346 0.00616 -0.00102 0.34089 56 A30 -0.00530 0.00122 -0.02537 0.35829 57 A31 -0.00059 -0.02111 -0.00094 0.37765 58 A32 -0.00280 -0.01247 -0.00833 0.40929 59 A33 -0.01903 -0.03363 0.00766 0.42147 60 A34 0.02815 -0.08732 0.01408 0.43770 61 A35 0.13177 0.01473 0.02857 0.55805 62 A36 -0.01735 0.03960 -0.00098 0.96234 63 A37 -0.00802 0.00872 0.01060 0.99226 64 A38 -0.01774 -0.00981 0.000001000.00000 65 A39 -0.03176 0.00388 0.000001000.00000 66 A40 0.02954 -0.08914 0.000001000.00000 67 A41 0.11971 -0.06725 0.000001000.00000 68 A42 -0.01578 0.01923 0.000001000.00000 69 A43 -0.01168 0.02868 0.000001000.00000 70 A44 0.00818 -0.02131 0.000001000.00000 71 A45 0.15439 -0.04658 0.000001000.00000 72 A46 -0.15973 0.04555 0.000001000.00000 73 A47 0.08792 -0.02400 0.000001000.00000 74 A48 0.00578 -0.02285 0.000001000.00000 75 A49 -0.02010 0.01576 0.000001000.00000 76 A50 -0.00007 0.01042 0.000001000.00000 77 A51 0.01345 -0.01381 0.000001000.00000 78 A52 -0.00627 0.00345 0.000001000.00000 79 A53 -0.00768 0.01019 0.000001000.00000 80 D1 0.11904 -0.17191 0.000001000.00000 81 D2 0.11362 -0.14936 0.000001000.00000 82 D3 0.00898 0.02502 0.000001000.00000 83 D4 0.00355 0.04757 0.000001000.00000 84 D5 -0.01060 -0.03642 0.000001000.00000 85 D6 -0.01602 -0.01387 0.000001000.00000 86 D7 -0.13792 0.21167 0.000001000.00000 87 D8 -0.12175 0.15970 0.000001000.00000 88 D9 -0.12437 0.18113 0.000001000.00000 89 D10 -0.02979 0.02407 0.000001000.00000 90 D11 -0.01362 -0.02790 0.000001000.00000 91 D12 -0.01624 -0.00647 0.000001000.00000 92 D13 -0.00978 0.03746 0.000001000.00000 93 D14 0.00639 -0.01451 0.000001000.00000 94 D15 0.00377 0.00693 0.000001000.00000 95 D16 -0.00981 0.04997 0.000001000.00000 96 D17 -0.00035 0.05703 0.000001000.00000 97 D18 0.01798 0.05625 0.000001000.00000 98 D19 0.01567 0.01262 0.000001000.00000 99 D20 0.02514 0.01969 0.000001000.00000 100 D21 0.04347 0.01890 0.000001000.00000 101 D22 -0.00103 0.00501 0.000001000.00000 102 D23 0.00844 0.01207 0.000001000.00000 103 D24 0.02676 0.01129 0.000001000.00000 104 D25 0.02834 -0.04996 0.000001000.00000 105 D26 0.00480 0.02928 0.000001000.00000 106 D27 0.03854 -0.07546 0.000001000.00000 107 D28 0.01500 0.00379 0.000001000.00000 108 D29 -0.13897 0.20575 0.000001000.00000 109 D30 0.00082 0.03071 0.000001000.00000 110 D31 -0.02433 0.11596 0.000001000.00000 111 D32 -0.11767 0.12889 0.000001000.00000 112 D33 0.02212 -0.04615 0.000001000.00000 113 D34 -0.00303 0.03910 0.000001000.00000 114 D35 0.10919 -0.15385 0.000001000.00000 115 D36 0.10062 -0.14979 0.000001000.00000 116 D37 0.10014 -0.16697 0.000001000.00000 117 D38 -0.02653 0.01084 0.000001000.00000 118 D39 -0.03510 0.01490 0.000001000.00000 119 D40 -0.03558 -0.00227 0.000001000.00000 120 D41 -0.01631 -0.01178 0.000001000.00000 121 D42 -0.02488 -0.00772 0.000001000.00000 122 D43 -0.02536 -0.02490 0.000001000.00000 123 D44 0.00372 0.01117 0.000001000.00000 124 D45 -0.00807 0.02970 0.000001000.00000 125 D46 -0.03307 0.00678 0.000001000.00000 126 D47 0.00026 0.02921 0.000001000.00000 127 D48 -0.01153 0.04774 0.000001000.00000 128 D49 -0.03653 0.02482 0.000001000.00000 129 D50 0.00635 0.03642 0.000001000.00000 130 D51 -0.00544 0.05495 0.000001000.00000 131 D52 -0.03044 0.03203 0.000001000.00000 132 D53 0.02788 -0.04682 0.000001000.00000 133 D54 0.02774 0.00007 0.000001000.00000 134 D55 0.04019 0.00489 0.000001000.00000 135 D56 0.03426 -0.06102 0.000001000.00000 136 D57 0.03412 -0.01413 0.000001000.00000 137 D58 0.04657 -0.00931 0.000001000.00000 138 D59 0.03308 -0.03595 0.000001000.00000 139 D60 0.03294 0.01094 0.000001000.00000 140 D61 0.04539 0.01576 0.000001000.00000 141 D62 0.03108 -0.00643 0.000001000.00000 142 D63 0.02895 -0.02451 0.000001000.00000 143 D64 0.02065 -0.00117 0.000001000.00000 144 D65 -0.01106 0.04378 0.000001000.00000 145 D66 -0.08507 0.08786 0.000001000.00000 146 D67 -0.04751 0.06427 0.000001000.00000 147 D68 0.14342 -0.08285 0.000001000.00000 148 D69 0.01180 -0.04082 0.000001000.00000 149 D70 -0.04242 -0.02702 0.000001000.00000 150 D71 0.00360 0.06369 0.000001000.00000 151 D72 0.02722 0.07164 0.000001000.00000 152 D73 0.00169 -0.02763 0.000001000.00000 153 D74 0.00882 -0.13684 0.000001000.00000 154 D75 -0.11615 0.03480 0.000001000.00000 155 D76 -0.01434 0.10874 0.000001000.00000 156 D77 -0.00721 -0.00047 0.000001000.00000 157 D78 -0.13217 0.17117 0.000001000.00000 158 D79 0.13805 -0.02114 0.000001000.00000 159 D80 0.14518 -0.13035 0.000001000.00000 160 D81 0.02021 0.04129 0.000001000.00000 161 D82 0.01241 -0.09505 0.000001000.00000 162 D83 -0.01620 -0.10487 0.000001000.00000 163 D84 -0.01579 -0.06693 0.000001000.00000 164 D85 -0.04440 -0.07675 0.000001000.00000 165 D86 0.11580 -0.18976 0.000001000.00000 166 D87 0.08720 -0.19958 0.000001000.00000 167 D88 -0.02347 0.01191 0.000001000.00000 168 D89 0.04614 -0.00465 0.000001000.00000 169 D90 0.10286 -0.04391 0.000001000.00000 170 D91 -0.01999 -0.00209 0.000001000.00000 171 D92 0.04962 -0.01864 0.000001000.00000 172 D93 -0.01652 0.12081 0.000001000.00000 173 D94 -0.13936 0.16263 0.000001000.00000 174 D95 -0.06976 0.14607 0.000001000.00000 RFO step: Lambda0=9.199953277D-03 Lambda=-8.01186255D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.03032659 RMS(Int)= 0.00048138 Iteration 2 RMS(Cart)= 0.00049857 RMS(Int)= 0.00018874 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00018874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70480 -0.00134 0.00000 -0.02676 -0.02685 2.67795 R2 2.81978 -0.00336 0.00000 -0.01646 -0.01709 2.80269 R3 2.08781 0.00077 0.00000 -0.00008 -0.00008 2.08773 R4 3.78866 0.04766 0.00000 0.17730 0.17735 3.96600 R5 2.58130 0.00056 0.00000 0.01156 0.01142 2.59272 R6 2.07543 -0.00031 0.00000 -0.00036 -0.00036 2.07507 R7 2.71080 -0.00233 0.00000 -0.02752 -0.02756 2.68324 R8 2.07815 -0.00051 0.00000 -0.00077 -0.00077 2.07738 R9 2.82914 -0.00070 0.00000 -0.01356 -0.01377 2.81536 R10 2.08512 0.00061 0.00000 -0.00087 -0.00087 2.08425 R11 3.74377 0.04440 0.00000 0.15226 0.15236 3.89613 R12 2.84561 0.00108 0.00000 0.00455 0.00442 2.85003 R13 2.12904 0.00007 0.00000 0.00102 0.00102 2.13006 R14 2.12990 0.00001 0.00000 0.00031 0.00031 2.13021 R15 2.10724 0.00117 0.00000 0.00294 0.00294 2.11018 R16 2.30066 -0.01488 0.00000 -0.06003 -0.06040 2.24026 R17 2.89356 0.06185 0.00000 0.13711 0.13752 3.03108 R18 2.79132 -0.01352 0.00000 -0.03381 -0.03390 2.75742 R19 2.62644 0.00098 0.00000 0.00110 0.00118 2.62762 R20 2.77590 -0.00994 0.00000 -0.04556 -0.04528 2.73061 R21 2.07561 -0.00016 0.00000 -0.00536 -0.00536 2.07026 R22 2.79994 0.00295 0.00000 -0.00200 -0.00188 2.79807 R23 2.06812 -0.00022 0.00000 -0.00642 -0.00642 2.06170 R24 2.80485 0.00194 0.00000 -0.01143 -0.01091 2.79394 R25 2.31432 -0.00307 0.00000 -0.00993 -0.00993 2.30440 R26 2.31383 -0.00117 0.00000 -0.00189 -0.00189 2.31194 A1 2.22362 -0.00574 0.00000 -0.00796 -0.00787 2.21575 A2 2.03408 -0.00063 0.00000 -0.00044 -0.00047 2.03361 A3 1.49355 0.01579 0.00000 0.01066 0.01081 1.50436 A4 1.96832 0.00197 0.00000 0.01411 0.01396 1.98228 A5 1.60105 0.00003 0.00000 -0.01248 -0.01290 1.58815 A6 1.96798 -0.00619 0.00000 -0.01798 -0.01768 1.95030 A7 2.03737 0.00159 0.00000 0.00789 0.00776 2.04512 A8 2.11640 -0.00390 0.00000 -0.01155 -0.01147 2.10493 A9 2.11268 0.00191 0.00000 0.00309 0.00313 2.11581 A10 2.05482 -0.00065 0.00000 0.00097 0.00091 2.05572 A11 2.11779 0.00191 0.00000 0.00289 0.00284 2.12062 A12 2.10574 -0.00198 0.00000 -0.00552 -0.00556 2.10018 A13 2.16192 -0.00475 0.00000 -0.00363 -0.00354 2.15838 A14 2.08000 -0.00055 0.00000 -0.00452 -0.00456 2.07544 A15 1.43637 0.01782 0.00000 0.02157 0.02173 1.45811 A16 2.00503 0.00043 0.00000 0.00638 0.00633 2.01136 A17 1.75463 0.00011 0.00000 -0.00777 -0.00807 1.74656 A18 1.78344 -0.00189 0.00000 -0.00943 -0.00930 1.77414 A19 1.98462 -0.00181 0.00000 -0.00228 -0.00251 1.98211 A20 1.94140 -0.00090 0.00000 -0.00331 -0.00338 1.93803 A21 1.86149 0.00091 0.00000 -0.00098 -0.00077 1.86072 A22 1.87742 0.00114 0.00000 0.00456 0.00468 1.88211 A23 1.96063 0.00045 0.00000 0.00239 0.00239 1.96302 A24 1.83319 0.00035 0.00000 -0.00037 -0.00042 1.83278 A25 1.94246 0.00222 0.00000 0.00619 0.00635 1.94881 A26 1.98550 -0.00266 0.00000 -0.00720 -0.00712 1.97837 A27 1.95706 -0.00054 0.00000 0.01110 0.01061 1.96766 A28 1.99729 0.00205 0.00000 0.00427 0.00415 2.00144 A29 1.80532 -0.00224 0.00000 -0.00860 -0.00846 1.79687 A30 1.75989 0.00097 0.00000 -0.00644 -0.00623 1.75366 A31 2.04248 0.01912 0.00000 0.04403 0.04391 2.08639 A32 1.88441 -0.00141 0.00000 -0.01080 -0.01094 1.87347 A33 1.85843 -0.00055 0.00000 -0.00318 -0.00302 1.85541 A34 1.40702 0.00791 0.00000 -0.00330 -0.00340 1.40362 A35 1.76521 0.00817 0.00000 0.00507 0.00509 1.77031 A36 2.28974 -0.00392 0.00000 0.00095 0.00098 2.29072 A37 1.85719 -0.00113 0.00000 -0.00151 -0.00155 1.85565 A38 2.08950 -0.00004 0.00000 0.00144 0.00143 2.09093 A39 1.90562 -0.00462 0.00000 -0.01144 -0.01125 1.89438 A40 1.40451 0.00826 0.00000 -0.00480 -0.00510 1.39941 A41 1.57918 0.00985 0.00000 0.00214 0.00243 1.58162 A42 2.25209 -0.00294 0.00000 0.00165 0.00162 2.25371 A43 1.85910 -0.00044 0.00000 0.00343 0.00325 1.86235 A44 2.15915 0.00100 0.00000 -0.00267 -0.00258 2.15657 A45 1.28047 0.01858 0.00000 0.01478 0.01473 1.29520 A46 1.82487 -0.02183 0.00000 -0.03787 -0.03707 1.78780 A47 1.73786 0.00660 0.00000 0.01417 0.01412 1.75198 A48 1.88222 0.00328 0.00000 0.00886 0.00904 1.89126 A49 2.04917 -0.00854 0.00000 -0.02216 -0.02224 2.02693 A50 2.32326 0.00498 0.00000 0.01495 0.01481 2.33808 A51 1.92509 -0.00049 0.00000 -0.00173 -0.00172 1.92338 A52 2.04058 -0.00154 0.00000 -0.00349 -0.00372 2.03685 A53 2.31732 0.00198 0.00000 0.00463 0.00438 2.32170 D1 0.42562 0.01442 0.00000 -0.01491 -0.01494 0.41068 D2 -2.90961 0.01240 0.00000 -0.01770 -0.01780 -2.92741 D3 -3.10108 0.00073 0.00000 0.00679 0.00679 -3.09429 D4 -0.15313 -0.00129 0.00000 0.00400 0.00394 -0.14919 D5 -1.12419 0.00174 0.00000 -0.00807 -0.00764 -1.13182 D6 1.82377 -0.00028 0.00000 -0.01086 -0.01050 1.81327 D7 -0.11714 -0.01753 0.00000 0.00783 0.00787 -0.10927 D8 2.17009 -0.01498 0.00000 0.01312 0.01318 2.18327 D9 -2.12996 -0.01580 0.00000 0.00770 0.00769 -2.12227 D10 -2.88566 -0.00386 0.00000 -0.01072 -0.01083 -2.89649 D11 -0.59843 -0.00131 0.00000 -0.00543 -0.00552 -0.60395 D12 1.38471 -0.00213 0.00000 -0.01085 -0.01101 1.37370 D13 1.37954 0.00253 0.00000 0.01192 0.01190 1.39144 D14 -2.61641 0.00508 0.00000 0.01721 0.01721 -2.59920 D15 -0.63328 0.00426 0.00000 0.01179 0.01172 -0.62156 D16 1.11954 -0.00668 0.00000 -0.00478 -0.00477 1.11478 D17 -1.11715 -0.00585 0.00000 -0.00436 -0.00437 -1.12152 D18 2.99920 -0.00408 0.00000 -0.00172 -0.00178 2.99742 D19 -1.10377 -0.00059 0.00000 0.00249 0.00246 -1.10130 D20 2.94273 0.00024 0.00000 0.00292 0.00286 2.94559 D21 0.77589 0.00201 0.00000 0.00556 0.00545 0.78134 D22 -3.12205 -0.00134 0.00000 -0.00294 -0.00297 -3.12502 D23 0.92444 -0.00051 0.00000 -0.00252 -0.00257 0.92187 D24 -1.24240 0.00126 0.00000 0.00013 0.00002 -1.24238 D25 -0.21067 0.00575 0.00000 0.01435 0.01446 -0.19621 D26 2.82601 -0.00214 0.00000 -0.00396 -0.00402 2.82199 D27 3.12412 0.00845 0.00000 0.01887 0.01905 -3.14001 D28 -0.12239 0.00056 0.00000 0.00056 0.00058 -0.12181 D29 -0.27713 -0.02215 0.00000 -0.01461 -0.01455 -0.29168 D30 -3.11774 -0.00251 0.00000 -0.00847 -0.00856 -3.12630 D31 1.42543 -0.01005 0.00000 -0.00958 -0.00983 1.41560 D32 2.96861 -0.01456 0.00000 0.00304 0.00318 2.97179 D33 0.12800 0.00507 0.00000 0.00918 0.00917 0.13717 D34 -1.61200 -0.00246 0.00000 0.00807 0.00789 -1.60411 D35 0.56886 0.01686 0.00000 0.00528 0.00521 0.57407 D36 2.69159 0.01636 0.00000 0.00709 0.00699 2.69858 D37 -1.60193 0.01682 0.00000 0.00446 0.00438 -1.59755 D38 -2.86208 -0.00212 0.00000 -0.00224 -0.00221 -2.86429 D39 -0.73934 -0.00262 0.00000 -0.00042 -0.00044 -0.73978 D40 1.25032 -0.00216 0.00000 -0.00306 -0.00304 1.24728 D41 -0.96254 -0.00410 0.00000 -0.01519 -0.01524 -0.97779 D42 1.16019 -0.00460 0.00000 -0.01337 -0.01347 1.14672 D43 -3.13334 -0.00414 0.00000 -0.01601 -0.01607 3.13378 D44 -1.07190 0.00346 0.00000 0.01127 0.01118 -1.06073 D45 1.20284 0.00131 0.00000 0.01134 0.01127 1.21411 D46 -3.00937 0.00167 0.00000 0.01196 0.01186 -2.99751 D47 1.07750 0.00100 0.00000 0.01077 0.01077 1.08828 D48 -2.93094 -0.00116 0.00000 0.01084 0.01087 -2.92007 D49 -0.85997 -0.00080 0.00000 0.01146 0.01146 -0.84851 D50 -3.13659 0.00088 0.00000 0.01183 0.01183 -3.12476 D51 -0.86185 -0.00128 0.00000 0.01190 0.01193 -0.84993 D52 1.20912 -0.00092 0.00000 0.01252 0.01251 1.22164 D53 -0.34020 0.00183 0.00000 -0.00357 -0.00356 -0.34376 D54 -2.62134 0.00169 0.00000 -0.00299 -0.00315 -2.62449 D55 1.76443 0.00098 0.00000 0.00765 0.00722 1.77165 D56 -2.49813 0.00336 0.00000 -0.00115 -0.00099 -2.49912 D57 1.50391 0.00322 0.00000 -0.00056 -0.00058 1.50334 D58 -0.39350 0.00251 0.00000 0.01007 0.00979 -0.38371 D59 1.77613 0.00202 0.00000 -0.00475 -0.00463 1.77150 D60 -0.50500 0.00188 0.00000 -0.00416 -0.00422 -0.50922 D61 -2.40242 0.00117 0.00000 0.00647 0.00615 -2.39627 D62 0.27801 0.00559 0.00000 0.00948 0.00928 0.28729 D63 -1.81668 0.00458 0.00000 0.00163 0.00145 -1.81523 D64 2.39646 0.00278 0.00000 0.00242 0.00215 2.39861 D65 2.24092 0.00389 0.00000 0.02603 0.02561 2.26653 D66 0.41453 -0.00838 0.00000 0.00469 0.00482 0.41936 D67 -2.01938 -0.00590 0.00000 -0.00004 -0.00011 -2.01949 D68 -1.78230 0.01862 0.00000 0.02104 0.02018 -1.76213 D69 -0.03112 -0.00066 0.00000 -0.01795 -0.01784 -0.04896 D70 2.88951 -0.00083 0.00000 -0.00905 -0.00914 2.88037 D71 0.12970 0.00089 0.00000 0.01749 0.01729 0.14699 D72 -2.99355 0.00304 0.00000 0.04591 0.04572 -2.94783 D73 -0.03756 0.00126 0.00000 -0.00381 -0.00363 -0.04119 D74 1.58975 0.00737 0.00000 -0.01913 -0.01920 1.57055 D75 -1.72105 -0.00796 0.00000 -0.00364 -0.00374 -1.72479 D76 -1.64133 -0.00781 0.00000 0.00321 0.00338 -1.63795 D77 -0.01402 -0.00169 0.00000 -0.01212 -0.01219 -0.02621 D78 2.95837 -0.01703 0.00000 0.00338 0.00327 2.96164 D79 1.83494 0.00971 0.00000 -0.00002 0.00023 1.83516 D80 -2.82094 0.01583 0.00000 -0.01534 -0.01534 -2.83628 D81 0.15145 0.00050 0.00000 0.00015 0.00011 0.15157 D82 1.75975 0.00117 0.00000 -0.01375 -0.01348 1.74626 D83 -1.40413 -0.00151 0.00000 -0.04841 -0.04837 -1.45250 D84 -0.17867 -0.00107 0.00000 -0.01178 -0.01167 -0.19034 D85 2.94064 -0.00374 0.00000 -0.04643 -0.04655 2.89409 D86 -3.03167 0.01490 0.00000 -0.01454 -0.01438 -3.04605 D87 0.08764 0.01223 0.00000 -0.04919 -0.04926 0.03838 D88 -2.00154 0.00151 0.00000 0.02082 0.02063 -1.98091 D89 1.40985 0.00424 0.00000 0.01690 0.01672 1.42657 D90 1.26345 0.01432 0.00000 0.01714 0.01684 1.28029 D91 -0.07824 -0.00025 0.00000 0.00989 0.00998 -0.06825 D92 -2.95003 0.00248 0.00000 0.00598 0.00607 -2.94396 D93 -2.03604 -0.00045 0.00000 0.03208 0.03169 -2.00435 D94 2.90546 -0.01503 0.00000 0.02483 0.02483 2.93029 D95 0.03366 -0.01230 0.00000 0.02092 0.02092 0.05458 Item Value Threshold Converged? Maximum Force 0.061848 0.000450 NO RMS Force 0.009780 0.000300 NO Maximum Displacement 0.113251 0.001800 NO RMS Displacement 0.030472 0.001200 NO Predicted change in Energy=-2.604005D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650950 -4.560902 3.243448 2 6 0 -1.284662 -5.824700 3.146345 3 6 0 -2.520070 -5.862132 2.550716 4 6 0 -3.172379 -4.625820 2.301365 5 6 0 -2.784830 -3.341934 2.950227 6 6 0 -1.307579 -3.231101 3.233108 7 1 0 0.362633 -4.549822 3.682831 8 1 0 -0.729322 -6.746715 3.363750 9 1 0 -2.945692 -6.801211 2.169344 10 1 0 -4.172586 -4.634827 1.836636 11 1 0 -3.081402 -2.460747 2.312976 12 1 0 -1.048460 -2.602607 4.118985 13 1 0 -0.920252 -2.535619 2.354655 14 1 0 -3.410302 -3.250898 3.883613 15 8 0 -1.162711 -2.359437 0.527553 16 6 0 -1.944479 -4.578128 0.645838 17 6 0 -0.588784 -4.587126 1.145814 18 1 0 -2.612186 -5.396192 0.354061 19 1 0 0.059736 -5.437448 1.361826 20 6 0 -0.119286 -3.185300 1.126195 21 8 0 0.969584 -2.655184 1.268884 22 6 0 -2.191168 -3.209752 0.136832 23 8 0 -3.063157 -2.727825 -0.573207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417112 0.000000 3 C 2.380480 1.372009 0.000000 4 C 2.692459 2.390560 1.419912 0.000000 5 C 2.474935 2.907420 2.565366 1.489825 0.000000 6 C 1.483118 2.595151 2.976259 2.508160 1.508170 7 H 1.104777 2.150980 3.363603 3.796121 3.449961 8 H 2.190523 1.098079 2.156453 3.405199 3.998580 9 H 3.382088 2.160352 1.099303 2.191151 3.549965 10 H 3.792955 3.386922 2.178761 1.102937 2.199437 11 H 3.344178 3.903711 3.455580 2.167015 1.127180 12 H 2.181628 3.373975 3.905075 3.450821 2.219816 13 H 2.228060 3.402591 3.696424 3.073086 2.116956 14 H 3.120888 3.418532 3.063930 2.109627 1.127259 15 O 3.533332 4.345226 4.266672 3.510223 3.076674 16 C 2.901912 2.870860 2.368234 2.061743 2.746739 17 C 2.098719 2.453153 2.707260 2.830505 3.103067 18 H 3.590642 3.121344 2.247416 2.167783 3.315095 19 H 2.194062 2.267571 2.872145 3.462374 3.873726 20 C 2.580253 3.522150 3.867616 3.574563 3.233690 21 O 3.186973 4.318833 4.909715 4.701625 4.170631 22 C 3.721416 4.088627 3.601407 2.766446 2.878384 23 O 4.872963 5.156428 4.458444 3.446372 3.587364 6 7 8 9 10 6 C 0.000000 7 H 2.175060 0.000000 8 H 3.565247 2.473968 0.000000 9 H 4.069483 4.278365 2.518307 0.000000 10 H 3.482649 4.897334 4.318358 2.511809 0.000000 11 H 2.141620 4.254658 5.000593 4.344960 2.478751 12 H 1.116659 2.443985 4.224436 5.002886 4.370263 13 H 1.185494 2.732556 4.334519 4.725677 3.905470 14 H 2.201134 3.995317 4.436061 3.969798 2.585817 15 O 2.846192 4.132825 5.242141 5.060026 3.993801 16 C 2.985647 3.814040 3.683262 2.874995 2.526989 17 C 2.590804 2.709806 3.098841 3.391873 3.650088 18 H 3.831257 4.543853 3.798331 2.319603 2.283101 19 H 3.199877 2.503336 2.518827 3.397724 4.333843 20 C 2.419342 2.937780 4.249997 4.706543 4.362923 21 O 3.061915 3.128128 4.900548 5.773193 5.539245 22 C 3.219955 4.570755 5.006006 4.195115 2.974254 23 O 4.221774 5.759304 6.090804 4.912012 3.267236 11 12 13 14 15 11 H 0.000000 12 H 2.722985 0.000000 13 H 2.162848 1.770250 0.000000 14 H 1.788691 2.460484 3.008269 0.000000 15 O 2.622856 3.601467 1.851520 4.136364 0.000000 16 C 2.924935 4.094910 2.853234 3.793859 2.355365 17 C 3.478059 3.604076 2.404132 4.152350 2.382066 18 H 3.560105 4.942065 3.879162 4.206781 3.369416 19 H 4.430822 4.106866 3.219736 4.814724 3.415339 20 C 3.272241 3.187426 1.603979 4.294001 1.459163 21 O 4.187890 3.492612 2.182814 5.135668 2.276778 22 C 2.467615 4.187117 2.643562 3.940348 1.390476 23 O 2.898572 5.107970 3.633368 4.500818 2.226899 16 17 18 19 20 16 C 0.000000 17 C 1.444979 0.000000 18 H 1.095534 2.318537 0.000000 19 H 2.295201 1.091003 2.855952 0.000000 20 C 2.345644 1.478489 3.420349 2.271506 0.000000 21 O 3.546500 2.485167 4.602076 2.928729 1.219434 22 C 1.480674 2.341546 2.237178 3.395557 2.296113 23 O 2.482163 3.540417 2.860661 4.564961 3.429815 21 22 23 21 O 0.000000 22 C 3.402858 0.000000 23 O 4.434137 1.223427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463684 -1.227294 0.181115 2 6 0 -2.333927 -0.432130 -0.605394 3 6 0 -2.109052 0.921291 -0.614982 4 6 0 -1.196002 1.447301 0.336754 5 6 0 -0.750105 0.706988 1.550299 6 6 0 -0.662460 -0.785006 1.348190 7 1 0 -1.625482 -2.319548 0.144588 8 1 0 -3.027516 -0.899026 -1.317238 9 1 0 -2.524087 1.566995 -1.401925 10 1 0 -1.012396 2.534691 0.355215 11 1 0 0.259861 1.068421 1.896519 12 1 0 -0.847172 -1.391579 2.267362 13 1 0 0.499932 -0.965374 1.200851 14 1 0 -1.460729 0.988570 2.378815 15 8 0 1.910881 -0.185723 0.290085 16 6 0 0.222153 0.808515 -1.016602 17 6 0 0.053576 -0.621593 -1.136333 18 1 0 -0.212861 1.637281 -1.585906 19 1 0 -0.577138 -1.185200 -1.825417 20 6 0 1.076845 -1.244169 -0.269588 21 8 0 1.489806 -2.383187 -0.131302 22 6 0 1.472710 1.017492 -0.251859 23 8 0 2.182722 1.995960 -0.064092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2321237 0.9628102 0.7233742 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 478.5136110199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.001682 0.013005 -0.007974 Ang= 1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.244297248391E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0005 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 0.002202452 -0.012896500 0.011334791 2 6 0.010189791 0.015469175 0.017892092 3 6 -0.034078483 0.006111939 0.023494981 4 6 0.010052054 -0.009641118 -0.008787040 5 6 -0.014974429 -0.001982420 0.013031209 6 6 -0.011082454 0.010877756 0.002264829 7 1 0.003370418 0.000239172 -0.005916930 8 1 0.001479068 0.000880865 0.001846066 9 1 -0.003151635 -0.000081235 0.003970965 10 1 -0.001040409 0.000008401 0.000815446 11 1 -0.002785822 -0.002346714 -0.001682086 12 1 -0.004995079 -0.005851049 0.007499855 13 1 -0.010395342 -0.003286695 0.059018570 14 1 0.003533446 0.000185865 0.002409167 15 8 0.020842240 -0.002582775 -0.013606626 16 6 0.019837117 0.004385396 0.003643544 17 6 -0.022007761 0.001317121 -0.001836237 18 1 0.014322764 -0.003198830 -0.021670188 19 1 0.006761074 -0.000645004 -0.022751491 20 6 0.013983147 -0.004919498 -0.066773922 21 8 0.004394882 0.006874220 0.001805186 22 6 -0.004611393 -0.000492759 -0.008631210 23 8 -0.001845644 0.001574687 0.002629030 ------------------------------------------------------------------- Cartesian Forces: Max 0.066773922 RMS 0.014797554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050867196 RMS 0.007958006 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08053 0.01013 0.01398 0.01533 0.01714 Eigenvalues --- 0.01942 0.02040 0.02267 0.02606 0.03028 Eigenvalues --- 0.03111 0.03379 0.03530 0.03891 0.03940 Eigenvalues --- 0.04681 0.05227 0.05553 0.05668 0.06963 Eigenvalues --- 0.07175 0.07684 0.07889 0.08633 0.09148 Eigenvalues --- 0.09911 0.10081 0.11257 0.12286 0.12966 Eigenvalues --- 0.13776 0.15013 0.15665 0.15946 0.16985 Eigenvalues --- 0.18139 0.19254 0.20868 0.22708 0.24960 Eigenvalues --- 0.25069 0.26378 0.27544 0.30076 0.31020 Eigenvalues --- 0.31301 0.31396 0.31437 0.32438 0.32686 Eigenvalues --- 0.32759 0.33057 0.33151 0.34078 0.34090 Eigenvalues --- 0.35539 0.37872 0.40932 0.42218 0.43618 Eigenvalues --- 0.55883 0.96234 0.990901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D7 D87 D29 1 0.43036 0.41009 0.19565 -0.17822 0.17385 R17 D1 D9 D86 D78 1 0.17153 -0.16634 0.16169 -0.15955 0.14866 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06161 -0.13256 0.01580 -0.08053 2 R2 -0.00364 0.00184 0.00064 0.01013 3 R3 0.00454 0.00054 -0.00071 0.01398 4 R4 0.14499 0.43036 -0.00852 0.01533 5 R5 -0.04645 0.08072 -0.00316 0.01714 6 R6 -0.00168 0.00129 0.00347 0.01942 7 R7 0.05059 -0.12729 0.00262 0.02040 8 R8 -0.00131 -0.00095 -0.00763 0.02267 9 R9 0.00233 0.00227 0.00363 0.02606 10 R10 0.00398 -0.00195 0.00379 0.03028 11 R11 0.13918 0.41009 0.00059 0.03111 12 R12 -0.01273 0.02815 -0.00348 0.03379 13 R13 0.00061 -0.00456 -0.00751 0.03530 14 R14 -0.00088 0.00203 0.00170 0.03891 15 R15 -0.00280 0.01250 -0.00051 0.03940 16 R16 -0.01112 0.02994 0.00474 0.04681 17 R17 0.70234 0.17153 0.00034 0.05227 18 R18 0.01134 0.02404 -0.02704 0.05553 19 R19 0.00466 0.02196 -0.00202 0.05668 20 R20 0.04473 -0.12914 -0.01079 0.06963 21 R21 0.00696 -0.01515 -0.00470 0.07175 22 R22 0.01000 0.02320 -0.01025 0.07684 23 R23 0.00559 -0.01146 -0.00146 0.07889 24 R24 0.02268 0.00794 0.00058 0.08633 25 R25 0.00149 0.03746 0.01880 0.09148 26 R26 0.00267 -0.00129 0.03325 0.09911 27 A1 -0.02053 0.01091 0.00694 0.10081 28 A2 -0.01063 0.01391 -0.03104 0.11257 29 A3 0.06505 -0.11676 -0.00243 0.12286 30 A4 -0.00017 0.02937 0.06759 0.12966 31 A5 0.05889 -0.02884 -0.00313 0.13776 32 A6 -0.04459 -0.00652 0.02565 0.15013 33 A7 -0.00756 0.02100 0.01092 0.15665 34 A8 -0.01754 0.00688 0.00879 0.15946 35 A9 0.02390 -0.02259 0.00441 0.16985 36 A10 -0.01209 0.02228 -0.00029 0.18139 37 A11 0.02133 -0.02529 0.01344 0.19254 38 A12 -0.01182 0.01011 -0.00558 0.20868 39 A13 -0.01323 0.01879 -0.00700 0.22708 40 A14 -0.01624 0.00120 0.00197 0.24960 41 A15 0.07919 -0.11402 0.00619 0.25069 42 A16 -0.00580 0.02020 -0.00639 0.26378 43 A17 0.04944 -0.00406 0.00713 0.27544 44 A18 -0.01312 -0.01720 -0.00584 0.30076 45 A19 -0.01622 0.00371 -0.00138 0.31020 46 A20 0.00140 0.00690 0.00059 0.31301 47 A21 0.00678 0.00590 -0.00025 0.31396 48 A22 0.00195 -0.00410 0.00167 0.31437 49 A23 0.01098 0.00115 -0.00879 0.32438 50 A24 -0.00389 -0.01474 0.00025 0.32686 51 A25 0.00788 0.00385 -0.00317 0.32759 52 A26 -0.01575 -0.02118 -0.00002 0.33057 53 A27 0.01748 0.02276 -0.00401 0.33151 54 A28 0.01550 -0.02837 0.00005 0.34078 55 A29 -0.02280 0.01346 -0.00082 0.34090 56 A30 -0.00303 0.01643 0.01816 0.35539 57 A31 -0.00118 0.00982 -0.00071 0.37872 58 A32 -0.00479 -0.00769 0.00655 0.40932 59 A33 -0.01735 -0.02597 0.00933 0.42218 60 A34 0.02941 -0.07281 0.01209 0.43618 61 A35 0.12838 -0.00281 0.01538 0.55883 62 A36 -0.01792 0.02566 -0.00027 0.96234 63 A37 -0.00853 0.01615 0.01403 0.99090 64 A38 -0.01626 -0.00656 0.000001000.00000 65 A39 -0.02981 0.01063 0.000001000.00000 66 A40 0.02851 -0.08042 0.000001000.00000 67 A41 0.12005 -0.06591 0.000001000.00000 68 A42 -0.01547 0.01430 0.000001000.00000 69 A43 -0.01128 0.03553 0.000001000.00000 70 A44 0.00911 -0.02877 0.000001000.00000 71 A45 0.14905 -0.02500 0.000001000.00000 72 A46 -0.15646 0.02251 0.000001000.00000 73 A47 0.08558 -0.02716 0.000001000.00000 74 A48 0.00833 -0.02788 0.000001000.00000 75 A49 -0.02330 0.01885 0.000001000.00000 76 A50 0.00268 0.01476 0.000001000.00000 77 A51 0.01359 -0.02530 0.000001000.00000 78 A52 -0.00770 0.00940 0.000001000.00000 79 A53 -0.00736 0.01508 0.000001000.00000 80 D1 0.11635 -0.16634 0.000001000.00000 81 D2 0.11243 -0.13922 0.000001000.00000 82 D3 0.00987 0.02418 0.000001000.00000 83 D4 0.00595 0.05130 0.000001000.00000 84 D5 -0.00841 -0.04112 0.000001000.00000 85 D6 -0.01233 -0.01400 0.000001000.00000 86 D7 -0.13818 0.19565 0.000001000.00000 87 D8 -0.12322 0.13971 0.000001000.00000 88 D9 -0.12579 0.16169 0.000001000.00000 89 D10 -0.03264 0.01245 0.000001000.00000 90 D11 -0.01768 -0.04349 0.000001000.00000 91 D12 -0.02025 -0.02150 0.000001000.00000 92 D13 -0.01168 0.02739 0.000001000.00000 93 D14 0.00329 -0.02855 0.000001000.00000 94 D15 0.00072 -0.00657 0.000001000.00000 95 D16 -0.01117 0.03684 0.000001000.00000 96 D17 -0.00183 0.04465 0.000001000.00000 97 D18 0.01602 0.05237 0.000001000.00000 98 D19 0.01539 0.02056 0.000001000.00000 99 D20 0.02473 0.02837 0.000001000.00000 100 D21 0.04258 0.03610 0.000001000.00000 101 D22 -0.00153 0.00275 0.000001000.00000 102 D23 0.00781 0.01056 0.000001000.00000 103 D24 0.02566 0.01828 0.000001000.00000 104 D25 0.03146 -0.03519 0.000001000.00000 105 D26 0.00666 0.03117 0.000001000.00000 106 D27 0.04039 -0.06605 0.000001000.00000 107 D28 0.01559 0.00031 0.000001000.00000 108 D29 -0.14148 0.17385 0.000001000.00000 109 D30 -0.00159 0.01230 0.000001000.00000 110 D31 -0.02975 0.09366 0.000001000.00000 111 D32 -0.11943 0.11093 0.000001000.00000 112 D33 0.02046 -0.05062 0.000001000.00000 113 D34 -0.00771 0.03074 0.000001000.00000 114 D35 0.10803 -0.13729 0.000001000.00000 115 D36 0.09993 -0.13480 0.000001000.00000 116 D37 0.09977 -0.14552 0.000001000.00000 117 D38 -0.02882 0.01585 0.000001000.00000 118 D39 -0.03693 0.01834 0.000001000.00000 119 D40 -0.03708 0.00761 0.000001000.00000 120 D41 -0.01859 0.00058 0.000001000.00000 121 D42 -0.02669 0.00307 0.000001000.00000 122 D43 -0.02685 -0.00765 0.000001000.00000 123 D44 0.00509 0.01470 0.000001000.00000 124 D45 -0.00699 0.02323 0.000001000.00000 125 D46 -0.03006 0.00669 0.000001000.00000 126 D47 0.00164 0.01810 0.000001000.00000 127 D48 -0.01044 0.02663 0.000001000.00000 128 D49 -0.03351 0.01009 0.000001000.00000 129 D50 0.00772 0.03292 0.000001000.00000 130 D51 -0.00436 0.04145 0.000001000.00000 131 D52 -0.02743 0.02491 0.000001000.00000 132 D53 0.02950 -0.04518 0.000001000.00000 133 D54 0.03037 0.00758 0.000001000.00000 134 D55 0.04056 -0.00800 0.000001000.00000 135 D56 0.03721 -0.05351 0.000001000.00000 136 D57 0.03808 -0.00075 0.000001000.00000 137 D58 0.04827 -0.01633 0.000001000.00000 138 D59 0.03469 -0.03374 0.000001000.00000 139 D60 0.03556 0.01902 0.000001000.00000 140 D61 0.04575 0.00344 0.000001000.00000 141 D62 0.03494 0.01488 0.000001000.00000 142 D63 0.03069 -0.00979 0.000001000.00000 143 D64 0.02270 0.01037 0.000001000.00000 144 D65 -0.01588 0.03296 0.000001000.00000 145 D66 -0.08304 0.07117 0.000001000.00000 146 D67 -0.04877 0.05696 0.000001000.00000 147 D68 0.13627 -0.06014 0.000001000.00000 148 D69 0.00922 -0.03656 0.000001000.00000 149 D70 -0.03758 -0.01264 0.000001000.00000 150 D71 0.00363 0.04779 0.000001000.00000 151 D72 0.03133 0.06262 0.000001000.00000 152 D73 0.00211 -0.02197 0.000001000.00000 153 D74 0.00995 -0.11573 0.000001000.00000 154 D75 -0.11661 0.03425 0.000001000.00000 155 D76 -0.01709 0.09244 0.000001000.00000 156 D77 -0.00925 -0.00132 0.000001000.00000 157 D78 -0.13580 0.14866 0.000001000.00000 158 D79 0.13502 -0.02903 0.000001000.00000 159 D80 0.14286 -0.12279 0.000001000.00000 160 D81 0.01631 0.02719 0.000001000.00000 161 D82 0.01492 -0.07227 0.000001000.00000 162 D83 -0.01878 -0.09094 0.000001000.00000 163 D84 -0.01352 -0.04811 0.000001000.00000 164 D85 -0.04722 -0.06677 0.000001000.00000 165 D86 0.11825 -0.15955 0.000001000.00000 166 D87 0.08455 -0.17822 0.000001000.00000 167 D88 -0.02237 0.01020 0.000001000.00000 168 D89 0.04059 -0.01866 0.000001000.00000 169 D90 0.09815 -0.01996 0.000001000.00000 170 D91 -0.01632 0.00433 0.000001000.00000 171 D92 0.04663 -0.02454 0.000001000.00000 172 D93 -0.02216 0.12386 0.000001000.00000 173 D94 -0.13663 0.14815 0.000001000.00000 174 D95 -0.07367 0.11929 0.000001000.00000 RFO step: Lambda0=2.988410455D-03 Lambda=-5.90557972D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.04492601 RMS(Int)= 0.00140825 Iteration 2 RMS(Cart)= 0.00132607 RMS(Int)= 0.00077175 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00077175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67795 -0.01274 0.00000 -0.01986 -0.01937 2.65858 R2 2.80269 -0.00037 0.00000 -0.00856 -0.01056 2.79213 R3 2.08773 0.00074 0.00000 0.00125 0.00125 2.08898 R4 3.96600 0.04303 0.00000 0.08617 0.08447 4.05048 R5 2.59272 0.01248 0.00000 0.03335 0.03461 2.62733 R6 2.07507 0.00037 0.00000 0.00237 0.00237 2.07744 R7 2.68324 -0.01290 0.00000 -0.02349 -0.02290 2.66034 R8 2.07738 -0.00009 0.00000 0.00105 0.00105 2.07843 R9 2.81536 0.00222 0.00000 -0.00397 -0.00454 2.81082 R10 2.08425 0.00060 0.00000 0.00140 0.00140 2.08565 R11 3.89613 0.04209 0.00000 0.07756 0.07787 3.97400 R12 2.85003 0.00403 0.00000 0.01179 0.01155 2.86158 R13 2.13006 -0.00015 0.00000 0.00304 0.00304 2.13310 R14 2.13021 0.00005 0.00000 -0.00025 -0.00025 2.12996 R15 2.11018 0.00150 0.00000 0.00212 0.00212 2.11230 R16 2.24026 -0.00814 0.00000 -0.09130 -0.09167 2.14859 R17 3.03108 0.05087 0.00000 0.15766 0.15949 3.19057 R18 2.75742 -0.00819 0.00000 -0.05946 -0.05964 2.69777 R19 2.62762 0.00477 0.00000 0.01185 0.01232 2.63994 R20 2.73061 -0.01248 0.00000 -0.03509 -0.03623 2.69439 R21 2.07026 -0.00057 0.00000 -0.00143 -0.00143 2.06882 R22 2.79807 0.00610 0.00000 0.00908 0.00955 2.80762 R23 2.06170 0.00002 0.00000 -0.00106 -0.00106 2.06064 R24 2.79394 0.00667 0.00000 0.00820 0.00937 2.80331 R25 2.30440 0.00712 0.00000 -0.01467 -0.01467 2.28973 R26 2.31194 0.00041 0.00000 0.00038 0.00038 2.31232 A1 2.21575 -0.00532 0.00000 -0.03518 -0.03664 2.17911 A2 2.03361 0.00066 0.00000 0.00490 0.00530 2.03891 A3 1.50436 0.00926 0.00000 0.05929 0.06072 1.56508 A4 1.98228 0.00209 0.00000 0.01264 0.01219 1.99447 A5 1.58815 0.00050 0.00000 0.00273 0.00277 1.59091 A6 1.95030 -0.00419 0.00000 -0.02280 -0.02313 1.92717 A7 2.04512 0.00214 0.00000 0.01220 0.01088 2.05601 A8 2.10493 -0.00264 0.00000 -0.01883 -0.01816 2.08677 A9 2.11581 0.00034 0.00000 0.00486 0.00541 2.12122 A10 2.05572 0.00047 0.00000 -0.00088 -0.00259 2.05313 A11 2.12062 0.00013 0.00000 0.00535 0.00534 2.12596 A12 2.10018 -0.00120 0.00000 -0.01115 -0.01114 2.08904 A13 2.15838 -0.00399 0.00000 -0.02736 -0.02977 2.12861 A14 2.07544 0.00010 0.00000 0.00162 0.00100 2.07644 A15 1.45811 0.01034 0.00000 0.07284 0.07425 1.53236 A16 2.01136 0.00062 0.00000 0.00391 0.00358 2.01494 A17 1.74656 0.00105 0.00000 -0.00097 -0.00076 1.74580 A18 1.77414 -0.00088 0.00000 -0.00144 -0.00186 1.77227 A19 1.98211 -0.00213 0.00000 -0.00524 -0.00651 1.97561 A20 1.93803 -0.00087 0.00000 -0.01257 -0.01244 1.92559 A21 1.86072 0.00162 0.00000 0.00115 0.00180 1.86253 A22 1.88211 0.00125 0.00000 0.00991 0.01052 1.89262 A23 1.96302 -0.00010 0.00000 -0.00431 -0.00425 1.95877 A24 1.83278 0.00037 0.00000 0.01184 0.01164 1.84442 A25 1.94881 0.00268 0.00000 0.01711 0.01725 1.96606 A26 1.97837 -0.00266 0.00000 -0.00794 -0.00801 1.97036 A27 1.96766 -0.00239 0.00000 -0.02087 -0.02218 1.94548 A28 2.00144 0.00056 0.00000 0.01126 0.01094 2.01238 A29 1.79687 -0.00063 0.00000 -0.00605 -0.00567 1.79119 A30 1.75366 0.00236 0.00000 0.00307 0.00389 1.75756 A31 2.08639 0.01480 0.00000 0.07794 0.07726 2.16365 A32 1.87347 -0.00079 0.00000 -0.00383 -0.00453 1.86894 A33 1.85541 -0.00008 0.00000 0.01438 0.01364 1.86904 A34 1.40362 0.00598 0.00000 0.04108 0.04213 1.44575 A35 1.77031 0.00402 0.00000 -0.01241 -0.01224 1.75807 A36 2.29072 -0.00345 0.00000 -0.02361 -0.02488 2.26584 A37 1.85565 0.00062 0.00000 -0.00006 0.00019 1.85583 A38 2.09093 -0.00054 0.00000 0.00766 0.00728 2.09821 A39 1.89438 -0.00185 0.00000 -0.00995 -0.00996 1.88442 A40 1.39941 0.00533 0.00000 0.03494 0.03435 1.43376 A41 1.58162 0.00563 0.00000 0.03081 0.03118 1.61280 A42 2.25371 -0.00221 0.00000 -0.00784 -0.00833 2.24539 A43 1.86235 0.00112 0.00000 -0.00317 -0.00360 1.85875 A44 2.15657 -0.00041 0.00000 0.00193 0.00101 2.15759 A45 1.29520 0.01409 0.00000 0.04874 0.04820 1.34340 A46 1.78780 -0.01580 0.00000 -0.07429 -0.07313 1.71467 A47 1.75198 0.00426 0.00000 0.02405 0.02478 1.77677 A48 1.89126 0.00099 0.00000 0.01616 0.01672 1.90798 A49 2.02693 -0.00472 0.00000 -0.02882 -0.02899 1.99794 A50 2.33808 0.00369 0.00000 0.01511 0.01463 2.35271 A51 1.92338 -0.00189 0.00000 -0.00366 -0.00372 1.91966 A52 2.03685 -0.00006 0.00000 -0.00183 -0.00215 2.03471 A53 2.32170 0.00186 0.00000 0.00359 0.00324 2.32493 D1 0.41068 0.00886 0.00000 0.05420 0.05337 0.46405 D2 -2.92741 0.00802 0.00000 0.04495 0.04397 -2.88344 D3 -3.09429 0.00066 0.00000 -0.00242 -0.00230 -3.09659 D4 -0.14919 -0.00018 0.00000 -0.01167 -0.01170 -0.16089 D5 -1.13182 0.00078 0.00000 0.00295 0.00455 -1.12728 D6 1.81327 -0.00006 0.00000 -0.00630 -0.00485 1.80842 D7 -0.10927 -0.01145 0.00000 -0.08572 -0.08483 -0.19410 D8 2.18327 -0.01060 0.00000 -0.06115 -0.06037 2.12290 D9 -2.12227 -0.01088 0.00000 -0.07596 -0.07456 -2.19683 D10 -2.89649 -0.00326 0.00000 -0.02950 -0.02950 -2.92599 D11 -0.60395 -0.00240 0.00000 -0.00493 -0.00504 -0.60899 D12 1.37370 -0.00269 0.00000 -0.01973 -0.01923 1.35447 D13 1.39144 0.00070 0.00000 -0.00820 -0.00770 1.38374 D14 -2.59920 0.00156 0.00000 0.01637 0.01676 -2.58244 D15 -0.62156 0.00127 0.00000 0.00157 0.00257 -0.61899 D16 1.11478 -0.00519 0.00000 -0.03532 -0.03599 1.07878 D17 -1.12152 -0.00432 0.00000 -0.03677 -0.03681 -1.15833 D18 2.99742 -0.00221 0.00000 -0.02891 -0.03008 2.96734 D19 -1.10130 0.00044 0.00000 0.00183 0.00096 -1.10034 D20 2.94559 0.00131 0.00000 0.00038 0.00015 2.94573 D21 0.78134 0.00342 0.00000 0.00824 0.00688 0.78822 D22 -3.12502 -0.00118 0.00000 -0.00841 -0.00869 -3.13371 D23 0.92187 -0.00032 0.00000 -0.00986 -0.00951 0.91236 D24 -1.24238 0.00179 0.00000 -0.00200 -0.00277 -1.24515 D25 -0.19621 0.00424 0.00000 0.04720 0.04742 -0.14880 D26 2.82199 -0.00128 0.00000 -0.01530 -0.01546 2.80652 D27 -3.14001 0.00544 0.00000 0.05934 0.05981 -3.08021 D28 -0.12181 -0.00008 0.00000 -0.00316 -0.00307 -0.12489 D29 -0.29168 -0.01576 0.00000 -0.12020 -0.11937 -0.41105 D30 -3.12630 -0.00304 0.00000 -0.03517 -0.03482 3.12206 D31 1.41560 -0.00762 0.00000 -0.07290 -0.07347 1.34213 D32 2.97179 -0.01040 0.00000 -0.05968 -0.05908 2.91272 D33 0.13717 0.00232 0.00000 0.02536 0.02547 0.16265 D34 -1.60411 -0.00226 0.00000 -0.01237 -0.01318 -1.61729 D35 0.57407 0.01103 0.00000 0.07813 0.07770 0.65177 D36 2.69858 0.01048 0.00000 0.07787 0.07753 2.77611 D37 -1.59755 0.01138 0.00000 0.08624 0.08606 -1.51148 D38 -2.86429 -0.00130 0.00000 -0.00419 -0.00423 -2.86852 D39 -0.73978 -0.00186 0.00000 -0.00445 -0.00440 -0.74418 D40 1.24728 -0.00096 0.00000 0.00392 0.00413 1.25141 D41 -0.97779 -0.00154 0.00000 -0.00506 -0.00560 -0.98338 D42 1.14672 -0.00209 0.00000 -0.00532 -0.00576 1.14096 D43 3.13378 -0.00119 0.00000 0.00306 0.00277 3.13655 D44 -1.06073 0.00275 0.00000 0.01003 0.01079 -1.04993 D45 1.21411 0.00058 0.00000 -0.00430 -0.00314 1.21097 D46 -2.99751 0.00053 0.00000 0.01022 0.01101 -2.98650 D47 1.08828 0.00010 0.00000 -0.00767 -0.00747 1.08081 D48 -2.92007 -0.00206 0.00000 -0.02201 -0.02140 -2.94147 D49 -0.84851 -0.00211 0.00000 -0.00748 -0.00725 -0.85575 D50 -3.12476 0.00084 0.00000 -0.00427 -0.00448 -3.12924 D51 -0.84993 -0.00132 0.00000 -0.01860 -0.01841 -0.86834 D52 1.22164 -0.00138 0.00000 -0.00408 -0.00426 1.21738 D53 -0.34376 0.00109 0.00000 0.01633 0.01661 -0.32715 D54 -2.62449 0.00185 0.00000 0.00118 0.00109 -2.62340 D55 1.77165 -0.00077 0.00000 -0.00345 -0.00456 1.76708 D56 -2.49912 0.00272 0.00000 0.02870 0.02924 -2.46988 D57 1.50334 0.00348 0.00000 0.01355 0.01372 1.51705 D58 -0.38371 0.00086 0.00000 0.00892 0.00807 -0.37565 D59 1.77150 0.00156 0.00000 0.01065 0.01097 1.78247 D60 -0.50922 0.00233 0.00000 -0.00450 -0.00455 -0.51377 D61 -2.39627 -0.00029 0.00000 -0.00912 -0.01020 -2.40647 D62 0.28729 0.00540 0.00000 0.02887 0.02913 0.31643 D63 -1.81523 0.00381 0.00000 0.02282 0.02320 -1.79203 D64 2.39861 0.00256 0.00000 0.01158 0.01190 2.41051 D65 2.26653 0.00131 0.00000 0.00007 -0.00246 2.26407 D66 0.41936 -0.00549 0.00000 -0.04135 -0.04084 0.37851 D67 -2.01949 -0.00355 0.00000 -0.03187 -0.03247 -2.05197 D68 -1.76213 0.01297 0.00000 0.06893 0.06723 -1.69490 D69 -0.04896 -0.00018 0.00000 -0.00081 -0.00025 -0.04921 D70 2.88037 0.00028 0.00000 0.01128 0.01148 2.89185 D71 0.14699 -0.00042 0.00000 -0.01706 -0.01747 0.12952 D72 -2.94783 0.00122 0.00000 0.01814 0.01778 -2.93005 D73 -0.04119 0.00113 0.00000 0.01101 0.01144 -0.02976 D74 1.57055 0.00593 0.00000 0.04674 0.04606 1.61661 D75 -1.72479 -0.00490 0.00000 -0.01857 -0.01834 -1.74313 D76 -1.63795 -0.00588 0.00000 -0.05041 -0.04915 -1.68710 D77 -0.02621 -0.00109 0.00000 -0.01468 -0.01453 -0.04074 D78 2.96164 -0.01191 0.00000 -0.07999 -0.07893 2.88271 D79 1.83516 0.00583 0.00000 0.00288 0.00328 1.83845 D80 -2.83628 0.01063 0.00000 0.03861 0.03790 -2.79838 D81 0.15157 -0.00020 0.00000 -0.02670 -0.02650 0.12507 D82 1.74626 0.00192 0.00000 0.03832 0.03783 1.78409 D83 -1.45250 -0.00019 0.00000 -0.00495 -0.00571 -1.45820 D84 -0.19034 0.00023 0.00000 0.02748 0.02767 -0.16267 D85 2.89409 -0.00188 0.00000 -0.01579 -0.01587 2.87822 D86 -3.04605 0.01104 0.00000 0.08036 0.08120 -2.96484 D87 0.03838 0.00892 0.00000 0.03709 0.03766 0.07604 D88 -1.98091 0.00001 0.00000 0.01777 0.01743 -1.96347 D89 1.42657 0.00103 0.00000 0.01031 0.00992 1.43649 D90 1.28029 0.01057 0.00000 0.04962 0.04711 1.32740 D91 -0.06825 0.00001 0.00000 0.01687 0.01663 -0.05162 D92 -2.94396 0.00103 0.00000 0.00941 0.00911 -2.93484 D93 -2.00435 0.00029 0.00000 -0.01218 -0.01423 -2.01858 D94 2.93029 -0.01027 0.00000 -0.04493 -0.04470 2.88559 D95 0.05458 -0.00926 0.00000 -0.05238 -0.05222 0.00236 Item Value Threshold Converged? Maximum Force 0.050867 0.000450 NO RMS Force 0.007958 0.000300 NO Maximum Displacement 0.211749 0.001800 NO RMS Displacement 0.045266 0.001200 NO Predicted change in Energy=-3.167105D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645193 -4.576174 3.244674 2 6 0 -1.307154 -5.816969 3.205987 3 6 0 -2.571812 -5.859544 2.629942 4 6 0 -3.177461 -4.634180 2.292963 5 6 0 -2.798421 -3.359200 2.958683 6 6 0 -1.317515 -3.260546 3.259087 7 1 0 0.376707 -4.568960 3.666178 8 1 0 -0.751495 -6.735753 3.441808 9 1 0 -3.018639 -6.802174 2.281397 10 1 0 -4.173368 -4.643032 1.817366 11 1 0 -3.091758 -2.478892 2.315898 12 1 0 -1.051536 -2.646081 4.154142 13 1 0 -0.938322 -2.590281 2.422614 14 1 0 -3.428601 -3.279841 3.889807 15 8 0 -1.131651 -2.335701 0.499157 16 6 0 -1.910806 -4.562192 0.615822 17 6 0 -0.570661 -4.563042 1.102590 18 1 0 -2.535170 -5.396286 0.279685 19 1 0 0.092770 -5.412195 1.269519 20 6 0 -0.107906 -3.154122 1.065001 21 8 0 0.965227 -2.604438 1.184933 22 6 0 -2.176913 -3.184599 0.127140 23 8 0 -3.048628 -2.701226 -0.582598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406862 0.000000 3 C 2.395160 1.390324 0.000000 4 C 2.705827 2.393878 1.407793 0.000000 5 C 2.489820 2.885422 2.532023 1.487423 0.000000 6 C 1.477532 2.556995 2.953621 2.505926 1.514285 7 H 1.105440 2.145854 3.381295 3.810785 3.470663 8 H 2.171162 1.099333 2.177251 3.409071 3.977992 9 H 3.393556 2.180522 1.099859 2.173835 3.515862 10 H 3.806533 3.394345 2.169138 1.103677 2.200298 11 H 3.353639 3.888422 3.434789 2.157113 1.128788 12 H 2.171981 3.319468 3.867915 3.454863 2.233667 13 H 2.169212 3.340842 3.660513 3.034481 2.082925 14 H 3.137520 3.377153 2.996033 2.108842 1.127128 15 O 3.576901 4.413270 4.362542 3.561752 3.142442 16 C 2.917676 2.940716 2.485302 2.102950 2.779217 17 C 2.143420 2.557153 2.831665 2.866610 3.139623 18 H 3.610507 3.201287 2.395758 2.246471 3.375804 19 H 2.268206 2.423538 3.025040 3.513852 3.927728 20 C 2.657421 3.621157 3.979847 3.622242 3.296508 21 O 3.274711 4.423656 5.019403 4.744412 4.228581 22 C 3.741880 4.143085 3.684467 2.791625 2.904203 23 O 4.892846 5.205186 4.530203 3.467241 3.610569 6 7 8 9 10 6 C 0.000000 7 H 2.179003 0.000000 8 H 3.525738 2.453197 0.000000 9 H 4.048806 4.293395 2.547726 0.000000 10 H 3.485072 4.911901 4.327529 2.492111 0.000000 11 H 2.156045 4.268710 4.986519 4.324038 2.470206 12 H 1.117781 2.444473 4.162073 4.964854 4.381115 13 H 1.136982 2.681589 4.273008 4.699756 3.878871 14 H 2.203376 4.023954 4.394420 3.893826 2.589977 15 O 2.916692 4.158438 5.306992 5.165896 4.038997 16 C 3.005516 3.812798 3.748942 3.003157 2.563090 17 C 2.627692 2.733042 3.197705 3.520781 3.673800 18 H 3.862759 4.542228 3.869715 2.493414 2.369715 19 H 3.252211 2.556490 2.680192 3.554828 4.369403 20 C 2.507687 3.000457 4.346436 4.822891 4.394416 21 O 3.153332 3.219050 5.010827 5.890196 5.564261 22 C 3.248604 4.578452 5.062563 4.293738 2.994950 23 O 4.250663 5.768314 6.144109 5.002114 3.285647 11 12 13 14 15 11 H 0.000000 12 H 2.751291 0.000000 13 H 2.158955 1.736122 0.000000 14 H 1.797824 2.474260 2.971471 0.000000 15 O 2.676392 3.669014 1.949839 4.202843 0.000000 16 C 2.936843 4.114551 2.845814 3.829766 2.361770 17 C 3.488801 3.635649 2.401963 4.193210 2.374845 18 H 3.600992 4.977571 3.875015 4.279082 3.374199 19 H 4.454256 4.157146 3.218071 4.879846 3.399629 20 C 3.305156 3.269761 1.688379 4.361463 1.427601 21 O 4.213546 3.589605 2.270584 5.203675 2.222476 22 C 2.475001 4.215830 2.675169 3.966543 1.396996 23 O 2.907331 5.140829 3.673827 4.525658 2.231279 16 17 18 19 20 16 C 0.000000 17 C 1.425810 0.000000 18 H 1.094775 2.287087 0.000000 19 H 2.272474 1.090443 2.808219 0.000000 20 C 2.331282 1.483446 3.396415 2.276180 0.000000 21 O 3.525373 2.490353 4.568005 2.941401 1.211672 22 C 1.485728 2.330592 2.245703 3.379153 2.271850 23 O 2.488784 3.527965 2.875851 4.544015 3.401109 21 22 23 21 O 0.000000 22 C 3.365792 0.000000 23 O 4.386862 1.223627 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438137 -1.288115 0.153492 2 6 0 -2.356240 -0.534492 -0.600431 3 6 0 -2.209795 0.848083 -0.606766 4 6 0 -1.273460 1.409639 0.281948 5 6 0 -0.842825 0.706354 1.519838 6 6 0 -0.710353 -0.791307 1.339499 7 1 0 -1.542470 -2.387839 0.112013 8 1 0 -3.026490 -1.044964 -1.306629 9 1 0 -2.664642 1.475650 -1.387128 10 1 0 -1.125902 2.503407 0.282188 11 1 0 0.148238 1.112040 1.876735 12 1 0 -0.903841 -1.401751 2.255662 13 1 0 0.412533 -0.929740 1.226836 14 1 0 -1.588344 0.975033 2.321355 15 8 0 1.940335 -0.125315 0.320967 16 6 0 0.236530 0.781574 -1.040120 17 6 0 0.140845 -0.637387 -1.141738 18 1 0 -0.189966 1.560665 -1.680159 19 1 0 -0.412645 -1.232342 -1.868886 20 6 0 1.186847 -1.195107 -0.249864 21 8 0 1.669310 -2.293947 -0.082745 22 6 0 1.448965 1.061469 -0.228302 23 8 0 2.115263 2.069959 -0.037887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2440592 0.9301082 0.7056528 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4046016498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 0.005286 0.009271 -0.021581 Ang= 2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.641853413180E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9999 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 -0.001891851 -0.017804958 0.018531422 2 6 0.006930810 0.014037213 0.002726341 3 6 -0.013987604 0.011054899 0.007500886 4 6 0.001855122 -0.012439489 0.002979875 5 6 -0.010862760 0.000291842 0.010498580 6 6 -0.013541792 0.007940964 0.003261759 7 1 0.002848352 0.000763809 -0.007133436 8 1 -0.001242957 -0.000006390 0.001134708 9 1 -0.000987737 -0.000392367 0.004956193 10 1 0.000658429 0.000637522 -0.001170105 11 1 -0.001139756 -0.002040616 0.000464170 12 1 -0.006845790 -0.006308024 0.008845371 13 1 -0.000057819 0.007691991 0.030772440 14 1 0.003350738 0.000529753 0.001604635 15 8 0.002461916 0.000528590 -0.012155226 16 6 0.015406437 0.000417467 0.001014821 17 6 -0.017898310 -0.002718262 0.000126322 18 1 0.009780429 -0.001087109 -0.012006882 19 1 0.003699204 0.000541268 -0.013638943 20 6 0.006275594 -0.013212714 -0.050039717 21 8 0.023386308 0.011199134 0.007921384 22 6 -0.007994677 -0.000142770 -0.011533596 23 8 -0.000202288 0.000518248 0.005338997 ------------------------------------------------------------------- Cartesian Forces: Max 0.050039717 RMS 0.010810881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038613743 RMS 0.005720453 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06798 0.00953 0.01404 0.01447 0.01740 Eigenvalues --- 0.01984 0.02039 0.02338 0.02641 0.03059 Eigenvalues --- 0.03168 0.03286 0.03482 0.03867 0.04012 Eigenvalues --- 0.04564 0.05167 0.05693 0.06201 0.07038 Eigenvalues --- 0.07191 0.07493 0.07783 0.08558 0.09122 Eigenvalues --- 0.09396 0.10103 0.10919 0.11674 0.12459 Eigenvalues --- 0.13993 0.14985 0.15566 0.15878 0.16848 Eigenvalues --- 0.18150 0.19332 0.21214 0.22615 0.24887 Eigenvalues --- 0.25250 0.26375 0.27591 0.30225 0.31023 Eigenvalues --- 0.31301 0.31397 0.31442 0.32420 0.32686 Eigenvalues --- 0.32755 0.33057 0.33152 0.34078 0.34091 Eigenvalues --- 0.35524 0.37969 0.41309 0.42227 0.43741 Eigenvalues --- 0.55750 0.96251 0.994481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D87 D7 1 0.47148 0.44678 0.21525 -0.19701 0.17148 D1 D94 R20 D9 R1 1 -0.15806 0.14938 -0.14364 0.13984 -0.13723 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05557 -0.13723 0.02467 -0.06798 2 R2 -0.00684 -0.00669 -0.00162 0.00953 3 R3 0.00476 0.00126 -0.00230 0.01404 4 R4 0.10803 0.47148 0.01089 0.01447 5 R5 -0.03737 0.09782 0.00272 0.01740 6 R6 -0.00144 0.00283 -0.00101 0.01984 7 R7 0.04674 -0.13417 -0.00353 0.02039 8 R8 -0.00132 0.00030 -0.00682 0.02338 9 R9 0.00290 -0.00199 0.00474 0.02641 10 R10 0.00437 -0.00129 -0.00572 0.03059 11 R11 0.10724 0.44678 -0.00394 0.03168 12 R12 -0.00912 0.03387 -0.01103 0.03286 13 R13 0.00056 -0.00219 -0.00551 0.03482 14 R14 -0.00119 0.00255 -0.00476 0.03867 15 R15 -0.00209 0.01230 0.00317 0.04012 16 R16 -0.02781 -0.01444 -0.00984 0.04564 17 R17 0.67796 0.21525 0.00463 0.05167 18 R18 -0.00106 -0.00086 0.00659 0.05693 19 R19 0.00744 0.02499 -0.00870 0.06201 20 R20 0.03906 -0.14364 -0.00095 0.07038 21 R21 0.00716 -0.01558 -0.00890 0.07191 22 R22 0.01343 0.02654 -0.01015 0.07493 23 R23 0.00623 -0.01218 0.00109 0.07783 24 R24 0.02644 0.00749 -0.00331 0.08558 25 R25 -0.00033 0.02573 0.01036 0.09122 26 R26 0.00221 -0.00007 0.03396 0.09396 27 A1 -0.03247 0.00350 0.00272 0.10103 28 A2 -0.00874 0.01855 -0.01990 0.10919 29 A3 0.07547 -0.10231 0.02031 0.11674 30 A4 0.00035 0.03869 -0.01213 0.12459 31 A5 0.05913 -0.03349 0.00431 0.13993 32 A6 -0.04287 -0.01486 0.01403 0.14985 33 A7 -0.00839 0.02963 0.00619 0.15566 34 A8 -0.01669 -0.00359 -0.00196 0.15878 35 A9 0.02462 -0.02114 0.00054 0.16848 36 A10 -0.01354 0.02500 -0.00183 0.18150 37 A11 0.02111 -0.02265 0.00300 0.19332 38 A12 -0.01166 0.00243 -0.00236 0.21214 39 A13 -0.02686 0.01360 -0.00286 0.22615 40 A14 -0.01714 0.00358 0.00020 0.24887 41 A15 0.09013 -0.08701 0.00393 0.25250 42 A16 -0.00596 0.02655 -0.00402 0.26375 43 A17 0.04718 -0.00983 0.00451 0.27591 44 A18 -0.00837 -0.01934 -0.00330 0.30225 45 A19 -0.01892 0.00590 -0.00056 0.31023 46 A20 -0.00107 -0.00040 0.00026 0.31301 47 A21 0.00895 0.00291 -0.00031 0.31397 48 A22 0.00530 0.00049 0.00159 0.31442 49 A23 0.00814 -0.00133 -0.00663 0.32420 50 A24 -0.00136 -0.00858 0.00005 0.32686 51 A25 0.01071 0.01488 -0.00243 0.32755 52 A26 -0.01742 -0.02475 0.00005 0.33057 53 A27 0.00761 0.01420 -0.00316 0.33152 54 A28 0.01294 -0.02192 0.00007 0.34078 55 A29 -0.01840 0.01059 -0.00086 0.34091 56 A30 0.00391 0.01256 0.01298 0.35524 57 A31 -0.00872 0.04108 -0.00054 0.37969 58 A32 -0.00529 -0.01093 0.01173 0.41309 59 A33 -0.01392 -0.01970 0.00464 0.42227 60 A34 0.04225 -0.06203 0.01541 0.43741 61 A35 0.11778 -0.01630 0.01202 0.55750 62 A36 -0.02591 0.02171 -0.00365 0.96251 63 A37 -0.00874 0.01562 0.02908 0.99448 64 A38 -0.01874 0.00150 0.000001000.00000 65 A39 -0.02535 0.01021 0.000001000.00000 66 A40 0.03667 -0.07721 0.000001000.00000 67 A41 0.12137 -0.05973 0.000001000.00000 68 A42 -0.01883 0.01796 0.000001000.00000 69 A43 -0.01179 0.03403 0.000001000.00000 70 A44 0.00214 -0.02388 0.000001000.00000 71 A45 0.13987 -0.01385 0.000001000.00000 72 A46 -0.14835 0.00210 0.000001000.00000 73 A47 0.07690 -0.02069 0.000001000.00000 74 A48 0.01194 -0.01902 0.000001000.00000 75 A49 -0.02503 0.00374 0.000001000.00000 76 A50 0.00435 0.02156 0.000001000.00000 77 A51 0.01365 -0.02501 0.000001000.00000 78 A52 -0.00889 0.00699 0.000001000.00000 79 A53 -0.00743 0.01334 0.000001000.00000 80 D1 0.12215 -0.15806 0.000001000.00000 81 D2 0.12275 -0.13456 0.000001000.00000 82 D3 0.00725 0.02294 0.000001000.00000 83 D4 0.00785 0.04645 0.000001000.00000 84 D5 -0.00218 -0.04603 0.000001000.00000 85 D6 -0.00158 -0.02253 0.000001000.00000 86 D7 -0.15224 0.17148 0.000001000.00000 87 D8 -0.13990 0.13032 0.000001000.00000 88 D9 -0.14079 0.13984 0.000001000.00000 89 D10 -0.03822 -0.00148 0.000001000.00000 90 D11 -0.02589 -0.04265 0.000001000.00000 91 D12 -0.02678 -0.03313 0.000001000.00000 92 D13 -0.01988 0.02355 0.000001000.00000 93 D14 -0.00754 -0.01762 0.000001000.00000 94 D15 -0.00843 -0.00810 0.000001000.00000 95 D16 -0.01715 0.02493 0.000001000.00000 96 D17 -0.00643 0.02866 0.000001000.00000 97 D18 0.00962 0.04139 0.000001000.00000 98 D19 0.01336 0.02376 0.000001000.00000 99 D20 0.02408 0.02750 0.000001000.00000 100 D21 0.04013 0.04022 0.000001000.00000 101 D22 -0.00329 -0.00094 0.000001000.00000 102 D23 0.00743 0.00280 0.000001000.00000 103 D24 0.02348 0.01552 0.000001000.00000 104 D25 0.03786 -0.00582 0.000001000.00000 105 D26 0.01144 0.02389 0.000001000.00000 106 D27 0.04249 -0.03217 0.000001000.00000 107 D28 0.01607 -0.00246 0.000001000.00000 108 D29 -0.15520 0.12507 0.000001000.00000 109 D30 -0.00564 -0.01050 0.000001000.00000 110 D31 -0.04498 0.05991 0.000001000.00000 111 D32 -0.13302 0.09887 0.000001000.00000 112 D33 0.01655 -0.03670 0.000001000.00000 113 D34 -0.02280 0.03371 0.000001000.00000 114 D35 0.11267 -0.10921 0.000001000.00000 115 D36 0.10549 -0.10473 0.000001000.00000 116 D37 0.10821 -0.11345 0.000001000.00000 117 D38 -0.03414 0.01723 0.000001000.00000 118 D39 -0.04131 0.02170 0.000001000.00000 119 D40 -0.03859 0.01298 0.000001000.00000 120 D41 -0.01955 -0.00162 0.000001000.00000 121 D42 -0.02672 0.00286 0.000001000.00000 122 D43 -0.02400 -0.00586 0.000001000.00000 123 D44 0.00722 0.01535 0.000001000.00000 124 D45 -0.00880 0.01808 0.000001000.00000 125 D46 -0.02607 0.01112 0.000001000.00000 126 D47 -0.00039 0.01249 0.000001000.00000 127 D48 -0.01641 0.01521 0.000001000.00000 128 D49 -0.03368 0.00826 0.000001000.00000 129 D50 0.00620 0.03152 0.000001000.00000 130 D51 -0.00982 0.03425 0.000001000.00000 131 D52 -0.02709 0.02729 0.000001000.00000 132 D53 0.03713 -0.04103 0.000001000.00000 133 D54 0.03946 0.00200 0.000001000.00000 134 D55 0.04032 -0.01019 0.000001000.00000 135 D56 0.04738 -0.04484 0.000001000.00000 136 D57 0.04972 -0.00181 0.000001000.00000 137 D58 0.05057 -0.01400 0.000001000.00000 138 D59 0.04107 -0.03388 0.000001000.00000 139 D60 0.04340 0.00915 0.000001000.00000 140 D61 0.04426 -0.00304 0.000001000.00000 141 D62 0.04446 0.02796 0.000001000.00000 142 D63 0.03890 -0.00294 0.000001000.00000 143 D64 0.02979 0.01257 0.000001000.00000 144 D65 -0.03509 0.03655 0.000001000.00000 145 D66 -0.08726 0.05761 0.000001000.00000 146 D67 -0.05542 0.04200 0.000001000.00000 147 D68 0.12674 -0.03760 0.000001000.00000 148 D69 0.01088 -0.03605 0.000001000.00000 149 D70 -0.02331 -0.00798 0.000001000.00000 150 D71 -0.00484 0.03788 0.000001000.00000 151 D72 0.02372 0.08650 0.000001000.00000 152 D73 0.00478 -0.01877 0.000001000.00000 153 D74 0.02560 -0.10665 0.000001000.00000 154 D75 -0.11641 0.03121 0.000001000.00000 155 D76 -0.03065 0.07412 0.000001000.00000 156 D77 -0.00983 -0.01376 0.000001000.00000 157 D78 -0.15184 0.12410 0.000001000.00000 158 D79 0.12756 -0.03850 0.000001000.00000 159 D80 0.14838 -0.12637 0.000001000.00000 160 D81 0.00637 0.01148 0.000001000.00000 161 D82 0.02612 -0.05467 0.000001000.00000 162 D83 -0.00873 -0.11534 0.000001000.00000 163 D84 -0.00183 -0.03183 0.000001000.00000 164 D85 -0.03668 -0.09250 0.000001000.00000 165 D86 0.14021 -0.13634 0.000001000.00000 166 D87 0.10536 -0.19701 0.000001000.00000 167 D88 -0.02269 0.01801 0.000001000.00000 168 D89 0.02591 -0.01328 0.000001000.00000 169 D90 0.08956 -0.00134 0.000001000.00000 170 D91 -0.01121 0.01420 0.000001000.00000 171 D92 0.03739 -0.01709 0.000001000.00000 172 D93 -0.04665 0.13384 0.000001000.00000 173 D94 -0.14742 0.14938 0.000001000.00000 174 D95 -0.09882 0.11809 0.000001000.00000 RFO step: Lambda0=8.008903657D-03 Lambda=-3.30906522D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.04594007 RMS(Int)= 0.00192547 Iteration 2 RMS(Cart)= 0.00194473 RMS(Int)= 0.00111927 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00111927 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65858 -0.01408 0.00000 -0.00921 -0.00798 2.65060 R2 2.79213 0.00412 0.00000 0.02275 0.02103 2.81316 R3 2.08898 -0.00008 0.00000 -0.00156 -0.00156 2.08741 R4 4.05048 0.02672 0.00000 -0.04617 -0.04817 4.00231 R5 2.62733 0.00108 0.00000 -0.01820 -0.01650 2.61083 R6 2.07744 -0.00038 0.00000 -0.00132 -0.00132 2.07612 R7 2.66034 -0.01216 0.00000 -0.00758 -0.00726 2.65308 R8 2.07843 -0.00083 0.00000 -0.00307 -0.00307 2.07536 R9 2.81082 0.00393 0.00000 0.01052 0.00999 2.82082 R10 2.08565 -0.00010 0.00000 -0.00014 -0.00014 2.08551 R11 3.97400 0.02784 0.00000 -0.03955 -0.03962 3.93438 R12 2.86158 0.00167 0.00000 0.00054 0.00024 2.86182 R13 2.13310 -0.00156 0.00000 -0.00393 -0.00393 2.12917 R14 2.12996 -0.00051 0.00000 -0.00420 -0.00420 2.12576 R15 2.11230 0.00199 0.00000 0.00554 0.00554 2.11784 R16 2.14859 0.00929 0.00000 -0.02361 -0.02366 2.12493 R17 3.19057 0.03861 0.00000 0.17192 0.17376 3.36434 R18 2.69777 0.00604 0.00000 -0.02483 -0.02474 2.67303 R19 2.63994 0.00468 0.00000 0.01551 0.01596 2.65590 R20 2.69439 -0.00743 0.00000 0.00054 -0.00118 2.69321 R21 2.06882 -0.00106 0.00000 -0.00051 -0.00051 2.06831 R22 2.80762 0.00499 0.00000 0.00518 0.00540 2.81302 R23 2.06064 -0.00026 0.00000 0.00138 0.00138 2.06202 R24 2.80331 0.00760 0.00000 0.02209 0.02328 2.82658 R25 2.28973 0.02658 0.00000 0.01865 0.01865 2.30837 R26 2.31232 -0.00275 0.00000 -0.00582 -0.00582 2.30650 A1 2.17911 -0.00396 0.00000 -0.04296 -0.04601 2.13310 A2 2.03891 0.00154 0.00000 0.00973 0.01056 2.04947 A3 1.56508 0.00236 0.00000 0.06461 0.06728 1.63235 A4 1.99447 0.00132 0.00000 0.00960 0.00972 2.00419 A5 1.59091 0.00300 0.00000 0.02633 0.02689 1.61780 A6 1.92717 -0.00368 0.00000 -0.04434 -0.04535 1.88182 A7 2.05601 0.00251 0.00000 0.01083 0.00900 2.06500 A8 2.08677 -0.00006 0.00000 -0.00141 -0.00048 2.08630 A9 2.12122 -0.00232 0.00000 -0.01033 -0.00948 2.11175 A10 2.05313 0.00227 0.00000 0.00081 -0.00233 2.05080 A11 2.12596 -0.00296 0.00000 -0.01274 -0.01175 2.11421 A12 2.08904 0.00047 0.00000 0.00323 0.00406 2.09310 A13 2.12861 -0.00297 0.00000 -0.04107 -0.04556 2.08305 A14 2.07644 0.00065 0.00000 0.00533 0.00454 2.08098 A15 1.53236 0.00245 0.00000 0.07388 0.07558 1.60793 A16 2.01494 0.00020 0.00000 -0.00223 -0.00318 2.01176 A17 1.74580 0.00430 0.00000 0.02587 0.02702 1.77282 A18 1.77227 -0.00138 0.00000 -0.00218 -0.00276 1.76951 A19 1.97561 -0.00321 0.00000 -0.01495 -0.01706 1.95855 A20 1.92559 0.00028 0.00000 -0.00658 -0.00638 1.91921 A21 1.86253 0.00257 0.00000 0.01282 0.01373 1.87625 A22 1.89262 0.00111 0.00000 0.00650 0.00751 1.90014 A23 1.95877 -0.00040 0.00000 -0.01257 -0.01243 1.94633 A24 1.84442 -0.00015 0.00000 0.01671 0.01641 1.86083 A25 1.96606 0.00116 0.00000 0.00834 0.00801 1.97408 A26 1.97036 -0.00114 0.00000 -0.00639 -0.00594 1.96442 A27 1.94548 -0.00402 0.00000 -0.05282 -0.05349 1.89199 A28 2.01238 -0.00157 0.00000 -0.01258 -0.01296 1.99942 A29 1.79119 0.00192 0.00000 0.02403 0.02399 1.81518 A30 1.75756 0.00392 0.00000 0.04149 0.04245 1.80001 A31 2.16365 0.00479 0.00000 0.05916 0.05751 2.22116 A32 1.86894 0.00044 0.00000 0.01555 0.01500 1.88393 A33 1.86904 -0.00116 0.00000 0.02015 0.01930 1.88834 A34 1.44575 0.00383 0.00000 0.06506 0.06725 1.51299 A35 1.75807 0.00236 0.00000 -0.01879 -0.01879 1.73927 A36 2.26584 -0.00316 0.00000 -0.04254 -0.04499 2.22085 A37 1.85583 0.00264 0.00000 0.00781 0.00792 1.86375 A38 2.09821 -0.00162 0.00000 0.00586 0.00490 2.10311 A39 1.88442 -0.00127 0.00000 -0.01503 -0.01559 1.86883 A40 1.43376 0.00216 0.00000 0.05522 0.05544 1.48920 A41 1.61280 0.00433 0.00000 0.06398 0.06461 1.67741 A42 2.24539 -0.00152 0.00000 -0.01482 -0.01634 2.22905 A43 1.85875 0.00232 0.00000 -0.00031 -0.00108 1.85767 A44 2.15759 -0.00205 0.00000 -0.00893 -0.01322 2.14437 A45 1.34340 0.00661 0.00000 0.03004 0.02856 1.37196 A46 1.71467 -0.00791 0.00000 -0.08274 -0.08214 1.63253 A47 1.77677 0.00244 0.00000 0.01444 0.01389 1.79066 A48 1.90798 -0.00329 0.00000 -0.00394 -0.00413 1.90385 A49 1.99794 0.00332 0.00000 0.01668 0.01662 2.01456 A50 2.35271 0.00015 0.00000 0.00037 -0.00115 2.35155 A51 1.91966 -0.00192 0.00000 -0.01080 -0.01115 1.90851 A52 2.03471 -0.00006 0.00000 -0.00111 -0.00099 2.03372 A53 2.32493 0.00192 0.00000 0.01033 0.01041 2.33534 D1 0.46405 0.00380 0.00000 0.07490 0.07391 0.53796 D2 -2.88344 0.00420 0.00000 0.06885 0.06774 -2.81569 D3 -3.09659 0.00113 0.00000 0.01141 0.01133 -3.08526 D4 -0.16089 0.00152 0.00000 0.00536 0.00516 -0.15573 D5 -1.12728 -0.00146 0.00000 -0.00182 -0.00018 -1.12746 D6 1.80842 -0.00107 0.00000 -0.00786 -0.00635 1.80207 D7 -0.19410 -0.00436 0.00000 -0.10472 -0.10340 -0.29751 D8 2.12290 -0.00661 0.00000 -0.12105 -0.12014 2.00276 D9 -2.19683 -0.00492 0.00000 -0.10616 -0.10404 -2.30087 D10 -2.92599 -0.00183 0.00000 -0.04308 -0.04292 -2.96892 D11 -0.60899 -0.00408 0.00000 -0.05941 -0.05966 -0.66865 D12 1.35447 -0.00239 0.00000 -0.04451 -0.04356 1.31090 D13 1.38374 0.00050 0.00000 -0.00871 -0.00783 1.37591 D14 -2.58244 -0.00175 0.00000 -0.02504 -0.02456 -2.60701 D15 -0.61899 -0.00005 0.00000 -0.01014 -0.00847 -0.62746 D16 1.07878 -0.00355 0.00000 -0.04525 -0.04551 1.03328 D17 -1.15833 -0.00250 0.00000 -0.04523 -0.04407 -1.20240 D18 2.96734 0.00025 0.00000 -0.02512 -0.02637 2.94098 D19 -1.10034 0.00034 0.00000 -0.00379 -0.00482 -1.10515 D20 2.94573 0.00139 0.00000 -0.00377 -0.00338 2.94236 D21 0.78822 0.00415 0.00000 0.01634 0.01432 0.80255 D22 -3.13371 -0.00161 0.00000 -0.01622 -0.01655 3.13293 D23 0.91236 -0.00056 0.00000 -0.01620 -0.01511 0.89726 D24 -1.24515 0.00220 0.00000 0.00391 0.00259 -1.24255 D25 -0.14880 0.00219 0.00000 0.05792 0.05788 -0.09092 D26 2.80652 0.00091 0.00000 0.00504 0.00522 2.81174 D27 -3.08021 0.00149 0.00000 0.06291 0.06298 -3.01722 D28 -0.12489 0.00021 0.00000 0.01004 0.01032 -0.11456 D29 -0.41105 -0.00845 0.00000 -0.15891 -0.15799 -0.56904 D30 3.12206 -0.00222 0.00000 -0.04600 -0.04579 3.07628 D31 1.34213 -0.00206 0.00000 -0.08513 -0.08640 1.25573 D32 2.91272 -0.00681 0.00000 -0.10544 -0.10425 2.80847 D33 0.16265 -0.00059 0.00000 0.00748 0.00795 0.17060 D34 -1.61729 -0.00042 0.00000 -0.03166 -0.03266 -1.64995 D35 0.65177 0.00526 0.00000 0.11349 0.11200 0.76377 D36 2.77611 0.00465 0.00000 0.10660 0.10536 2.88147 D37 -1.51148 0.00601 0.00000 0.12995 0.12902 -1.38247 D38 -2.86852 -0.00063 0.00000 0.00626 0.00619 -2.86233 D39 -0.74418 -0.00124 0.00000 -0.00063 -0.00046 -0.74464 D40 1.25141 0.00012 0.00000 0.02271 0.02320 1.27461 D41 -0.98338 0.00024 0.00000 0.01740 0.01703 -0.96635 D42 1.14096 -0.00037 0.00000 0.01051 0.01039 1.15135 D43 3.13655 0.00099 0.00000 0.03386 0.03405 -3.11259 D44 -1.04993 0.00250 0.00000 0.00913 0.00974 -1.04019 D45 1.21097 0.00021 0.00000 -0.01454 -0.01275 1.19823 D46 -2.98650 -0.00097 0.00000 0.00167 0.00268 -2.98381 D47 1.08081 0.00021 0.00000 -0.01734 -0.01703 1.06378 D48 -2.94147 -0.00209 0.00000 -0.04100 -0.03952 -2.98099 D49 -0.85575 -0.00326 0.00000 -0.02480 -0.02409 -0.87984 D50 -3.12924 0.00141 0.00000 -0.01187 -0.01225 -3.14149 D51 -0.86834 -0.00088 0.00000 -0.03553 -0.03473 -0.90307 D52 1.21738 -0.00206 0.00000 -0.01933 -0.01930 1.19808 D53 -0.32715 0.00034 0.00000 0.01305 0.01298 -0.31417 D54 -2.62340 0.00239 0.00000 0.02641 0.02633 -2.59708 D55 1.76708 -0.00270 0.00000 -0.03112 -0.03230 1.73478 D56 -2.46988 0.00134 0.00000 0.02682 0.02711 -2.44278 D57 1.51705 0.00340 0.00000 0.04018 0.04045 1.55750 D58 -0.37565 -0.00169 0.00000 -0.01736 -0.01818 -0.39382 D59 1.78247 0.00106 0.00000 0.00956 0.00957 1.79205 D60 -0.51377 0.00312 0.00000 0.02292 0.02292 -0.49086 D61 -2.40647 -0.00197 0.00000 -0.03462 -0.03571 -2.44218 D62 0.31643 0.00324 0.00000 0.04237 0.04277 0.35920 D63 -1.79203 0.00272 0.00000 0.04446 0.04614 -1.74588 D64 2.41051 0.00233 0.00000 0.03480 0.03467 2.44518 D65 2.26407 -0.00454 0.00000 -0.06283 -0.06451 2.19956 D66 0.37851 -0.00322 0.00000 -0.07732 -0.07725 0.30126 D67 -2.05197 -0.00065 0.00000 -0.04404 -0.04526 -2.09722 D68 -1.69490 0.00579 0.00000 0.06437 0.06431 -1.63059 D69 -0.04921 0.00014 0.00000 -0.01410 -0.01370 -0.06291 D70 2.89185 0.00083 0.00000 0.03834 0.03883 2.93068 D71 0.12952 -0.00107 0.00000 -0.02158 -0.02162 0.10789 D72 -2.93005 -0.00053 0.00000 -0.00553 -0.00576 -2.93581 D73 -0.02976 0.00122 0.00000 0.02062 0.02112 -0.00863 D74 1.61661 0.00247 0.00000 0.07633 0.07568 1.69229 D75 -1.74313 -0.00399 0.00000 -0.04488 -0.04448 -1.78761 D76 -1.68710 -0.00177 0.00000 -0.06884 -0.06670 -1.75380 D77 -0.04074 -0.00052 0.00000 -0.01312 -0.01214 -0.05288 D78 2.88271 -0.00698 0.00000 -0.13433 -0.13230 2.75041 D79 1.83845 0.00449 0.00000 0.01086 0.01116 1.84960 D80 -2.79838 0.00573 0.00000 0.06658 0.06572 -2.73266 D81 0.12507 -0.00073 0.00000 -0.05463 -0.05445 0.07063 D82 1.78409 0.00157 0.00000 0.06731 0.06608 1.85018 D83 -1.45820 0.00071 0.00000 0.04655 0.04532 -1.41288 D84 -0.16267 0.00107 0.00000 0.05017 0.04996 -0.11270 D85 2.87822 0.00021 0.00000 0.02942 0.02920 2.90742 D86 -2.96484 0.00713 0.00000 0.13356 0.13482 -2.83003 D87 0.07604 0.00628 0.00000 0.11280 0.11405 0.19009 D88 -1.96347 -0.00002 0.00000 0.03933 0.03876 -1.92472 D89 1.43649 -0.00126 0.00000 -0.03074 -0.03101 1.40547 D90 1.32740 0.00458 0.00000 0.04890 0.04667 1.37407 D91 -0.05162 0.00042 0.00000 0.04452 0.04405 -0.00757 D92 -2.93484 -0.00083 0.00000 -0.02556 -0.02572 -2.96056 D93 -2.01858 -0.00143 0.00000 -0.06566 -0.06684 -2.08542 D94 2.88559 -0.00559 0.00000 -0.07005 -0.06945 2.81613 D95 0.00236 -0.00684 0.00000 -0.14012 -0.13923 -0.13686 Item Value Threshold Converged? Maximum Force 0.038614 0.000450 NO RMS Force 0.005720 0.000300 NO Maximum Displacement 0.243029 0.001800 NO RMS Displacement 0.046629 0.001200 NO Predicted change in Energy=-1.714547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644546 -4.588347 3.214199 2 6 0 -1.341834 -5.805124 3.239510 3 6 0 -2.612116 -5.843885 2.697586 4 6 0 -3.166028 -4.631607 2.256408 5 6 0 -2.818325 -3.366405 2.968136 6 6 0 -1.339681 -3.273694 3.281910 7 1 0 0.389920 -4.586596 3.601557 8 1 0 -0.807551 -6.730297 3.495632 9 1 0 -3.077996 -6.795919 2.410002 10 1 0 -4.152791 -4.638175 1.762251 11 1 0 -3.114107 -2.478419 2.340869 12 1 0 -1.096733 -2.706694 4.217582 13 1 0 -0.929992 -2.613230 2.469285 14 1 0 -3.442104 -3.321859 3.903187 15 8 0 -1.110163 -2.329065 0.453768 16 6 0 -1.885643 -4.553850 0.616521 17 6 0 -0.544757 -4.539334 1.099186 18 1 0 -2.439102 -5.412632 0.223949 19 1 0 0.137284 -5.384996 1.200828 20 6 0 -0.072694 -3.123855 0.994877 21 8 0 1.008796 -2.567590 1.109373 22 6 0 -2.183216 -3.177959 0.132519 23 8 0 -3.074928 -2.695897 -0.547339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402639 0.000000 3 C 2.390522 1.381593 0.000000 4 C 2.697611 2.381452 1.403949 0.000000 5 C 2.505794 2.863742 2.500724 1.492711 0.000000 6 C 1.488661 2.531786 2.926842 2.496222 1.514410 7 H 1.104612 2.148222 3.377892 3.802132 3.490404 8 H 2.166500 1.098636 2.163113 3.391546 3.954394 9 H 3.382571 2.164259 1.098234 2.171541 3.484323 10 H 3.797160 3.383126 2.168471 1.103602 2.202806 11 H 3.363515 3.874980 3.421345 2.155469 1.126708 12 H 2.179879 3.258369 3.801150 3.439982 2.227154 13 H 2.130133 3.309237 3.649492 3.019771 2.093305 14 H 3.147226 3.319368 2.915985 2.122154 1.124903 15 O 3.597379 4.460608 4.432217 3.574604 3.211844 16 C 2.879139 2.956600 2.553974 2.081985 2.794640 17 C 2.117932 2.611234 2.920737 2.866834 3.168255 18 H 3.583500 3.232902 2.516901 2.295498 3.444041 19 H 2.302079 2.553532 3.163869 3.548762 3.991705 20 C 2.719769 3.719987 4.092243 3.665173 3.389849 21 O 3.353698 4.532612 5.134932 4.796353 4.328967 22 C 3.722022 4.154914 3.724336 2.754980 2.911975 23 O 4.861820 5.197223 4.544619 3.408265 3.588034 6 7 8 9 10 6 C 0.000000 7 H 2.194858 0.000000 8 H 3.503847 2.457765 0.000000 9 H 4.023436 4.281045 2.517502 0.000000 10 H 3.476315 4.901217 4.309549 2.496123 0.000000 11 H 2.160234 4.279246 4.973142 4.318205 2.465403 12 H 1.120712 2.474602 4.098075 4.890247 4.370213 13 H 1.124463 2.630282 4.244834 4.702374 3.871270 14 H 2.192827 4.046597 4.327172 3.798851 2.611776 15 O 2.990551 4.153947 5.358671 5.258518 4.037537 16 C 3.006854 3.753624 3.766760 3.108883 2.541607 17 C 2.645379 2.671650 3.257657 3.636992 3.669786 18 H 3.890361 4.482626 3.886143 2.664676 2.429585 19 H 3.312088 2.542590 2.822884 3.713601 4.390636 20 C 2.618823 3.024633 4.449743 4.951614 4.419188 21 O 3.276255 3.266554 5.130446 6.022646 5.599602 22 C 3.261807 4.543073 5.081543 4.367745 2.944058 23 O 4.243593 5.726539 6.145160 5.055300 3.204440 11 12 13 14 15 11 H 0.000000 12 H 2.764771 0.000000 13 H 2.192036 1.758716 0.000000 14 H 1.805495 2.445003 2.978076 0.000000 15 O 2.756674 3.782735 2.043409 4.280431 0.000000 16 C 2.964779 4.123349 2.848159 3.839603 2.361679 17 C 3.520043 3.658912 2.394880 4.211803 2.370978 18 H 3.680569 5.007311 3.893019 4.349039 3.365603 19 H 4.507708 4.218638 3.229667 4.936730 3.384219 20 C 3.387990 3.407127 1.780331 4.455379 1.414508 21 O 4.303819 3.756803 2.368616 5.308939 2.230851 22 C 2.496542 4.253267 2.711082 3.977869 1.405442 23 O 2.896649 5.159248 3.702378 4.509305 2.235415 16 17 18 19 20 16 C 0.000000 17 C 1.425184 0.000000 18 H 1.094503 2.262130 0.000000 19 H 2.263725 1.091172 2.755508 0.000000 20 C 2.339834 1.495762 3.381231 2.280190 0.000000 21 O 3.544842 2.510260 4.556999 2.950538 1.221539 22 C 1.488584 2.339302 2.251133 3.375947 2.280547 23 O 2.494185 3.537099 2.894791 4.539344 3.402203 21 22 23 21 O 0.000000 22 C 3.393484 0.000000 23 O 4.408849 1.220549 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367693 -1.346565 0.135958 2 6 0 -2.349770 -0.651911 -0.585413 3 6 0 -2.298150 0.728635 -0.600512 4 6 0 -1.327940 1.349948 0.201821 5 6 0 -0.929336 0.714319 1.492278 6 6 0 -0.730827 -0.780902 1.356834 7 1 0 -1.390412 -2.450127 0.093489 8 1 0 -3.004949 -1.201132 -1.275412 9 1 0 -2.826298 1.308263 -1.369413 10 1 0 -1.219968 2.447614 0.164279 11 1 0 0.026669 1.176153 1.869417 12 1 0 -0.973505 -1.368489 2.279789 13 1 0 0.383413 -0.900104 1.263684 14 1 0 -1.724866 0.958004 2.249348 15 8 0 1.971124 -0.020758 0.324830 16 6 0 0.214597 0.741923 -1.057363 17 6 0 0.207076 -0.682087 -1.114724 18 1 0 -0.198965 1.436787 -1.794973 19 1 0 -0.249104 -1.317076 -1.875871 20 6 0 1.319941 -1.147179 -0.230119 21 8 0 1.865844 -2.221051 -0.027765 22 6 0 1.385112 1.132430 -0.224728 23 8 0 1.968024 2.186614 -0.028131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2433858 0.9122850 0.6919749 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6876162765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999535 0.010729 0.006307 -0.027832 Ang= 3.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.254711059879E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 -0.000807112 0.000890756 0.008358663 2 6 0.004495841 -0.001442290 0.000855661 3 6 -0.003294476 -0.001633543 -0.001119213 4 6 -0.001380469 0.002489818 -0.003103990 5 6 -0.006593298 -0.000846523 0.005482081 6 6 -0.004297471 0.003371798 0.002200398 7 1 0.002207168 0.001338522 -0.006688176 8 1 -0.000340501 -0.001031704 0.002078748 9 1 -0.002717981 -0.001380735 0.004645562 10 1 0.000838711 0.000445700 -0.001978965 11 1 -0.000847683 -0.000868159 0.000896624 12 1 -0.006199980 -0.006607553 0.004836803 13 1 0.001672549 0.012461756 0.019862245 14 1 0.001711544 0.000352998 0.000965830 15 8 -0.000965219 0.002697924 -0.008496946 16 6 -0.003745236 0.000324321 0.009048154 17 6 -0.003869241 0.002391453 0.014605571 18 1 0.006371957 -0.000093077 -0.008189139 19 1 0.002404101 0.000840218 -0.010966030 20 6 0.014334017 -0.012176035 -0.033054870 21 8 0.000360540 0.000476693 0.004665830 22 6 0.003318896 -0.004525915 -0.009089711 23 8 -0.002656659 0.002523578 0.004184871 ------------------------------------------------------------------- Cartesian Forces: Max 0.033054870 RMS 0.006864198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025610051 RMS 0.002957610 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 --- -0.06725 0.00905 0.01371 0.01503 0.01774 Eigenvalues --- 0.02004 0.02100 0.02434 0.02654 0.02954 Eigenvalues --- 0.03183 0.03392 0.03610 0.03854 0.04098 Eigenvalues --- 0.04510 0.05159 0.05770 0.06564 0.06898 Eigenvalues --- 0.07195 0.07245 0.07570 0.08334 0.08536 Eigenvalues --- 0.08883 0.10026 0.10630 0.11060 0.12332 Eigenvalues --- 0.14031 0.14696 0.15430 0.15806 0.16797 Eigenvalues --- 0.18138 0.19261 0.21566 0.22562 0.24833 Eigenvalues --- 0.25251 0.26393 0.27590 0.30378 0.31018 Eigenvalues --- 0.31301 0.31399 0.31445 0.32349 0.32686 Eigenvalues --- 0.32743 0.33057 0.33140 0.34078 0.34093 Eigenvalues --- 0.35597 0.37896 0.41388 0.42242 0.43673 Eigenvalues --- 0.55472 0.96252 0.994101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D87 R17 D7 1 0.46642 0.44397 -0.21603 0.17024 0.16983 D94 D1 R20 R1 R7 1 0.16095 -0.15690 -0.14575 -0.14401 -0.14249 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05380 -0.14401 0.00085 -0.06725 2 R2 -0.00427 -0.00703 -0.00314 0.00905 3 R3 0.00484 0.00170 -0.00815 0.01371 4 R4 0.03920 0.46642 -0.00812 0.01503 5 R5 -0.03393 0.08955 0.00268 0.01774 6 R6 -0.00173 0.00039 0.00266 0.02004 7 R7 0.04681 -0.14249 -0.00135 0.02100 8 R8 -0.00178 -0.00214 0.00751 0.02434 9 R9 0.00631 -0.00613 0.00624 0.02654 10 R10 0.00473 -0.00168 -0.00852 0.02954 11 R11 0.04573 0.44397 -0.00543 0.03183 12 R12 -0.00675 0.02955 -0.00303 0.03392 13 R13 -0.00037 -0.00102 -0.00339 0.03610 14 R14 -0.00182 0.00254 0.00287 0.03854 15 R15 -0.00134 0.01421 0.00201 0.04098 16 R16 -0.02886 -0.02454 -0.00636 0.04510 17 R17 0.64046 0.17024 0.00215 0.05159 18 R18 -0.00513 -0.00163 0.00342 0.05770 19 R19 0.00886 0.02420 0.00047 0.06564 20 R20 0.03946 -0.14575 -0.00145 0.06898 21 R21 0.00791 -0.01553 0.00111 0.07195 22 R22 0.01530 0.02621 -0.00742 0.07245 23 R23 0.00757 -0.01191 0.00049 0.07570 24 R24 0.02909 0.01397 -0.00836 0.08334 25 R25 0.00135 0.02972 0.01632 0.08536 26 R26 0.00124 -0.00054 -0.00028 0.08883 27 A1 -0.04530 0.01012 0.00239 0.10026 28 A2 -0.00708 0.01933 -0.00416 0.10630 29 A3 0.08202 -0.09990 0.00802 0.11060 30 A4 0.00006 0.04175 -0.00086 0.12332 31 A5 0.06382 -0.04188 -0.00305 0.14031 32 A6 -0.04042 -0.01075 0.00511 0.14696 33 A7 -0.01129 0.03470 -0.00266 0.15430 34 A8 -0.01233 -0.00727 -0.00036 0.15806 35 A9 0.02473 -0.02348 0.00224 0.16797 36 A10 -0.01656 0.02964 0.00111 0.18138 37 A11 0.02102 -0.02490 0.00315 0.19261 38 A12 -0.00793 -0.00177 -0.00250 0.21566 39 A13 -0.04260 0.02127 0.00553 0.22562 40 A14 -0.01887 0.00515 -0.00136 0.24833 41 A15 0.09493 -0.07933 -0.00012 0.25251 42 A16 -0.00845 0.02939 0.00540 0.26393 43 A17 0.04883 -0.01713 0.00475 0.27590 44 A18 -0.00210 -0.01855 -0.00584 0.30378 45 A19 -0.02202 0.00792 -0.00028 0.31018 46 A20 -0.00195 -0.00221 0.00039 0.31301 47 A21 0.01167 0.00207 -0.00069 0.31399 48 A22 0.00793 0.00123 -0.00049 0.31445 49 A23 0.00477 -0.00336 -0.00910 0.32349 50 A24 0.00059 -0.00644 -0.00021 0.32686 51 A25 0.00973 0.01744 -0.00296 0.32743 52 A26 -0.01803 -0.02319 0.00005 0.33057 53 A27 -0.00120 0.00983 -0.00287 0.33140 54 A28 0.00702 -0.02031 -0.00004 0.34078 55 A29 -0.00999 0.01225 0.00112 0.34093 56 A30 0.01305 0.00862 0.00235 0.35597 57 A31 -0.02984 0.05633 0.00098 0.37896 58 A32 -0.00323 -0.00629 0.00115 0.41388 59 A33 -0.01125 -0.01905 0.00375 0.42242 60 A34 0.05749 -0.06492 0.00770 0.43673 61 A35 0.10731 -0.02559 0.01442 0.55472 62 A36 -0.03632 0.02525 0.00078 0.96252 63 A37 -0.00891 0.01816 0.00421 0.99410 64 A38 -0.02478 0.00879 0.000001000.00000 65 A39 -0.02062 0.01215 0.000001000.00000 66 A40 0.04907 -0.08418 0.000001000.00000 67 A41 0.12086 -0.06269 0.000001000.00000 68 A42 -0.02575 0.02237 0.000001000.00000 69 A43 -0.01107 0.03433 0.000001000.00000 70 A44 -0.01361 -0.00988 0.000001000.00000 71 A45 0.12408 -0.01953 0.000001000.00000 72 A46 -0.13360 0.00231 0.000001000.00000 73 A47 0.05838 -0.01851 0.000001000.00000 74 A48 0.01167 -0.02349 0.000001000.00000 75 A49 -0.01830 0.00504 0.000001000.00000 76 A50 0.00293 0.02338 0.000001000.00000 77 A51 0.01299 -0.02670 0.000001000.00000 78 A52 -0.00902 0.01035 0.000001000.00000 79 A53 -0.00659 0.00945 0.000001000.00000 80 D1 0.12628 -0.15690 0.000001000.00000 81 D2 0.13508 -0.13920 0.000001000.00000 82 D3 0.00441 0.02104 0.000001000.00000 83 D4 0.01321 0.03874 0.000001000.00000 84 D5 0.00355 -0.04455 0.000001000.00000 85 D6 0.01236 -0.02686 0.000001000.00000 86 D7 -0.16258 0.16983 0.000001000.00000 87 D8 -0.16039 0.13515 0.000001000.00000 88 D9 -0.15508 0.13888 0.000001000.00000 89 D10 -0.04221 0.00154 0.000001000.00000 90 D11 -0.04002 -0.03314 0.000001000.00000 91 D12 -0.03471 -0.02941 0.000001000.00000 92 D13 -0.02954 0.02562 0.000001000.00000 93 D14 -0.02735 -0.00906 0.000001000.00000 94 D15 -0.02204 -0.00533 0.000001000.00000 95 D16 -0.02040 0.01721 0.000001000.00000 96 D17 -0.00642 0.01941 0.000001000.00000 97 D18 0.00707 0.03385 0.000001000.00000 98 D19 0.01080 0.02085 0.000001000.00000 99 D20 0.02479 0.02305 0.000001000.00000 100 D21 0.03827 0.03748 0.000001000.00000 101 D22 -0.00505 -0.00545 0.000001000.00000 102 D23 0.00893 -0.00325 0.000001000.00000 103 D24 0.02242 0.01118 0.000001000.00000 104 D25 0.04025 0.00183 0.000001000.00000 105 D26 0.02272 0.01575 0.000001000.00000 106 D27 0.03608 -0.01833 0.000001000.00000 107 D28 0.01855 -0.00440 0.000001000.00000 108 D29 -0.16077 0.11512 0.000001000.00000 109 D30 -0.00596 -0.01486 0.000001000.00000 110 D31 -0.05582 0.05229 0.000001000.00000 111 D32 -0.14762 0.10475 0.000001000.00000 112 D33 0.00720 -0.02523 0.000001000.00000 113 D34 -0.04267 0.04192 0.000001000.00000 114 D35 0.11040 -0.10209 0.000001000.00000 115 D36 0.10429 -0.09673 0.000001000.00000 116 D37 0.11045 -0.10438 0.000001000.00000 117 D38 -0.04091 0.01626 0.000001000.00000 118 D39 -0.04702 0.02162 0.000001000.00000 119 D40 -0.04086 0.01397 0.000001000.00000 120 D41 -0.01885 -0.00408 0.000001000.00000 121 D42 -0.02495 0.00127 0.000001000.00000 122 D43 -0.01880 -0.00637 0.000001000.00000 123 D44 0.00921 0.01341 0.000001000.00000 124 D45 -0.01026 0.01266 0.000001000.00000 125 D46 -0.02252 0.01014 0.000001000.00000 126 D47 -0.00216 0.01198 0.000001000.00000 127 D48 -0.02163 0.01123 0.000001000.00000 128 D49 -0.03389 0.00871 0.000001000.00000 129 D50 0.00481 0.03133 0.000001000.00000 130 D51 -0.01466 0.03058 0.000001000.00000 131 D52 -0.02692 0.02806 0.000001000.00000 132 D53 0.04501 -0.04181 0.000001000.00000 133 D54 0.05513 -0.00549 0.000001000.00000 134 D55 0.04237 -0.01382 0.000001000.00000 135 D56 0.05645 -0.04508 0.000001000.00000 136 D57 0.06657 -0.00876 0.000001000.00000 137 D58 0.05381 -0.01709 0.000001000.00000 138 D59 0.04799 -0.03597 0.000001000.00000 139 D60 0.05811 0.00035 0.000001000.00000 140 D61 0.04535 -0.00798 0.000001000.00000 141 D62 0.05385 0.02644 0.000001000.00000 142 D63 0.04848 -0.00512 0.000001000.00000 143 D64 0.03931 0.00873 0.000001000.00000 144 D65 -0.05694 0.03404 0.000001000.00000 145 D66 -0.09407 0.05838 0.000001000.00000 146 D67 -0.06365 0.03845 0.000001000.00000 147 D68 0.11563 -0.03565 0.000001000.00000 148 D69 0.01233 -0.03517 0.000001000.00000 149 D70 -0.00773 -0.00556 0.000001000.00000 150 D71 -0.01293 0.03594 0.000001000.00000 151 D72 0.01020 0.09533 0.000001000.00000 152 D73 0.00670 -0.01702 0.000001000.00000 153 D74 0.04443 -0.10976 0.000001000.00000 154 D75 -0.11555 0.03509 0.000001000.00000 155 D76 -0.04404 0.07400 0.000001000.00000 156 D77 -0.00631 -0.01874 0.000001000.00000 157 D78 -0.16628 0.12611 0.000001000.00000 158 D79 0.11951 -0.04594 0.000001000.00000 159 D80 0.15724 -0.13868 0.000001000.00000 160 D81 -0.00274 0.00617 0.000001000.00000 161 D82 0.03709 -0.05184 0.000001000.00000 162 D83 0.00856 -0.12614 0.000001000.00000 163 D84 0.00952 -0.02654 0.000001000.00000 164 D85 -0.01901 -0.10084 0.000001000.00000 165 D86 0.16383 -0.14173 0.000001000.00000 166 D87 0.13530 -0.21603 0.000001000.00000 167 D88 -0.02411 0.01926 0.000001000.00000 168 D89 0.00379 -0.01468 0.000001000.00000 169 D90 0.07983 -0.00211 0.000001000.00000 170 D91 -0.00595 0.01769 0.000001000.00000 171 D92 0.02195 -0.01626 0.000001000.00000 172 D93 -0.07344 0.14115 0.000001000.00000 173 D94 -0.15923 0.16095 0.000001000.00000 174 D95 -0.13132 0.12701 0.000001000.00000 RFO step: Lambda0=1.078057623D-05 Lambda=-1.71988213D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.03550725 RMS(Int)= 0.00288140 Iteration 2 RMS(Cart)= 0.00341186 RMS(Int)= 0.00045208 Iteration 3 RMS(Cart)= 0.00000517 RMS(Int)= 0.00045205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65060 0.00149 0.00000 -0.00456 -0.00431 2.64629 R2 2.81316 0.00165 0.00000 0.01166 0.01112 2.82428 R3 2.08741 -0.00028 0.00000 -0.00098 -0.00098 2.08643 R4 4.00231 0.00823 0.00000 0.04733 0.04740 4.04971 R5 2.61083 0.00289 0.00000 0.02582 0.02590 2.63673 R6 2.07612 0.00119 0.00000 0.00587 0.00587 2.08199 R7 2.65308 0.00279 0.00000 0.00041 0.00023 2.65331 R8 2.07536 0.00113 0.00000 0.00455 0.00455 2.07992 R9 2.82082 0.00335 0.00000 0.01316 0.01297 2.83379 R10 2.08551 0.00013 0.00000 0.00126 0.00126 2.08677 R11 3.93438 0.00832 0.00000 0.03948 0.03952 3.97390 R12 2.86182 0.00305 0.00000 0.01561 0.01592 2.87774 R13 2.12917 -0.00096 0.00000 -0.00373 -0.00373 2.12544 R14 2.12576 -0.00013 0.00000 -0.00205 -0.00205 2.12371 R15 2.11784 -0.00065 0.00000 0.00031 0.00031 2.11815 R16 2.12493 0.00937 0.00000 -0.00958 -0.01010 2.11483 R17 3.36434 0.02561 0.00000 0.24090 0.24110 3.60544 R18 2.67303 0.00459 0.00000 -0.02152 -0.02167 2.65136 R19 2.65590 0.00096 0.00000 0.01549 0.01532 2.67122 R20 2.69321 0.00189 0.00000 -0.01391 -0.01412 2.67908 R21 2.06831 -0.00021 0.00000 -0.00160 -0.00160 2.06671 R22 2.81302 0.00146 0.00000 0.00981 0.00990 2.82292 R23 2.06202 -0.00017 0.00000 -0.00054 -0.00054 2.06148 R24 2.82658 -0.00091 0.00000 -0.00002 0.00065 2.82723 R25 2.30837 0.00097 0.00000 -0.00182 -0.00182 2.30655 R26 2.30650 0.00061 0.00000 -0.00130 -0.00130 2.30521 A1 2.13310 -0.00113 0.00000 -0.01950 -0.01960 2.11350 A2 2.04947 0.00049 0.00000 0.02280 0.02206 2.07153 A3 1.63235 -0.00048 0.00000 -0.00617 -0.00571 1.62665 A4 2.00419 0.00027 0.00000 0.01651 0.01653 2.02072 A5 1.61780 0.00347 0.00000 0.01823 0.01784 1.63564 A6 1.88182 -0.00238 0.00000 -0.05984 -0.05949 1.82233 A7 2.06500 -0.00002 0.00000 0.00790 0.00765 2.07265 A8 2.08630 0.00084 0.00000 0.00592 0.00603 2.09233 A9 2.11175 -0.00065 0.00000 -0.00987 -0.00993 2.10182 A10 2.05080 -0.00010 0.00000 0.00347 0.00284 2.05364 A11 2.11421 -0.00071 0.00000 -0.01032 -0.00999 2.10422 A12 2.09310 0.00095 0.00000 0.00935 0.00955 2.10265 A13 2.08305 -0.00162 0.00000 -0.03101 -0.03146 2.05159 A14 2.08098 0.00004 0.00000 0.00954 0.00961 2.09059 A15 1.60793 -0.00047 0.00000 0.00955 0.01024 1.61818 A16 2.01176 0.00031 0.00000 0.01118 0.01141 2.02317 A17 1.77282 0.00377 0.00000 0.02364 0.02345 1.79627 A18 1.76951 -0.00075 0.00000 -0.01334 -0.01364 1.75587 A19 1.95855 -0.00116 0.00000 -0.00228 -0.00273 1.95582 A20 1.91921 0.00046 0.00000 0.00020 0.00005 1.91925 A21 1.87625 0.00096 0.00000 0.00525 0.00565 1.88190 A22 1.90014 -0.00020 0.00000 0.00067 0.00109 1.90122 A23 1.94633 0.00020 0.00000 -0.00941 -0.00956 1.93677 A24 1.86083 -0.00020 0.00000 0.00606 0.00597 1.86680 A25 1.97408 0.00093 0.00000 0.00812 0.00811 1.98219 A26 1.96442 -0.00131 0.00000 -0.02465 -0.02478 1.93965 A27 1.89199 -0.00170 0.00000 -0.03383 -0.03480 1.85720 A28 1.99942 -0.00108 0.00000 -0.03287 -0.03412 1.96530 A29 1.81518 0.00051 0.00000 0.03794 0.03864 1.85382 A30 1.80001 0.00293 0.00000 0.05489 0.05543 1.85544 A31 2.22116 -0.00332 0.00000 0.01712 0.01542 2.23658 A32 1.88393 -0.00125 0.00000 -0.00032 -0.00058 1.88335 A33 1.88834 -0.00012 0.00000 0.01183 0.01158 1.89992 A34 1.51299 0.00158 0.00000 0.03223 0.03274 1.54573 A35 1.73927 0.00297 0.00000 0.00050 0.00073 1.74000 A36 2.22085 -0.00061 0.00000 -0.02376 -0.02424 2.19661 A37 1.86375 -0.00025 0.00000 0.00065 0.00053 1.86428 A38 2.10311 -0.00119 0.00000 0.00128 0.00052 2.10363 A39 1.86883 -0.00050 0.00000 -0.00280 -0.00284 1.86598 A40 1.48920 0.00131 0.00000 0.02458 0.02477 1.51397 A41 1.67741 0.00353 0.00000 0.04392 0.04434 1.72175 A42 2.22905 0.00017 0.00000 -0.00405 -0.00475 2.22430 A43 1.85767 0.00044 0.00000 0.00336 0.00266 1.86033 A44 2.14437 -0.00216 0.00000 -0.02272 -0.02392 2.12044 A45 1.37196 0.00276 0.00000 0.00828 0.00747 1.37943 A46 1.63253 -0.00214 0.00000 -0.05725 -0.05701 1.57552 A47 1.79066 -0.00005 0.00000 -0.01101 -0.01114 1.77952 A48 1.90385 0.00037 0.00000 0.00453 0.00414 1.90799 A49 2.01456 0.00099 0.00000 0.00688 0.00625 2.02081 A50 2.35155 -0.00127 0.00000 0.00106 -0.00085 2.35071 A51 1.90851 0.00074 0.00000 -0.00755 -0.00760 1.90091 A52 2.03372 -0.00200 0.00000 -0.00961 -0.00970 2.02402 A53 2.33534 0.00133 0.00000 0.01461 0.01447 2.34981 D1 0.53796 0.00220 0.00000 -0.00715 -0.00722 0.53074 D2 -2.81569 0.00301 0.00000 0.01215 0.01221 -2.80348 D3 -3.08526 0.00144 0.00000 0.04422 0.04448 -3.04079 D4 -0.15573 0.00225 0.00000 0.06352 0.06391 -0.09183 D5 -1.12746 -0.00147 0.00000 -0.02250 -0.02233 -1.14979 D6 1.80207 -0.00066 0.00000 -0.00320 -0.00290 1.79917 D7 -0.29751 -0.00252 0.00000 -0.00703 -0.00696 -0.30447 D8 2.00276 -0.00444 0.00000 -0.06988 -0.06997 1.93279 D9 -2.30087 -0.00262 0.00000 -0.03696 -0.03680 -2.33767 D10 -2.96892 -0.00185 0.00000 -0.05910 -0.05902 -3.02794 D11 -0.66865 -0.00377 0.00000 -0.12196 -0.12203 -0.79068 D12 1.31090 -0.00195 0.00000 -0.08904 -0.08886 1.22205 D13 1.37591 -0.00101 0.00000 -0.00491 -0.00490 1.37101 D14 -2.60701 -0.00293 0.00000 -0.06776 -0.06791 -2.67492 D15 -0.62746 -0.00111 0.00000 -0.03485 -0.03474 -0.66220 D16 1.03328 0.00040 0.00000 -0.00303 -0.00344 1.02983 D17 -1.20240 -0.00014 0.00000 -0.00640 -0.00627 -1.20867 D18 2.94098 0.00204 0.00000 0.01588 0.01520 2.95617 D19 -1.10515 0.00122 0.00000 0.01531 0.01502 -1.09013 D20 2.94236 0.00069 0.00000 0.01194 0.01219 2.95455 D21 0.80255 0.00286 0.00000 0.03422 0.03366 0.83621 D22 3.13293 0.00011 0.00000 0.00361 0.00383 3.13676 D23 0.89726 -0.00042 0.00000 0.00024 0.00100 0.89825 D24 -1.24255 0.00176 0.00000 0.02252 0.02246 -1.22009 D25 -0.09092 0.00111 0.00000 0.04235 0.04280 -0.04812 D26 2.81174 0.00190 0.00000 0.05548 0.05568 2.86742 D27 -3.01722 0.00009 0.00000 0.02072 0.02122 -2.99600 D28 -0.11456 0.00089 0.00000 0.03385 0.03410 -0.08046 D29 -0.56904 -0.00393 0.00000 -0.06440 -0.06401 -0.63305 D30 3.07628 -0.00125 0.00000 -0.04514 -0.04515 3.03113 D31 1.25573 -0.00012 0.00000 -0.03700 -0.03714 1.21859 D32 2.80847 -0.00448 0.00000 -0.07456 -0.07409 2.73438 D33 0.17060 -0.00181 0.00000 -0.05531 -0.05522 0.11538 D34 -1.64995 -0.00067 0.00000 -0.04717 -0.04722 -1.69716 D35 0.76377 0.00297 0.00000 0.04563 0.04509 0.80886 D36 2.88147 0.00226 0.00000 0.04508 0.04466 2.92613 D37 -1.38247 0.00280 0.00000 0.05528 0.05494 -1.32752 D38 -2.86233 0.00036 0.00000 0.02727 0.02706 -2.83527 D39 -0.74464 -0.00035 0.00000 0.02672 0.02664 -0.71800 D40 1.27461 0.00018 0.00000 0.03692 0.03692 1.31153 D41 -0.96635 0.00174 0.00000 0.02930 0.02907 -0.93728 D42 1.15135 0.00103 0.00000 0.02875 0.02864 1.17999 D43 -3.11259 0.00157 0.00000 0.03895 0.03892 -3.07366 D44 -1.04019 -0.00035 0.00000 0.00950 0.00937 -1.03082 D45 1.19823 -0.00043 0.00000 -0.00168 -0.00142 1.19681 D46 -2.98381 -0.00128 0.00000 0.00489 0.00483 -2.97898 D47 1.06378 -0.00152 0.00000 -0.01621 -0.01641 1.04737 D48 -2.98099 -0.00160 0.00000 -0.02739 -0.02720 -3.00819 D49 -0.87984 -0.00246 0.00000 -0.02082 -0.02095 -0.90080 D50 -3.14149 -0.00015 0.00000 -0.00064 -0.00087 3.14083 D51 -0.90307 -0.00023 0.00000 -0.01182 -0.01166 -0.91473 D52 1.19808 -0.00109 0.00000 -0.00525 -0.00541 1.19266 D53 -0.31417 -0.00018 0.00000 -0.01493 -0.01489 -0.32906 D54 -2.59708 0.00186 0.00000 0.04463 0.04402 -2.55306 D55 1.73478 -0.00144 0.00000 -0.02823 -0.02867 1.70612 D56 -2.44278 0.00013 0.00000 -0.01414 -0.01391 -2.45668 D57 1.55750 0.00218 0.00000 0.04541 0.04501 1.60251 D58 -0.39382 -0.00112 0.00000 -0.02745 -0.02768 -0.42150 D59 1.79205 0.00038 0.00000 -0.01644 -0.01626 1.77579 D60 -0.49086 0.00242 0.00000 0.04311 0.04265 -0.44821 D61 -2.44218 -0.00087 0.00000 -0.02974 -0.03004 -2.47222 D62 0.35920 0.00251 0.00000 0.07195 0.07173 0.43092 D63 -1.74588 0.00198 0.00000 0.05872 0.05941 -1.68647 D64 2.44518 0.00173 0.00000 0.05643 0.05466 2.49984 D65 2.19956 -0.00216 0.00000 -0.05562 -0.05596 2.14360 D66 0.30126 -0.00293 0.00000 -0.07120 -0.07121 0.23005 D67 -2.09722 -0.00070 0.00000 -0.04589 -0.04708 -2.14430 D68 -1.63059 0.00152 0.00000 0.01751 0.01762 -1.61297 D69 -0.06291 0.00010 0.00000 -0.04223 -0.04212 -0.10503 D70 2.93068 0.00047 0.00000 0.02696 0.02746 2.95814 D71 0.10789 -0.00032 0.00000 0.01428 0.01422 0.12211 D72 -2.93581 -0.00102 0.00000 0.03536 0.03505 -2.90076 D73 -0.00863 0.00033 0.00000 0.00005 0.00027 -0.00836 D74 1.69229 0.00172 0.00000 0.02877 0.02888 1.72117 D75 -1.78761 -0.00357 0.00000 -0.04887 -0.04897 -1.83658 D76 -1.75380 -0.00141 0.00000 -0.04186 -0.04120 -1.79499 D77 -0.05288 -0.00001 0.00000 -0.01314 -0.01259 -0.06546 D78 2.75041 -0.00531 0.00000 -0.09078 -0.09043 2.65998 D79 1.84960 0.00353 0.00000 0.00577 0.00614 1.85574 D80 -2.73266 0.00492 0.00000 0.03449 0.03475 -2.69791 D81 0.07063 -0.00037 0.00000 -0.04315 -0.04310 0.02753 D82 1.85018 0.00134 0.00000 0.03318 0.03306 1.88324 D83 -1.41288 0.00193 0.00000 0.00469 0.00432 -1.40856 D84 -0.11270 0.00038 0.00000 0.01990 0.01998 -0.09273 D85 2.90742 0.00096 0.00000 -0.00859 -0.00876 2.89866 D86 -2.83003 0.00474 0.00000 0.07162 0.07217 -2.75786 D87 0.19009 0.00533 0.00000 0.04313 0.04343 0.23352 D88 -1.92472 -0.00061 0.00000 0.04078 0.04048 -1.88424 D89 1.40547 -0.00142 0.00000 -0.04821 -0.04874 1.35674 D90 1.37407 0.00238 0.00000 0.04327 0.04212 1.41619 D91 -0.00757 0.00019 0.00000 0.05401 0.05422 0.04665 D92 -2.96056 -0.00062 0.00000 -0.03498 -0.03500 -2.99556 D93 -2.08542 -0.00207 0.00000 -0.02554 -0.02588 -2.11130 D94 2.81613 -0.00426 0.00000 -0.01480 -0.01379 2.80234 D95 -0.13686 -0.00506 0.00000 -0.10379 -0.10300 -0.23987 Item Value Threshold Converged? Maximum Force 0.025610 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.151802 0.001800 NO RMS Displacement 0.037721 0.001200 NO Predicted change in Energy=-1.068569D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642286 -4.575082 3.227642 2 6 0 -1.340433 -5.788836 3.247499 3 6 0 -2.631876 -5.829031 2.720790 4 6 0 -3.182099 -4.625687 2.251081 5 6 0 -2.849761 -3.371223 3.002477 6 6 0 -1.362879 -3.268645 3.315026 7 1 0 0.412124 -4.564691 3.554950 8 1 0 -0.812363 -6.721700 3.501942 9 1 0 -3.109465 -6.791640 2.482654 10 1 0 -4.157085 -4.633867 1.732672 11 1 0 -3.159656 -2.471192 2.403365 12 1 0 -1.162488 -2.761299 4.294211 13 1 0 -0.921949 -2.610873 2.524240 14 1 0 -3.460504 -3.363232 3.945818 15 8 0 -1.074574 -2.332407 0.405386 16 6 0 -1.871093 -4.551163 0.608557 17 6 0 -0.536911 -4.532687 1.087639 18 1 0 -2.389652 -5.418530 0.190402 19 1 0 0.151065 -5.375569 1.166867 20 6 0 -0.040260 -3.132078 0.914546 21 8 0 1.044719 -2.585434 1.032052 22 6 0 -2.170349 -3.175132 0.110063 23 8 0 -3.050529 -2.685432 -0.578082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400358 0.000000 3 C 2.405775 1.395300 0.000000 4 C 2.721559 2.395308 1.404070 0.000000 5 C 2.524465 2.860588 2.483474 1.499575 0.000000 6 C 1.494546 2.521196 2.918741 2.506612 1.522836 7 H 1.104092 2.159748 3.400046 3.823903 3.517028 8 H 2.170745 1.101741 2.172022 3.401995 3.952993 9 H 3.399281 2.172574 1.100644 2.179508 3.469426 10 H 3.819974 3.400321 2.175099 1.104269 2.217154 11 H 3.382741 3.876712 3.413853 2.159986 1.124733 12 H 2.167484 3.208310 3.747764 3.424785 2.210763 13 H 2.105018 3.285983 3.649524 3.040127 2.126805 14 H 3.150668 3.296348 2.875324 2.131534 1.123817 15 O 3.630646 4.482766 4.473552 3.620412 3.312900 16 C 2.893119 2.962676 2.583266 2.102897 2.842692 17 C 2.143015 2.624605 2.955768 2.891240 3.219453 18 H 3.604097 3.253280 2.574887 2.345841 3.508693 19 H 2.348825 2.593143 3.219482 3.584387 4.048682 20 C 2.791972 3.767159 4.153618 3.726707 3.508552 21 O 3.409589 4.567159 5.185567 4.849191 4.434750 22 C 3.743546 4.166980 3.751278 2.776996 2.977601 23 O 4.884050 5.214463 4.576029 3.433083 3.651167 6 7 8 9 10 6 C 0.000000 7 H 2.210867 0.000000 8 H 3.501655 2.480900 0.000000 9 H 4.019316 4.302408 2.514064 0.000000 10 H 3.489307 4.919669 4.321634 2.513158 0.000000 11 H 2.166903 4.297266 4.978300 4.321467 2.474238 12 H 1.120875 2.505620 4.054017 4.828676 4.362981 13 H 1.119118 2.580604 4.226915 4.718662 3.896818 14 H 2.192459 4.073515 4.299882 3.744070 2.645327 15 O 3.070125 4.136800 5.378039 5.323588 4.069432 16 C 3.037780 3.727531 3.768794 3.172624 2.548771 17 C 2.690962 2.643731 3.270551 3.696887 3.678581 18 H 3.929318 4.460849 3.892607 2.767306 2.473481 19 H 3.368344 2.535472 2.862314 3.790463 4.407994 20 C 2.744134 3.037888 4.491786 5.027065 4.457908 21 O 3.387517 3.268432 5.163119 6.087171 5.634332 22 C 3.306439 4.524079 5.091867 4.426089 2.950913 23 O 4.283059 5.709950 6.160149 5.121770 3.218765 11 12 13 14 15 11 H 0.000000 12 H 2.765527 0.000000 13 H 2.245318 1.792563 0.000000 14 H 1.807044 2.400954 3.005194 0.000000 15 O 2.891150 3.913392 2.142518 4.392030 0.000000 16 C 3.034470 4.158097 2.887116 3.882618 2.366136 17 C 3.586041 3.716351 2.430112 4.252553 2.365541 18 H 3.765224 5.040640 3.934958 4.412950 3.361518 19 H 4.574408 4.282536 3.261498 4.981517 3.367919 20 C 3.519089 3.580364 1.907917 4.576037 1.403041 21 O 4.423835 3.942635 2.468817 5.421442 2.224440 22 C 2.594898 4.323672 2.775814 4.051284 1.413550 23 O 2.991126 5.225868 3.763086 4.592730 2.235226 16 17 18 19 20 16 C 0.000000 17 C 1.417710 0.000000 18 H 1.093656 2.241072 0.000000 19 H 2.253991 1.090889 2.722237 0.000000 20 C 2.336532 1.496105 3.357364 2.265728 0.000000 21 O 3.541947 2.509270 4.530972 2.932856 1.220575 22 C 1.493825 2.338104 2.255523 3.368638 2.277351 23 O 2.506020 3.536277 2.914987 4.531213 3.389566 21 22 23 21 O 0.000000 22 C 3.396243 0.000000 23 O 4.401544 1.219864 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354703 -1.379925 0.144166 2 6 0 -2.323040 -0.717884 -0.620705 3 6 0 -2.318655 0.677148 -0.647665 4 6 0 -1.371380 1.341580 0.147704 5 6 0 -1.039281 0.738783 1.480021 6 6 0 -0.794981 -0.761271 1.384185 7 1 0 -1.297573 -2.481161 0.089074 8 1 0 -2.949705 -1.287579 -1.325383 9 1 0 -2.880913 1.223761 -1.419998 10 1 0 -1.266210 2.438387 0.074454 11 1 0 -0.122495 1.231297 1.906585 12 1 0 -1.134297 -1.312348 2.299356 13 1 0 0.314904 -0.894365 1.330651 14 1 0 -1.888497 0.963988 2.180793 15 8 0 1.990851 0.014744 0.353356 16 6 0 0.230661 0.717492 -1.063145 17 6 0 0.259021 -0.699660 -1.091004 18 1 0 -0.151906 1.366294 -1.856103 19 1 0 -0.139713 -1.355898 -1.865859 20 6 0 1.401118 -1.121218 -0.221387 21 8 0 1.956304 -2.182991 0.011445 22 6 0 1.376160 1.155970 -0.210454 23 8 0 1.943706 2.218438 -0.017785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367472 0.8886382 0.6794352 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.3708102952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.007655 0.011233 -0.010780 Ang= 1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.363554663252E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006643500 0.000028359 0.003790178 2 6 -0.004718643 -0.001879216 -0.001741084 3 6 0.007631596 -0.000655474 -0.000847054 4 6 0.001493498 0.001916555 0.004659856 5 6 0.001128526 -0.002940601 -0.002119058 6 6 -0.003701273 -0.004016822 0.000499742 7 1 0.000116144 0.001420271 -0.004470528 8 1 -0.001360390 0.000992762 0.000989089 9 1 -0.000934141 0.000803613 0.003288576 10 1 0.002216248 0.000694320 -0.001039212 11 1 -0.000215820 -0.000643049 0.000397310 12 1 -0.003817854 -0.003735789 0.001641707 13 1 0.000342738 0.014194671 0.013568106 14 1 0.001206344 -0.000232739 0.000394446 15 8 -0.007726327 0.002306095 -0.008643091 16 6 -0.007191586 0.003838876 0.005608186 17 6 0.001615116 0.003317723 0.009400375 18 1 0.002532888 0.000397545 -0.004600585 19 1 0.001115653 -0.000168075 -0.006984247 20 6 0.009762543 -0.012742481 -0.014972702 21 8 0.002558727 0.000702290 0.003299647 22 6 0.007445645 -0.004895118 -0.007770664 23 8 -0.002856133 0.001296283 0.005651009 ------------------------------------------------------------------- Cartesian Forces: Max 0.014972702 RMS 0.005081113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015751298 RMS 0.002131173 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06774 0.00916 0.01377 0.01670 0.01863 Eigenvalues --- 0.01996 0.02117 0.02438 0.02652 0.02863 Eigenvalues --- 0.03291 0.03399 0.03648 0.03949 0.04150 Eigenvalues --- 0.04452 0.05163 0.05754 0.06583 0.06921 Eigenvalues --- 0.07039 0.07215 0.07547 0.07970 0.08275 Eigenvalues --- 0.08731 0.09985 0.10631 0.10878 0.12394 Eigenvalues --- 0.13934 0.14627 0.15497 0.15849 0.16848 Eigenvalues --- 0.18168 0.19188 0.21735 0.22511 0.24741 Eigenvalues --- 0.25292 0.26451 0.27742 0.30447 0.31055 Eigenvalues --- 0.31302 0.31401 0.31445 0.32319 0.32686 Eigenvalues --- 0.32738 0.33057 0.33144 0.34078 0.34100 Eigenvalues --- 0.35664 0.37953 0.41409 0.42370 0.43637 Eigenvalues --- 0.55352 0.96252 0.993951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D87 D7 D94 1 0.45956 0.43964 -0.22188 0.16862 0.15925 D1 D86 D8 R20 D9 1 -0.15264 -0.14989 0.14607 -0.14501 0.14472 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05396 -0.14286 -0.00399 -0.06774 2 R2 -0.00198 -0.00784 -0.00058 0.00916 3 R3 0.00514 0.00221 0.00578 0.01377 4 R4 -0.00545 0.45956 0.00502 0.01670 5 R5 -0.03219 0.09017 -0.00339 0.01863 6 R6 -0.00183 0.00056 0.00280 0.01996 7 R7 0.04722 -0.14098 -0.00118 0.02117 8 R8 -0.00185 -0.00192 0.00697 0.02438 9 R9 0.00897 -0.00575 0.00386 0.02652 10 R10 0.00513 -0.00120 0.00338 0.02863 11 R11 0.00185 0.43964 -0.00386 0.03291 12 R12 -0.00425 0.03016 -0.00020 0.03399 13 R13 -0.00079 -0.00051 -0.00199 0.03648 14 R14 -0.00200 0.00289 -0.00209 0.03949 15 R15 -0.00127 0.01431 0.00023 0.04150 16 R16 -0.02711 -0.02369 -0.00347 0.04452 17 R17 0.61293 0.13912 0.00122 0.05163 18 R18 -0.00629 -0.00047 0.00169 0.05754 19 R19 0.00756 0.02353 0.00222 0.06583 20 R20 0.04238 -0.14501 -0.00042 0.06921 21 R21 0.00871 -0.01557 -0.00077 0.07039 22 R22 0.01560 0.02630 0.00249 0.07215 23 R23 0.00866 -0.01216 0.00124 0.07547 24 R24 0.02779 0.01410 0.00783 0.07970 25 R25 0.00104 0.02954 -0.00234 0.08275 26 R26 0.00102 -0.00024 0.00070 0.08731 27 A1 -0.04572 0.01098 0.00098 0.09985 28 A2 -0.00437 0.01284 0.00004 0.10631 29 A3 0.07998 -0.10042 0.00489 0.10878 30 A4 0.00192 0.03735 0.00033 0.12394 31 A5 0.06561 -0.04454 -0.00319 0.13934 32 A6 -0.03505 -0.00088 0.00416 0.14627 33 A7 -0.01274 0.03538 -0.00177 0.15497 34 A8 -0.01011 -0.00937 -0.00028 0.15849 35 A9 0.02519 -0.02313 0.00035 0.16848 36 A10 -0.01767 0.03117 0.00246 0.18168 37 A11 0.02258 -0.02482 0.00241 0.19188 38 A12 -0.00595 -0.00425 -0.00083 0.21735 39 A13 -0.04604 0.02635 0.00092 0.22511 40 A14 -0.01859 0.00373 -0.00037 0.24741 41 A15 0.09286 -0.08169 -0.00179 0.25292 42 A16 -0.00885 0.02904 0.00309 0.26451 43 A17 0.04834 -0.01995 -0.00208 0.27742 44 A18 0.00254 -0.01561 -0.00494 0.30447 45 A19 -0.02151 0.00861 -0.00053 0.31055 46 A20 -0.00224 -0.00369 0.00028 0.31302 47 A21 0.01181 0.00278 -0.00032 0.31401 48 A22 0.00862 0.00021 -0.00035 0.31445 49 A23 0.00316 -0.00126 -0.00823 0.32319 50 A24 0.00107 -0.00746 -0.00005 0.32686 51 A25 0.00822 0.01895 -0.00332 0.32738 52 A26 -0.01791 -0.02092 0.00046 0.33057 53 A27 -0.00379 0.01047 -0.00014 0.33144 54 A28 0.00252 -0.01486 0.00024 0.34078 55 A29 -0.00311 0.00566 -0.00155 0.34100 56 A30 0.01518 0.00283 -0.00091 0.35664 57 A31 -0.05133 0.05680 -0.00101 0.37953 58 A32 -0.00263 -0.00594 0.00677 0.41409 59 A33 -0.00984 -0.01956 -0.00684 0.42370 60 A34 0.06475 -0.06941 0.01128 0.43637 61 A35 0.10276 -0.02487 0.00755 0.55352 62 A36 -0.04127 0.03026 -0.00074 0.96252 63 A37 -0.00954 0.01766 0.00521 0.99395 64 A38 -0.02963 0.01231 0.000001000.00000 65 A39 -0.01587 0.01395 0.000001000.00000 66 A40 0.05646 -0.08907 0.000001000.00000 67 A41 0.11824 -0.06837 0.000001000.00000 68 A42 -0.03145 0.02710 0.000001000.00000 69 A43 -0.01177 0.03487 0.000001000.00000 70 A44 -0.02225 -0.00144 0.000001000.00000 71 A45 0.11488 -0.02169 0.000001000.00000 72 A46 -0.12066 0.01032 0.000001000.00000 73 A47 0.04440 -0.01469 0.000001000.00000 74 A48 0.01281 -0.02469 0.000001000.00000 75 A49 -0.01494 0.00262 0.000001000.00000 76 A50 0.00091 0.02366 0.000001000.00000 77 A51 0.01339 -0.02658 0.000001000.00000 78 A52 -0.00922 0.01074 0.000001000.00000 79 A53 -0.00672 0.00768 0.000001000.00000 80 D1 0.12725 -0.15264 0.000001000.00000 81 D2 0.14368 -0.13847 0.000001000.00000 82 D3 0.00108 0.01756 0.000001000.00000 83 D4 0.01751 0.03173 0.000001000.00000 84 D5 0.00679 -0.04014 0.000001000.00000 85 D6 0.02323 -0.02597 0.000001000.00000 86 D7 -0.16640 0.16862 0.000001000.00000 87 D8 -0.17145 0.14607 0.000001000.00000 88 D9 -0.16470 0.14472 0.000001000.00000 89 D10 -0.04266 0.00859 0.000001000.00000 90 D11 -0.04772 -0.01397 0.000001000.00000 91 D12 -0.04096 -0.01531 0.000001000.00000 92 D13 -0.03808 0.02474 0.000001000.00000 93 D14 -0.04313 0.00219 0.000001000.00000 94 D15 -0.03637 0.00084 0.000001000.00000 95 D16 -0.01982 0.01547 0.000001000.00000 96 D17 -0.00320 0.01494 0.000001000.00000 97 D18 0.00813 0.03096 0.000001000.00000 98 D19 0.01052 0.02017 0.000001000.00000 99 D20 0.02713 0.01964 0.000001000.00000 100 D21 0.03846 0.03566 0.000001000.00000 101 D22 -0.00549 -0.00453 0.000001000.00000 102 D23 0.01112 -0.00505 0.000001000.00000 103 D24 0.02245 0.01097 0.000001000.00000 104 D25 0.03925 -0.00263 0.000001000.00000 105 D26 0.03324 0.00731 0.000001000.00000 106 D27 0.02676 -0.01849 0.000001000.00000 107 D28 0.02075 -0.00855 0.000001000.00000 108 D29 -0.15574 0.12033 0.000001000.00000 109 D30 -0.00263 -0.00935 0.000001000.00000 110 D31 -0.05789 0.05728 0.000001000.00000 111 D32 -0.15361 0.11319 0.000001000.00000 112 D33 -0.00050 -0.01649 0.000001000.00000 113 D34 -0.05576 0.05014 0.000001000.00000 114 D35 0.10247 -0.10513 0.000001000.00000 115 D36 0.09743 -0.10164 0.000001000.00000 116 D37 0.10416 -0.11094 0.000001000.00000 117 D38 -0.04711 0.01202 0.000001000.00000 118 D39 -0.05215 0.01551 0.000001000.00000 119 D40 -0.04542 0.00621 0.000001000.00000 120 D41 -0.01912 -0.00643 0.000001000.00000 121 D42 -0.02417 -0.00294 0.000001000.00000 122 D43 -0.01744 -0.01224 0.000001000.00000 123 D44 0.00950 0.01219 0.000001000.00000 124 D45 -0.01075 0.01179 0.000001000.00000 125 D46 -0.02154 0.00975 0.000001000.00000 126 D47 -0.00287 0.01243 0.000001000.00000 127 D48 -0.02312 0.01203 0.000001000.00000 128 D49 -0.03391 0.00999 0.000001000.00000 129 D50 0.00533 0.03113 0.000001000.00000 130 D51 -0.01493 0.03073 0.000001000.00000 131 D52 -0.02572 0.02869 0.000001000.00000 132 D53 0.05095 -0.04020 0.000001000.00000 133 D54 0.06657 -0.01454 0.000001000.00000 134 D55 0.04884 -0.01355 0.000001000.00000 135 D56 0.06194 -0.04135 0.000001000.00000 136 D57 0.07756 -0.01568 0.000001000.00000 137 D58 0.05983 -0.01469 0.000001000.00000 138 D59 0.05352 -0.03163 0.000001000.00000 139 D60 0.06913 -0.00597 0.000001000.00000 140 D61 0.05140 -0.00498 0.000001000.00000 141 D62 0.05718 0.01790 0.000001000.00000 142 D63 0.05119 -0.01256 0.000001000.00000 143 D64 0.04216 0.00034 0.000001000.00000 144 D65 -0.06524 0.04146 0.000001000.00000 145 D66 -0.09556 0.06738 0.000001000.00000 146 D67 -0.06916 0.04273 0.000001000.00000 147 D68 0.10549 -0.03693 0.000001000.00000 148 D69 0.01398 -0.02831 0.000001000.00000 149 D70 0.00107 -0.01019 0.000001000.00000 150 D71 -0.01709 0.03485 0.000001000.00000 151 D72 0.00116 0.09131 0.000001000.00000 152 D73 0.00674 -0.01627 0.000001000.00000 153 D74 0.05528 -0.11167 0.000001000.00000 154 D75 -0.11430 0.04084 0.000001000.00000 155 D76 -0.05067 0.07691 0.000001000.00000 156 D77 -0.00214 -0.01849 0.000001000.00000 157 D78 -0.17171 0.13402 0.000001000.00000 158 D79 0.11516 -0.04482 0.000001000.00000 159 D80 0.16369 -0.14021 0.000001000.00000 160 D81 -0.00589 0.01229 0.000001000.00000 161 D82 0.04201 -0.05557 0.000001000.00000 162 D83 0.01918 -0.12757 0.000001000.00000 163 D84 0.01444 -0.02980 0.000001000.00000 164 D85 -0.00839 -0.10180 0.000001000.00000 165 D86 0.17413 -0.14989 0.000001000.00000 166 D87 0.15130 -0.22188 0.000001000.00000 167 D88 -0.02879 0.01132 0.000001000.00000 168 D89 -0.01160 -0.00947 0.000001000.00000 169 D90 0.07333 -0.00743 0.000001000.00000 170 D91 -0.00474 0.01027 0.000001000.00000 171 D92 0.01245 -0.01051 0.000001000.00000 172 D93 -0.08680 0.14155 0.000001000.00000 173 D94 -0.16487 0.15925 0.000001000.00000 174 D95 -0.14768 0.13846 0.000001000.00000 RFO step: Lambda0=2.347279337D-04 Lambda=-8.70342195D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.03003199 RMS(Int)= 0.00275750 Iteration 2 RMS(Cart)= 0.00322070 RMS(Int)= 0.00032329 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00032327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64629 -0.00057 0.00000 -0.02361 -0.02359 2.62270 R2 2.82428 -0.00162 0.00000 -0.00787 -0.00806 2.81622 R3 2.08643 -0.00120 0.00000 -0.00604 -0.00604 2.08039 R4 4.04971 0.00318 0.00000 0.09454 0.09497 4.14468 R5 2.63673 -0.00858 0.00000 -0.01382 -0.01399 2.62275 R6 2.08199 -0.00126 0.00000 -0.00466 -0.00466 2.07733 R7 2.65331 -0.00047 0.00000 -0.02211 -0.02229 2.63102 R8 2.07992 -0.00101 0.00000 -0.00460 -0.00460 2.07531 R9 2.83379 -0.00337 0.00000 -0.01675 -0.01688 2.81691 R10 2.08677 -0.00147 0.00000 -0.00672 -0.00672 2.08005 R11 3.97390 0.00162 0.00000 0.07376 0.07360 4.04750 R12 2.87774 -0.00398 0.00000 -0.01481 -0.01461 2.86313 R13 2.12544 -0.00067 0.00000 -0.00452 -0.00452 2.12092 R14 2.12371 -0.00033 0.00000 -0.00230 -0.00230 2.12141 R15 2.11815 -0.00094 0.00000 -0.00127 -0.00127 2.11688 R16 2.11483 0.00728 0.00000 -0.00521 -0.00519 2.10964 R17 3.60544 0.01575 0.00000 0.23874 0.23884 3.84428 R18 2.65136 0.00818 0.00000 0.00369 0.00369 2.65505 R19 2.67122 -0.00211 0.00000 0.00386 0.00370 2.67493 R20 2.67908 0.00204 0.00000 -0.01454 -0.01444 2.66464 R21 2.06671 0.00024 0.00000 -0.00054 -0.00054 2.06617 R22 2.82292 -0.00269 0.00000 -0.00793 -0.00801 2.81491 R23 2.06148 0.00033 0.00000 0.00101 0.00101 2.06249 R24 2.82723 -0.00246 0.00000 -0.00548 -0.00543 2.82180 R25 2.30655 0.00291 0.00000 0.00231 0.00231 2.30887 R26 2.30521 -0.00061 0.00000 -0.00259 -0.00259 2.30262 A1 2.11350 0.00033 0.00000 0.00484 0.00495 2.11845 A2 2.07153 0.00017 0.00000 0.01789 0.01648 2.08801 A3 1.62665 -0.00014 0.00000 -0.00975 -0.00994 1.61671 A4 2.02072 -0.00072 0.00000 0.00437 0.00328 2.02400 A5 1.63564 0.00259 0.00000 0.00939 0.00920 1.64484 A6 1.82233 -0.00191 0.00000 -0.06578 -0.06512 1.75721 A7 2.07265 -0.00005 0.00000 0.00259 0.00259 2.07524 A8 2.09233 0.00067 0.00000 0.00894 0.00897 2.10129 A9 2.10182 -0.00046 0.00000 -0.01008 -0.01013 2.09169 A10 2.05364 0.00028 0.00000 0.00068 0.00044 2.05408 A11 2.10422 -0.00031 0.00000 -0.00845 -0.00841 2.09582 A12 2.10265 0.00034 0.00000 0.01129 0.01132 2.11397 A13 2.05159 -0.00058 0.00000 -0.00954 -0.00951 2.04207 A14 2.09059 0.00015 0.00000 0.01128 0.01116 2.10175 A15 1.61818 0.00018 0.00000 0.00517 0.00531 1.62348 A16 2.02317 -0.00008 0.00000 0.00563 0.00570 2.02888 A17 1.79627 0.00250 0.00000 0.01488 0.01470 1.81097 A18 1.75587 -0.00165 0.00000 -0.03412 -0.03406 1.72181 A19 1.95582 0.00063 0.00000 0.00336 0.00350 1.95931 A20 1.91925 0.00048 0.00000 0.01322 0.01292 1.93217 A21 1.88190 -0.00059 0.00000 -0.01364 -0.01376 1.86815 A22 1.90122 -0.00020 0.00000 0.00900 0.00891 1.91013 A23 1.93677 -0.00061 0.00000 -0.02054 -0.02083 1.91594 A24 1.86680 0.00028 0.00000 0.00892 0.00910 1.87590 A25 1.98219 -0.00161 0.00000 -0.00802 -0.00837 1.97381 A26 1.93965 0.00003 0.00000 -0.01947 -0.02018 1.91947 A27 1.85720 0.00128 0.00000 0.00678 0.00581 1.86301 A28 1.96530 -0.00031 0.00000 -0.03384 -0.03505 1.93024 A29 1.85382 0.00058 0.00000 0.03389 0.03494 1.88876 A30 1.85544 0.00030 0.00000 0.02924 0.02959 1.88503 A31 2.23658 -0.00557 0.00000 -0.02314 -0.02352 2.21306 A32 1.88335 -0.00120 0.00000 -0.00248 -0.00242 1.88093 A33 1.89992 -0.00148 0.00000 -0.00238 -0.00230 1.89762 A34 1.54573 0.00100 0.00000 0.00898 0.00902 1.55475 A35 1.74000 0.00221 0.00000 0.00557 0.00544 1.74545 A36 2.19661 0.00011 0.00000 -0.00270 -0.00275 2.19386 A37 1.86428 0.00055 0.00000 0.00342 0.00346 1.86774 A38 2.10363 -0.00160 0.00000 -0.00758 -0.00767 2.09596 A39 1.86598 -0.00168 0.00000 -0.01499 -0.01484 1.85114 A40 1.51397 0.00149 0.00000 0.01172 0.01168 1.52565 A41 1.72175 0.00231 0.00000 0.02975 0.03005 1.75179 A42 2.22430 -0.00015 0.00000 -0.00093 -0.00104 2.22326 A43 1.86033 0.00035 0.00000 0.00466 0.00437 1.86470 A44 2.12044 -0.00114 0.00000 -0.01505 -0.01509 2.10535 A45 1.37943 0.00077 0.00000 -0.00276 -0.00289 1.37654 A46 1.57552 0.00018 0.00000 -0.02869 -0.02885 1.54667 A47 1.77952 -0.00056 0.00000 -0.01640 -0.01639 1.76313 A48 1.90799 -0.00118 0.00000 -0.00508 -0.00535 1.90264 A49 2.02081 0.00221 0.00000 0.01071 0.01017 2.03098 A50 2.35071 -0.00104 0.00000 -0.00074 -0.00155 2.34916 A51 1.90091 0.00160 0.00000 -0.00233 -0.00253 1.89839 A52 2.02402 -0.00095 0.00000 -0.00382 -0.00395 2.02006 A53 2.34981 -0.00040 0.00000 0.00989 0.00980 2.35961 D1 0.53074 0.00126 0.00000 -0.02465 -0.02483 0.50591 D2 -2.80348 0.00213 0.00000 -0.01732 -0.01747 -2.82096 D3 -3.04079 0.00052 0.00000 0.04785 0.04816 -2.99262 D4 -0.09183 0.00139 0.00000 0.05518 0.05552 -0.03631 D5 -1.14979 -0.00174 0.00000 -0.03029 -0.03011 -1.17989 D6 1.79917 -0.00087 0.00000 -0.02296 -0.02275 1.77642 D7 -0.30447 -0.00129 0.00000 0.01808 0.01801 -0.28646 D8 1.93279 -0.00303 0.00000 -0.05183 -0.05182 1.88097 D9 -2.33767 -0.00194 0.00000 -0.02320 -0.02385 -2.36152 D10 -3.02794 -0.00077 0.00000 -0.05559 -0.05553 -3.08346 D11 -0.79068 -0.00251 0.00000 -0.12550 -0.12535 -0.91603 D12 1.22205 -0.00142 0.00000 -0.09686 -0.09738 1.12466 D13 1.37101 0.00018 0.00000 0.01300 0.01263 1.38364 D14 -2.67492 -0.00156 0.00000 -0.05692 -0.05719 -2.73211 D15 -0.66220 -0.00047 0.00000 -0.02828 -0.02922 -0.69142 D16 1.02983 0.00046 0.00000 0.00827 0.00795 1.03778 D17 -1.20867 0.00039 0.00000 0.00774 0.00762 -1.20105 D18 2.95617 0.00126 0.00000 0.02051 0.01977 2.97594 D19 -1.09013 -0.00013 0.00000 0.00348 0.00314 -1.08699 D20 2.95455 -0.00020 0.00000 0.00296 0.00281 2.95736 D21 0.83621 0.00068 0.00000 0.01572 0.01496 0.85117 D22 3.13676 0.00018 0.00000 0.00958 0.00978 -3.13666 D23 0.89825 0.00011 0.00000 0.00905 0.00944 0.90770 D24 -1.22009 0.00099 0.00000 0.02182 0.02160 -1.19850 D25 -0.04812 0.00025 0.00000 0.02948 0.02973 -0.01839 D26 2.86742 0.00181 0.00000 0.04825 0.04825 2.91567 D27 -2.99600 -0.00075 0.00000 0.01994 0.02025 -2.97575 D28 -0.08046 0.00081 0.00000 0.03871 0.03877 -0.04169 D29 -0.63305 -0.00097 0.00000 -0.02559 -0.02547 -0.65852 D30 3.03113 0.00008 0.00000 -0.04218 -0.04228 2.98885 D31 1.21859 0.00187 0.00000 -0.00759 -0.00768 1.21091 D32 2.73438 -0.00244 0.00000 -0.04167 -0.04150 2.69288 D33 0.11538 -0.00139 0.00000 -0.05826 -0.05831 0.05707 D34 -1.69716 0.00040 0.00000 -0.02366 -0.02371 -1.72087 D35 0.80886 0.00084 0.00000 0.01991 0.01970 0.82856 D36 2.92613 0.00135 0.00000 0.04279 0.04274 2.96887 D37 -1.32752 0.00160 0.00000 0.05285 0.05267 -1.27485 D38 -2.83527 -0.00010 0.00000 0.03778 0.03769 -2.79758 D39 -0.71800 0.00041 0.00000 0.06066 0.06072 -0.65728 D40 1.31153 0.00066 0.00000 0.07072 0.07065 1.38219 D41 -0.93728 -0.00061 0.00000 0.00846 0.00832 -0.92896 D42 1.17999 -0.00010 0.00000 0.03135 0.03135 1.21134 D43 -3.07366 0.00016 0.00000 0.04140 0.04128 -3.03238 D44 -1.03082 -0.00008 0.00000 0.00448 0.00441 -1.02641 D45 1.19681 0.00011 0.00000 0.00470 0.00463 1.20144 D46 -2.97898 -0.00117 0.00000 -0.00096 -0.00104 -2.98003 D47 1.04737 -0.00017 0.00000 -0.00127 -0.00118 1.04619 D48 -3.00819 0.00001 0.00000 -0.00105 -0.00096 -3.00915 D49 -0.90080 -0.00127 0.00000 -0.00670 -0.00663 -0.90743 D50 3.14083 0.00000 0.00000 -0.00270 -0.00277 3.13805 D51 -0.91473 0.00018 0.00000 -0.00248 -0.00256 -0.91729 D52 1.19266 -0.00110 0.00000 -0.00814 -0.00823 1.18443 D53 -0.32906 0.00031 0.00000 -0.01635 -0.01606 -0.34513 D54 -2.55306 0.00191 0.00000 0.04693 0.04639 -2.50667 D55 1.70612 0.00137 0.00000 0.00903 0.00885 1.71497 D56 -2.45668 -0.00058 0.00000 -0.04146 -0.04116 -2.49784 D57 1.60251 0.00103 0.00000 0.02182 0.02130 1.62381 D58 -0.42150 0.00048 0.00000 -0.01608 -0.01624 -0.43774 D59 1.77579 -0.00044 0.00000 -0.04581 -0.04537 1.73042 D60 -0.44821 0.00117 0.00000 0.01747 0.01709 -0.43112 D61 -2.47222 0.00062 0.00000 -0.02043 -0.02045 -2.49267 D62 0.43092 0.00038 0.00000 0.05497 0.05468 0.48560 D63 -1.68647 0.00129 0.00000 0.04310 0.04246 -1.64401 D64 2.49984 0.00120 0.00000 0.05031 0.04915 2.54899 D65 2.14360 -0.00250 0.00000 -0.04873 -0.04851 2.09509 D66 0.23005 -0.00121 0.00000 -0.04957 -0.04935 0.18070 D67 -2.14430 -0.00004 0.00000 -0.03619 -0.03645 -2.18075 D68 -1.61297 0.00031 0.00000 0.00258 0.00271 -1.61025 D69 -0.10503 0.00104 0.00000 -0.02836 -0.02836 -0.13339 D70 2.95814 0.00087 0.00000 0.02354 0.02379 2.98193 D71 0.12211 -0.00091 0.00000 0.01145 0.01155 0.13366 D72 -2.90076 -0.00262 0.00000 -0.01548 -0.01520 -2.91596 D73 -0.00836 -0.00005 0.00000 -0.00443 -0.00428 -0.01264 D74 1.72117 0.00049 0.00000 -0.00158 -0.00142 1.71975 D75 -1.83658 -0.00211 0.00000 -0.03362 -0.03364 -1.87022 D76 -1.79499 -0.00023 0.00000 -0.01310 -0.01305 -1.80804 D77 -0.06546 0.00031 0.00000 -0.01025 -0.01018 -0.07564 D78 2.65998 -0.00229 0.00000 -0.04228 -0.04240 2.61757 D79 1.85574 0.00209 0.00000 0.00244 0.00249 1.85823 D80 -2.69791 0.00263 0.00000 0.00529 0.00536 -2.69255 D81 0.02753 0.00003 0.00000 -0.02675 -0.02686 0.00066 D82 1.88324 -0.00021 0.00000 0.01119 0.01122 1.89446 D83 -1.40856 0.00195 0.00000 0.04360 0.04375 -1.36481 D84 -0.09273 0.00035 0.00000 0.01047 0.01042 -0.08231 D85 2.89866 0.00251 0.00000 0.04289 0.04295 2.94161 D86 -2.75786 0.00197 0.00000 0.02353 0.02344 -2.73442 D87 0.23352 0.00413 0.00000 0.05595 0.05597 0.28949 D88 -1.88424 0.00016 0.00000 0.03893 0.03857 -1.84567 D89 1.35674 0.00016 0.00000 -0.02751 -0.02775 1.32899 D90 1.41619 0.00027 0.00000 0.02239 0.02234 1.43853 D91 0.04665 -0.00069 0.00000 0.03522 0.03527 0.08192 D92 -2.99556 -0.00068 0.00000 -0.03122 -0.03105 -3.02661 D93 -2.11130 -0.00188 0.00000 -0.00361 -0.00361 -2.11491 D94 2.80234 -0.00284 0.00000 0.00922 0.00932 2.81166 D95 -0.23987 -0.00283 0.00000 -0.05722 -0.05700 -0.29686 Item Value Threshold Converged? Maximum Force 0.015751 0.000450 NO RMS Force 0.002131 0.000300 NO Maximum Displacement 0.128985 0.001800 NO RMS Displacement 0.032247 0.001200 NO Predicted change in Energy=-5.102262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664558 -4.563198 3.252097 2 6 0 -1.349724 -5.770151 3.254356 3 6 0 -2.637779 -5.811265 2.739106 4 6 0 -3.183038 -4.621356 2.264516 5 6 0 -2.863522 -3.379742 3.024990 6 6 0 -1.385401 -3.261550 3.336004 7 1 0 0.401820 -4.542100 3.524797 8 1 0 -0.825911 -6.706626 3.493193 9 1 0 -3.117861 -6.777367 2.533601 10 1 0 -4.138356 -4.625042 1.717779 11 1 0 -3.200223 -2.470476 2.459734 12 1 0 -1.230744 -2.802839 4.346212 13 1 0 -0.921707 -2.587595 2.576359 14 1 0 -3.450818 -3.419212 3.980898 15 8 0 -1.046390 -2.340305 0.355493 16 6 0 -1.852420 -4.548424 0.587724 17 6 0 -0.525164 -4.530682 1.063504 18 1 0 -2.366835 -5.415300 0.164211 19 1 0 0.161253 -5.375398 1.144036 20 6 0 -0.006741 -3.147061 0.847710 21 8 0 1.083007 -2.609607 0.975717 22 6 0 -2.151488 -3.180618 0.079270 23 8 0 -3.045705 -2.679512 -0.579511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387874 0.000000 3 C 2.390488 1.387897 0.000000 4 C 2.705815 2.379191 1.392274 0.000000 5 C 2.507505 2.838705 2.458657 1.490643 0.000000 6 C 1.490282 2.510183 2.902721 2.495728 1.515104 7 H 1.100897 2.156190 3.386334 3.800762 3.501905 8 H 2.162972 1.099276 2.157124 3.378467 3.929278 9 H 3.381934 2.158768 1.098209 2.173715 3.442384 10 H 3.798056 3.383610 2.168402 1.100713 2.210153 11 H 3.381851 3.865699 3.399304 2.159790 1.122340 12 H 2.148608 3.164056 3.689603 3.384068 2.178166 13 H 2.103747 3.282003 3.655604 3.057294 2.144624 14 H 3.098887 3.235642 2.815138 2.112540 1.122602 15 O 3.671153 4.501030 4.501300 3.662353 3.392435 16 C 2.917210 2.975945 2.615340 2.141844 2.885898 17 C 2.193268 2.648776 2.985076 2.918038 3.261902 18 H 3.627515 3.272527 2.619215 2.389104 3.546019 19 H 2.405318 2.625325 3.250970 3.606707 4.082878 20 C 2.866922 3.804754 4.194965 3.777532 3.599429 21 O 3.471657 4.593410 5.215784 4.889507 4.513061 22 C 3.766871 4.174887 3.772467 2.813382 3.037088 23 O 4.888696 5.208353 4.581212 3.446463 3.676403 6 7 8 9 10 6 C 0.000000 7 H 2.206719 0.000000 8 H 3.493750 2.488674 0.000000 9 H 4.000780 4.285679 2.485731 0.000000 10 H 3.472251 4.887269 4.296205 2.517832 0.000000 11 H 2.165001 4.289604 4.964913 4.308312 2.464294 12 H 1.120203 2.522899 4.016352 4.758534 4.322418 13 H 1.116373 2.543885 4.220922 4.730657 3.903227 14 H 2.169492 4.038779 4.234984 3.671884 2.654891 15 O 3.138004 4.121857 5.381314 5.359354 4.078738 16 C 3.070374 3.702436 3.762088 3.218069 2.551157 17 C 2.741342 2.630093 3.275450 3.732406 3.673165 18 H 3.957540 4.440886 3.888971 2.834304 2.485230 19 H 3.415438 2.533827 2.874926 3.827401 4.402142 20 C 2.847002 3.046284 4.510003 5.069559 4.473444 21 O 3.476927 3.270527 5.173705 6.119193 5.645819 22 C 3.346603 4.499408 5.083774 4.460293 2.952747 23 O 4.292626 5.674505 6.142642 5.146755 3.202579 11 12 13 14 15 11 H 0.000000 12 H 2.747383 0.000000 13 H 2.284503 1.809479 0.000000 14 H 1.810204 2.332831 3.010103 0.000000 15 O 3.013930 4.021662 2.238067 4.482062 0.000000 16 C 3.104652 4.190439 2.943764 3.917095 2.362077 17 C 3.653745 3.776169 2.494306 4.278552 2.360235 18 H 3.825696 5.060118 3.987828 4.441451 3.351978 19 H 4.633482 4.337009 3.316052 4.992145 3.360357 20 C 3.640704 3.722391 2.034304 4.663969 1.404993 21 O 4.535166 4.092801 2.565428 5.499286 2.234175 22 C 2.696434 4.381470 2.845960 4.119210 1.415510 23 O 3.050342 5.250909 3.805171 4.637737 2.233059 16 17 18 19 20 16 C 0.000000 17 C 1.410067 0.000000 18 H 1.093371 2.232270 0.000000 19 H 2.246830 1.091421 2.711620 0.000000 20 C 2.331940 1.493231 3.343969 2.254222 0.000000 21 O 3.539249 2.506881 4.520162 2.920199 1.221799 22 C 1.489584 2.331592 2.246640 3.361482 2.278501 23 O 2.505833 3.532627 2.915222 4.530231 3.389818 21 22 23 21 O 0.000000 22 C 3.404649 0.000000 23 O 4.412469 1.218492 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359164 -1.389218 0.163753 2 6 0 -2.296662 -0.762983 -0.645643 3 6 0 -2.325074 0.623918 -0.689906 4 6 0 -1.415886 1.315388 0.106130 5 6 0 -1.128614 0.748227 1.454395 6 6 0 -0.846293 -0.739453 1.402991 7 1 0 -1.230028 -2.480826 0.102999 8 1 0 -2.884720 -1.345564 -1.368964 9 1 0 -2.902280 1.138050 -1.470011 10 1 0 -1.299343 2.404896 0.001441 11 1 0 -0.260674 1.276956 1.930602 12 1 0 -1.266980 -1.251790 2.305979 13 1 0 0.260536 -0.885027 1.407986 14 1 0 -2.032205 0.941540 2.091883 15 8 0 2.010940 0.051393 0.374472 16 6 0 0.260799 0.697060 -1.074502 17 6 0 0.315810 -0.711924 -1.079693 18 1 0 -0.105708 1.324263 -1.891661 19 1 0 -0.051479 -1.386567 -1.855035 20 6 0 1.468255 -1.103022 -0.214447 21 8 0 2.024150 -2.158816 0.048373 22 6 0 1.376112 1.173610 -0.209727 23 8 0 1.899559 2.251729 0.010239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2344416 0.8711527 0.6707628 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9735356132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.006221 0.010078 -0.009170 Ang= 1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.419053102729E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001308697 0.001636355 0.004552372 2 6 0.009193943 -0.004137788 0.005348812 3 6 -0.005859941 -0.005722217 -0.007386435 4 6 -0.008033698 0.000939039 0.004443268 5 6 -0.000885324 0.002740629 -0.003832525 6 6 0.000831558 -0.004564862 0.001839908 7 1 0.001484923 0.001050623 -0.001746340 8 1 0.000664439 -0.000759903 0.001584651 9 1 -0.001751461 -0.000957193 0.000659267 10 1 -0.000115156 0.000480927 -0.001847914 11 1 -0.000449449 0.000042396 -0.000424884 12 1 -0.000511437 -0.000530786 0.001322573 13 1 0.000504641 0.013075509 0.008529264 14 1 -0.001359295 0.001000605 0.001445558 15 8 -0.003474825 0.000638046 -0.007441011 16 6 0.000692588 0.000393967 -0.000267320 17 6 0.000590663 0.000896369 -0.001461657 18 1 0.000136542 -0.000093473 -0.000737250 19 1 -0.000307459 -0.000293212 -0.002540869 20 6 0.006220319 -0.006037619 -0.003114551 21 8 -0.001909706 -0.000739532 0.000664610 22 6 0.007222878 -0.000442468 -0.002759368 23 8 -0.004193441 0.001384590 0.003169842 ------------------------------------------------------------------- Cartesian Forces: Max 0.013075509 RMS 0.003686435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010989195 RMS 0.001811713 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06883 0.00894 0.01057 0.01531 0.01874 Eigenvalues --- 0.01961 0.02131 0.02284 0.02632 0.02844 Eigenvalues --- 0.03262 0.03394 0.03656 0.03961 0.04338 Eigenvalues --- 0.04440 0.05165 0.05761 0.06508 0.06766 Eigenvalues --- 0.07017 0.07309 0.07572 0.07742 0.08110 Eigenvalues --- 0.08704 0.09998 0.10567 0.10792 0.12450 Eigenvalues --- 0.13838 0.14617 0.15553 0.15882 0.16908 Eigenvalues --- 0.18198 0.19142 0.21739 0.22511 0.24848 Eigenvalues --- 0.25329 0.26526 0.27842 0.30531 0.31092 Eigenvalues --- 0.31304 0.31405 0.31448 0.32269 0.32686 Eigenvalues --- 0.32737 0.33058 0.33152 0.34078 0.34109 Eigenvalues --- 0.35670 0.37950 0.41568 0.42616 0.43595 Eigenvalues --- 0.55241 0.96253 0.993961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 D87 R17 D7 1 0.46885 0.44681 -0.21201 0.16899 0.16718 D94 D1 R20 D86 D8 1 0.15467 -0.15226 -0.14516 -0.14508 0.14248 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05514 -0.14013 0.00222 -0.06883 2 R2 0.00049 -0.00543 -0.00260 0.00894 3 R3 0.00556 0.00289 0.00870 0.01057 4 R4 -0.03764 0.46885 -0.00066 0.01531 5 R5 -0.03252 0.09886 -0.00162 0.01874 6 R6 -0.00204 0.00161 0.00083 0.01961 7 R7 0.04816 -0.13700 -0.00068 0.02131 8 R8 -0.00200 -0.00077 -0.00301 0.02284 9 R9 0.01063 -0.00294 0.00072 0.02632 10 R10 0.00555 -0.00047 -0.00099 0.02844 11 R11 -0.03097 0.44681 0.00123 0.03262 12 R12 -0.00269 0.03417 -0.00038 0.03394 13 R13 -0.00085 -0.00045 -0.00081 0.03656 14 R14 -0.00203 0.00465 -0.00082 0.03961 15 R15 -0.00122 0.01532 -0.00152 0.04338 16 R16 -0.02511 -0.02182 -0.00089 0.04440 17 R17 0.58793 0.16899 0.00020 0.05165 18 R18 -0.00585 0.00022 0.00071 0.05761 19 R19 0.00595 0.02254 -0.00218 0.06508 20 R20 0.04572 -0.14516 -0.00107 0.06766 21 R21 0.00941 -0.01532 -0.00077 0.07017 22 R22 0.01506 0.02615 0.00141 0.07309 23 R23 0.00948 -0.01222 0.00179 0.07572 24 R24 0.02602 0.01339 0.00458 0.07742 25 R25 0.00087 0.02806 -0.00025 0.08110 26 R26 0.00098 0.00025 0.00123 0.08704 27 A1 -0.04382 0.01062 0.00002 0.09998 28 A2 -0.00178 0.00908 0.00063 0.10567 29 A3 0.07788 -0.10167 0.00160 0.10792 30 A4 0.00395 0.03300 0.00069 0.12450 31 A5 0.06626 -0.04362 -0.00375 0.13838 32 A6 -0.02761 -0.00574 0.00225 0.14617 33 A7 -0.01316 0.03470 -0.00122 0.15553 34 A8 -0.00955 -0.00945 0.00112 0.15882 35 A9 0.02573 -0.02274 0.00200 0.16908 36 A10 -0.01788 0.03051 0.00338 0.18198 37 A11 0.02399 -0.02409 0.00206 0.19142 38 A12 -0.00582 -0.00406 -0.00078 0.21739 39 A13 -0.04570 0.02697 0.00361 0.22511 40 A14 -0.01739 0.00381 0.00117 0.24848 41 A15 0.09079 -0.08266 -0.00040 0.25329 42 A16 -0.00826 0.02868 0.00574 0.26526 43 A17 0.04668 -0.01997 0.00482 0.27842 44 A18 0.00695 -0.01900 0.00014 0.30531 45 A19 -0.02004 0.00969 -0.00044 0.31092 46 A20 -0.00283 -0.00282 0.00195 0.31304 47 A21 0.01140 0.00117 0.00081 0.31405 48 A22 0.00882 0.00111 0.00076 0.31448 49 A23 0.00231 -0.00253 -0.00554 0.32269 50 A24 0.00120 -0.00743 0.00037 0.32686 51 A25 0.00708 0.01826 -0.00045 0.32737 52 A26 -0.01670 -0.02270 -0.00016 0.33058 53 A27 -0.00454 0.01172 -0.00168 0.33152 54 A28 0.00073 -0.01582 0.00014 0.34078 55 A29 0.00081 0.00619 0.00143 0.34109 56 A30 0.01329 0.00349 -0.00114 0.35670 57 A31 -0.06500 0.04917 0.00153 0.37950 58 A32 -0.00154 -0.00691 -0.00718 0.41568 59 A33 -0.00872 -0.01722 0.01147 0.42616 60 A34 0.06842 -0.07071 0.00171 0.43595 61 A35 0.10062 -0.02455 0.00875 0.55241 62 A36 -0.04326 0.03136 0.00210 0.96253 63 A37 -0.00986 0.01712 -0.00027 0.99396 64 A38 -0.03098 0.01266 0.000001000.00000 65 A39 -0.01197 0.01405 0.000001000.00000 66 A40 0.06067 -0.08862 0.000001000.00000 67 A41 0.11542 -0.06540 0.000001000.00000 68 A42 -0.03482 0.02774 0.000001000.00000 69 A43 -0.01239 0.03523 0.000001000.00000 70 A44 -0.02527 0.00010 0.000001000.00000 71 A45 0.11114 -0.02184 0.000001000.00000 72 A46 -0.11221 0.01115 0.000001000.00000 73 A47 0.03639 -0.01590 0.000001000.00000 74 A48 0.01320 -0.02463 0.000001000.00000 75 A49 -0.01330 0.00171 0.000001000.00000 76 A50 -0.00026 0.02349 0.000001000.00000 77 A51 0.01354 -0.02557 0.000001000.00000 78 A52 -0.00832 0.01161 0.000001000.00000 79 A53 -0.00685 0.00809 0.000001000.00000 80 D1 0.13082 -0.15226 0.000001000.00000 81 D2 0.15208 -0.13926 0.000001000.00000 82 D3 -0.00428 0.02652 0.000001000.00000 83 D4 0.01697 0.03952 0.000001000.00000 84 D5 0.00971 -0.03919 0.000001000.00000 85 D6 0.03097 -0.02619 0.000001000.00000 86 D7 -0.17119 0.16718 0.000001000.00000 87 D8 -0.17781 0.14248 0.000001000.00000 88 D9 -0.17332 0.14133 0.000001000.00000 89 D10 -0.04011 -0.00097 0.000001000.00000 90 D11 -0.04673 -0.02567 0.000001000.00000 91 D12 -0.04224 -0.02682 0.000001000.00000 92 D13 -0.04419 0.02167 0.000001000.00000 93 D14 -0.05081 -0.00302 0.000001000.00000 94 D15 -0.04632 -0.00417 0.000001000.00000 95 D16 -0.01901 0.01589 0.000001000.00000 96 D17 -0.00035 0.01360 0.000001000.00000 97 D18 0.00762 0.03364 0.000001000.00000 98 D19 0.00952 0.02130 0.000001000.00000 99 D20 0.02817 0.01902 0.000001000.00000 100 D21 0.03615 0.03906 0.000001000.00000 101 D22 -0.00618 -0.00082 0.000001000.00000 102 D23 0.01247 -0.00310 0.000001000.00000 103 D24 0.02045 0.01694 0.000001000.00000 104 D25 0.03735 -0.00151 0.000001000.00000 105 D26 0.03806 0.01062 0.000001000.00000 106 D27 0.02002 -0.01583 0.000001000.00000 107 D28 0.02073 -0.00371 0.000001000.00000 108 D29 -0.15169 0.11968 0.000001000.00000 109 D30 0.00238 -0.01496 0.000001000.00000 110 D31 -0.05818 0.05717 0.000001000.00000 111 D32 -0.15611 0.10986 0.000001000.00000 112 D33 -0.00205 -0.02478 0.000001000.00000 113 D34 -0.06260 0.04735 0.000001000.00000 114 D35 0.09644 -0.10434 0.000001000.00000 115 D36 0.09154 -0.09807 0.000001000.00000 116 D37 0.09807 -0.10777 0.000001000.00000 117 D38 -0.05323 0.01737 0.000001000.00000 118 D39 -0.05813 0.02364 0.000001000.00000 119 D40 -0.05160 0.01393 0.000001000.00000 120 D41 -0.02076 -0.00530 0.000001000.00000 121 D42 -0.02566 0.00097 0.000001000.00000 122 D43 -0.01913 -0.00874 0.000001000.00000 123 D44 0.00827 0.01289 0.000001000.00000 124 D45 -0.01224 0.01330 0.000001000.00000 125 D46 -0.02190 0.01031 0.000001000.00000 126 D47 -0.00254 0.01178 0.000001000.00000 127 D48 -0.02306 0.01219 0.000001000.00000 128 D49 -0.03271 0.00920 0.000001000.00000 129 D50 0.00588 0.02933 0.000001000.00000 130 D51 -0.01463 0.02974 0.000001000.00000 131 D52 -0.02429 0.02675 0.000001000.00000 132 D53 0.05605 -0.03907 0.000001000.00000 133 D54 0.07221 -0.01061 0.000001000.00000 134 D55 0.05519 -0.00949 0.000001000.00000 135 D56 0.06717 -0.04295 0.000001000.00000 136 D57 0.08333 -0.01450 0.000001000.00000 137 D58 0.06631 -0.01338 0.000001000.00000 138 D59 0.05913 -0.03311 0.000001000.00000 139 D60 0.07529 -0.00465 0.000001000.00000 140 D61 0.05827 -0.00353 0.000001000.00000 141 D62 0.05560 0.02546 0.000001000.00000 142 D63 0.04932 -0.00654 0.000001000.00000 143 D64 0.04049 0.00688 0.000001000.00000 144 D65 -0.06660 0.03519 0.000001000.00000 145 D66 -0.09386 0.06074 0.000001000.00000 146 D67 -0.07117 0.03627 0.000001000.00000 147 D68 0.10075 -0.03576 0.000001000.00000 148 D69 0.01678 -0.02600 0.000001000.00000 149 D70 0.00514 -0.00726 0.000001000.00000 150 D71 -0.02034 0.03224 0.000001000.00000 151 D72 -0.00547 0.08422 0.000001000.00000 152 D73 0.00672 -0.01627 0.000001000.00000 153 D74 0.06282 -0.11065 0.000001000.00000 154 D75 -0.11236 0.03731 0.000001000.00000 155 D76 -0.05527 0.07600 0.000001000.00000 156 D77 0.00083 -0.01838 0.000001000.00000 157 D78 -0.17435 0.12958 0.000001000.00000 158 D79 0.11312 -0.04384 0.000001000.00000 159 D80 0.16922 -0.13822 0.000001000.00000 160 D81 -0.00596 0.00974 0.000001000.00000 161 D82 0.04514 -0.05003 0.000001000.00000 162 D83 0.02643 -0.11696 0.000001000.00000 163 D84 0.01673 -0.02669 0.000001000.00000 164 D85 -0.00198 -0.09361 0.000001000.00000 165 D86 0.17872 -0.14508 0.000001000.00000 166 D87 0.16000 -0.21201 0.000001000.00000 167 D88 -0.03470 0.01051 0.000001000.00000 168 D89 -0.01985 -0.01233 0.000001000.00000 169 D90 0.07020 -0.00568 0.000001000.00000 170 D91 -0.00640 0.01108 0.000001000.00000 171 D92 0.00846 -0.01176 0.000001000.00000 172 D93 -0.09396 0.13791 0.000001000.00000 173 D94 -0.17056 0.15467 0.000001000.00000 174 D95 -0.15571 0.13184 0.000001000.00000 RFO step: Lambda0=7.120607690D-05 Lambda=-7.04104331D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.03089389 RMS(Int)= 0.00361570 Iteration 2 RMS(Cart)= 0.00407360 RMS(Int)= 0.00050921 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00050914 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62270 0.00478 0.00000 0.02070 0.02079 2.64350 R2 2.81622 0.00377 0.00000 0.01805 0.01788 2.83411 R3 2.08039 0.00103 0.00000 0.00338 0.00338 2.08377 R4 4.14468 0.00501 0.00000 0.05331 0.05404 4.19872 R5 2.62275 0.01099 0.00000 0.04593 0.04602 2.66876 R6 2.07733 0.00131 0.00000 0.00573 0.00573 2.08306 R7 2.63102 0.00545 0.00000 0.02934 0.02933 2.66034 R8 2.07531 0.00148 0.00000 0.00623 0.00623 2.08154 R9 2.81691 0.00392 0.00000 0.01865 0.01866 2.83557 R10 2.08005 0.00102 0.00000 0.00416 0.00416 2.08421 R11 4.04750 0.00364 0.00000 0.03350 0.03269 4.08019 R12 2.86313 0.00549 0.00000 0.02335 0.02382 2.88695 R13 2.12092 0.00038 0.00000 -0.00101 -0.00101 2.11991 R14 2.12141 0.00191 0.00000 0.01022 0.01022 2.13163 R15 2.11688 0.00090 0.00000 0.00611 0.00611 2.12299 R16 2.10964 0.00596 0.00000 0.00558 0.00620 2.11584 R17 3.84428 0.00896 0.00000 0.25025 0.25048 4.09476 R18 2.65505 0.00402 0.00000 -0.00311 -0.00316 2.65189 R19 2.67493 -0.00237 0.00000 -0.00458 -0.00510 2.66983 R20 2.66464 0.00209 0.00000 0.00145 0.00130 2.66594 R21 2.06617 0.00030 0.00000 0.00303 0.00303 2.06920 R22 2.81491 0.00041 0.00000 0.00049 0.00020 2.81511 R23 2.06249 -0.00015 0.00000 0.00147 0.00147 2.06396 R24 2.82180 -0.00073 0.00000 -0.00442 -0.00466 2.81714 R25 2.30887 -0.00196 0.00000 -0.01068 -0.01068 2.29819 R26 2.30262 0.00193 0.00000 0.00207 0.00207 2.30468 A1 2.11845 0.00118 0.00000 0.00570 0.00589 2.12434 A2 2.08801 -0.00070 0.00000 0.01790 0.01709 2.10511 A3 1.61671 -0.00069 0.00000 0.00153 0.00136 1.61807 A4 2.02400 -0.00042 0.00000 -0.00482 -0.00590 2.01809 A5 1.64484 0.00040 0.00000 0.01202 0.01153 1.65637 A6 1.75721 0.00023 0.00000 -0.06902 -0.06822 1.68898 A7 2.07524 -0.00123 0.00000 -0.00811 -0.00792 2.06733 A8 2.10129 0.00018 0.00000 0.00215 0.00203 2.10332 A9 2.09169 0.00104 0.00000 0.00301 0.00282 2.09451 A10 2.05408 -0.00127 0.00000 -0.00471 -0.00473 2.04935 A11 2.09582 0.00128 0.00000 0.00593 0.00576 2.10158 A12 2.11397 0.00014 0.00000 0.00465 0.00440 2.11837 A13 2.04207 0.00097 0.00000 -0.00056 -0.00053 2.04154 A14 2.10175 -0.00049 0.00000 0.01748 0.01707 2.11882 A15 1.62348 -0.00091 0.00000 0.00339 0.00364 1.62712 A16 2.02888 0.00004 0.00000 0.00508 0.00451 2.03338 A17 1.81097 -0.00017 0.00000 -0.00292 -0.00332 1.80764 A18 1.72181 0.00000 0.00000 -0.04393 -0.04391 1.67790 A19 1.95931 0.00069 0.00000 0.00693 0.00731 1.96662 A20 1.93217 0.00023 0.00000 0.01592 0.01528 1.94745 A21 1.86815 -0.00065 0.00000 -0.01814 -0.01823 1.84992 A22 1.91013 -0.00030 0.00000 0.01599 0.01579 1.92592 A23 1.91594 0.00019 0.00000 -0.01927 -0.01978 1.89617 A24 1.87590 -0.00019 0.00000 -0.00307 -0.00276 1.87314 A25 1.97381 0.00003 0.00000 -0.00350 -0.00397 1.96984 A26 1.91947 -0.00045 0.00000 -0.01643 -0.01602 1.90345 A27 1.86301 0.00154 0.00000 0.01102 0.00915 1.87215 A28 1.93024 0.00066 0.00000 -0.01948 -0.02042 1.90982 A29 1.88876 -0.00102 0.00000 0.02899 0.03130 1.92006 A30 1.88503 -0.00080 0.00000 0.00178 0.00143 1.88646 A31 2.21306 -0.00482 0.00000 -0.05918 -0.05894 2.15411 A32 1.88093 -0.00088 0.00000 -0.00332 -0.00340 1.87753 A33 1.89762 0.00101 0.00000 0.00963 0.00959 1.90721 A34 1.55475 -0.00108 0.00000 -0.00469 -0.00447 1.55028 A35 1.74545 0.00038 0.00000 0.00345 0.00306 1.74850 A36 2.19386 0.00088 0.00000 0.00004 -0.00004 2.19383 A37 1.86774 -0.00051 0.00000 -0.00125 -0.00102 1.86673 A38 2.09596 -0.00049 0.00000 -0.00301 -0.00313 2.09283 A39 1.85114 0.00037 0.00000 -0.00638 -0.00630 1.84484 A40 1.52565 0.00008 0.00000 0.01565 0.01576 1.54140 A41 1.75179 0.00035 0.00000 0.02981 0.02988 1.78167 A42 2.22326 0.00025 0.00000 -0.00956 -0.00982 2.21344 A43 1.86470 -0.00026 0.00000 -0.00309 -0.00376 1.86093 A44 2.10535 -0.00034 0.00000 -0.00451 -0.00447 2.10089 A45 1.37654 0.00052 0.00000 0.01859 0.01942 1.39596 A46 1.54667 0.00203 0.00000 -0.01350 -0.01451 1.53216 A47 1.76313 -0.00130 0.00000 -0.01530 -0.01515 1.74798 A48 1.90264 0.00025 0.00000 0.00630 0.00643 1.90906 A49 2.03098 0.00019 0.00000 -0.00488 -0.00521 2.02577 A50 2.34916 -0.00047 0.00000 -0.00088 -0.00086 2.34830 A51 1.89839 0.00162 0.00000 0.00495 0.00440 1.90278 A52 2.02006 -0.00006 0.00000 -0.00179 -0.00195 2.01811 A53 2.35961 -0.00147 0.00000 0.00103 0.00089 2.36050 D1 0.50591 0.00060 0.00000 0.01622 0.01581 0.52172 D2 -2.82096 0.00065 0.00000 -0.00152 -0.00175 -2.82271 D3 -2.99262 0.00070 0.00000 0.07665 0.07666 -2.91596 D4 -0.03631 0.00075 0.00000 0.05891 0.05910 0.02279 D5 -1.17989 0.00042 0.00000 0.00046 0.00064 -1.17926 D6 1.77642 0.00047 0.00000 -0.01728 -0.01692 1.75950 D7 -0.28646 -0.00117 0.00000 -0.02569 -0.02556 -0.31203 D8 1.88097 -0.00063 0.00000 -0.06627 -0.06650 1.81447 D9 -2.36152 -0.00094 0.00000 -0.06656 -0.06813 -2.42965 D10 -3.08346 -0.00120 0.00000 -0.08834 -0.08791 3.11182 D11 -0.91603 -0.00066 0.00000 -0.12892 -0.12884 -1.04487 D12 1.12466 -0.00097 0.00000 -0.12921 -0.13047 0.99420 D13 1.38364 -0.00158 0.00000 -0.01565 -0.01589 1.36775 D14 -2.73211 -0.00104 0.00000 -0.05624 -0.05683 -2.78894 D15 -0.69142 -0.00135 0.00000 -0.05653 -0.05846 -0.74987 D16 1.03778 0.00166 0.00000 0.01705 0.01670 1.05448 D17 -1.20105 0.00131 0.00000 0.02303 0.02293 -1.17812 D18 2.97594 0.00162 0.00000 0.02304 0.02198 2.99792 D19 -1.08699 0.00051 0.00000 0.00993 0.00938 -1.07761 D20 2.95736 0.00016 0.00000 0.01591 0.01561 2.97297 D21 0.85117 0.00048 0.00000 0.01592 0.01466 0.86583 D22 -3.13666 0.00080 0.00000 0.02442 0.02445 -3.11221 D23 0.90770 0.00045 0.00000 0.03040 0.03068 0.93837 D24 -1.19850 0.00077 0.00000 0.03041 0.02973 -1.16876 D25 -0.01839 -0.00061 0.00000 -0.00094 -0.00058 -0.01898 D26 2.91567 0.00022 0.00000 0.03076 0.03104 2.94671 D27 -2.97575 -0.00056 0.00000 0.01678 0.01697 -2.95878 D28 -0.04169 0.00027 0.00000 0.04848 0.04859 0.00690 D29 -0.65852 0.00091 0.00000 -0.00144 -0.00113 -0.65965 D30 2.98885 -0.00022 0.00000 -0.04940 -0.04965 2.93921 D31 1.21091 0.00042 0.00000 -0.00304 -0.00305 1.20787 D32 2.69288 -0.00006 0.00000 -0.03363 -0.03323 2.65965 D33 0.05707 -0.00119 0.00000 -0.08159 -0.08174 -0.02468 D34 -1.72087 -0.00055 0.00000 -0.03523 -0.03514 -1.75602 D35 0.82856 -0.00039 0.00000 -0.00330 -0.00382 0.82474 D36 2.96887 -0.00012 0.00000 0.03390 0.03384 3.00270 D37 -1.27485 -0.00060 0.00000 0.02824 0.02797 -1.24689 D38 -2.79758 0.00052 0.00000 0.04637 0.04608 -2.75151 D39 -0.65728 0.00079 0.00000 0.08357 0.08373 -0.57355 D40 1.38219 0.00031 0.00000 0.07792 0.07786 1.46005 D41 -0.92896 0.00044 0.00000 -0.00543 -0.00603 -0.93499 D42 1.21134 0.00071 0.00000 0.03177 0.03163 1.24297 D43 -3.03238 0.00023 0.00000 0.02611 0.02576 -3.00662 D44 -1.02641 -0.00131 0.00000 0.00643 0.00639 -1.02002 D45 1.20144 -0.00056 0.00000 0.00684 0.00680 1.20823 D46 -2.98003 -0.00125 0.00000 0.00315 0.00298 -2.97704 D47 1.04619 -0.00060 0.00000 0.00631 0.00630 1.05249 D48 -3.00915 0.00014 0.00000 0.00673 0.00670 -3.00244 D49 -0.90743 -0.00054 0.00000 0.00304 0.00289 -0.90454 D50 3.13805 -0.00061 0.00000 -0.00538 -0.00534 3.13272 D51 -0.91729 0.00013 0.00000 -0.00497 -0.00493 -0.92222 D52 1.18443 -0.00055 0.00000 -0.00866 -0.00874 1.17569 D53 -0.34513 0.00065 0.00000 0.01486 0.01514 -0.32998 D54 -2.50667 0.00072 0.00000 0.05396 0.05378 -2.45289 D55 1.71497 0.00192 0.00000 0.04553 0.04528 1.76025 D56 -2.49784 0.00010 0.00000 -0.02190 -0.02183 -2.51967 D57 1.62381 0.00016 0.00000 0.01719 0.01681 1.64061 D58 -0.43774 0.00136 0.00000 0.00876 0.00831 -0.42943 D59 1.73042 0.00040 0.00000 -0.01631 -0.01599 1.71443 D60 -0.43112 0.00046 0.00000 0.02278 0.02264 -0.40848 D61 -2.49267 0.00166 0.00000 0.01436 0.01415 -2.47852 D62 0.48560 0.00077 0.00000 0.07717 0.07606 0.56166 D63 -1.64401 0.00042 0.00000 0.05874 0.05702 -1.58698 D64 2.54899 0.00066 0.00000 0.06469 0.06287 2.61186 D65 2.09509 -0.00064 0.00000 -0.06511 -0.06437 2.03072 D66 0.18070 -0.00041 0.00000 -0.07271 -0.07203 0.10867 D67 -2.18075 -0.00022 0.00000 -0.06591 -0.06559 -2.24634 D68 -1.61025 -0.00077 0.00000 0.02183 0.02228 -1.58797 D69 -0.13339 0.00155 0.00000 0.01255 0.01230 -0.12109 D70 2.98193 0.00046 0.00000 0.02952 0.02940 3.01133 D71 0.13366 -0.00149 0.00000 -0.03333 -0.03321 0.10045 D72 -2.91596 -0.00219 0.00000 -0.07085 -0.07075 -2.98671 D73 -0.01264 -0.00017 0.00000 -0.01092 -0.01073 -0.02338 D74 1.71975 0.00034 0.00000 0.00061 0.00085 1.72061 D75 -1.87022 -0.00061 0.00000 -0.04040 -0.04004 -1.91025 D76 -1.80804 0.00000 0.00000 -0.01253 -0.01257 -1.82061 D77 -0.07564 0.00051 0.00000 -0.00100 -0.00098 -0.07662 D78 2.61757 -0.00044 0.00000 -0.04201 -0.04187 2.57570 D79 1.85823 0.00046 0.00000 -0.00346 -0.00361 1.85463 D80 -2.69255 0.00097 0.00000 0.00807 0.00798 -2.68457 D81 0.00066 0.00003 0.00000 -0.03294 -0.03291 -0.03225 D82 1.89446 0.00184 0.00000 0.05329 0.05318 1.94764 D83 -1.36481 0.00292 0.00000 0.10114 0.10113 -1.26368 D84 -0.08231 0.00075 0.00000 0.04174 0.04175 -0.04056 D85 2.94161 0.00182 0.00000 0.08959 0.08970 3.03131 D86 -2.73442 0.00068 0.00000 0.04914 0.04903 -2.68540 D87 0.28949 0.00176 0.00000 0.09700 0.09698 0.38647 D88 -1.84567 -0.00150 0.00000 0.01012 0.01033 -1.83534 D89 1.32899 -0.00014 0.00000 -0.01119 -0.01117 1.31782 D90 1.43853 0.00021 0.00000 0.02817 0.02876 1.46729 D91 0.08192 -0.00104 0.00000 0.01388 0.01403 0.09595 D92 -3.02661 0.00032 0.00000 -0.00743 -0.00747 -3.03408 D93 -2.11491 -0.00047 0.00000 -0.01109 -0.01062 -2.12553 D94 2.81166 -0.00172 0.00000 -0.02538 -0.02535 2.78631 D95 -0.29686 -0.00037 0.00000 -0.04669 -0.04685 -0.34371 Item Value Threshold Converged? Maximum Force 0.010989 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.139811 0.001800 NO RMS Displacement 0.032995 0.001200 NO Predicted change in Energy=-4.455367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666988 -4.552708 3.272260 2 6 0 -1.343666 -5.777007 3.279960 3 6 0 -2.650178 -5.826941 2.746125 4 6 0 -3.197712 -4.625051 2.258739 5 6 0 -2.883525 -3.373935 3.025258 6 6 0 -1.398882 -3.246771 3.362248 7 1 0 0.415373 -4.508028 3.478197 8 1 0 -0.807409 -6.711392 3.513273 9 1 0 -3.142359 -6.795812 2.566231 10 1 0 -4.124837 -4.616578 1.661422 11 1 0 -3.240620 -2.458163 2.484617 12 1 0 -1.285549 -2.833508 4.400745 13 1 0 -0.903686 -2.538538 2.650344 14 1 0 -3.467049 -3.444524 3.988025 15 8 0 -1.008526 -2.351981 0.292189 16 6 0 -1.841318 -4.545225 0.580727 17 6 0 -0.513042 -4.531779 1.055833 18 1 0 -2.357520 -5.410108 0.151220 19 1 0 0.165323 -5.384799 1.127071 20 6 0 0.020108 -3.164652 0.792969 21 8 0 1.110066 -2.637447 0.907284 22 6 0 -2.134040 -3.176636 0.070376 23 8 0 -3.062269 -2.653846 -0.523316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398878 0.000000 3 C 2.415270 1.412249 0.000000 4 C 2.727090 2.409851 1.407792 0.000000 5 C 2.522608 2.865448 2.479840 1.500518 0.000000 6 C 1.499746 2.532175 2.933023 2.520550 1.527710 7 H 1.102684 2.178032 3.416586 3.815121 3.517676 8 H 2.176630 1.102307 2.183246 3.411776 3.960686 9 H 3.414301 2.186931 1.101505 2.193130 3.462216 10 H 3.815180 3.420698 2.194580 1.102915 2.223750 11 H 3.410438 3.904578 3.430113 2.179051 1.121806 12 H 2.147498 3.150194 3.682475 3.384403 2.176592 13 H 2.121247 3.328315 3.724648 3.125611 2.181332 14 H 3.095276 3.232737 2.808114 2.111070 1.128009 15 O 3.720306 4.557401 4.559844 3.718427 3.468383 16 C 2.936573 3.008456 2.643104 2.159144 2.904109 17 C 2.221866 2.680909 3.016933 2.943321 3.292177 18 H 3.651565 3.309310 2.644415 2.400807 3.561289 19 H 2.446825 2.658159 3.277785 3.628759 4.116086 20 C 2.923300 3.856087 4.246532 3.825652 3.668514 21 O 3.524097 4.637589 5.262475 4.932945 4.580065 22 C 3.781254 4.205716 3.801335 2.831649 3.054829 23 O 4.873341 5.212739 4.574670 3.412305 3.625308 6 7 8 9 10 6 C 0.000000 7 H 2.212630 0.000000 8 H 3.517988 2.520166 0.000000 9 H 4.033490 4.327019 2.521112 0.000000 10 H 3.492851 4.891417 4.338539 2.555974 0.000000 11 H 2.187267 4.307602 5.006856 4.339529 2.473509 12 H 1.123435 2.558955 4.006770 4.744791 4.329525 13 H 1.119653 2.510807 4.262233 4.810729 3.958792 14 H 2.169797 4.057606 4.239280 3.654867 2.686909 15 O 3.221536 4.102033 5.424048 5.428825 4.088349 16 C 3.101386 3.672788 3.789600 3.271097 2.527341 17 C 2.784872 2.594294 3.297935 3.784238 3.663195 18 H 3.988699 4.423964 3.924230 2.892823 2.456382 19 H 3.466110 2.521715 2.898278 3.873357 4.391033 20 C 2.936234 3.028422 4.545789 5.131372 4.476927 21 O 3.562716 3.254422 5.202395 6.174724 5.647114 22 C 3.373692 4.459299 5.109597 4.510480 2.927137 23 O 4.268024 5.616413 6.151595 5.167940 3.123212 11 12 13 14 15 11 H 0.000000 12 H 2.763102 0.000000 13 H 2.344181 1.815691 0.000000 14 H 1.812296 2.302742 3.030022 0.000000 15 O 3.130536 4.145943 2.367845 4.571345 0.000000 16 C 3.152566 4.222724 3.031379 3.932458 2.363708 17 C 3.712276 3.830056 2.582262 4.301864 2.362240 18 H 3.865047 5.083941 4.074944 4.451478 3.345415 19 H 4.691330 4.396710 3.400639 5.014365 3.357520 20 C 3.740741 3.851032 2.166854 4.737824 1.403319 21 O 4.631262 4.240481 2.665190 5.576049 2.224469 22 C 2.751232 4.426033 2.928681 4.146885 1.412812 23 O 3.019563 5.237881 3.839908 4.597959 2.230254 16 17 18 19 20 16 C 0.000000 17 C 1.410753 0.000000 18 H 1.094972 2.234253 0.000000 19 H 2.242763 1.092198 2.705118 0.000000 20 C 2.327217 1.490766 3.332722 2.249837 0.000000 21 O 3.529437 2.499007 4.503713 2.913553 1.216149 22 C 1.489691 2.331346 2.246081 3.358521 2.272144 23 O 2.507379 3.538207 2.923808 4.538638 3.390366 21 22 23 21 O 0.000000 22 C 3.393429 0.000000 23 O 4.410812 1.219586 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345601 -1.416141 0.211081 2 6 0 -2.296840 -0.843961 -0.640162 3 6 0 -2.351637 0.563812 -0.738238 4 6 0 -1.452353 1.304229 0.052300 5 6 0 -1.171774 0.784619 1.431733 6 6 0 -0.868894 -0.712689 1.446858 7 1 0 -1.124094 -2.495188 0.161050 8 1 0 -2.853260 -1.468642 -1.357972 9 1 0 -2.953486 1.044906 -1.525410 10 1 0 -1.304088 2.385620 -0.105913 11 1 0 -0.342580 1.355332 1.926882 12 1 0 -1.351847 -1.182503 2.345823 13 1 0 0.235932 -0.879405 1.518888 14 1 0 -2.110157 0.968742 2.030015 15 8 0 2.051144 0.094836 0.351605 16 6 0 0.266133 0.666286 -1.088638 17 6 0 0.349457 -0.741654 -1.057198 18 1 0 -0.097565 1.266179 -1.929361 19 1 0 0.006422 -1.435046 -1.828191 20 6 0 1.527784 -1.080318 -0.209119 21 8 0 2.106491 -2.111628 0.074633 22 6 0 1.363189 1.185801 -0.225069 23 8 0 1.814607 2.289305 0.031624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2263769 0.8547856 0.6615713 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9573898874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.010692 0.003904 -0.011451 Ang= 1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.448129690106E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 -0.009368461 -0.004922148 -0.000427420 2 6 -0.005581486 0.010968752 -0.006451672 3 6 0.007597518 0.013454889 -0.002895493 4 6 0.005353454 -0.008049910 0.013019484 5 6 0.004466348 -0.005996433 -0.002395078 6 6 -0.002562102 -0.012683117 -0.000810700 7 1 -0.001395030 -0.000501123 0.000897065 8 1 -0.001810819 0.002191965 0.000773607 9 1 0.001383559 0.002544677 -0.000063259 10 1 0.001218891 -0.000702951 0.001833619 11 1 0.001412124 -0.001773412 -0.001150119 12 1 0.000022212 -0.000453080 -0.000879095 13 1 -0.001743196 0.007849500 0.005566181 14 1 -0.000099120 0.001748909 -0.001193512 15 8 -0.004787303 -0.000138610 -0.005936808 16 6 0.004698444 -0.000888497 -0.000902945 17 6 -0.004745541 -0.001021450 -0.006131670 18 1 0.000061566 0.000709208 0.001168185 19 1 -0.000977118 0.000308045 0.000168971 20 6 -0.002863391 -0.008053292 0.003208889 21 8 0.010238420 0.004224534 0.001745181 22 6 0.001888322 0.001299309 -0.001455627 23 8 -0.002407290 -0.000115766 0.002312216 ------------------------------------------------------------------- Cartesian Forces: Max 0.013454889 RMS 0.004742135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017362930 RMS 0.002710147 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06861 0.00564 0.00911 0.01532 0.01880 Eigenvalues --- 0.01966 0.02150 0.02261 0.02674 0.02894 Eigenvalues --- 0.03258 0.03388 0.03664 0.03916 0.04296 Eigenvalues --- 0.04479 0.05168 0.05776 0.06431 0.06652 Eigenvalues --- 0.06972 0.07450 0.07594 0.07677 0.07980 Eigenvalues --- 0.08703 0.10102 0.10486 0.10811 0.12488 Eigenvalues --- 0.13720 0.14591 0.15578 0.15891 0.16930 Eigenvalues --- 0.18228 0.19159 0.21809 0.22647 0.24957 Eigenvalues --- 0.25451 0.26648 0.27899 0.30655 0.31176 Eigenvalues --- 0.31311 0.31413 0.31450 0.32325 0.32686 Eigenvalues --- 0.32740 0.33058 0.33163 0.34078 0.34130 Eigenvalues --- 0.35774 0.38060 0.41925 0.43011 0.44498 Eigenvalues --- 0.55727 0.96253 0.995141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D87 D7 1 0.48020 0.45412 0.22321 -0.18898 0.16123 D94 D1 R20 D2 R1 1 0.14945 -0.14809 -0.14545 -0.14144 -0.13935 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05638 -0.13935 0.00582 -0.06861 2 R2 0.00292 -0.00473 0.00541 0.00564 3 R3 0.00601 0.00296 0.00079 0.00911 4 R4 -0.08251 0.48020 -0.00017 0.01532 5 R5 -0.03500 0.10178 -0.00031 0.01880 6 R6 -0.00258 0.00182 0.00031 0.01966 7 R7 0.04916 -0.13566 -0.00017 0.02150 8 R8 -0.00250 -0.00059 -0.00114 0.02261 9 R9 0.01251 -0.00191 -0.00018 0.02674 10 R10 0.00597 -0.00037 -0.00057 0.02894 11 R11 -0.07489 0.45412 -0.00055 0.03258 12 R12 -0.00116 0.03592 0.00049 0.03388 13 R13 -0.00083 -0.00119 0.00110 0.03664 14 R14 -0.00263 0.00581 -0.00044 0.03916 15 R15 -0.00151 0.01606 -0.00166 0.04296 16 R16 -0.02170 -0.02268 -0.00015 0.04479 17 R17 0.54813 0.22321 0.00068 0.05168 18 R18 -0.00564 -0.00059 0.00003 0.05776 19 R19 0.00340 0.02225 -0.00174 0.06431 20 R20 0.05001 -0.14545 -0.00187 0.06652 21 R21 0.01022 -0.01483 -0.00098 0.06972 22 R22 0.01444 0.02645 0.00154 0.07450 23 R23 0.01050 -0.01181 0.00171 0.07594 24 R24 0.02394 0.01348 0.00354 0.07677 25 R25 0.00124 0.02722 0.00062 0.07980 26 R26 0.00085 0.00041 0.00159 0.08703 27 A1 -0.04440 0.01117 0.00021 0.10102 28 A2 -0.00001 0.00815 0.00073 0.10486 29 A3 0.07628 -0.10041 0.00263 0.10811 30 A4 0.00667 0.02802 0.00000 0.12488 31 A5 0.06721 -0.04158 -0.00137 0.13720 32 A6 -0.01391 -0.02203 0.00243 0.14591 33 A7 -0.01359 0.03455 0.00090 0.15578 34 A8 -0.00874 -0.00905 -0.00061 0.15891 35 A9 0.02703 -0.02382 -0.00059 0.16930 36 A10 -0.01759 0.03041 0.00101 0.18228 37 A11 0.02550 -0.02434 0.00104 0.19159 38 A12 -0.00653 -0.00311 -0.00068 0.21809 39 A13 -0.04414 0.02535 -0.00516 0.22647 40 A14 -0.01595 0.00517 0.00126 0.24957 41 A15 0.08882 -0.08071 -0.00296 0.25451 42 A16 -0.00599 0.02765 0.00068 0.26648 43 A17 0.04458 -0.02049 -0.00257 0.27899 44 A18 0.01465 -0.02976 -0.00407 0.30655 45 A19 -0.01894 0.01184 -0.00257 0.31176 46 A20 -0.00420 0.00043 -0.00096 0.31311 47 A21 0.01207 -0.00303 -0.00069 0.31413 48 A22 0.00806 0.00459 -0.00063 0.31450 49 A23 0.00288 -0.00748 0.00025 0.32325 50 A24 0.00139 -0.00803 0.00021 0.32686 51 A25 0.00424 0.01855 -0.00059 0.32740 52 A26 -0.01346 -0.02654 0.00006 0.33058 53 A27 -0.00597 0.01062 0.00071 0.33163 54 A28 0.00060 -0.02141 0.00007 0.34078 55 A29 0.00485 0.01400 -0.00242 0.34130 56 A30 0.00986 0.00474 0.00346 0.35774 57 A31 -0.07605 0.03773 -0.00450 0.38060 58 A32 0.00011 -0.00703 0.00700 0.41925 59 A33 -0.00827 -0.01612 -0.00522 0.43011 60 A34 0.07437 -0.07118 0.02485 0.44498 61 A35 0.09783 -0.02298 -0.01560 0.55727 62 A36 -0.04655 0.03163 -0.00013 0.96253 63 A37 -0.00979 0.01704 0.01069 0.99514 64 A38 -0.03134 0.01226 0.000001000.00000 65 A39 -0.00730 0.01274 0.000001000.00000 66 A40 0.06620 -0.08671 0.000001000.00000 67 A41 0.11034 -0.05794 0.000001000.00000 68 A42 -0.03942 0.02754 0.000001000.00000 69 A43 -0.01354 0.03505 0.000001000.00000 70 A44 -0.02924 0.00265 0.000001000.00000 71 A45 0.10963 -0.01882 0.000001000.00000 72 A46 -0.10472 0.00658 0.000001000.00000 73 A47 0.02936 -0.01689 0.000001000.00000 74 A48 0.01330 -0.02389 0.000001000.00000 75 A49 -0.01249 0.00068 0.000001000.00000 76 A50 -0.00093 0.02346 0.000001000.00000 77 A51 0.01256 -0.02442 0.000001000.00000 78 A52 -0.00662 0.01215 0.000001000.00000 79 A53 -0.00677 0.00944 0.000001000.00000 80 D1 0.13483 -0.14809 0.000001000.00000 81 D2 0.16409 -0.14144 0.000001000.00000 82 D3 -0.01702 0.04850 0.000001000.00000 83 D4 0.01224 0.05515 0.000001000.00000 84 D5 0.01305 -0.03714 0.000001000.00000 85 D6 0.04231 -0.03050 0.000001000.00000 86 D7 -0.17756 0.16123 0.000001000.00000 87 D8 -0.18352 0.12747 0.000001000.00000 88 D9 -0.18217 0.12496 0.000001000.00000 89 D10 -0.03227 -0.02315 0.000001000.00000 90 D11 -0.03824 -0.05691 0.000001000.00000 91 D12 -0.03689 -0.05942 0.000001000.00000 92 D13 -0.05154 0.01766 0.000001000.00000 93 D14 -0.05751 -0.01610 0.000001000.00000 94 D15 -0.05616 -0.01861 0.000001000.00000 95 D16 -0.01968 0.01785 0.000001000.00000 96 D17 0.00115 0.01541 0.000001000.00000 97 D18 0.00558 0.03815 0.000001000.00000 98 D19 0.00778 0.02431 0.000001000.00000 99 D20 0.02860 0.02186 0.000001000.00000 100 D21 0.03304 0.04461 0.000001000.00000 101 D22 -0.00867 0.00649 0.000001000.00000 102 D23 0.01215 0.00404 0.000001000.00000 103 D24 0.01659 0.02679 0.000001000.00000 104 D25 0.03497 -0.00163 0.000001000.00000 105 D26 0.04286 0.01682 0.000001000.00000 106 D27 0.01011 -0.00996 0.000001000.00000 107 D28 0.01800 0.00848 0.000001000.00000 108 D29 -0.14768 0.11821 0.000001000.00000 109 D30 0.01313 -0.02910 0.000001000.00000 110 D31 -0.05743 0.05591 0.000001000.00000 111 D32 -0.15905 0.10180 0.000001000.00000 112 D33 0.00175 -0.04551 0.000001000.00000 113 D34 -0.06881 0.03950 0.000001000.00000 114 D35 0.09081 -0.10501 0.000001000.00000 115 D36 0.08363 -0.08943 0.000001000.00000 116 D37 0.09018 -0.10056 0.000001000.00000 117 D38 -0.06405 0.02905 0.000001000.00000 118 D39 -0.07124 0.04463 0.000001000.00000 119 D40 -0.06469 0.03350 0.000001000.00000 120 D41 -0.02341 -0.00745 0.000001000.00000 121 D42 -0.03060 0.00813 0.000001000.00000 122 D43 -0.02405 -0.00300 0.000001000.00000 123 D44 0.00751 0.01562 0.000001000.00000 124 D45 -0.01344 0.01576 0.000001000.00000 125 D46 -0.02291 0.01246 0.000001000.00000 126 D47 -0.00276 0.01343 0.000001000.00000 127 D48 -0.02370 0.01356 0.000001000.00000 128 D49 -0.03318 0.01026 0.000001000.00000 129 D50 0.00732 0.02745 0.000001000.00000 130 D51 -0.01362 0.02759 0.000001000.00000 131 D52 -0.02310 0.02429 0.000001000.00000 132 D53 0.06284 -0.03492 0.000001000.00000 133 D54 0.07675 0.00174 0.000001000.00000 134 D55 0.06143 0.00055 0.000001000.00000 135 D56 0.07638 -0.04796 0.000001000.00000 136 D57 0.09029 -0.01130 0.000001000.00000 137 D58 0.07496 -0.01250 0.000001000.00000 138 D59 0.06838 -0.03644 0.000001000.00000 139 D60 0.08228 0.00022 0.000001000.00000 140 D61 0.06696 -0.00097 0.000001000.00000 141 D62 0.04791 0.04572 0.000001000.00000 142 D63 0.04356 0.00769 0.000001000.00000 143 D64 0.03408 0.02266 0.000001000.00000 144 D65 -0.06526 0.01874 0.000001000.00000 145 D66 -0.08841 0.04248 0.000001000.00000 146 D67 -0.06865 0.01915 0.000001000.00000 147 D68 0.09516 -0.02858 0.000001000.00000 148 D69 0.01985 -0.02334 0.000001000.00000 149 D70 0.00897 -0.00069 0.000001000.00000 150 D71 -0.02255 0.02625 0.000001000.00000 151 D72 -0.00979 0.06896 0.000001000.00000 152 D73 0.00744 -0.01822 0.000001000.00000 153 D74 0.07229 -0.11062 0.000001000.00000 154 D75 -0.10733 0.02744 0.000001000.00000 155 D76 -0.06091 0.07364 0.000001000.00000 156 D77 0.00394 -0.01876 0.000001000.00000 157 D78 -0.17569 0.11930 0.000001000.00000 158 D79 0.11122 -0.04354 0.000001000.00000 159 D80 0.17607 -0.13594 0.000001000.00000 160 D81 -0.00355 0.00212 0.000001000.00000 161 D82 0.04480 -0.03948 0.000001000.00000 162 D83 0.02870 -0.09449 0.000001000.00000 163 D84 0.01670 -0.01796 0.000001000.00000 164 D85 0.00060 -0.07297 0.000001000.00000 165 D86 0.18300 -0.13397 0.000001000.00000 166 D87 0.16690 -0.18898 0.000001000.00000 167 D88 -0.04139 0.01177 0.000001000.00000 168 D89 -0.02761 -0.01652 0.000001000.00000 169 D90 0.06706 -0.00044 0.000001000.00000 170 D91 -0.00991 0.01457 0.000001000.00000 171 D92 0.00386 -0.01372 0.000001000.00000 172 D93 -0.10241 0.13445 0.000001000.00000 173 D94 -0.17938 0.14945 0.000001000.00000 174 D95 -0.16560 0.12116 0.000001000.00000 RFO step: Lambda0=4.903367724D-04 Lambda=-5.74625787D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03296606 RMS(Int)= 0.00125401 Iteration 2 RMS(Cart)= 0.00111687 RMS(Int)= 0.00042843 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00042842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64350 -0.01415 0.00000 -0.03089 -0.03074 2.61276 R2 2.83411 -0.00799 0.00000 -0.03392 -0.03395 2.80016 R3 2.08377 -0.00122 0.00000 -0.00494 -0.00494 2.07883 R4 4.19872 0.00058 0.00000 -0.00548 -0.00498 4.19374 R5 2.66876 -0.01316 0.00000 -0.05419 -0.05396 2.61481 R6 2.08306 -0.00258 0.00000 -0.01072 -0.01072 2.07233 R7 2.66034 -0.01736 0.00000 -0.04276 -0.04270 2.61765 R8 2.08154 -0.00285 0.00000 -0.01200 -0.01200 2.06954 R9 2.83557 -0.00885 0.00000 -0.03181 -0.03187 2.80370 R10 2.08421 -0.00202 0.00000 -0.00757 -0.00757 2.07664 R11 4.08019 0.00033 0.00000 -0.01291 -0.01366 4.06653 R12 2.88695 -0.00731 0.00000 -0.03016 -0.02980 2.85715 R13 2.11991 -0.00134 0.00000 -0.00943 -0.00943 2.11047 R14 2.13163 -0.00108 0.00000 -0.00243 -0.00243 2.12920 R15 2.12299 -0.00098 0.00000 -0.00306 -0.00306 2.11993 R16 2.11584 0.00238 0.00000 -0.00188 -0.00129 2.11455 R17 4.09476 0.00435 0.00000 0.19338 0.19360 4.28836 R18 2.65189 0.00593 0.00000 0.01073 0.01069 2.66257 R19 2.66983 -0.00112 0.00000 -0.00278 -0.00311 2.66671 R20 2.66594 -0.00605 0.00000 -0.00063 -0.00094 2.66500 R21 2.06920 -0.00105 0.00000 0.00029 0.00029 2.06949 R22 2.81511 -0.00006 0.00000 0.00389 0.00372 2.81883 R23 2.06396 -0.00084 0.00000 0.00108 0.00108 2.06504 R24 2.81714 -0.00072 0.00000 0.00299 0.00269 2.81983 R25 2.29819 0.01117 0.00000 0.01028 0.01028 2.30847 R26 2.30468 0.00066 0.00000 0.00148 0.00148 2.30616 A1 2.12434 -0.00083 0.00000 -0.00686 -0.00722 2.11712 A2 2.10511 0.00060 0.00000 0.01005 0.01050 2.11561 A3 1.61807 -0.00127 0.00000 0.02841 0.02831 1.64638 A4 2.01809 0.00004 0.00000 -0.00296 -0.00306 2.01503 A5 1.65637 0.00216 0.00000 0.02341 0.02326 1.67963 A6 1.68898 -0.00018 0.00000 -0.05455 -0.05410 1.63488 A7 2.06733 0.00194 0.00000 -0.00136 -0.00139 2.06593 A8 2.10332 -0.00076 0.00000 0.00476 0.00480 2.10812 A9 2.09451 -0.00099 0.00000 -0.00452 -0.00451 2.09000 A10 2.04935 0.00202 0.00000 -0.00142 -0.00161 2.04773 A11 2.10158 -0.00070 0.00000 0.00050 0.00052 2.10209 A12 2.11837 -0.00114 0.00000 0.00414 0.00412 2.12249 A13 2.04154 -0.00057 0.00000 -0.00647 -0.00658 2.03497 A14 2.11882 0.00048 0.00000 0.00738 0.00769 2.12651 A15 1.62712 -0.00068 0.00000 0.02946 0.02974 1.65686 A16 2.03338 0.00013 0.00000 0.00202 0.00190 2.03528 A17 1.80764 0.00171 0.00000 0.00190 0.00150 1.80914 A18 1.67790 -0.00104 0.00000 -0.03722 -0.03736 1.64054 A19 1.96662 0.00042 0.00000 0.00155 0.00179 1.96841 A20 1.94745 -0.00022 0.00000 0.00789 0.00753 1.95498 A21 1.84992 -0.00018 0.00000 -0.00649 -0.00649 1.84342 A22 1.92592 0.00044 0.00000 0.01199 0.01210 1.93802 A23 1.89617 -0.00065 0.00000 -0.01579 -0.01620 1.87997 A24 1.87314 0.00013 0.00000 -0.00096 -0.00083 1.87231 A25 1.96984 -0.00210 0.00000 -0.01143 -0.01214 1.95770 A26 1.90345 0.00083 0.00000 -0.00863 -0.00838 1.89507 A27 1.87215 0.00163 0.00000 0.01679 0.01541 1.88756 A28 1.90982 0.00006 0.00000 -0.02144 -0.02220 1.88762 A29 1.92006 0.00104 0.00000 0.03283 0.03473 1.95479 A30 1.88646 -0.00144 0.00000 -0.00758 -0.00772 1.87874 A31 2.15411 -0.00313 0.00000 -0.06495 -0.06461 2.08950 A32 1.87753 -0.00033 0.00000 0.00846 0.00788 1.88541 A33 1.90721 -0.00184 0.00000 -0.00300 -0.00297 1.90424 A34 1.55028 0.00054 0.00000 0.00801 0.00821 1.55849 A35 1.74850 -0.00017 0.00000 0.00619 0.00591 1.75441 A36 2.19383 -0.00046 0.00000 -0.00739 -0.00748 2.18635 A37 1.86673 0.00172 0.00000 0.00296 0.00303 1.86976 A38 2.09283 -0.00058 0.00000 -0.00175 -0.00180 2.09103 A39 1.84484 -0.00143 0.00000 -0.01947 -0.01943 1.82541 A40 1.54140 0.00088 0.00000 0.01571 0.01564 1.55704 A41 1.78167 -0.00091 0.00000 0.02033 0.02035 1.80202 A42 2.21344 -0.00105 0.00000 -0.01448 -0.01454 2.19890 A43 1.86093 0.00186 0.00000 0.00353 0.00310 1.86403 A44 2.10089 -0.00024 0.00000 0.00288 0.00315 2.10404 A45 1.39596 0.00042 0.00000 0.04157 0.04234 1.43830 A46 1.53216 0.00054 0.00000 -0.01005 -0.01093 1.52123 A47 1.74798 -0.00042 0.00000 -0.01463 -0.01454 1.73344 A48 1.90906 -0.00236 0.00000 -0.00584 -0.00610 1.90297 A49 2.02577 0.00184 0.00000 0.00426 0.00426 2.03003 A50 2.34830 0.00050 0.00000 0.00149 0.00171 2.35001 A51 1.90278 -0.00066 0.00000 -0.00223 -0.00311 1.89967 A52 2.01811 0.00192 0.00000 0.00771 0.00760 2.02571 A53 2.36050 -0.00120 0.00000 -0.00265 -0.00277 2.35772 D1 0.52172 0.00012 0.00000 0.04640 0.04617 0.56789 D2 -2.82271 0.00109 0.00000 0.03965 0.03956 -2.78315 D3 -2.91596 -0.00063 0.00000 0.04686 0.04657 -2.86940 D4 0.02279 0.00034 0.00000 0.04011 0.03996 0.06275 D5 -1.17926 -0.00153 0.00000 0.00171 0.00193 -1.17732 D6 1.75950 -0.00056 0.00000 -0.00503 -0.00467 1.75482 D7 -0.31203 0.00070 0.00000 -0.05705 -0.05674 -0.36877 D8 1.81447 -0.00003 0.00000 -0.09815 -0.09821 1.71626 D9 -2.42965 -0.00041 0.00000 -0.10246 -0.10342 -2.53306 D10 3.11182 0.00132 0.00000 -0.05962 -0.05936 3.05246 D11 -1.04487 0.00059 0.00000 -0.10072 -0.10083 -1.14570 D12 0.99420 0.00021 0.00000 -0.10504 -0.10603 0.88816 D13 1.36775 0.00043 0.00000 -0.00965 -0.00975 1.35800 D14 -2.78894 -0.00030 0.00000 -0.05075 -0.05122 -2.84016 D15 -0.74987 -0.00068 0.00000 -0.05506 -0.05642 -0.80630 D16 1.05448 -0.00150 0.00000 -0.00346 -0.00332 1.05117 D17 -1.17812 -0.00044 0.00000 0.01011 0.01041 -1.16771 D18 2.99792 -0.00031 0.00000 0.00162 0.00103 2.99895 D19 -1.07761 -0.00074 0.00000 -0.00283 -0.00347 -1.08107 D20 2.97297 0.00033 0.00000 0.01074 0.01026 2.98323 D21 0.86583 0.00046 0.00000 0.00225 0.00088 0.86671 D22 -3.11221 -0.00113 0.00000 0.00454 0.00449 -3.10772 D23 0.93837 -0.00006 0.00000 0.01812 0.01821 0.95659 D24 -1.16876 0.00006 0.00000 0.00963 0.00883 -1.15993 D25 -0.01898 -0.00043 0.00000 -0.00150 -0.00124 -0.02021 D26 2.94671 0.00055 0.00000 0.01909 0.01929 2.96600 D27 -2.95878 -0.00142 0.00000 0.00410 0.00419 -2.95459 D28 0.00690 -0.00044 0.00000 0.02469 0.02472 0.03162 D29 -0.65965 0.00089 0.00000 -0.02278 -0.02251 -0.68216 D30 2.93921 0.00078 0.00000 -0.03017 -0.03013 2.90908 D31 1.20787 0.00236 0.00000 -0.00582 -0.00592 1.20195 D32 2.65965 -0.00015 0.00000 -0.04319 -0.04291 2.61674 D33 -0.02468 -0.00027 0.00000 -0.05058 -0.05053 -0.07521 D34 -1.75602 0.00131 0.00000 -0.02622 -0.02632 -1.78234 D35 0.82474 -0.00145 0.00000 0.00701 0.00648 0.83123 D36 3.00270 -0.00071 0.00000 0.03034 0.03014 3.03284 D37 -1.24689 -0.00078 0.00000 0.02948 0.02922 -1.21767 D38 -2.75151 -0.00124 0.00000 0.01560 0.01540 -2.73611 D39 -0.57355 -0.00050 0.00000 0.03894 0.03906 -0.53449 D40 1.46005 -0.00057 0.00000 0.03808 0.03813 1.49818 D41 -0.93499 -0.00143 0.00000 -0.02641 -0.02697 -0.96196 D42 1.24297 -0.00069 0.00000 -0.00308 -0.00331 1.23965 D43 -3.00662 -0.00076 0.00000 -0.00394 -0.00424 -3.01086 D44 -1.02002 0.00120 0.00000 0.01143 0.01129 -1.00873 D45 1.20823 0.00049 0.00000 0.00608 0.00592 1.21416 D46 -2.97704 -0.00002 0.00000 0.00636 0.00626 -2.97078 D47 1.05249 0.00073 0.00000 0.01405 0.01409 1.06658 D48 -3.00244 0.00002 0.00000 0.00869 0.00872 -2.99372 D49 -0.90454 -0.00049 0.00000 0.00898 0.00906 -0.89547 D50 3.13272 0.00097 0.00000 0.00415 0.00428 3.13699 D51 -0.92222 0.00025 0.00000 -0.00120 -0.00109 -0.92331 D52 1.17569 -0.00025 0.00000 -0.00092 -0.00075 1.17494 D53 -0.32998 0.00071 0.00000 0.03153 0.03175 -0.29823 D54 -2.45289 0.00102 0.00000 0.06552 0.06527 -2.38762 D55 1.76025 0.00211 0.00000 0.06809 0.06785 1.82810 D56 -2.51967 0.00034 0.00000 0.01063 0.01075 -2.50892 D57 1.64061 0.00066 0.00000 0.04462 0.04427 1.68488 D58 -0.42943 0.00175 0.00000 0.04719 0.04685 -0.38259 D59 1.71443 0.00032 0.00000 0.01429 0.01455 1.72898 D60 -0.40848 0.00063 0.00000 0.04828 0.04807 -0.36041 D61 -2.47852 0.00172 0.00000 0.05085 0.05065 -2.42787 D62 0.56166 -0.00078 0.00000 0.05920 0.05826 0.61991 D63 -1.58698 0.00012 0.00000 0.04253 0.04085 -1.54613 D64 2.61186 0.00031 0.00000 0.05403 0.05248 2.66433 D65 2.03072 -0.00129 0.00000 -0.07168 -0.07128 1.95944 D66 0.10867 0.00126 0.00000 -0.06335 -0.06269 0.04598 D67 -2.24634 0.00068 0.00000 -0.06091 -0.06069 -2.30703 D68 -1.58797 0.00066 0.00000 0.04700 0.04776 -1.54021 D69 -0.12109 0.00190 0.00000 0.05285 0.05266 -0.06843 D70 3.01133 0.00116 0.00000 0.04427 0.04425 3.05558 D71 0.10045 -0.00153 0.00000 -0.06205 -0.06186 0.03859 D72 -2.98671 -0.00242 0.00000 -0.10478 -0.10501 -3.09172 D73 -0.02338 -0.00034 0.00000 -0.00636 -0.00626 -0.02964 D74 1.72061 -0.00077 0.00000 -0.00746 -0.00716 1.71345 D75 -1.91025 0.00053 0.00000 -0.02252 -0.02220 -1.93245 D76 -1.82061 0.00069 0.00000 -0.01075 -0.01089 -1.83150 D77 -0.07662 0.00026 0.00000 -0.01185 -0.01179 -0.08841 D78 2.57570 0.00155 0.00000 -0.02691 -0.02683 2.54888 D79 1.85463 -0.00052 0.00000 0.00080 0.00061 1.85524 D80 -2.68457 -0.00095 0.00000 -0.00030 -0.00028 -2.68486 D81 -0.03225 0.00034 0.00000 -0.01536 -0.01532 -0.04757 D82 1.94764 -0.00095 0.00000 0.04846 0.04822 1.99585 D83 -1.26368 0.00033 0.00000 0.10367 0.10358 -1.16010 D84 -0.04056 0.00056 0.00000 0.04821 0.04801 0.00745 D85 3.03131 0.00185 0.00000 0.10342 0.10337 3.13468 D86 -2.68540 -0.00055 0.00000 0.06114 0.06095 -2.62444 D87 0.38647 0.00073 0.00000 0.11635 0.11632 0.50279 D88 -1.83534 -0.00015 0.00000 -0.01108 -0.01075 -1.84609 D89 1.31782 0.00077 0.00000 -0.00027 -0.00017 1.31765 D90 1.46729 -0.00055 0.00000 0.01814 0.01890 1.48620 D91 0.09595 -0.00145 0.00000 -0.02312 -0.02286 0.07309 D92 -3.03408 -0.00053 0.00000 -0.01231 -0.01227 -3.04635 D93 -2.12553 0.00031 0.00000 -0.00163 -0.00113 -2.12666 D94 2.78631 -0.00059 0.00000 -0.04290 -0.04290 2.74342 D95 -0.34371 0.00034 0.00000 -0.03209 -0.03231 -0.37602 Item Value Threshold Converged? Maximum Force 0.017363 0.000450 NO RMS Force 0.002710 0.000300 NO Maximum Displacement 0.144479 0.001800 NO RMS Displacement 0.032951 0.001200 NO Predicted change in Energy=-3.349860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691532 -4.547805 3.257543 2 6 0 -1.366487 -5.753951 3.293121 3 6 0 -2.644807 -5.807806 2.766233 4 6 0 -3.172883 -4.632660 2.257368 5 6 0 -2.875694 -3.389786 3.011139 6 6 0 -1.412859 -3.258346 3.370015 7 1 0 0.395104 -4.497516 3.421405 8 1 0 -0.841727 -6.683630 3.543973 9 1 0 -3.146948 -6.770869 2.625787 10 1 0 -4.077927 -4.625898 1.634105 11 1 0 -3.241052 -2.479199 2.477642 12 1 0 -1.344062 -2.901698 4.431402 13 1 0 -0.888882 -2.508482 2.725613 14 1 0 -3.458464 -3.471026 3.972019 15 8 0 -0.984914 -2.364596 0.223577 16 6 0 -1.832513 -4.540196 0.576414 17 6 0 -0.502962 -4.526459 1.046442 18 1 0 -2.340351 -5.407281 0.141022 19 1 0 0.164539 -5.389323 1.110121 20 6 0 0.040785 -3.166138 0.762723 21 8 0 1.136836 -2.638876 0.876492 22 6 0 -2.131682 -3.171442 0.064499 23 8 0 -3.099821 -2.632445 -0.446861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382613 0.000000 3 C 2.375767 1.383695 0.000000 4 C 2.676688 2.364983 1.385199 0.000000 5 C 2.484409 2.818953 2.441333 1.483653 0.000000 6 C 1.481779 2.497220 2.895167 2.494877 1.511938 7 H 1.100072 2.167554 3.374488 3.755500 3.477572 8 H 2.160173 1.096632 2.150127 3.360970 3.907729 9 H 3.371972 2.156269 1.095154 2.169872 3.413766 10 H 3.756238 3.372943 2.175420 1.098911 2.206707 11 H 3.374527 3.860441 3.393879 2.165770 1.116814 12 H 2.124479 3.071080 3.593075 3.326746 2.145058 13 H 2.116775 3.329150 3.737707 3.154052 2.192178 14 H 3.053824 3.170018 2.752543 2.090688 1.126725 15 O 3.749324 4.588619 4.590865 3.750684 3.520876 16 C 2.913821 3.011790 2.657435 2.151917 2.887829 17 C 2.219230 2.701847 3.031011 2.933615 3.283583 18 H 3.629051 3.317276 2.672984 2.402513 3.548866 19 H 2.460169 2.691186 3.287896 3.609308 4.105489 20 C 2.944388 3.883311 4.266715 3.835663 3.689342 21 O 3.557576 4.670162 5.283375 4.945268 4.606624 22 C 3.763501 4.204625 3.809603 2.833360 3.046952 23 O 4.815711 5.170659 4.540256 3.364380 3.547050 6 7 8 9 10 6 C 0.000000 7 H 2.192468 0.000000 8 H 3.476927 2.514730 0.000000 9 H 3.987324 4.283372 2.482885 0.000000 10 H 3.462105 4.818603 4.284256 2.539893 0.000000 11 H 2.178461 4.264496 4.956921 4.295257 2.453616 12 H 1.121816 2.567378 3.916999 4.634773 4.274547 13 H 1.118973 2.467591 4.254855 4.824600 3.980558 14 H 2.142928 4.025772 4.165496 3.577477 2.680168 15 O 3.298788 4.084104 5.449732 5.464453 4.082868 16 C 3.102170 3.613596 3.792410 3.302056 2.483534 17 C 2.799109 2.539254 3.317500 3.810822 3.624308 18 H 3.988052 4.367070 3.931287 2.946868 2.420543 19 H 3.483729 2.488074 2.934524 3.895107 4.342338 20 C 2.986562 2.994444 4.570221 5.160109 4.455782 21 O 3.619716 3.237482 5.233564 6.203564 5.631695 22 C 3.383888 4.405898 5.109421 4.532862 2.892572 23 O 4.219732 5.536829 6.118647 5.154604 3.043184 11 12 13 14 15 11 H 0.000000 12 H 2.755767 0.000000 13 H 2.365386 1.808734 0.000000 14 H 1.806696 2.237378 3.013762 0.000000 15 O 3.191254 4.257141 2.508009 4.625305 0.000000 16 C 3.137891 4.217131 3.104409 3.913690 2.361388 17 C 3.706311 3.847759 2.653446 4.290445 2.362845 18 H 3.852884 5.067336 4.146071 4.435740 3.331960 19 H 4.683694 4.415321 3.466808 4.999647 3.355023 20 C 3.766071 3.930258 2.269302 4.757864 1.408974 21 O 4.664234 4.342961 2.745867 5.602815 2.236817 22 C 2.744661 4.445553 3.010913 4.137488 1.411165 23 O 2.931919 5.191593 3.868877 4.512022 2.234740 16 17 18 19 20 16 C 0.000000 17 C 1.410256 0.000000 18 H 1.095126 2.229716 0.000000 19 H 2.234744 1.092771 2.685880 0.000000 20 C 2.330663 1.492189 3.328519 2.253564 0.000000 21 O 3.538658 2.506151 4.505087 2.926586 1.221588 22 C 1.491658 2.335168 2.246858 3.359309 2.281920 23 O 2.508520 3.544139 2.936344 4.547595 3.407540 21 22 23 21 O 0.000000 22 C 3.409717 0.000000 23 O 4.438532 1.220369 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318271 -1.409846 0.226745 2 6 0 -2.282389 -0.883350 -0.612835 3 6 0 -2.362067 0.492040 -0.741546 4 6 0 -1.477950 1.252905 0.005579 5 6 0 -1.200507 0.784499 1.385741 6 6 0 -0.889091 -0.693587 1.450856 7 1 0 -1.039309 -2.472873 0.178656 8 1 0 -2.834000 -1.527767 -1.307858 9 1 0 -2.995358 0.941290 -1.513866 10 1 0 -1.324232 2.323050 -0.191316 11 1 0 -0.398292 1.385364 1.878372 12 1 0 -1.435718 -1.127570 2.329110 13 1 0 0.202817 -0.885654 1.602336 14 1 0 -2.152192 0.960091 1.962779 15 8 0 2.092125 0.145421 0.314893 16 6 0 0.266950 0.645308 -1.097553 17 6 0 0.382260 -0.759127 -1.042011 18 1 0 -0.095308 1.216459 -1.958865 19 1 0 0.055918 -1.461202 -1.813206 20 6 0 1.574503 -1.060927 -0.196966 21 8 0 2.173561 -2.080461 0.109556 22 6 0 1.344898 1.209106 -0.234300 23 8 0 1.707521 2.333376 0.072001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2373947 0.8522325 0.6589895 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3358984756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.006743 0.003101 -0.011316 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.453435390310E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.014289263 0.004271198 -0.001714390 2 6 0.014849458 -0.007375947 0.004740215 3 6 -0.011116209 -0.011163977 -0.004981184 4 6 -0.011719406 0.006442529 -0.006317409 5 6 -0.003734553 0.005861193 0.000793052 6 6 0.002659162 0.000394162 0.002781749 7 1 0.001703248 -0.001227312 0.003213516 8 1 0.001909417 -0.002256140 0.002348472 9 1 -0.001549884 -0.003088806 -0.001993567 10 1 -0.003248317 -0.000701433 0.000477837 11 1 0.000312160 0.001521926 -0.003102795 12 1 0.002182917 0.001814371 0.002037847 13 1 -0.002081544 0.006652034 0.001566496 14 1 -0.002872152 0.002492280 0.000673268 15 8 -0.000442974 -0.000752881 -0.001997303 16 6 0.003891563 -0.000432077 -0.002363192 17 6 -0.004424494 -0.000030767 -0.005109553 18 1 -0.000458589 0.000593717 0.001507947 19 1 -0.000393346 0.001021184 0.001057845 20 6 0.001108466 -0.002682239 0.002995785 21 8 -0.003251275 -0.001020343 0.000328252 22 6 0.001601443 0.000568760 0.001901304 23 8 0.000785649 -0.000901432 0.001155805 ------------------------------------------------------------------- Cartesian Forces: Max 0.014849458 RMS 0.004406327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020692567 RMS 0.002854304 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06832 -0.00306 0.00922 0.01613 0.01913 Eigenvalues --- 0.01987 0.02173 0.02298 0.02704 0.02949 Eigenvalues --- 0.03269 0.03399 0.03689 0.03896 0.04255 Eigenvalues --- 0.04540 0.05160 0.05755 0.06366 0.06546 Eigenvalues --- 0.06959 0.07481 0.07542 0.07691 0.07901 Eigenvalues --- 0.08666 0.10175 0.10388 0.10693 0.12364 Eigenvalues --- 0.13724 0.14572 0.15596 0.15912 0.16993 Eigenvalues --- 0.18300 0.19143 0.21808 0.22823 0.25012 Eigenvalues --- 0.25508 0.26730 0.28010 0.30841 0.31224 Eigenvalues --- 0.31324 0.31433 0.31477 0.32399 0.32686 Eigenvalues --- 0.32744 0.33058 0.33199 0.34078 0.34172 Eigenvalues --- 0.35871 0.37973 0.42091 0.43295 0.46970 Eigenvalues --- 0.56272 0.96256 0.995581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D87 D7 1 0.48247 0.45612 0.21888 -0.18936 0.16062 D94 R1 R7 D1 R20 1 0.15045 -0.14624 -0.14576 -0.14526 -0.14343 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06209 -0.14624 0.00057 -0.06832 2 R2 0.00905 -0.01361 0.00371 -0.00306 3 R3 0.00712 0.00133 0.00010 0.00922 4 R4 -0.13024 0.48247 -0.00117 0.01613 5 R5 -0.03124 0.08841 0.00073 0.01913 6 R6 -0.00205 -0.00054 0.00075 0.01987 7 R7 0.05610 -0.14576 0.00053 0.02173 8 R8 -0.00179 -0.00315 -0.00157 0.02298 9 R9 0.01723 -0.00933 -0.00057 0.02704 10 R10 0.00731 -0.00220 0.00040 0.02949 11 R11 -0.11969 0.45612 -0.00088 0.03269 12 R12 0.00293 0.02754 -0.00047 0.03399 13 R13 0.00005 -0.00319 0.00041 0.03689 14 R14 -0.00285 0.00440 -0.00037 0.03896 15 R15 -0.00142 0.01388 -0.00181 0.04255 16 R16 -0.01847 -0.02312 -0.00057 0.04540 17 R17 0.50125 0.21888 -0.00013 0.05160 18 R18 -0.00616 0.00060 -0.00022 0.05755 19 R19 0.00212 0.02355 -0.00099 0.06366 20 R20 0.05439 -0.14343 -0.00204 0.06546 21 R21 0.01125 -0.01419 -0.00088 0.06959 22 R22 0.01402 0.02743 0.00166 0.07481 23 R23 0.01166 -0.01115 -0.00236 0.07542 24 R24 0.02181 0.01532 -0.00001 0.07691 25 R25 0.00044 0.02835 0.00186 0.07901 26 R26 0.00064 0.00086 0.00185 0.08666 27 A1 -0.04919 0.01497 0.00027 0.10175 28 A2 -0.00077 0.00769 -0.00025 0.10388 29 A3 0.07448 -0.09808 -0.00088 0.10693 30 A4 0.00810 0.02483 0.00056 0.12364 31 A5 0.06869 -0.04221 -0.00461 0.13724 32 A6 0.00333 -0.02453 -0.00044 0.14572 33 A7 -0.01506 0.03637 -0.00014 0.15596 34 A8 -0.00821 -0.00881 -0.00053 0.15912 35 A9 0.02956 -0.02645 0.00339 0.16993 36 A10 -0.01804 0.03135 0.00251 0.18300 37 A11 0.02748 -0.02608 0.00310 0.19143 38 A12 -0.00738 -0.00277 -0.00076 0.21808 39 A13 -0.04541 0.02496 0.00488 0.22823 40 A14 -0.01718 0.00454 0.00140 0.25012 41 A15 0.08605 -0.07772 0.00279 0.25508 42 A16 -0.00556 0.02668 0.00578 0.26730 43 A17 0.04315 -0.01918 0.00828 0.28010 44 A18 0.02628 -0.03132 0.00449 0.30841 45 A19 -0.01823 0.01229 0.00119 0.31224 46 A20 -0.00629 0.00089 0.00155 0.31324 47 A21 0.01346 -0.00372 0.00156 0.31433 48 A22 0.00672 0.00357 0.00345 0.31477 49 A23 0.00457 -0.00771 -0.00389 0.32399 50 A24 0.00159 -0.00725 0.00048 0.32686 51 A25 0.00237 0.01757 0.00079 0.32744 52 A26 -0.00991 -0.02679 0.00003 0.33058 53 A27 -0.00786 0.00732 -0.00333 0.33199 54 A28 0.00191 -0.02244 -0.00005 0.34078 55 A29 0.00531 0.01557 0.00322 0.34172 56 A30 0.00802 0.00700 -0.00421 0.35871 57 A31 -0.08308 0.04258 0.00327 0.37973 58 A32 0.00109 -0.00598 -0.00290 0.42091 59 A33 -0.00735 -0.01712 0.00785 0.43295 60 A34 0.08052 -0.07070 0.02812 0.46970 61 A35 0.09634 -0.02161 0.01438 0.56272 62 A36 -0.04956 0.03166 -0.00125 0.96256 63 A37 -0.01060 0.01761 -0.00346 0.99558 64 A38 -0.03285 0.01247 0.000001000.00000 65 A39 -0.00142 0.01112 0.000001000.00000 66 A40 0.07171 -0.08610 0.000001000.00000 67 A41 0.10478 -0.05606 0.000001000.00000 68 A42 -0.04213 0.02782 0.000001000.00000 69 A43 -0.01403 0.03479 0.000001000.00000 70 A44 -0.03277 0.00490 0.000001000.00000 71 A45 0.10612 -0.02117 0.000001000.00000 72 A46 -0.09790 0.00435 0.000001000.00000 73 A47 0.02320 -0.01292 0.000001000.00000 74 A48 0.01300 -0.02381 0.000001000.00000 75 A49 -0.01177 0.00137 0.000001000.00000 76 A50 -0.00142 0.02293 0.000001000.00000 77 A51 0.01171 -0.02423 0.000001000.00000 78 A52 -0.00556 0.01273 0.000001000.00000 79 A53 -0.00633 0.01093 0.000001000.00000 80 D1 0.13707 -0.14526 0.000001000.00000 81 D2 0.17460 -0.14235 0.000001000.00000 82 D3 -0.03221 0.05240 0.000001000.00000 83 D4 0.00533 0.05531 0.000001000.00000 84 D5 0.01776 -0.03614 0.000001000.00000 85 D6 0.05529 -0.03323 0.000001000.00000 86 D7 -0.18082 0.16062 0.000001000.00000 87 D8 -0.18350 0.12592 0.000001000.00000 88 D9 -0.18355 0.12383 0.000001000.00000 89 D10 -0.02000 -0.02366 0.000001000.00000 90 D11 -0.02269 -0.05835 0.000001000.00000 91 D12 -0.02274 -0.06044 0.000001000.00000 92 D13 -0.05898 0.02044 0.000001000.00000 93 D14 -0.06167 -0.01426 0.000001000.00000 94 D15 -0.06171 -0.01635 0.000001000.00000 95 D16 -0.01937 0.01509 0.000001000.00000 96 D17 0.00241 0.01112 0.000001000.00000 97 D18 0.00388 0.03616 0.000001000.00000 98 D19 0.00669 0.02385 0.000001000.00000 99 D20 0.02847 0.01988 0.000001000.00000 100 D21 0.02995 0.04492 0.000001000.00000 101 D22 -0.01062 0.00772 0.000001000.00000 102 D23 0.01116 0.00375 0.000001000.00000 103 D24 0.01264 0.02879 0.000001000.00000 104 D25 0.03266 -0.00180 0.000001000.00000 105 D26 0.04644 0.01585 0.000001000.00000 106 D27 0.00012 -0.00676 0.000001000.00000 107 D28 0.01390 0.01090 0.000001000.00000 108 D29 -0.14359 0.11438 0.000001000.00000 109 D30 0.02536 -0.03049 0.000001000.00000 110 D31 -0.05790 0.05562 0.000001000.00000 111 D32 -0.16082 0.09866 0.000001000.00000 112 D33 0.00812 -0.04621 0.000001000.00000 113 D34 -0.07514 0.03990 0.000001000.00000 114 D35 0.08490 -0.09907 0.000001000.00000 115 D36 0.07414 -0.08360 0.000001000.00000 116 D37 0.08077 -0.09400 0.000001000.00000 117 D38 -0.07742 0.03227 0.000001000.00000 118 D39 -0.08818 0.04775 0.000001000.00000 119 D40 -0.08155 0.03734 0.000001000.00000 120 D41 -0.02433 -0.00584 0.000001000.00000 121 D42 -0.03509 0.00963 0.000001000.00000 122 D43 -0.02846 -0.00077 0.000001000.00000 123 D44 0.00592 0.01658 0.000001000.00000 124 D45 -0.01546 0.01660 0.000001000.00000 125 D46 -0.02323 0.01262 0.000001000.00000 126 D47 -0.00396 0.01318 0.000001000.00000 127 D48 -0.02534 0.01320 0.000001000.00000 128 D49 -0.03311 0.00922 0.000001000.00000 129 D50 0.00763 0.02728 0.000001000.00000 130 D51 -0.01375 0.02730 0.000001000.00000 131 D52 -0.02153 0.02332 0.000001000.00000 132 D53 0.06807 -0.03795 0.000001000.00000 133 D54 0.07766 -0.00072 0.000001000.00000 134 D55 0.06342 -0.00424 0.000001000.00000 135 D56 0.08551 -0.05177 0.000001000.00000 136 D57 0.09510 -0.01454 0.000001000.00000 137 D58 0.08087 -0.01807 0.000001000.00000 138 D59 0.07712 -0.04040 0.000001000.00000 139 D60 0.08672 -0.00317 0.000001000.00000 140 D61 0.07248 -0.00670 0.000001000.00000 141 D62 0.03624 0.04517 0.000001000.00000 142 D63 0.03526 0.00724 0.000001000.00000 143 D64 0.02471 0.02122 0.000001000.00000 144 D65 -0.06170 0.01985 0.000001000.00000 145 D66 -0.07984 0.04257 0.000001000.00000 146 D67 -0.06273 0.01964 0.000001000.00000 147 D68 0.08759 -0.02757 0.000001000.00000 148 D69 0.01872 -0.02652 0.000001000.00000 149 D70 0.00957 -0.00281 0.000001000.00000 150 D71 -0.01966 0.03044 0.000001000.00000 151 D72 -0.00589 0.07262 0.000001000.00000 152 D73 0.00820 -0.01774 0.000001000.00000 153 D74 0.08358 -0.10978 0.000001000.00000 154 D75 -0.10235 0.02682 0.000001000.00000 155 D76 -0.06720 0.07368 0.000001000.00000 156 D77 0.00819 -0.01835 0.000001000.00000 157 D78 -0.17775 0.11824 0.000001000.00000 158 D79 0.11036 -0.04178 0.000001000.00000 159 D80 0.18574 -0.13381 0.000001000.00000 160 D81 -0.00019 0.00278 0.000001000.00000 161 D82 0.04134 -0.04260 0.000001000.00000 162 D83 0.02387 -0.09633 0.000001000.00000 163 D84 0.01261 -0.02068 0.000001000.00000 164 D85 -0.00487 -0.07442 0.000001000.00000 165 D86 0.18533 -0.13563 0.000001000.00000 166 D87 0.16786 -0.18936 0.000001000.00000 167 D88 -0.04733 0.01351 0.000001000.00000 168 D89 -0.03570 -0.01589 0.000001000.00000 169 D90 0.06514 -0.00293 0.000001000.00000 170 D91 -0.01133 0.01552 0.000001000.00000 171 D92 0.00030 -0.01388 0.000001000.00000 172 D93 -0.11225 0.13200 0.000001000.00000 173 D94 -0.18872 0.15045 0.000001000.00000 174 D95 -0.17710 0.12106 0.000001000.00000 RFO step: Lambda0=4.837447285D-06 Lambda=-7.19856939D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.03754887 RMS(Int)= 0.00337095 Iteration 2 RMS(Cart)= 0.00339166 RMS(Int)= 0.00076770 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00076765 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61276 0.01032 0.00000 0.02277 0.02279 2.63555 R2 2.80016 0.01090 0.00000 0.03757 0.03699 2.83715 R3 2.07883 0.00211 0.00000 0.00766 0.00766 2.08649 R4 4.19374 0.00147 0.00000 0.01570 0.01687 4.21060 R5 2.61481 0.02069 0.00000 0.05360 0.05372 2.66853 R6 2.07233 0.00336 0.00000 0.00885 0.00885 2.08119 R7 2.61765 0.01412 0.00000 0.03840 0.03850 2.65615 R8 2.06954 0.00368 0.00000 0.00917 0.00917 2.07871 R9 2.80370 0.00969 0.00000 0.03224 0.03256 2.83626 R10 2.07664 0.00240 0.00000 0.00767 0.00767 2.08431 R11 4.06653 0.00113 0.00000 0.00770 0.00663 4.07317 R12 2.85715 0.01130 0.00000 0.03503 0.03571 2.89286 R13 2.11047 0.00262 0.00000 0.00504 0.00504 2.11551 R14 2.12920 0.00188 0.00000 0.00822 0.00822 2.13742 R15 2.11993 0.00264 0.00000 0.01346 0.01346 2.13338 R16 2.11455 0.00110 0.00000 -0.00859 -0.00772 2.10683 R17 4.28836 0.00088 0.00000 0.24446 0.24451 4.53287 R18 2.66257 -0.00094 0.00000 -0.00888 -0.00904 2.65353 R19 2.66671 -0.00248 0.00000 -0.00488 -0.00580 2.66091 R20 2.66500 0.00083 0.00000 -0.00787 -0.00796 2.65703 R21 2.06949 -0.00086 0.00000 -0.00182 -0.00182 2.06767 R22 2.81883 -0.00178 0.00000 0.00284 0.00242 2.82125 R23 2.06504 -0.00098 0.00000 -0.00097 -0.00097 2.06407 R24 2.81983 -0.00170 0.00000 0.00101 0.00095 2.82078 R25 2.30847 -0.00333 0.00000 -0.00231 -0.00231 2.30616 R26 2.30616 -0.00151 0.00000 -0.00139 -0.00139 2.30478 A1 2.11712 0.00101 0.00000 -0.01103 -0.01079 2.10632 A2 2.11561 -0.00177 0.00000 0.00692 0.00656 2.12217 A3 1.64638 -0.00168 0.00000 -0.00333 -0.00303 1.64334 A4 2.01503 0.00083 0.00000 0.01310 0.01272 2.02775 A5 1.67963 -0.00163 0.00000 0.01508 0.01370 1.69333 A6 1.63488 0.00311 0.00000 -0.04367 -0.04258 1.59230 A7 2.06593 -0.00166 0.00000 -0.00474 -0.00487 2.06106 A8 2.10812 -0.00009 0.00000 0.00129 0.00137 2.10949 A9 2.09000 0.00177 0.00000 0.00556 0.00564 2.09564 A10 2.04773 -0.00183 0.00000 0.00423 0.00413 2.05186 A11 2.10209 0.00150 0.00000 0.00056 0.00063 2.10272 A12 2.12249 0.00026 0.00000 -0.00283 -0.00287 2.11962 A13 2.03497 0.00197 0.00000 0.01032 0.00992 2.04489 A14 2.12651 -0.00114 0.00000 0.00515 0.00460 2.13111 A15 1.65686 -0.00251 0.00000 -0.00154 -0.00086 1.65600 A16 2.03528 -0.00014 0.00000 0.00753 0.00703 2.04231 A17 1.80914 -0.00153 0.00000 -0.02357 -0.02439 1.78475 A18 1.64054 0.00231 0.00000 -0.02775 -0.02779 1.61275 A19 1.96841 -0.00007 0.00000 0.00456 0.00384 1.97225 A20 1.95498 -0.00025 0.00000 0.00230 0.00235 1.95733 A21 1.84342 0.00009 0.00000 0.00347 0.00379 1.84721 A22 1.93802 -0.00021 0.00000 0.00705 0.00751 1.94553 A23 1.87997 0.00088 0.00000 -0.00753 -0.00763 1.87234 A24 1.87231 -0.00039 0.00000 -0.01155 -0.01164 1.86067 A25 1.95770 0.00206 0.00000 0.01547 0.01396 1.97166 A26 1.89507 -0.00034 0.00000 -0.01167 -0.01004 1.88503 A27 1.88756 0.00028 0.00000 -0.00500 -0.00773 1.87984 A28 1.88762 0.00118 0.00000 -0.01774 -0.01824 1.86938 A29 1.95479 -0.00245 0.00000 0.02074 0.02429 1.97908 A30 1.87874 -0.00082 0.00000 -0.00342 -0.00423 1.87450 A31 2.08950 -0.00280 0.00000 -0.07843 -0.07841 2.01109 A32 1.88541 -0.00084 0.00000 0.00324 0.00231 1.88773 A33 1.90424 0.00282 0.00000 0.01131 0.01115 1.91538 A34 1.55849 -0.00147 0.00000 -0.00378 -0.00333 1.55517 A35 1.75441 -0.00173 0.00000 0.00066 0.00013 1.75454 A36 2.18635 0.00079 0.00000 -0.00257 -0.00257 2.18378 A37 1.86976 -0.00080 0.00000 -0.00346 -0.00326 1.86650 A38 2.09103 0.00023 0.00000 0.00194 0.00178 2.09281 A39 1.82541 0.00287 0.00000 0.00935 0.00942 1.83483 A40 1.55704 -0.00155 0.00000 -0.01648 -0.01640 1.54065 A41 1.80202 -0.00138 0.00000 0.01036 0.01032 1.81234 A42 2.19890 0.00090 0.00000 -0.00783 -0.00779 2.19110 A43 1.86403 -0.00065 0.00000 0.00321 0.00214 1.86618 A44 2.10404 -0.00017 0.00000 0.00398 0.00496 2.10899 A45 1.43830 -0.00069 0.00000 0.06076 0.06177 1.50007 A46 1.52123 0.00320 0.00000 -0.00263 -0.00446 1.51676 A47 1.73344 -0.00180 0.00000 -0.03450 -0.03367 1.69977 A48 1.90297 0.00090 0.00000 -0.00051 -0.00062 1.90234 A49 2.03003 -0.00085 0.00000 -0.00481 -0.00489 2.02514 A50 2.35001 -0.00006 0.00000 0.00510 0.00525 2.35526 A51 1.89967 0.00143 0.00000 0.00086 -0.00007 1.89960 A52 2.02571 -0.00020 0.00000 0.00299 0.00327 2.02899 A53 2.35772 -0.00123 0.00000 -0.00352 -0.00323 2.35449 D1 0.56789 -0.00095 0.00000 0.01967 0.01868 0.58658 D2 -2.78315 -0.00068 0.00000 0.03179 0.03124 -2.75191 D3 -2.86940 -0.00050 0.00000 0.05845 0.05762 -2.81178 D4 0.06275 -0.00024 0.00000 0.07056 0.07017 0.13292 D5 -1.17732 0.00185 0.00000 0.00594 0.00640 -1.17092 D6 1.75482 0.00212 0.00000 0.01806 0.01895 1.77377 D7 -0.36877 -0.00073 0.00000 -0.07047 -0.07021 -0.43898 D8 1.71626 0.00179 0.00000 -0.09066 -0.09097 1.62529 D9 -2.53306 0.00080 0.00000 -0.10363 -0.10526 -2.63833 D10 3.05246 -0.00073 0.00000 -0.10643 -0.10640 2.94606 D11 -1.14570 0.00179 0.00000 -0.12662 -0.12716 -1.27286 D12 0.88816 0.00080 0.00000 -0.13959 -0.14145 0.74671 D13 1.35800 -0.00355 0.00000 -0.06716 -0.06752 1.29048 D14 -2.84016 -0.00103 0.00000 -0.08735 -0.08828 -2.92844 D15 -0.80630 -0.00202 0.00000 -0.10032 -0.10257 -0.90887 D16 1.05117 0.00201 0.00000 0.00696 0.00658 1.05775 D17 -1.16771 0.00105 0.00000 0.01870 0.01831 -1.14940 D18 2.99895 0.00181 0.00000 0.01767 0.01633 3.01529 D19 -1.08107 0.00154 0.00000 0.01640 0.01595 -1.06512 D20 2.98323 0.00057 0.00000 0.02813 0.02768 3.01091 D21 0.86671 0.00133 0.00000 0.02710 0.02570 0.89242 D22 -3.10772 0.00042 0.00000 0.00792 0.00806 -3.09966 D23 0.95659 -0.00055 0.00000 0.01966 0.01979 0.97637 D24 -1.15993 0.00022 0.00000 0.01863 0.01781 -1.14212 D25 -0.02021 -0.00038 0.00000 0.00703 0.00740 -0.01281 D26 2.96600 -0.00083 0.00000 0.02071 0.02124 2.98724 D27 -2.95459 -0.00042 0.00000 -0.00444 -0.00453 -2.95913 D28 0.03162 -0.00087 0.00000 0.00923 0.00930 0.04092 D29 -0.68216 0.00141 0.00000 0.01008 0.01084 -0.67132 D30 2.90908 -0.00029 0.00000 -0.04830 -0.04806 2.86101 D31 1.20195 -0.00124 0.00000 -0.01519 -0.01519 1.18676 D32 2.61674 0.00175 0.00000 -0.00410 -0.00347 2.61327 D33 -0.07521 0.00005 0.00000 -0.06248 -0.06238 -0.13758 D34 -1.78234 -0.00089 0.00000 -0.02937 -0.02950 -1.81184 D35 0.83123 -0.00154 0.00000 -0.06332 -0.06390 0.76732 D36 3.03284 -0.00208 0.00000 -0.04823 -0.04861 2.98424 D37 -1.21767 -0.00262 0.00000 -0.05879 -0.05907 -1.27674 D38 -2.73611 -0.00023 0.00000 -0.00873 -0.00873 -2.74484 D39 -0.53449 -0.00077 0.00000 0.00636 0.00657 -0.52793 D40 1.49818 -0.00131 0.00000 -0.00420 -0.00390 1.49428 D41 -0.96196 0.00157 0.00000 -0.05185 -0.05244 -1.01440 D42 1.23965 0.00103 0.00000 -0.03676 -0.03714 1.20251 D43 -3.01086 0.00049 0.00000 -0.04733 -0.04761 -3.05847 D44 -1.00873 -0.00188 0.00000 0.01031 0.01008 -0.99865 D45 1.21416 -0.00095 0.00000 0.00871 0.00865 1.22280 D46 -2.97078 -0.00118 0.00000 0.00997 0.00979 -2.96098 D47 1.06658 -0.00097 0.00000 0.01520 0.01473 1.08130 D48 -2.99372 -0.00004 0.00000 0.01361 0.01329 -2.98043 D49 -0.89547 -0.00027 0.00000 0.01487 0.01444 -0.88103 D50 3.13699 -0.00072 0.00000 0.00937 0.00935 -3.13684 D51 -0.92331 0.00022 0.00000 0.00778 0.00792 -0.91539 D52 1.17494 -0.00002 0.00000 0.00904 0.00906 1.18401 D53 -0.29823 0.00105 0.00000 0.08321 0.08376 -0.21447 D54 -2.38762 -0.00056 0.00000 0.09988 0.09977 -2.28785 D55 1.82810 0.00114 0.00000 0.10312 0.10253 1.93063 D56 -2.50892 0.00161 0.00000 0.07080 0.07132 -2.43760 D57 1.68488 -0.00001 0.00000 0.08747 0.08733 1.77221 D58 -0.38259 0.00169 0.00000 0.09070 0.09009 -0.29250 D59 1.72898 0.00167 0.00000 0.08531 0.08576 1.81474 D60 -0.36041 0.00006 0.00000 0.10198 0.10177 -0.25864 D61 -2.42787 0.00176 0.00000 0.10522 0.10453 -2.32335 D62 0.61991 0.00042 0.00000 0.09536 0.09229 0.71221 D63 -1.54613 -0.00076 0.00000 0.06538 0.06338 -1.48275 D64 2.66433 -0.00026 0.00000 0.07719 0.07436 2.73869 D65 1.95944 0.00125 0.00000 -0.08924 -0.08789 1.87154 D66 0.04598 0.00078 0.00000 -0.08305 -0.08220 -0.03622 D67 -2.30703 0.00043 0.00000 -0.08455 -0.08437 -2.39140 D68 -1.54021 -0.00238 0.00000 0.04370 0.04520 -1.49501 D69 -0.06843 0.00065 0.00000 0.06283 0.06247 -0.00595 D70 3.05558 -0.00009 0.00000 0.05261 0.05269 3.10827 D71 0.03859 -0.00077 0.00000 -0.07296 -0.07270 -0.03411 D72 -3.09172 -0.00014 0.00000 -0.09722 -0.09738 3.09409 D73 -0.02964 0.00039 0.00000 -0.00416 -0.00387 -0.03351 D74 1.71345 0.00098 0.00000 -0.02126 -0.02079 1.69266 D75 -1.93245 0.00100 0.00000 -0.02072 -0.02012 -1.95257 D76 -1.83150 -0.00035 0.00000 -0.00693 -0.00709 -1.83859 D77 -0.08841 0.00024 0.00000 -0.02403 -0.02401 -0.11242 D78 2.54888 0.00026 0.00000 -0.02348 -0.02334 2.52553 D79 1.85524 -0.00074 0.00000 -0.00007 -0.00038 1.85486 D80 -2.68486 -0.00015 0.00000 -0.01717 -0.01730 -2.70215 D81 -0.04757 -0.00013 0.00000 -0.01663 -0.01663 -0.06420 D82 1.99585 0.00265 0.00000 0.06732 0.06673 2.06258 D83 -1.16010 0.00186 0.00000 0.09827 0.09805 -1.06205 D84 0.00745 0.00055 0.00000 0.05577 0.05552 0.06297 D85 3.13468 -0.00024 0.00000 0.08672 0.08684 -3.06166 D86 -2.62444 -0.00005 0.00000 0.06372 0.06332 -2.56112 D87 0.50279 -0.00084 0.00000 0.09467 0.09464 0.59743 D88 -1.84609 -0.00267 0.00000 -0.04332 -0.04286 -1.88895 D89 1.31765 -0.00173 0.00000 -0.03027 -0.03026 1.28740 D90 1.48620 0.00001 0.00000 0.03608 0.03673 1.52293 D91 0.07309 -0.00030 0.00000 -0.02762 -0.02736 0.04573 D92 -3.04635 0.00064 0.00000 -0.01458 -0.01476 -3.06111 D93 -2.12666 0.00041 0.00000 0.03249 0.03297 -2.09369 D94 2.74342 0.00010 0.00000 -0.03121 -0.03112 2.71230 D95 -0.37602 0.00104 0.00000 -0.01817 -0.01852 -0.39454 Item Value Threshold Converged? Maximum Force 0.020693 0.000450 NO RMS Force 0.002854 0.000300 NO Maximum Displacement 0.225710 0.001800 NO RMS Displacement 0.038307 0.001200 NO Predicted change in Energy=-4.647757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666850 -4.547033 3.261947 2 6 0 -1.338207 -5.768788 3.303318 3 6 0 -2.645619 -5.827343 2.772902 4 6 0 -3.189605 -4.640926 2.251239 5 6 0 -2.885502 -3.367244 2.984657 6 6 0 -1.417860 -3.254933 3.405216 7 1 0 0.430823 -4.486460 3.364590 8 1 0 -0.806191 -6.697276 3.563646 9 1 0 -3.155834 -6.794327 2.651936 10 1 0 -4.075705 -4.641550 1.594455 11 1 0 -3.219087 -2.462679 2.415695 12 1 0 -1.406286 -2.963685 4.495878 13 1 0 -0.855552 -2.471990 2.845054 14 1 0 -3.504449 -3.400515 3.930767 15 8 0 -0.966285 -2.386157 0.156227 16 6 0 -1.836093 -4.539230 0.576866 17 6 0 -0.508432 -4.524974 1.039540 18 1 0 -2.340639 -5.405472 0.138404 19 1 0 0.148489 -5.394695 1.110746 20 6 0 0.043580 -3.172099 0.734337 21 8 0 1.137068 -2.641887 0.845906 22 6 0 -2.134234 -3.167718 0.068011 23 8 0 -3.125836 -2.608447 -0.369541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394674 0.000000 3 C 2.407050 1.412125 0.000000 4 C 2.719309 2.409692 1.405574 0.000000 5 C 2.528084 2.874557 2.480821 1.500882 0.000000 6 C 1.501354 2.517180 2.919676 2.528186 1.530836 7 H 1.104124 2.185769 3.407721 3.790898 3.520654 8 H 2.175772 1.101318 2.183015 3.410520 3.968359 9 H 3.408443 2.186275 1.100004 2.190623 3.453792 10 H 3.796018 3.418300 2.199997 1.102968 2.230044 11 H 3.402144 3.905885 3.431826 2.184646 1.119480 12 H 2.139239 3.048841 3.564426 3.321411 2.152842 13 H 2.124902 3.363307 3.803675 3.241096 2.222986 14 H 3.132698 3.270323 2.822718 2.111530 1.131073 15 O 3.795332 4.635159 4.637771 3.796869 3.556114 16 C 2.928626 3.032037 2.671544 2.155427 2.876156 17 C 2.228155 2.712986 3.044385 2.944545 3.282420 18 H 3.646232 3.339693 2.685436 2.401946 3.542938 19 H 2.451729 2.675366 3.279785 3.607182 4.102097 20 C 2.963775 3.905354 4.293933 3.861597 3.698857 21 O 3.566644 4.684375 5.307464 4.969026 4.613185 22 C 3.775838 4.226871 3.827735 2.837364 3.018450 23 O 4.795043 5.164617 4.524031 3.317157 3.447344 6 7 8 9 10 6 C 0.000000 7 H 2.221697 0.000000 8 H 3.499852 2.541168 0.000000 9 H 4.014386 4.324145 2.522193 0.000000 10 H 3.502242 4.844195 4.335140 2.568828 0.000000 11 H 2.202553 4.279945 5.007162 4.338546 2.481069 12 H 1.128938 2.640762 3.894723 4.597266 4.284773 13 H 1.114886 2.445969 4.286240 4.900121 4.079261 14 H 2.156676 4.121432 4.275980 3.643473 2.706446 15 O 3.393321 4.081272 5.497443 5.518573 4.101681 16 C 3.134311 3.593480 3.826057 3.336629 2.462076 17 C 2.834870 2.507896 3.343452 3.841682 3.612056 18 H 4.018508 4.351306 3.969328 2.985181 2.390422 19 H 3.506655 2.446307 2.936809 3.905482 4.317987 20 C 3.045696 2.965760 4.599344 5.199420 4.457308 21 O 3.667908 3.200781 5.254383 6.239672 5.633114 22 C 3.414343 4.380187 5.142076 4.568657 2.876025 23 O 4.193319 5.488214 6.129375 5.162540 2.982120 11 12 13 14 15 11 H 0.000000 12 H 2.804357 0.000000 13 H 2.402235 1.808395 0.000000 14 H 1.804553 2.216407 3.009583 0.000000 15 O 3.191578 4.399968 2.692475 4.660296 0.000000 16 C 3.099359 4.245672 3.221742 3.915193 2.359921 17 C 3.673487 3.897440 2.755924 4.312739 2.358900 18 H 3.823317 5.081626 4.258727 4.444809 3.317444 19 H 4.651900 4.448174 3.543745 5.027249 3.347406 20 C 3.738346 4.036674 2.398691 4.780988 1.404188 21 O 4.633836 4.460325 2.827719 5.624550 2.228262 22 C 2.680598 4.491942 3.135448 4.105188 1.408093 23 O 2.790606 5.172558 3.937821 4.389006 2.233720 16 17 18 19 20 16 C 0.000000 17 C 1.406041 0.000000 18 H 1.094162 2.223579 0.000000 19 H 2.226076 1.092260 2.672325 0.000000 20 C 2.329595 1.492694 3.320781 2.256684 0.000000 21 O 3.537228 2.508223 4.498045 2.936900 1.220365 22 C 1.492939 2.330074 2.248355 3.355227 2.277473 23 O 2.507399 3.536861 2.949219 4.547047 3.403152 21 22 23 21 O 0.000000 22 C 3.403387 0.000000 23 O 4.432920 1.219635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308477 -1.434722 0.255988 2 6 0 -2.285831 -0.936189 -0.605035 3 6 0 -2.380664 0.463771 -0.763830 4 6 0 -1.489643 1.263673 -0.027708 5 6 0 -1.176537 0.828753 1.374238 6 6 0 -0.914501 -0.675072 1.489592 7 1 0 -0.970778 -2.484533 0.201718 8 1 0 -2.838071 -1.606999 -1.281753 9 1 0 -3.034178 0.894601 -1.536691 10 1 0 -1.312925 2.324031 -0.274591 11 1 0 -0.343664 1.425586 1.825179 12 1 0 -1.539916 -1.056209 2.348715 13 1 0 0.148729 -0.923081 1.715434 14 1 0 -2.102962 1.055902 1.982075 15 8 0 2.133480 0.164489 0.256881 16 6 0 0.263763 0.626119 -1.107041 17 6 0 0.389289 -0.771950 -1.025807 18 1 0 -0.095838 1.176071 -1.981930 19 1 0 0.053190 -1.484612 -1.782234 20 6 0 1.596001 -1.052224 -0.193084 21 8 0 2.200989 -2.059499 0.136581 22 6 0 1.338427 1.209901 -0.250791 23 8 0 1.646212 2.338370 0.094658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277953 0.8453589 0.6545262 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9324403468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007559 -0.000228 -0.004005 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.455792422813E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 -0.005556722 0.002231469 -0.003981374 2 6 -0.007748227 0.006774222 -0.007489160 3 6 0.006900919 0.011985316 0.000055098 4 6 0.007418611 -0.002345091 0.008322997 5 6 0.004559557 -0.007526292 0.000117827 6 6 -0.001167753 -0.014949813 0.003078412 7 1 -0.002842313 -0.000851730 0.005378921 8 1 -0.001258297 0.001523715 -0.000085606 9 1 0.001706272 0.001365137 -0.001820787 10 1 -0.001154655 -0.000870283 0.005046549 11 1 0.002485896 -0.001381929 -0.002850177 12 1 0.002502566 -0.000088734 -0.002285054 13 1 -0.003001924 0.006053470 -0.002370141 14 1 -0.000430313 0.001270835 -0.002614761 15 8 -0.003148796 0.003736905 -0.000999007 16 6 0.002066703 0.000321018 -0.003605655 17 6 -0.001507779 -0.000341803 -0.003611671 18 1 -0.001264818 0.000126476 0.001561239 19 1 0.000617512 0.001123604 0.001035934 20 6 0.001238247 -0.005868368 0.004325391 21 8 0.000208125 -0.000448685 0.001370776 22 6 -0.000191384 -0.001784882 0.002654616 23 8 -0.000431428 -0.000054553 -0.001234367 ------------------------------------------------------------------- Cartesian Forces: Max 0.014949813 RMS 0.004073143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014144357 RMS 0.002305620 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06828 -0.00014 0.00969 0.01632 0.01931 Eigenvalues --- 0.02011 0.02168 0.02340 0.02711 0.03028 Eigenvalues --- 0.03260 0.03370 0.03695 0.03863 0.04194 Eigenvalues --- 0.04544 0.05154 0.05719 0.06358 0.06492 Eigenvalues --- 0.06957 0.07488 0.07592 0.07718 0.07882 Eigenvalues --- 0.08677 0.10276 0.10378 0.10779 0.12422 Eigenvalues --- 0.13628 0.14550 0.15646 0.15936 0.17044 Eigenvalues --- 0.18380 0.19143 0.21832 0.22907 0.25015 Eigenvalues --- 0.25638 0.26792 0.28117 0.30975 0.31283 Eigenvalues --- 0.31367 0.31444 0.31533 0.32441 0.32688 Eigenvalues --- 0.32757 0.33058 0.33217 0.34078 0.34187 Eigenvalues --- 0.35916 0.38138 0.42166 0.43320 0.48843 Eigenvalues --- 0.57208 0.96257 0.995621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D87 D7 1 0.48439 0.45654 0.24069 -0.18001 0.15227 D94 R1 R7 R20 D1 1 0.14790 -0.14591 -0.14577 -0.14405 -0.14104 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06344 -0.14591 0.00296 -0.06828 2 R2 0.00754 -0.01280 0.00025 -0.00014 3 R3 0.00702 0.00144 0.00129 0.00969 4 R4 -0.18191 0.48439 -0.00203 0.01632 5 R5 -0.03903 0.08917 0.00182 0.01931 6 R6 -0.00335 -0.00041 0.00200 0.02011 7 R7 0.05612 -0.14577 0.00104 0.02168 8 R8 -0.00302 -0.00303 0.00203 0.02340 9 R9 0.01734 -0.00940 -0.00101 0.02711 10 R10 0.00730 -0.00208 0.00094 0.03028 11 R11 -0.16815 0.45654 -0.00126 0.03260 12 R12 0.00088 0.02862 -0.00065 0.03370 13 R13 -0.00027 -0.00319 0.00138 0.03695 14 R14 -0.00437 0.00460 0.00028 0.03863 15 R15 -0.00334 0.01441 -0.00136 0.04194 16 R16 -0.01324 -0.02435 0.00032 0.04544 17 R17 0.43882 0.24069 0.00028 0.05154 18 R18 -0.00547 0.00020 0.00004 0.05719 19 R19 0.00042 0.02340 -0.00166 0.06358 20 R20 0.06212 -0.14405 -0.00213 0.06492 21 R21 0.01273 -0.01417 -0.00094 0.06957 22 R22 0.01353 0.02789 0.00328 0.07488 23 R23 0.01320 -0.01108 -0.00149 0.07592 24 R24 0.01994 0.01616 -0.00084 0.07718 25 R25 0.00055 0.02832 -0.00005 0.07882 26 R26 0.00071 0.00088 0.00152 0.08677 27 A1 -0.04986 0.01434 0.00127 0.10276 28 A2 -0.00036 0.00477 0.00165 0.10378 29 A3 0.07566 -0.09771 0.00094 0.10779 30 A4 0.00864 0.02284 -0.00093 0.12422 31 A5 0.06869 -0.04054 -0.00423 0.13628 32 A6 0.02381 -0.02887 0.00114 0.14550 33 A7 -0.01638 0.03751 0.00056 0.15646 34 A8 -0.00820 -0.00925 -0.00056 0.15936 35 A9 0.03169 -0.02708 -0.00036 0.17044 36 A10 -0.01908 0.03217 0.00123 0.18380 37 A11 0.02947 -0.02648 0.00097 0.19143 38 A12 -0.00781 -0.00324 0.00023 0.21832 39 A13 -0.04450 0.02357 -0.00202 0.22907 40 A14 -0.01663 0.00200 -0.00067 0.25015 41 A15 0.08542 -0.07612 -0.00455 0.25638 42 A16 -0.00361 0.02479 0.00225 0.26792 43 A17 0.04414 -0.02137 -0.00211 0.28117 44 A18 0.04005 -0.03440 -0.00396 0.30975 45 A19 -0.01863 0.01350 0.00077 0.31283 46 A20 -0.00839 0.00117 0.00234 0.31367 47 A21 0.01455 -0.00425 0.00077 0.31444 48 A22 0.00514 0.00403 -0.00356 0.31533 49 A23 0.00677 -0.00885 -0.00208 0.32441 50 A24 0.00329 -0.00809 -0.00050 0.32688 51 A25 -0.00423 0.02085 -0.00192 0.32757 52 A26 -0.00466 -0.02735 0.00002 0.33058 53 A27 -0.00757 0.00254 0.00099 0.33217 54 A28 0.00551 -0.02416 -0.00020 0.34078 55 A29 0.00559 0.01730 -0.00101 0.34187 56 A30 0.00555 0.00783 -0.00141 0.35916 57 A31 -0.08235 0.03484 -0.00375 0.38138 58 A32 0.00223 -0.00529 0.00150 0.42166 59 A33 -0.00787 -0.01771 0.00139 0.43320 60 A34 0.08916 -0.07050 -0.01968 0.48843 61 A35 0.09566 -0.02034 -0.01869 0.57208 62 A36 -0.05391 0.03207 0.00061 0.96257 63 A37 -0.01065 0.01758 -0.00004 0.99562 64 A38 -0.03439 0.01251 0.000001000.00000 65 A39 0.00200 0.01113 0.000001000.00000 66 A40 0.08154 -0.08797 0.000001000.00000 67 A41 0.10010 -0.05391 0.000001000.00000 68 A42 -0.04511 0.02729 0.000001000.00000 69 A43 -0.01605 0.03513 0.000001000.00000 70 A44 -0.03327 0.00521 0.000001000.00000 71 A45 0.09868 -0.01654 0.000001000.00000 72 A46 -0.09436 0.00439 0.000001000.00000 73 A47 0.02270 -0.01484 0.000001000.00000 74 A48 0.01345 -0.02338 0.000001000.00000 75 A49 -0.01053 0.00091 0.000001000.00000 76 A50 -0.00312 0.02322 0.000001000.00000 77 A51 0.01111 -0.02351 0.000001000.00000 78 A52 -0.00487 0.01322 0.000001000.00000 79 A53 -0.00599 0.01093 0.000001000.00000 80 D1 0.14008 -0.14104 0.000001000.00000 81 D2 0.18438 -0.13728 0.000001000.00000 82 D3 -0.05333 0.05861 0.000001000.00000 83 D4 -0.00903 0.06238 0.000001000.00000 84 D5 0.02175 -0.03563 0.000001000.00000 85 D6 0.06605 -0.03186 0.000001000.00000 86 D7 -0.18157 0.15227 0.000001000.00000 87 D8 -0.18033 0.11683 0.000001000.00000 88 D9 -0.18011 0.11332 0.000001000.00000 89 D10 0.00250 -0.03453 0.000001000.00000 90 D11 0.00375 -0.06998 0.000001000.00000 91 D12 0.00396 -0.07349 0.000001000.00000 92 D13 -0.06036 0.01464 0.000001000.00000 93 D14 -0.05912 -0.02080 0.000001000.00000 94 D15 -0.05890 -0.02431 0.000001000.00000 95 D16 -0.02138 0.01466 0.000001000.00000 96 D17 0.00000 0.01185 0.000001000.00000 97 D18 0.00095 0.03641 0.000001000.00000 98 D19 0.00409 0.02507 0.000001000.00000 99 D20 0.02547 0.02226 0.000001000.00000 100 D21 0.02642 0.04682 0.000001000.00000 101 D22 -0.01406 0.00973 0.000001000.00000 102 D23 0.00732 0.00691 0.000001000.00000 103 D24 0.00827 0.03148 0.000001000.00000 104 D25 0.02900 -0.00029 0.000001000.00000 105 D26 0.04849 0.01878 0.000001000.00000 106 D27 -0.01033 -0.00603 0.000001000.00000 107 D28 0.00916 0.01304 0.000001000.00000 108 D29 -0.14509 0.11654 0.000001000.00000 109 D30 0.04259 -0.03432 0.000001000.00000 110 D31 -0.05719 0.05500 0.000001000.00000 111 D32 -0.16796 0.09922 0.000001000.00000 112 D33 0.01972 -0.05164 0.000001000.00000 113 D34 -0.08007 0.03769 0.000001000.00000 114 D35 0.09024 -0.10625 0.000001000.00000 115 D36 0.07476 -0.08855 0.000001000.00000 116 D37 0.08297 -0.10012 0.000001000.00000 117 D38 -0.09013 0.03162 0.000001000.00000 118 D39 -0.10560 0.04932 0.000001000.00000 119 D40 -0.09739 0.03775 0.000001000.00000 120 D41 -0.02032 -0.01266 0.000001000.00000 121 D42 -0.03579 0.00504 0.000001000.00000 122 D43 -0.02758 -0.00653 0.000001000.00000 123 D44 0.00426 0.01691 0.000001000.00000 124 D45 -0.01747 0.01649 0.000001000.00000 125 D46 -0.02556 0.01289 0.000001000.00000 126 D47 -0.00730 0.01432 0.000001000.00000 127 D48 -0.02903 0.01390 0.000001000.00000 128 D49 -0.03713 0.01031 0.000001000.00000 129 D50 0.00702 0.02723 0.000001000.00000 130 D51 -0.01471 0.02681 0.000001000.00000 131 D52 -0.02281 0.02321 0.000001000.00000 132 D53 0.06496 -0.02718 0.000001000.00000 133 D54 0.06958 0.01015 0.000001000.00000 134 D55 0.05585 0.00627 0.000001000.00000 135 D56 0.08736 -0.04320 0.000001000.00000 136 D57 0.09197 -0.00587 0.000001000.00000 137 D58 0.07824 -0.00975 0.000001000.00000 138 D59 0.07660 -0.03041 0.000001000.00000 139 D60 0.08122 0.00692 0.000001000.00000 140 D61 0.06749 0.00304 0.000001000.00000 141 D62 0.01342 0.05430 0.000001000.00000 142 D63 0.02075 0.01311 0.000001000.00000 143 D64 0.00700 0.02770 0.000001000.00000 144 D65 -0.05001 0.01151 0.000001000.00000 145 D66 -0.06430 0.03408 0.000001000.00000 146 D67 -0.05016 0.01085 0.000001000.00000 147 D68 0.07907 -0.02217 0.000001000.00000 148 D69 0.01215 -0.02100 0.000001000.00000 149 D70 0.00590 0.00237 0.000001000.00000 150 D71 -0.01052 0.02461 0.000001000.00000 151 D72 0.00510 0.06427 0.000001000.00000 152 D73 0.00961 -0.01769 0.000001000.00000 153 D74 0.09878 -0.11196 0.000001000.00000 154 D75 -0.09680 0.02393 0.000001000.00000 155 D76 -0.07412 0.07355 0.000001000.00000 156 D77 0.01504 -0.02072 0.000001000.00000 157 D78 -0.18054 0.11518 0.000001000.00000 158 D79 0.11103 -0.04044 0.000001000.00000 159 D80 0.20019 -0.13471 0.000001000.00000 160 D81 0.00461 0.00119 0.000001000.00000 161 D82 0.03147 -0.03772 0.000001000.00000 162 D83 0.01163 -0.08787 0.000001000.00000 163 D84 0.00362 -0.01572 0.000001000.00000 164 D85 -0.01622 -0.06587 0.000001000.00000 165 D86 0.18514 -0.12986 0.000001000.00000 166 D87 0.16529 -0.18001 0.000001000.00000 167 D88 -0.04845 0.00955 0.000001000.00000 168 D89 -0.04044 -0.01933 0.000001000.00000 169 D90 0.06010 -0.00134 0.000001000.00000 170 D91 -0.01033 0.01264 0.000001000.00000 171 D92 -0.00233 -0.01624 0.000001000.00000 172 D93 -0.12879 0.13392 0.000001000.00000 173 D94 -0.19923 0.14790 0.000001000.00000 174 D95 -0.19122 0.11903 0.000001000.00000 RFO step: Lambda0=1.279294410D-04 Lambda=-3.32963279D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.06218280 RMS(Int)= 0.00388002 Iteration 2 RMS(Cart)= 0.00413436 RMS(Int)= 0.00132552 Iteration 3 RMS(Cart)= 0.00001640 RMS(Int)= 0.00132543 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00132543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63555 -0.00890 0.00000 -0.01570 -0.01575 2.61981 R2 2.83715 -0.01005 0.00000 -0.04535 -0.04657 2.79058 R3 2.08649 -0.00237 0.00000 -0.00866 -0.00866 2.07783 R4 4.21060 -0.00093 0.00000 -0.02916 -0.02797 4.18263 R5 2.66853 -0.01210 0.00000 -0.04585 -0.04546 2.62307 R6 2.08119 -0.00191 0.00000 -0.00649 -0.00649 2.07470 R7 2.65615 -0.01414 0.00000 -0.03550 -0.03509 2.62106 R8 2.07871 -0.00179 0.00000 -0.00604 -0.00604 2.07267 R9 2.83626 -0.01049 0.00000 -0.03596 -0.03508 2.80117 R10 2.08431 -0.00208 0.00000 -0.00643 -0.00643 2.07788 R11 4.07317 -0.00127 0.00000 -0.03607 -0.03704 4.03613 R12 2.89286 -0.00715 0.00000 -0.03138 -0.03023 2.86263 R13 2.11551 -0.00041 0.00000 -0.00224 -0.00224 2.11327 R14 2.13742 -0.00199 0.00000 -0.00987 -0.00987 2.12755 R15 2.13338 -0.00220 0.00000 -0.00640 -0.00640 2.12699 R16 2.10683 0.00260 0.00000 -0.00541 -0.00451 2.10232 R17 4.53287 -0.00113 0.00000 0.20388 0.20356 4.73643 R18 2.65353 0.00435 0.00000 0.00194 0.00136 2.65489 R19 2.66091 0.00005 0.00000 0.00564 0.00413 2.66504 R20 2.65703 -0.00302 0.00000 0.01476 0.01450 2.67153 R21 2.06767 -0.00014 0.00000 0.00401 0.00401 2.07167 R22 2.82125 -0.00158 0.00000 0.01100 0.01062 2.83186 R23 2.06407 -0.00046 0.00000 0.00364 0.00364 2.06771 R24 2.82078 -0.00322 0.00000 0.00562 0.00616 2.82694 R25 2.30616 0.00012 0.00000 -0.00181 -0.00181 2.30435 R26 2.30478 0.00077 0.00000 0.00193 0.00193 2.30670 A1 2.10632 -0.00100 0.00000 -0.02157 -0.02207 2.08425 A2 2.12217 0.00071 0.00000 0.01681 0.01717 2.13934 A3 1.64334 -0.00164 0.00000 0.00573 0.00709 1.65044 A4 2.02775 0.00003 0.00000 0.00255 0.00277 2.03052 A5 1.69333 0.00176 0.00000 0.03166 0.02918 1.72251 A6 1.59230 0.00107 0.00000 -0.02737 -0.02621 1.56609 A7 2.06106 0.00134 0.00000 -0.00101 -0.00209 2.05897 A8 2.10949 -0.00047 0.00000 0.00929 0.00975 2.11924 A9 2.09564 -0.00066 0.00000 -0.00395 -0.00352 2.09212 A10 2.05186 0.00172 0.00000 0.01083 0.01030 2.06216 A11 2.10272 -0.00055 0.00000 -0.00578 -0.00543 2.09730 A12 2.11962 -0.00109 0.00000 -0.00487 -0.00467 2.11495 A13 2.04489 -0.00050 0.00000 0.01747 0.01631 2.06119 A14 2.13111 0.00021 0.00000 -0.00496 -0.00506 2.12604 A15 1.65600 -0.00050 0.00000 0.01195 0.01380 1.66980 A16 2.04231 0.00011 0.00000 -0.00242 -0.00137 2.04095 A17 1.78475 0.00108 0.00000 -0.03535 -0.03717 1.74758 A18 1.61275 -0.00005 0.00000 -0.00499 -0.00554 1.60721 A19 1.97225 0.00130 0.00000 0.01481 0.01004 1.98229 A20 1.95733 -0.00095 0.00000 -0.01454 -0.01331 1.94402 A21 1.84721 -0.00080 0.00000 0.00986 0.01130 1.85851 A22 1.94553 0.00020 0.00000 -0.01162 -0.00930 1.93623 A23 1.87234 -0.00050 0.00000 0.00723 0.00750 1.87983 A24 1.86067 0.00069 0.00000 -0.00453 -0.00515 1.85552 A25 1.97166 -0.00136 0.00000 0.01004 0.00595 1.97761 A26 1.88503 0.00022 0.00000 -0.01483 -0.01195 1.87308 A27 1.87984 0.00154 0.00000 -0.02073 -0.02391 1.85592 A28 1.86938 0.00076 0.00000 -0.00966 -0.01027 1.85910 A29 1.97908 -0.00013 0.00000 0.00899 0.01526 1.99433 A30 1.87450 -0.00105 0.00000 0.02646 0.02515 1.89965 A31 2.01109 -0.00236 0.00000 -0.07651 -0.07919 1.93190 A32 1.88773 -0.00161 0.00000 0.00357 0.00299 1.89072 A33 1.91538 -0.00195 0.00000 -0.01370 -0.01470 1.90069 A34 1.55517 0.00069 0.00000 0.01611 0.01711 1.57228 A35 1.75454 -0.00038 0.00000 0.00819 0.00740 1.76194 A36 2.18378 0.00006 0.00000 -0.00688 -0.00647 2.17731 A37 1.86650 0.00118 0.00000 -0.00049 0.00011 1.86661 A38 2.09281 -0.00043 0.00000 0.00135 0.00055 2.09337 A39 1.83483 -0.00111 0.00000 0.00335 0.00329 1.83812 A40 1.54065 0.00072 0.00000 -0.01813 -0.01810 1.52255 A41 1.81234 -0.00090 0.00000 0.01603 0.01596 1.82831 A42 2.19110 0.00004 0.00000 -0.00198 -0.00163 2.18947 A43 1.86618 0.00086 0.00000 -0.00211 -0.00361 1.86257 A44 2.10899 -0.00034 0.00000 0.00488 0.00614 2.11514 A45 1.50007 -0.00036 0.00000 0.10806 0.10847 1.60854 A46 1.51676 0.00088 0.00000 -0.01166 -0.01479 1.50197 A47 1.69977 -0.00097 0.00000 -0.06325 -0.06146 1.63831 A48 1.90234 -0.00033 0.00000 0.00217 0.00230 1.90465 A49 2.02514 0.00049 0.00000 0.00083 0.00094 2.02608 A50 2.35526 -0.00015 0.00000 -0.00323 -0.00349 2.35177 A51 1.89960 -0.00010 0.00000 -0.00342 -0.00375 1.89584 A52 2.02899 0.00018 0.00000 0.00040 0.00007 2.02905 A53 2.35449 -0.00009 0.00000 0.00238 0.00206 2.35656 D1 0.58658 -0.00085 0.00000 0.02988 0.02811 0.61469 D2 -2.75191 0.00037 0.00000 0.05421 0.05317 -2.69874 D3 -2.81178 -0.00204 0.00000 0.01985 0.01862 -2.79316 D4 0.13292 -0.00083 0.00000 0.04419 0.04368 0.17660 D5 -1.17092 -0.00172 0.00000 -0.00692 -0.00604 -1.17696 D6 1.77377 -0.00050 0.00000 0.01741 0.01902 1.79280 D7 -0.43898 0.00113 0.00000 -0.12996 -0.12891 -0.56789 D8 1.62529 0.00141 0.00000 -0.14567 -0.14589 1.47940 D9 -2.63833 0.00109 0.00000 -0.13297 -0.13467 -2.77300 D10 2.94606 0.00216 0.00000 -0.12273 -0.12234 2.82371 D11 -1.27286 0.00244 0.00000 -0.13844 -0.13933 -1.41219 D12 0.74671 0.00212 0.00000 -0.12574 -0.12811 0.61860 D13 1.29048 0.00006 0.00000 -0.10827 -0.10799 1.18248 D14 -2.92844 0.00034 0.00000 -0.12398 -0.12498 -3.05342 D15 -0.90887 0.00002 0.00000 -0.11128 -0.11376 -1.02263 D16 1.05775 -0.00116 0.00000 -0.02612 -0.02631 1.03144 D17 -1.14940 -0.00125 0.00000 -0.01890 -0.01951 -1.16891 D18 3.01529 -0.00099 0.00000 -0.02090 -0.02267 2.99262 D19 -1.06512 -0.00011 0.00000 -0.01030 -0.01021 -1.07533 D20 3.01091 -0.00020 0.00000 -0.00308 -0.00341 3.00750 D21 0.89242 0.00006 0.00000 -0.00508 -0.00657 0.88585 D22 -3.09966 -0.00046 0.00000 -0.01153 -0.01115 -3.11081 D23 0.97637 -0.00054 0.00000 -0.00431 -0.00435 0.97202 D24 -1.14212 -0.00028 0.00000 -0.00631 -0.00751 -1.14963 D25 -0.01281 0.00003 0.00000 0.02293 0.02340 0.01059 D26 2.98724 0.00056 0.00000 0.02391 0.02463 3.01187 D27 -2.95913 -0.00120 0.00000 -0.00275 -0.00280 -2.96193 D28 0.04092 -0.00066 0.00000 -0.00177 -0.00157 0.03935 D29 -0.67132 0.00139 0.00000 0.02263 0.02397 -0.64734 D30 2.86101 0.00188 0.00000 -0.00615 -0.00573 2.85528 D31 1.18676 0.00222 0.00000 -0.00711 -0.00714 1.17962 D32 2.61327 0.00080 0.00000 0.02170 0.02278 2.63605 D33 -0.13758 0.00129 0.00000 -0.00708 -0.00693 -0.14451 D34 -1.81184 0.00163 0.00000 -0.00804 -0.00833 -1.82017 D35 0.76732 -0.00183 0.00000 -0.12699 -0.12814 0.63918 D36 2.98424 -0.00128 0.00000 -0.14278 -0.14368 2.84056 D37 -1.27674 -0.00142 0.00000 -0.14983 -0.15008 -1.42682 D38 -2.74484 -0.00227 0.00000 -0.10057 -0.10098 -2.84582 D39 -0.52793 -0.00172 0.00000 -0.11636 -0.11652 -0.64445 D40 1.49428 -0.00186 0.00000 -0.12341 -0.12292 1.37136 D41 -1.01440 -0.00169 0.00000 -0.12659 -0.12796 -1.14237 D42 1.20251 -0.00115 0.00000 -0.14239 -0.14350 1.05901 D43 -3.05847 -0.00129 0.00000 -0.14943 -0.14990 3.07482 D44 -0.99865 0.00042 0.00000 -0.01285 -0.01342 -1.01206 D45 1.22280 0.00029 0.00000 -0.01676 -0.01681 1.20599 D46 -2.96098 -0.00004 0.00000 -0.01132 -0.01179 -2.97277 D47 1.08130 -0.00002 0.00000 0.00123 -0.00067 1.08064 D48 -2.98043 -0.00014 0.00000 -0.00268 -0.00406 -2.98449 D49 -0.88103 -0.00048 0.00000 0.00276 0.00096 -0.88007 D50 -3.13684 0.00027 0.00000 -0.00845 -0.00901 3.13733 D51 -0.91539 0.00014 0.00000 -0.01236 -0.01240 -0.92779 D52 1.18401 -0.00019 0.00000 -0.00693 -0.00738 1.17662 D53 -0.21447 0.00080 0.00000 0.16844 0.16932 -0.04515 D54 -2.28785 0.00082 0.00000 0.18717 0.18725 -2.10060 D55 1.93063 0.00169 0.00000 0.15559 0.15384 2.08448 D56 -2.43760 0.00087 0.00000 0.18579 0.18696 -2.25064 D57 1.77221 0.00089 0.00000 0.20452 0.20490 1.97710 D58 -0.29250 0.00176 0.00000 0.17294 0.17149 -0.12101 D59 1.81474 0.00023 0.00000 0.19325 0.19379 2.00852 D60 -0.25864 0.00025 0.00000 0.21198 0.21172 -0.04692 D61 -2.32335 0.00113 0.00000 0.18039 0.17831 -2.14503 D62 0.71221 -0.00102 0.00000 0.11759 0.11321 0.82541 D63 -1.48275 -0.00034 0.00000 0.11404 0.11318 -1.36957 D64 2.73869 -0.00051 0.00000 0.10332 0.09960 2.83829 D65 1.87154 0.00122 0.00000 -0.13765 -0.13439 1.73715 D66 -0.03622 0.00160 0.00000 -0.13206 -0.12959 -0.16581 D67 -2.39140 0.00169 0.00000 -0.12394 -0.12424 -2.51564 D68 -1.49501 -0.00041 0.00000 0.03063 0.03388 -1.46113 D69 -0.00595 0.00043 0.00000 0.05597 0.05584 0.04989 D70 3.10827 0.00085 0.00000 0.04879 0.04920 -3.12572 D71 -0.03411 -0.00031 0.00000 -0.05095 -0.05059 -0.08470 D72 3.09409 -0.00051 0.00000 -0.09059 -0.09082 3.00326 D73 -0.03351 -0.00034 0.00000 0.02341 0.02386 -0.00965 D74 1.69266 -0.00025 0.00000 0.00186 0.00248 1.69514 D75 -1.95257 0.00079 0.00000 0.00492 0.00604 -1.94653 D76 -1.83859 0.00028 0.00000 0.01667 0.01635 -1.82224 D77 -0.11242 0.00037 0.00000 -0.00488 -0.00503 -0.11745 D78 2.52553 0.00142 0.00000 -0.00182 -0.00147 2.52406 D79 1.85486 -0.00107 0.00000 0.02659 0.02598 1.88084 D80 -2.70215 -0.00098 0.00000 0.00504 0.00460 -2.69755 D81 -0.06420 0.00007 0.00000 0.00809 0.00816 -0.05604 D82 2.06258 -0.00175 0.00000 0.01404 0.01249 2.07507 D83 -1.06205 -0.00150 0.00000 0.06426 0.06359 -0.99846 D84 0.06297 0.00014 0.00000 0.02584 0.02552 0.08850 D85 -3.06166 0.00040 0.00000 0.07606 0.07662 -2.98504 D86 -2.56112 -0.00127 0.00000 0.03820 0.03725 -2.52388 D87 0.59743 -0.00101 0.00000 0.08842 0.08834 0.68578 D88 -1.88895 0.00094 0.00000 -0.04932 -0.04855 -1.93750 D89 1.28740 0.00039 0.00000 -0.04032 -0.04028 1.24712 D90 1.52293 -0.00039 0.00000 0.07071 0.07019 1.59312 D91 0.04573 -0.00035 0.00000 -0.03968 -0.03954 0.00619 D92 -3.06111 -0.00090 0.00000 -0.03067 -0.03127 -3.09238 D93 -2.09369 0.00070 0.00000 0.07134 0.07103 -2.02266 D94 2.71230 0.00075 0.00000 -0.03905 -0.03870 2.67360 D95 -0.39454 0.00019 0.00000 -0.03005 -0.03043 -0.42497 Item Value Threshold Converged? Maximum Force 0.014144 0.000450 NO RMS Force 0.002306 0.000300 NO Maximum Displacement 0.317762 0.001800 NO RMS Displacement 0.063023 0.001200 NO Predicted change in Energy=-2.004888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661663 -4.553052 3.253426 2 6 0 -1.335079 -5.764134 3.295056 3 6 0 -2.628108 -5.807679 2.792148 4 6 0 -3.165440 -4.642033 2.266475 5 6 0 -2.833074 -3.358869 2.930016 6 6 0 -1.413241 -3.297916 3.454510 7 1 0 0.433515 -4.482032 3.320767 8 1 0 -0.820060 -6.696598 3.560791 9 1 0 -3.149444 -6.767707 2.694439 10 1 0 -4.056489 -4.653565 1.622316 11 1 0 -3.050935 -2.487142 2.264273 12 1 0 -1.489140 -3.126944 4.564410 13 1 0 -0.795122 -2.488032 3.007659 14 1 0 -3.527848 -3.265408 3.810977 15 8 0 -1.001042 -2.395802 0.097208 16 6 0 -1.854028 -4.545312 0.583442 17 6 0 -0.518397 -4.507054 1.045194 18 1 0 -2.340811 -5.427471 0.151385 19 1 0 0.150885 -5.369124 1.123554 20 6 0 0.008401 -3.143815 0.725906 21 8 0 1.086003 -2.587943 0.855265 22 6 0 -2.172061 -3.180423 0.052776 23 8 0 -3.185128 -2.617370 -0.330195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386341 0.000000 3 C 2.377767 1.388069 0.000000 4 C 2.692748 2.380611 1.387006 0.000000 5 C 2.499138 2.857016 2.461237 1.482317 0.000000 6 C 1.476709 2.472603 2.865926 2.507644 1.514839 7 H 1.099542 2.184576 3.377915 3.753613 3.476317 8 H 2.171256 1.097884 2.156392 3.375988 3.948485 9 H 3.377310 2.158661 1.096810 2.168386 3.431583 10 H 3.767687 3.381936 2.177328 1.099564 2.209765 11 H 3.309838 3.839967 3.388716 2.157933 1.118296 12 H 2.106461 2.930830 3.409472 3.222729 2.128660 13 H 2.083871 3.332715 3.798202 3.287474 2.217574 14 H 3.191224 3.364230 2.882826 2.100458 1.125850 15 O 3.838049 4.656551 4.642300 3.799460 3.508367 16 C 2.924142 3.017894 2.659164 2.135827 2.805813 17 C 2.213353 2.703535 3.032220 2.918319 3.198220 18 H 3.634117 3.317756 2.683417 2.402194 3.498889 19 H 2.421273 2.660740 3.270984 3.582309 4.025970 20 C 2.970402 3.907881 4.279802 3.832921 3.602545 21 O 3.559097 4.680001 5.283260 4.928040 4.500898 22 C 3.795995 4.229477 3.822906 2.832591 2.957582 23 O 4.791355 5.144632 4.498596 3.292772 3.361954 6 7 8 9 10 6 C 0.000000 7 H 2.197845 0.000000 8 H 3.451695 2.556045 0.000000 9 H 3.953677 4.295834 2.486293 0.000000 10 H 3.490198 4.803571 4.290238 2.538065 0.000000 11 H 2.180839 4.151765 4.937335 4.303253 2.473184 12 H 1.125553 2.660735 3.767936 4.416849 4.192585 13 H 1.112501 2.362968 4.244832 4.894543 4.152737 14 H 2.144689 4.172874 4.378102 3.695396 2.645124 15 O 3.500741 4.098980 5.525034 5.520397 4.093800 16 C 3.161221 3.567885 3.815983 3.327679 2.437583 17 C 2.840346 2.466778 3.348632 3.840959 3.587844 18 H 4.038072 4.316911 3.943021 2.986175 2.388748 19 H 3.488516 2.386327 2.940245 3.913551 4.296833 20 C 3.080599 2.950398 4.620085 5.194198 4.427892 21 O 3.675100 3.176794 5.275794 6.228322 5.594675 22 C 3.487321 4.377554 5.147578 4.560950 2.860886 23 O 4.233995 5.468186 6.113380 5.135657 2.952568 11 12 13 14 15 11 H 0.000000 12 H 2.852925 0.000000 13 H 2.375145 1.820259 0.000000 14 H 1.795951 2.177881 2.952529 0.000000 15 O 2.984387 4.552878 2.919183 4.575264 0.000000 16 C 2.914419 4.241817 3.351195 3.854453 2.363134 17 C 3.461205 3.902810 2.829186 4.271772 2.364108 18 H 3.689730 5.049015 4.380383 4.413184 3.314956 19 H 4.456311 4.422277 3.570080 5.018061 3.349771 20 C 3.486736 4.120318 2.506410 4.694412 1.404906 21 O 4.371466 4.547487 2.860317 5.521125 2.228750 22 C 2.478664 4.563341 3.332672 3.996181 1.410280 23 O 2.601198 5.205113 4.107326 4.205558 2.236514 16 17 18 19 20 16 C 0.000000 17 C 1.413714 0.000000 18 H 1.096283 2.228734 0.000000 19 H 2.233845 1.094187 2.675269 0.000000 20 C 2.335194 1.495954 3.326253 2.265044 0.000000 21 O 3.542452 2.508617 4.505710 2.946421 1.219407 22 C 1.498557 2.340821 2.255532 3.366460 2.282293 23 O 2.514661 3.545990 2.973459 4.562293 3.404574 21 22 23 21 O 0.000000 22 C 3.407345 0.000000 23 O 4.432690 1.220655 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352319 -1.403758 0.225410 2 6 0 -2.309754 -0.854580 -0.613437 3 6 0 -2.362516 0.528076 -0.723955 4 6 0 -1.447481 1.277863 0.000143 5 6 0 -1.077294 0.807812 1.356343 6 6 0 -0.990955 -0.700105 1.472389 7 1 0 -1.020794 -2.448748 0.141270 8 1 0 -2.900269 -1.480532 -1.295218 9 1 0 -3.020434 0.996993 -1.465744 10 1 0 -1.251648 2.334774 -0.231438 11 1 0 -0.133279 1.290671 1.711688 12 1 0 -1.738290 -1.003992 2.257254 13 1 0 0.012827 -1.079352 1.766077 14 1 0 -1.892212 1.158486 2.049506 15 8 0 2.167363 0.126661 0.208792 16 6 0 0.267584 0.638062 -1.100296 17 6 0 0.361015 -0.770527 -1.024565 18 1 0 -0.084912 1.194738 -1.976478 19 1 0 -0.000662 -1.472145 -1.782303 20 6 0 1.569592 -1.077810 -0.198248 21 8 0 2.136904 -2.100984 0.145591 22 6 0 1.372391 1.195241 -0.254940 23 8 0 1.676744 2.307756 0.144658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2399770 0.8515386 0.6567586 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1417016319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.007289 -0.001339 0.012758 Ang= -1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.448621410993E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 0.010546321 -0.001881095 -0.007996687 2 6 0.008333037 -0.007332189 0.003250074 3 6 -0.007006414 -0.010504959 0.000748215 4 6 -0.003054009 0.006602939 -0.010248084 5 6 -0.004407565 0.007247005 0.001281460 6 6 0.001697395 -0.001009265 0.005874551 7 1 0.001549832 -0.002277304 0.007217928 8 1 0.001773427 -0.001032621 0.000291827 9 1 -0.000838790 -0.002303583 -0.002120642 10 1 -0.004991805 -0.000412330 0.003264089 11 1 0.000330537 0.001763506 -0.002893721 12 1 0.004092331 0.003327200 0.001466483 13 1 -0.003375149 0.010749749 -0.002378488 14 1 -0.002600932 0.001262590 0.000538347 15 8 -0.004855144 0.002197198 0.000777810 16 6 0.005042331 0.001900561 -0.003928935 17 6 -0.006428124 0.002479390 -0.003584625 18 1 -0.000364775 0.001553032 0.001517331 19 1 0.000076735 0.002523189 -0.000778726 20 6 -0.001835171 -0.009999372 0.002540781 21 8 0.001586737 0.000666056 0.001646733 22 6 0.002271594 -0.003361090 0.005970677 23 8 0.002457602 -0.002158606 -0.002456395 ------------------------------------------------------------------- Cartesian Forces: Max 0.010749749 RMS 0.004448447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013456759 RMS 0.002605090 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06831 0.00083 0.00983 0.01625 0.01905 Eigenvalues --- 0.02011 0.02170 0.02386 0.02720 0.03068 Eigenvalues --- 0.03282 0.03352 0.03737 0.03910 0.04178 Eigenvalues --- 0.04560 0.05134 0.05651 0.06279 0.06427 Eigenvalues --- 0.06940 0.07426 0.07546 0.07793 0.07883 Eigenvalues --- 0.08737 0.10303 0.10339 0.10843 0.12369 Eigenvalues --- 0.13627 0.14471 0.15715 0.15954 0.17100 Eigenvalues --- 0.18536 0.19021 0.21699 0.22917 0.24955 Eigenvalues --- 0.25530 0.26744 0.28020 0.30988 0.31293 Eigenvalues --- 0.31399 0.31450 0.31607 0.32549 0.32689 Eigenvalues --- 0.32766 0.33059 0.33237 0.34079 0.34191 Eigenvalues --- 0.35927 0.38102 0.42247 0.43363 0.49204 Eigenvalues --- 0.57483 0.96260 0.995661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D87 D7 1 0.48525 0.45767 0.23513 -0.18172 0.15294 D94 R7 R1 R20 D1 1 0.14893 -0.14739 -0.14615 -0.14346 -0.13837 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07076 -0.14615 -0.00145 -0.06831 2 R2 0.01703 -0.01357 -0.00012 0.00083 3 R3 0.00941 0.00128 0.00251 0.00983 4 R4 -0.23458 0.48525 -0.00282 0.01625 5 R5 -0.03427 0.08803 0.00171 0.01905 6 R6 -0.00274 -0.00055 0.00177 0.02011 7 R7 0.06809 -0.14739 -0.00056 0.02170 8 R8 -0.00237 -0.00329 0.00230 0.02386 9 R9 0.02843 -0.01180 -0.00105 0.02720 10 R10 0.00938 -0.00231 -0.00135 0.03068 11 R11 -0.21554 0.45767 -0.00088 0.03282 12 R12 0.00772 0.02740 0.00045 0.03352 13 R13 0.00030 -0.00361 0.00114 0.03737 14 R14 -0.00346 0.00442 0.00141 0.03910 15 R15 -0.00294 0.01417 0.00003 0.04178 16 R16 -0.00765 -0.02518 0.00135 0.04560 17 R17 0.36530 0.23513 0.00082 0.05134 18 R18 -0.00559 0.00028 0.00014 0.05651 19 R19 -0.00243 0.02390 -0.00018 0.06279 20 R20 0.06798 -0.14346 -0.00227 0.06427 21 R21 0.01364 -0.01397 -0.00084 0.06940 22 R22 0.01137 0.02875 0.00474 0.07426 23 R23 0.01435 -0.01086 -0.00153 0.07546 24 R24 0.01840 0.01730 -0.00011 0.07793 25 R25 0.00076 0.02822 0.00198 0.07883 26 R26 0.00030 0.00100 0.00218 0.08737 27 A1 -0.05162 0.01807 0.00278 0.10303 28 A2 -0.00492 0.00402 0.00108 0.10339 29 A3 0.07747 -0.09821 0.00094 0.10843 30 A4 0.00768 0.02161 -0.00118 0.12369 31 A5 0.06687 -0.04123 -0.00280 0.13627 32 A6 0.04681 -0.02850 0.00283 0.14471 33 A7 -0.01858 0.03889 0.00014 0.15715 34 A8 -0.01021 -0.01018 -0.00112 0.15954 35 A9 0.03563 -0.02797 0.00215 0.17100 36 A10 -0.02085 0.03134 0.00273 0.18536 37 A11 0.03261 -0.02609 0.00134 0.19021 38 A12 -0.00829 -0.00279 -0.00040 0.21699 39 A13 -0.04654 0.02072 0.00158 0.22917 40 A14 -0.01820 0.00155 0.00015 0.24955 41 A15 0.08347 -0.07476 0.00357 0.25530 42 A16 -0.00159 0.02406 0.01055 0.26744 43 A17 0.05013 -0.02110 0.00747 0.28020 44 A18 0.05494 -0.03515 0.00359 0.30988 45 A19 -0.02037 0.01279 -0.00026 0.31293 46 A20 -0.00907 0.00294 -0.00248 0.31399 47 A21 0.01467 -0.00559 0.00167 0.31450 48 A22 0.00553 0.00477 0.00619 0.31607 49 A23 0.00689 -0.00944 -0.00794 0.32549 50 A24 0.00516 -0.00797 0.00119 0.32689 51 A25 -0.01215 0.02365 0.00006 0.32766 52 A26 0.00223 -0.02610 0.00013 0.33059 53 A27 -0.00285 -0.00184 -0.00478 0.33237 54 A28 0.00987 -0.02385 -0.00053 0.34079 55 A29 0.00493 0.01677 0.00217 0.34191 56 A30 -0.00191 0.00856 -0.00633 0.35927 57 A31 -0.07651 0.03722 0.00469 0.38102 58 A32 0.00321 -0.00490 -0.00441 0.42247 59 A33 -0.00477 -0.01760 0.00566 0.43363 60 A34 0.09651 -0.07165 0.01847 0.49204 61 A35 0.09585 -0.01912 0.01618 0.57483 62 A36 -0.05781 0.03283 -0.00241 0.96260 63 A37 -0.01073 0.01731 0.00208 0.99566 64 A38 -0.03877 0.01322 0.000001000.00000 65 A39 0.00590 0.01143 0.000001000.00000 66 A40 0.09481 -0.08808 0.000001000.00000 67 A41 0.09593 -0.05367 0.000001000.00000 68 A42 -0.04884 0.02689 0.000001000.00000 69 A43 -0.01789 0.03518 0.000001000.00000 70 A44 -0.03500 0.00517 0.000001000.00000 71 A45 0.07865 -0.02197 0.000001000.00000 72 A46 -0.09082 0.00739 0.000001000.00000 73 A47 0.03014 -0.01118 0.000001000.00000 74 A48 0.01396 -0.02298 0.000001000.00000 75 A49 -0.00983 0.00079 0.000001000.00000 76 A50 -0.00425 0.02312 0.000001000.00000 77 A51 0.01184 -0.02265 0.000001000.00000 78 A52 -0.00392 0.01393 0.000001000.00000 79 A53 -0.00647 0.01133 0.000001000.00000 80 D1 0.14299 -0.13837 0.000001000.00000 81 D2 0.19179 -0.13603 0.000001000.00000 82 D3 -0.07551 0.06119 0.000001000.00000 83 D4 -0.02671 0.06352 0.000001000.00000 84 D5 0.02956 -0.03550 0.000001000.00000 85 D6 0.07836 -0.03316 0.000001000.00000 86 D7 -0.16882 0.15294 0.000001000.00000 87 D8 -0.16220 0.12029 0.000001000.00000 88 D9 -0.16473 0.11668 0.000001000.00000 89 D10 0.03753 -0.03182 0.000001000.00000 90 D11 0.04415 -0.06447 0.000001000.00000 91 D12 0.04161 -0.06808 0.000001000.00000 92 D13 -0.05079 0.01727 0.000001000.00000 93 D14 -0.04417 -0.01538 0.000001000.00000 94 D15 -0.04671 -0.01899 0.000001000.00000 95 D16 -0.01822 0.01353 0.000001000.00000 96 D17 0.00326 0.01055 0.000001000.00000 97 D18 0.00307 0.03543 0.000001000.00000 98 D19 0.00513 0.02464 0.000001000.00000 99 D20 0.02661 0.02166 0.000001000.00000 100 D21 0.02642 0.04654 0.000001000.00000 101 D22 -0.01533 0.01048 0.000001000.00000 102 D23 0.00615 0.00749 0.000001000.00000 103 D24 0.00596 0.03237 0.000001000.00000 104 D25 0.02162 -0.00034 0.000001000.00000 105 D26 0.04843 0.01905 0.000001000.00000 106 D27 -0.02182 -0.00432 0.000001000.00000 107 D28 0.00499 0.01507 0.000001000.00000 108 D29 -0.15312 0.11810 0.000001000.00000 109 D30 0.05718 -0.03348 0.000001000.00000 110 D31 -0.05805 0.05545 0.000001000.00000 111 D32 -0.18363 0.10042 0.000001000.00000 112 D33 0.02667 -0.05115 0.000001000.00000 113 D34 -0.08856 0.03778 0.000001000.00000 114 D35 0.11458 -0.10377 0.000001000.00000 115 D36 0.09822 -0.08461 0.000001000.00000 116 D37 0.10813 -0.09580 0.000001000.00000 117 D38 -0.08833 0.03574 0.000001000.00000 118 D39 -0.10469 0.05491 0.000001000.00000 119 D40 -0.09478 0.04372 0.000001000.00000 120 D41 0.00130 -0.00999 0.000001000.00000 121 D42 -0.01507 0.00917 0.000001000.00000 122 D43 -0.00516 -0.00202 0.000001000.00000 123 D44 0.00595 0.01655 0.000001000.00000 124 D45 -0.01669 0.01687 0.000001000.00000 125 D46 -0.02354 0.01203 0.000001000.00000 126 D47 -0.00952 0.01381 0.000001000.00000 127 D48 -0.03217 0.01413 0.000001000.00000 128 D49 -0.03901 0.00929 0.000001000.00000 129 D50 0.00780 0.02783 0.000001000.00000 130 D51 -0.01485 0.02815 0.000001000.00000 131 D52 -0.02169 0.02331 0.000001000.00000 132 D53 0.04020 -0.02796 0.000001000.00000 133 D54 0.03795 0.00606 0.000001000.00000 134 D55 0.03051 0.00175 0.000001000.00000 135 D56 0.06412 -0.04605 0.000001000.00000 136 D57 0.06187 -0.01202 0.000001000.00000 137 D58 0.05443 -0.01634 0.000001000.00000 138 D59 0.05093 -0.03359 0.000001000.00000 139 D60 0.04868 0.00044 0.000001000.00000 140 D61 0.04124 -0.00388 0.000001000.00000 141 D62 -0.02276 0.05049 0.000001000.00000 142 D63 -0.00824 0.00980 0.000001000.00000 143 D64 -0.02257 0.02335 0.000001000.00000 144 D65 -0.02357 0.01377 0.000001000.00000 145 D66 -0.03138 0.03537 0.000001000.00000 146 D67 -0.02377 0.01165 0.000001000.00000 147 D68 0.07066 -0.02301 0.000001000.00000 148 D69 0.00191 -0.02316 0.000001000.00000 149 D70 -0.00112 0.00029 0.000001000.00000 150 D71 0.00119 0.02585 0.000001000.00000 151 D72 0.02353 0.06675 0.000001000.00000 152 D73 0.00701 -0.01879 0.000001000.00000 153 D74 0.11489 -0.11313 0.000001000.00000 154 D75 -0.09576 0.02214 0.000001000.00000 155 D76 -0.08679 0.07302 0.000001000.00000 156 D77 0.02110 -0.02133 0.000001000.00000 157 D78 -0.18955 0.11395 0.000001000.00000 158 D79 0.10952 -0.04029 0.000001000.00000 159 D80 0.21741 -0.13463 0.000001000.00000 160 D81 0.00675 0.00064 0.000001000.00000 161 D82 0.02593 -0.03727 0.000001000.00000 162 D83 -0.00275 -0.08890 0.000001000.00000 163 D84 -0.00522 -0.01587 0.000001000.00000 164 D85 -0.03390 -0.06750 0.000001000.00000 165 D86 0.18770 -0.13009 0.000001000.00000 166 D87 0.15902 -0.18172 0.000001000.00000 167 D88 -0.04555 0.00962 0.000001000.00000 168 D89 -0.04169 -0.01907 0.000001000.00000 169 D90 0.04582 -0.00563 0.000001000.00000 170 D91 -0.00529 0.01365 0.000001000.00000 171 D92 -0.00143 -0.01505 0.000001000.00000 172 D93 -0.15902 0.12965 0.000001000.00000 173 D94 -0.21013 0.14893 0.000001000.00000 174 D95 -0.20627 0.12024 0.000001000.00000 RFO step: Lambda0=3.064199104D-05 Lambda=-4.84204913D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397527 RMS(Int)= 0.00036071 Iteration 2 RMS(Cart)= 0.00040501 RMS(Int)= 0.00008963 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61981 0.00814 0.00000 0.01051 0.01056 2.63037 R2 2.79058 0.01346 0.00000 0.03990 0.03980 2.83038 R3 2.07783 0.00184 0.00000 0.00471 0.00471 2.08254 R4 4.18263 0.00082 0.00000 -0.00052 -0.00049 4.18214 R5 2.62307 0.01237 0.00000 0.02448 0.02460 2.64768 R6 2.07470 0.00178 0.00000 0.00357 0.00357 2.07827 R7 2.62106 0.01320 0.00000 0.02152 0.02158 2.64265 R8 2.07267 0.00260 0.00000 0.00536 0.00536 2.07803 R9 2.80117 0.00889 0.00000 0.02312 0.02305 2.82422 R10 2.07788 0.00214 0.00000 0.00522 0.00522 2.08309 R11 4.03613 0.00041 0.00000 0.00771 0.00765 4.04378 R12 2.86263 0.00903 0.00000 0.01888 0.01884 2.88147 R13 2.11327 0.00303 0.00000 0.00771 0.00771 2.12099 R14 2.12755 0.00213 0.00000 0.00402 0.00402 2.13157 R15 2.12699 0.00168 0.00000 0.00326 0.00326 2.13025 R16 2.10232 0.00371 0.00000 0.00375 0.00372 2.10605 R17 4.73643 -0.00054 0.00000 -0.07621 -0.07617 4.66026 R18 2.65489 0.00143 0.00000 -0.00077 -0.00073 2.65416 R19 2.66504 -0.00370 0.00000 -0.00082 -0.00074 2.66431 R20 2.67153 -0.00232 0.00000 -0.01529 -0.01544 2.65609 R21 2.07167 -0.00169 0.00000 -0.00475 -0.00475 2.06692 R22 2.83186 -0.00662 0.00000 -0.01415 -0.01414 2.81772 R23 2.06771 -0.00200 0.00000 -0.00501 -0.00501 2.06270 R24 2.82694 -0.00416 0.00000 -0.00704 -0.00704 2.81991 R25 2.30435 0.00188 0.00000 0.00297 0.00297 2.30732 R26 2.30670 -0.00226 0.00000 -0.00218 -0.00218 2.30452 A1 2.08425 0.00204 0.00000 0.00721 0.00709 2.09135 A2 2.13934 -0.00210 0.00000 -0.01397 -0.01391 2.12543 A3 1.65044 -0.00089 0.00000 -0.01279 -0.01282 1.63761 A4 2.03052 -0.00012 0.00000 0.00327 0.00325 2.03377 A5 1.72251 -0.00214 0.00000 -0.01239 -0.01237 1.71014 A6 1.56609 0.00356 0.00000 0.03809 0.03819 1.60427 A7 2.05897 -0.00139 0.00000 0.00121 0.00115 2.06013 A8 2.11924 -0.00043 0.00000 -0.00475 -0.00471 2.11453 A9 2.09212 0.00179 0.00000 0.00379 0.00381 2.09593 A10 2.06216 -0.00137 0.00000 -0.00040 -0.00051 2.06165 A11 2.09730 0.00119 0.00000 0.00039 0.00037 2.09767 A12 2.11495 0.00008 0.00000 -0.00236 -0.00238 2.11257 A13 2.06119 0.00238 0.00000 0.01083 0.01079 2.07198 A14 2.12604 -0.00141 0.00000 -0.00793 -0.00779 2.11825 A15 1.66980 -0.00183 0.00000 -0.01788 -0.01779 1.65201 A16 2.04095 -0.00108 0.00000 -0.00906 -0.00929 2.03166 A17 1.74758 -0.00082 0.00000 0.00103 0.00096 1.74854 A18 1.60721 0.00284 0.00000 0.03395 0.03405 1.64126 A19 1.98229 -0.00068 0.00000 -0.00335 -0.00334 1.97895 A20 1.94402 -0.00015 0.00000 -0.00643 -0.00650 1.93752 A21 1.85851 -0.00001 0.00000 0.00646 0.00645 1.86496 A22 1.93623 0.00028 0.00000 -0.00515 -0.00524 1.93098 A23 1.87983 0.00085 0.00000 0.00906 0.00907 1.88890 A24 1.85552 -0.00023 0.00000 0.00091 0.00095 1.85648 A25 1.97761 -0.00004 0.00000 0.00257 0.00255 1.98017 A26 1.87308 0.00021 0.00000 0.00466 0.00464 1.87772 A27 1.85592 0.00183 0.00000 0.01183 0.01157 1.86749 A28 1.85910 0.00191 0.00000 0.01554 0.01540 1.87450 A29 1.99433 -0.00227 0.00000 -0.03318 -0.03307 1.96126 A30 1.89965 -0.00165 0.00000 0.00027 0.00034 1.89999 A31 1.93190 -0.00376 0.00000 0.01053 0.01033 1.94223 A32 1.89072 -0.00192 0.00000 -0.00269 -0.00290 1.88782 A33 1.90069 0.00190 0.00000 0.00154 0.00139 1.90208 A34 1.57228 -0.00024 0.00000 0.00273 0.00283 1.57511 A35 1.76194 -0.00206 0.00000 -0.01102 -0.01097 1.75097 A36 2.17731 0.00013 0.00000 0.00194 0.00190 2.17921 A37 1.86661 0.00046 0.00000 0.00055 0.00052 1.86713 A38 2.09337 -0.00049 0.00000 0.00076 0.00080 2.09417 A39 1.83812 0.00267 0.00000 0.01246 0.01238 1.85050 A40 1.52255 -0.00124 0.00000 -0.00804 -0.00815 1.51440 A41 1.82831 -0.00098 0.00000 -0.00889 -0.00878 1.81953 A42 2.18947 0.00053 0.00000 0.00445 0.00449 2.19396 A43 1.86257 -0.00024 0.00000 0.00591 0.00585 1.86842 A44 2.11514 -0.00049 0.00000 -0.00837 -0.00837 2.10676 A45 1.60854 -0.00184 0.00000 -0.01154 -0.01152 1.59702 A46 1.50197 0.00459 0.00000 0.01978 0.01979 1.52177 A47 1.63831 -0.00268 0.00000 -0.01406 -0.01409 1.62422 A48 1.90465 -0.00017 0.00000 -0.00394 -0.00402 1.90063 A49 2.02608 0.00002 0.00000 0.00268 0.00272 2.02880 A50 2.35177 0.00014 0.00000 0.00143 0.00146 2.35323 A51 1.89584 0.00187 0.00000 0.00355 0.00325 1.89910 A52 2.02905 -0.00080 0.00000 -0.00196 -0.00202 2.02703 A53 2.35656 -0.00098 0.00000 0.00010 0.00004 2.35660 D1 0.61469 -0.00090 0.00000 -0.02616 -0.02618 0.58850 D2 -2.69874 -0.00093 0.00000 -0.02409 -0.02415 -2.72289 D3 -2.79316 -0.00173 0.00000 -0.04122 -0.04110 -2.83425 D4 0.17660 -0.00176 0.00000 -0.03915 -0.03906 0.13754 D5 -1.17696 0.00171 0.00000 -0.00559 -0.00549 -1.18245 D6 1.79280 0.00168 0.00000 -0.00351 -0.00346 1.78934 D7 -0.56789 -0.00034 0.00000 0.01348 0.01352 -0.55437 D8 1.47940 0.00213 0.00000 0.03708 0.03711 1.51650 D9 -2.77300 0.00123 0.00000 0.04547 0.04558 -2.72742 D10 2.82371 0.00076 0.00000 0.03027 0.03030 2.85401 D11 -1.41219 0.00323 0.00000 0.05387 0.05388 -1.35830 D12 0.61860 0.00233 0.00000 0.06226 0.06236 0.68096 D13 1.18248 -0.00216 0.00000 -0.00716 -0.00726 1.17522 D14 -3.05342 0.00031 0.00000 0.01644 0.01632 -3.03710 D15 -1.02263 -0.00059 0.00000 0.02483 0.02480 -0.99783 D16 1.03144 0.00123 0.00000 -0.01582 -0.01580 1.01565 D17 -1.16891 0.00068 0.00000 -0.01978 -0.01972 -1.18864 D18 2.99262 0.00163 0.00000 -0.00790 -0.00799 2.98463 D19 -1.07533 -0.00027 0.00000 -0.01808 -0.01819 -1.09352 D20 3.00750 -0.00082 0.00000 -0.02204 -0.02211 2.98539 D21 0.88585 0.00014 0.00000 -0.01016 -0.01038 0.87546 D22 -3.11081 -0.00059 0.00000 -0.02694 -0.02692 -3.13773 D23 0.97202 -0.00114 0.00000 -0.03090 -0.03085 0.94118 D24 -1.14963 -0.00019 0.00000 -0.01902 -0.01912 -1.16875 D25 0.01059 -0.00001 0.00000 0.01358 0.01361 0.02420 D26 3.01187 -0.00077 0.00000 -0.00538 -0.00539 3.00649 D27 -2.96193 0.00024 0.00000 0.01241 0.01247 -2.94946 D28 0.03935 -0.00052 0.00000 -0.00656 -0.00653 0.03282 D29 -0.64734 0.00032 0.00000 0.00334 0.00343 -0.64391 D30 2.85528 0.00087 0.00000 0.02453 0.02459 2.87986 D31 1.17962 -0.00111 0.00000 -0.00317 -0.00329 1.17633 D32 2.63605 0.00100 0.00000 0.02228 0.02236 2.65842 D33 -0.14451 0.00155 0.00000 0.04346 0.04352 -0.10099 D34 -1.82017 -0.00044 0.00000 0.01577 0.01564 -1.80453 D35 0.63918 -0.00072 0.00000 -0.01512 -0.01512 0.62406 D36 2.84056 -0.00102 0.00000 -0.03010 -0.03011 2.81045 D37 -1.42682 -0.00137 0.00000 -0.02860 -0.02864 -1.45546 D38 -2.84582 -0.00136 0.00000 -0.03529 -0.03520 -2.88102 D39 -0.64445 -0.00166 0.00000 -0.05027 -0.05018 -0.69463 D40 1.37136 -0.00201 0.00000 -0.04877 -0.04871 1.32265 D41 -1.14237 0.00120 0.00000 0.00202 0.00203 -1.14034 D42 1.05901 0.00090 0.00000 -0.01296 -0.01296 1.04605 D43 3.07482 0.00055 0.00000 -0.01147 -0.01149 3.06332 D44 -1.01206 -0.00161 0.00000 -0.02458 -0.02454 -1.03661 D45 1.20599 -0.00107 0.00000 -0.02090 -0.02088 1.18511 D46 -2.97277 -0.00186 0.00000 -0.02078 -0.02069 -2.99347 D47 1.08064 0.00020 0.00000 -0.01781 -0.01777 1.06287 D48 -2.98449 0.00074 0.00000 -0.01412 -0.01410 -2.99859 D49 -0.88007 -0.00005 0.00000 -0.01401 -0.01392 -0.89399 D50 3.13733 -0.00039 0.00000 -0.01944 -0.01931 3.11803 D51 -0.92779 0.00015 0.00000 -0.01576 -0.01564 -0.94344 D52 1.17662 -0.00064 0.00000 -0.01564 -0.01546 1.16117 D53 -0.04515 0.00039 0.00000 0.00564 0.00569 -0.03947 D54 -2.10060 -0.00108 0.00000 -0.01150 -0.01160 -2.11219 D55 2.08448 0.00103 0.00000 -0.00253 -0.00252 2.08195 D56 -2.25064 0.00090 0.00000 0.02124 0.02128 -2.22936 D57 1.97710 -0.00057 0.00000 0.00409 0.00400 1.98111 D58 -0.12101 0.00155 0.00000 0.01306 0.01307 -0.10794 D59 2.00852 0.00053 0.00000 0.01766 0.01774 2.02626 D60 -0.04692 -0.00094 0.00000 0.00052 0.00045 -0.04646 D61 -2.14503 0.00118 0.00000 0.00949 0.00953 -2.13551 D62 0.82541 -0.00164 0.00000 -0.02205 -0.02230 0.80312 D63 -1.36957 -0.00144 0.00000 -0.01168 -0.01184 -1.38142 D64 2.83829 -0.00125 0.00000 -0.01040 -0.01067 2.82762 D65 1.73715 0.00202 0.00000 0.01947 0.01918 1.75633 D66 -0.16581 0.00200 0.00000 0.02241 0.02235 -0.14347 D67 -2.51564 0.00166 0.00000 0.02002 0.02003 -2.49561 D68 -1.46113 -0.00452 0.00000 -0.04268 -0.04264 -1.50378 D69 0.04989 -0.00030 0.00000 -0.02580 -0.02572 0.02417 D70 -3.12572 -0.00063 0.00000 -0.02149 -0.02140 3.13607 D71 -0.08470 0.00012 0.00000 0.03554 0.03555 -0.04915 D72 3.00326 0.00163 0.00000 0.06170 0.06165 3.06492 D73 -0.00965 0.00110 0.00000 0.02538 0.02554 0.01589 D74 1.69514 0.00172 0.00000 0.02614 0.02616 1.72130 D75 -1.94653 0.00115 0.00000 0.02761 0.02763 -1.91890 D76 -1.82224 -0.00018 0.00000 0.01952 0.01966 -1.80258 D77 -0.11745 0.00044 0.00000 0.02028 0.02029 -0.09716 D78 2.52406 -0.00013 0.00000 0.02175 0.02176 2.54582 D79 1.88084 -0.00022 0.00000 0.01371 0.01385 1.89470 D80 -2.69755 0.00041 0.00000 0.01447 0.01448 -2.68308 D81 -0.05604 -0.00016 0.00000 0.01594 0.01594 -0.04009 D82 2.07507 0.00153 0.00000 -0.03488 -0.03503 2.04004 D83 -0.99846 -0.00043 0.00000 -0.06803 -0.06813 -1.06659 D84 0.08850 0.00014 0.00000 -0.03215 -0.03218 0.05632 D85 -2.98504 -0.00182 0.00000 -0.06530 -0.06528 -3.05031 D86 -2.52388 -0.00011 0.00000 -0.03809 -0.03808 -2.56195 D87 0.68578 -0.00207 0.00000 -0.07123 -0.07118 0.61460 D88 -1.93750 -0.00225 0.00000 -0.00736 -0.00722 -1.94472 D89 1.24712 -0.00183 0.00000 -0.01281 -0.01269 1.23443 D90 1.59312 -0.00012 0.00000 0.00000 0.00001 1.59313 D91 0.00619 0.00023 0.00000 0.00515 0.00519 0.01138 D92 -3.09238 0.00065 0.00000 -0.00029 -0.00028 -3.09265 D93 -2.02266 -0.00031 0.00000 0.00561 0.00558 -2.01708 D94 2.67360 0.00004 0.00000 0.01076 0.01076 2.68436 D95 -0.42497 0.00046 0.00000 0.00532 0.00529 -0.41968 Item Value Threshold Converged? Maximum Force 0.013457 0.000450 NO RMS Force 0.002605 0.000300 NO Maximum Displacement 0.111711 0.001800 NO RMS Displacement 0.023944 0.001200 NO Predicted change in Energy=-2.612791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646009 -4.568317 3.257511 2 6 0 -1.324584 -5.783464 3.278181 3 6 0 -2.634520 -5.814765 2.782056 4 6 0 -3.173233 -4.630998 2.268166 5 6 0 -2.829186 -3.337510 2.933065 6 6 0 -1.399985 -3.290487 3.462419 7 1 0 0.450308 -4.514060 3.355600 8 1 0 -0.804419 -6.721530 3.521004 9 1 0 -3.157869 -6.774521 2.662899 10 1 0 -4.085848 -4.636874 1.649925 11 1 0 -3.026905 -2.468946 2.250250 12 1 0 -1.457646 -3.103320 4.572554 13 1 0 -0.799480 -2.478641 2.990882 14 1 0 -3.533031 -3.221578 3.806847 15 8 0 -1.029216 -2.391056 0.131586 16 6 0 -1.852385 -4.554938 0.586311 17 6 0 -0.526040 -4.503622 1.048618 18 1 0 -2.332957 -5.441513 0.162797 19 1 0 0.156137 -5.352524 1.122450 20 6 0 -0.010679 -3.135720 0.748626 21 8 0 1.062354 -2.570234 0.888695 22 6 0 -2.179434 -3.202376 0.050664 23 8 0 -3.183681 -2.668433 -0.389310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391932 0.000000 3 C 2.394550 1.401090 0.000000 4 C 2.714700 2.401210 1.398428 0.000000 5 C 2.527136 2.892339 2.489477 1.494513 0.000000 6 C 1.497771 2.500912 2.891185 2.523414 1.524809 7 H 1.102033 2.183488 3.396609 3.785002 3.509685 8 H 2.175052 1.099774 2.171989 3.398707 3.987098 9 H 3.395635 2.172947 1.099646 2.179619 3.463245 10 H 3.797568 3.404477 2.185292 1.102326 2.216753 11 H 3.330255 3.865303 3.410468 2.167072 1.122378 12 H 2.129392 2.979309 3.455843 3.253805 2.150324 13 H 2.112200 3.358590 3.813228 3.284762 2.204701 14 H 3.232704 3.423447 2.929529 2.117418 1.127978 15 O 3.828670 4.636456 4.617768 3.765517 3.461784 16 C 2.931011 3.005663 2.649565 2.139874 2.818426 17 C 2.213094 2.691954 3.028134 2.917388 3.196161 18 H 3.631187 3.292319 2.662851 2.407400 3.513895 19 H 2.411825 2.650550 3.279592 3.594158 4.031223 20 C 2.958121 3.890442 4.265755 3.814001 3.571621 21 O 3.538661 4.661755 5.270548 4.908145 4.462314 22 C 3.808025 4.220148 3.806860 2.818850 2.957816 23 O 4.832043 5.158503 4.500950 3.303627 3.407566 6 7 8 9 10 6 C 0.000000 7 H 2.220839 0.000000 8 H 3.482842 2.544528 0.000000 9 H 3.983451 4.313752 2.505569 0.000000 10 H 3.508810 4.847795 4.314453 2.541022 0.000000 11 H 2.188870 4.182739 4.963741 4.327285 2.486294 12 H 1.127278 2.666731 3.824122 4.473841 4.219123 13 H 1.114472 2.416179 4.275882 4.911634 4.154076 14 H 2.161774 4.212022 4.447099 3.751368 2.638367 15 O 3.469999 4.134054 5.503789 5.491217 4.085590 16 C 3.174192 3.601809 3.795362 3.308028 2.475145 17 C 2.839351 2.505101 3.333063 3.832676 3.612694 18 H 4.047821 4.335981 3.905436 2.950915 2.435491 19 H 3.485537 2.403438 2.924023 3.921440 4.334146 20 C 3.052670 2.984735 4.601537 5.177849 4.435403 21 O 3.633997 3.199794 5.258056 6.215634 5.599504 22 C 3.500768 4.422518 5.130144 4.532254 2.872252 23 O 4.290028 5.535031 6.113840 5.116308 2.974415 11 12 13 14 15 11 H 0.000000 12 H 2.873691 0.000000 13 H 2.347350 1.823483 0.000000 14 H 1.801559 2.215292 2.947891 0.000000 15 O 2.912999 4.518082 2.869847 4.523981 0.000000 16 C 2.915399 4.260651 3.346876 3.869661 2.359400 17 C 3.440662 3.904724 2.819169 4.277086 2.357344 18 H 3.697996 5.067472 4.373583 4.432538 3.317530 19 H 4.440575 4.423396 3.558574 5.035562 3.340235 20 C 3.434688 4.088666 2.466104 4.665518 1.404522 21 O 4.311163 4.495042 2.809628 5.482466 2.231588 22 C 2.468664 4.580205 3.327604 3.992682 1.409890 23 O 2.651726 5.271472 4.140789 4.246852 2.233828 16 17 18 19 20 16 C 0.000000 17 C 1.405543 0.000000 18 H 1.093769 2.220196 0.000000 19 H 2.226600 1.091536 2.669166 0.000000 20 C 2.330753 1.492230 3.324584 2.254283 0.000000 21 O 3.539235 2.507301 4.505475 2.935474 1.220980 22 C 1.491075 2.328705 2.247194 3.350635 2.279275 23 O 2.506609 3.535338 2.952715 4.543584 3.403116 21 22 23 21 O 0.000000 22 C 3.407504 0.000000 23 O 4.435285 1.219502 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380219 -1.403349 0.186682 2 6 0 -2.319501 -0.804737 -0.648116 3 6 0 -2.349997 0.594724 -0.708361 4 6 0 -1.416380 1.307684 0.050353 5 6 0 -1.040123 0.787296 1.399870 6 6 0 -0.990242 -0.735122 1.469144 7 1 0 -1.101029 -2.464044 0.079654 8 1 0 -2.909292 -1.400234 -1.360178 9 1 0 -2.986974 1.102627 -1.446953 10 1 0 -1.224469 2.377489 -0.133523 11 1 0 -0.069012 1.231064 1.745915 12 1 0 -1.724611 -1.060851 2.259941 13 1 0 0.022197 -1.114505 1.739483 14 1 0 -1.829120 1.147606 2.120976 15 8 0 2.143453 0.093493 0.230497 16 6 0 0.271077 0.653489 -1.091390 17 6 0 0.343581 -0.749143 -1.037374 18 1 0 -0.082338 1.228537 -1.952056 19 1 0 -0.019416 -1.435794 -1.804313 20 6 0 1.535110 -1.094109 -0.207912 21 8 0 2.081469 -2.134647 0.123093 22 6 0 1.383553 1.179741 -0.249511 23 8 0 1.737941 2.287311 0.117753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2290170 0.8556452 0.6592532 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9166222289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.008593 -0.001882 0.008920 Ang= -1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.477603375400E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 -0.003220632 0.003956082 -0.004650158 2 6 -0.002354341 0.002182111 -0.001241261 3 6 0.001352736 0.002850148 -0.000320259 4 6 0.003803575 0.001424768 0.001721354 5 6 0.000690105 -0.002417975 0.000174210 6 6 0.001569269 -0.012892237 0.000884316 7 1 -0.001338338 -0.000740003 0.005353587 8 1 0.000069523 0.000447876 -0.000124973 9 1 0.000462630 0.000363780 -0.001256417 10 1 -0.001722866 -0.000443494 0.003365831 11 1 0.000856289 -0.000733371 -0.000942318 12 1 0.003232342 0.001524672 -0.001498809 13 1 -0.001779545 0.007632058 -0.000739623 14 1 -0.000311245 0.000263588 -0.001212402 15 8 -0.003448877 0.003402738 -0.000095037 16 6 -0.000731465 -0.001044826 -0.004126531 17 6 0.002005207 0.000180735 0.000049358 18 1 -0.001500436 -0.000104186 0.000880368 19 1 0.001172480 0.000326119 -0.000482406 20 6 0.001957446 -0.005516839 0.002823519 21 8 -0.001320538 -0.000597611 0.001013689 22 6 0.001139929 0.000068722 0.002618331 23 8 -0.000583248 -0.000132851 -0.002194368 ------------------------------------------------------------------- Cartesian Forces: Max 0.012892237 RMS 0.002699643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005557027 RMS 0.001099819 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06867 -0.00346 0.00360 0.01337 0.01847 Eigenvalues --- 0.01978 0.02172 0.02341 0.02705 0.03056 Eigenvalues --- 0.03265 0.03349 0.03686 0.03921 0.04206 Eigenvalues --- 0.04515 0.05124 0.05659 0.06289 0.06413 Eigenvalues --- 0.06928 0.07172 0.07524 0.07745 0.07860 Eigenvalues --- 0.08690 0.10257 0.10306 0.10910 0.12416 Eigenvalues --- 0.13538 0.14418 0.15686 0.15927 0.17102 Eigenvalues --- 0.18523 0.19057 0.21694 0.22950 0.25002 Eigenvalues --- 0.25661 0.26698 0.28115 0.31048 0.31293 Eigenvalues --- 0.31410 0.31442 0.31831 0.32466 0.32691 Eigenvalues --- 0.32775 0.33059 0.33288 0.34079 0.34202 Eigenvalues --- 0.35855 0.38217 0.42258 0.43286 0.49818 Eigenvalues --- 0.57800 0.96266 0.995721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D87 D7 1 0.48382 0.45728 0.22724 -0.18809 0.15619 D94 R7 R1 R20 D1 1 0.14969 -0.14882 -0.14691 -0.14173 -0.14063 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06756 -0.14691 0.00063 -0.06867 2 R2 0.00879 -0.01764 -0.00518 -0.00346 3 R3 0.00834 0.00077 -0.00301 0.00360 4 R4 -0.22261 0.48382 -0.00145 0.01337 5 R5 -0.03867 0.08715 0.00068 0.01847 6 R6 -0.00329 -0.00065 0.00039 0.01978 7 R7 0.06242 -0.14882 -0.00012 0.02172 8 R8 -0.00325 -0.00343 0.00074 0.02341 9 R9 0.02384 -0.01412 -0.00043 0.02705 10 R10 0.00822 -0.00243 -0.00055 0.03056 11 R11 -0.20556 0.45728 -0.00055 0.03265 12 R12 0.00372 0.02680 -0.00029 0.03349 13 R13 -0.00109 -0.00362 -0.00071 0.03686 14 R14 -0.00406 0.00384 0.00023 0.03921 15 R15 -0.00340 0.01307 -0.00009 0.04206 16 R16 -0.00858 -0.02301 0.00071 0.04515 17 R17 0.38729 0.22724 0.00050 0.05124 18 R18 -0.00528 0.00213 -0.00009 0.05659 19 R19 -0.00235 0.02398 -0.00176 0.06289 20 R20 0.07003 -0.14173 0.00140 0.06413 21 R21 0.01414 -0.01354 -0.00106 0.06928 22 R22 0.01340 0.02922 -0.00313 0.07172 23 R23 0.01485 -0.01035 -0.00040 0.07524 24 R24 0.01961 0.01592 -0.00004 0.07745 25 R25 0.00025 0.02762 0.00030 0.07860 26 R26 0.00070 0.00140 0.00103 0.08690 27 A1 -0.05048 0.01741 0.00204 0.10257 28 A2 -0.00431 0.00567 0.00208 0.10306 29 A3 0.07893 -0.09985 0.00067 0.10910 30 A4 0.00501 0.02214 -0.00148 0.12416 31 A5 0.06737 -0.03975 -0.00333 0.13538 32 A6 0.03687 -0.02471 0.00114 0.14418 33 A7 -0.01795 0.03856 0.00040 0.15686 34 A8 -0.00963 -0.01048 -0.00091 0.15927 35 A9 0.03399 -0.02707 0.00030 0.17102 36 A10 -0.02021 0.03093 0.00121 0.18523 37 A11 0.03184 -0.02496 0.00022 0.19057 38 A12 -0.00752 -0.00304 0.00013 0.21694 39 A13 -0.04712 0.02061 -0.00086 0.22950 40 A14 -0.01819 0.00231 -0.00037 0.25002 41 A15 0.08537 -0.07505 -0.00332 0.25661 42 A16 -0.00224 0.02494 0.00067 0.26698 43 A17 0.04892 -0.02062 0.00029 0.28115 44 A18 0.04730 -0.03277 -0.00234 0.31048 45 A19 -0.01899 0.01263 0.00047 0.31293 46 A20 -0.00792 0.00262 0.00056 0.31410 47 A21 0.01314 -0.00602 0.00042 0.31442 48 A22 0.00596 0.00542 -0.00409 0.31831 49 A23 0.00510 -0.00914 -0.00176 0.32466 50 A24 0.00492 -0.00772 -0.00019 0.32691 51 A25 -0.01201 0.02357 -0.00128 0.32775 52 A26 0.00033 -0.02651 0.00026 0.33059 53 A27 -0.00490 0.00301 0.00141 0.33288 54 A28 0.00731 -0.02235 -0.00001 0.34079 55 A29 0.01041 0.01432 -0.00059 0.34202 56 A30 -0.00126 0.00591 0.00160 0.35855 57 A31 -0.07679 0.03544 -0.00141 0.38217 58 A32 0.00377 -0.00569 0.00081 0.42258 59 A33 -0.00472 -0.01987 0.00326 0.43286 60 A34 0.09409 -0.07101 -0.00663 0.49818 61 A35 0.09652 -0.01937 -0.00453 0.57800 62 A36 -0.05716 0.03376 0.00123 0.96266 63 A37 -0.01019 0.01716 -0.00093 0.99572 64 A38 -0.03763 0.01280 0.000001000.00000 65 A39 0.00288 0.01147 0.000001000.00000 66 A40 0.09402 -0.08689 0.000001000.00000 67 A41 0.09752 -0.05554 0.000001000.00000 68 A42 -0.04896 0.02748 0.000001000.00000 69 A43 -0.01941 0.03511 0.000001000.00000 70 A44 -0.03091 0.00393 0.000001000.00000 71 A45 0.08153 -0.02311 0.000001000.00000 72 A46 -0.09545 0.00949 0.000001000.00000 73 A47 0.03343 -0.01385 0.000001000.00000 74 A48 0.01472 -0.02249 0.000001000.00000 75 A49 -0.01028 0.00039 0.000001000.00000 76 A50 -0.00459 0.02298 0.000001000.00000 77 A51 0.01098 -0.02292 0.000001000.00000 78 A52 -0.00386 0.01334 0.000001000.00000 79 A53 -0.00654 0.01100 0.000001000.00000 80 D1 0.14578 -0.14063 0.000001000.00000 81 D2 0.19196 -0.13634 0.000001000.00000 82 D3 -0.06335 0.05347 0.000001000.00000 83 D4 -0.01717 0.05777 0.000001000.00000 84 D5 0.02921 -0.03768 0.000001000.00000 85 D6 0.07539 -0.03338 0.000001000.00000 86 D7 -0.17066 0.15619 0.000001000.00000 87 D8 -0.16853 0.12481 0.000001000.00000 88 D9 -0.17232 0.11988 0.000001000.00000 89 D10 0.02865 -0.02542 0.000001000.00000 90 D11 0.03078 -0.05681 0.000001000.00000 91 D12 0.02699 -0.06173 0.000001000.00000 92 D13 -0.04900 0.01885 0.000001000.00000 93 D14 -0.04687 -0.01253 0.000001000.00000 94 D15 -0.05067 -0.01746 0.000001000.00000 95 D16 -0.01578 0.01326 0.000001000.00000 96 D17 0.00561 0.01016 0.000001000.00000 97 D18 0.00457 0.03365 0.000001000.00000 98 D19 0.00890 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0.000001000.00000 122 D43 -0.00372 -0.00290 0.000001000.00000 123 D44 0.01061 0.01433 0.000001000.00000 124 D45 -0.01201 0.01491 0.000001000.00000 125 D46 -0.01948 0.01061 0.000001000.00000 126 D47 -0.00661 0.01238 0.000001000.00000 127 D48 -0.02923 0.01296 0.000001000.00000 128 D49 -0.03669 0.00866 0.000001000.00000 129 D50 0.01096 0.02663 0.000001000.00000 130 D51 -0.01166 0.02720 0.000001000.00000 131 D52 -0.01912 0.02290 0.000001000.00000 132 D53 0.03932 -0.02848 0.000001000.00000 133 D54 0.04119 0.00531 0.000001000.00000 134 D55 0.03177 0.00407 0.000001000.00000 135 D56 0.05975 -0.04603 0.000001000.00000 136 D57 0.06162 -0.01224 0.000001000.00000 137 D58 0.05220 -0.01348 0.000001000.00000 138 D59 0.04758 -0.03443 0.000001000.00000 139 D60 0.04945 -0.00064 0.000001000.00000 140 D61 0.04003 -0.00188 0.000001000.00000 141 D62 -0.01405 0.04793 0.000001000.00000 142 D63 -0.00219 0.00635 0.000001000.00000 143 D64 -0.01689 0.02145 0.000001000.00000 144 D65 -0.02717 0.01606 0.000001000.00000 145 D66 -0.03737 0.03749 0.000001000.00000 146 D67 -0.02969 0.01400 0.000001000.00000 147 D68 0.07980 -0.02683 0.000001000.00000 148 D69 0.00691 -0.02495 0.000001000.00000 149 D70 0.00266 0.00007 0.000001000.00000 150 D71 -0.00558 0.02719 0.000001000.00000 151 D72 0.01185 0.07038 0.000001000.00000 152 D73 0.00304 -0.01919 0.000001000.00000 153 D74 0.10765 -0.11195 0.000001000.00000 154 D75 -0.10006 0.02358 0.000001000.00000 155 D76 -0.08788 0.07329 0.000001000.00000 156 D77 0.01673 -0.01947 0.000001000.00000 157 D78 -0.19098 0.11606 0.000001000.00000 158 D79 0.10653 -0.04199 0.000001000.00000 159 D80 0.21114 -0.13475 0.000001000.00000 160 D81 0.00342 0.00078 0.000001000.00000 161 D82 0.03249 -0.04105 0.000001000.00000 162 D83 0.01018 -0.09577 0.000001000.00000 163 D84 0.00119 -0.01695 0.000001000.00000 164 D85 -0.02112 -0.07167 0.000001000.00000 165 D86 0.19227 -0.13338 0.000001000.00000 166 D87 0.16996 -0.18809 0.000001000.00000 167 D88 -0.04412 0.01214 0.000001000.00000 168 D89 -0.03872 -0.01867 0.000001000.00000 169 D90 0.04665 -0.00532 0.000001000.00000 170 D91 -0.00631 0.01487 0.000001000.00000 171 D92 -0.00091 -0.01594 0.000001000.00000 172 D93 -0.15498 0.12950 0.000001000.00000 173 D94 -0.20794 0.14969 0.000001000.00000 174 D95 -0.20253 0.11888 0.000001000.00000 RFO step: Lambda0=5.848300441D-06 Lambda=-7.83737044D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.03941779 RMS(Int)= 0.00334882 Iteration 2 RMS(Cart)= 0.00429019 RMS(Int)= 0.00041494 Iteration 3 RMS(Cart)= 0.00000807 RMS(Int)= 0.00041490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63037 -0.00220 0.00000 -0.00359 -0.00331 2.62706 R2 2.83038 -0.00556 0.00000 -0.04238 -0.04292 2.78745 R3 2.08254 -0.00089 0.00000 -0.00408 -0.00408 2.07846 R4 4.18214 -0.00018 0.00000 -0.03194 -0.03152 4.15062 R5 2.64768 -0.00265 0.00000 -0.01380 -0.01344 2.63424 R6 2.07827 -0.00038 0.00000 -0.00059 -0.00059 2.07768 R7 2.64265 -0.00408 0.00000 -0.01412 -0.01407 2.62858 R8 2.07803 -0.00040 0.00000 -0.00167 -0.00167 2.07636 R9 2.82422 -0.00407 0.00000 -0.01871 -0.01891 2.80531 R10 2.08309 -0.00046 0.00000 -0.00126 -0.00126 2.08184 R11 4.04378 -0.00030 0.00000 -0.01056 -0.01097 4.03280 R12 2.88147 -0.00107 0.00000 -0.01482 -0.01487 2.86660 R13 2.12099 -0.00015 0.00000 -0.00150 -0.00150 2.11948 R14 2.13157 -0.00072 0.00000 -0.00732 -0.00732 2.12425 R15 2.13025 -0.00139 0.00000 -0.01242 -0.01242 2.11783 R16 2.10605 0.00328 0.00000 0.01114 0.01133 2.11738 R17 4.66026 -0.00078 0.00000 -0.24288 -0.24268 4.41758 R18 2.65416 0.00381 0.00000 0.01103 0.01101 2.66517 R19 2.66431 -0.00064 0.00000 0.00598 0.00603 2.67033 R20 2.65609 0.00159 0.00000 0.03193 0.03160 2.68769 R21 2.06692 0.00040 0.00000 0.00523 0.00523 2.07215 R22 2.81772 -0.00014 0.00000 0.00932 0.00937 2.82710 R23 2.06270 0.00045 0.00000 0.00634 0.00634 2.06905 R24 2.81991 -0.00237 0.00000 -0.00038 -0.00047 2.81943 R25 2.30732 -0.00132 0.00000 -0.00506 -0.00506 2.30226 R26 2.30452 0.00121 0.00000 0.00328 0.00328 2.30780 A1 2.09135 0.00001 0.00000 0.00809 0.00786 2.09920 A2 2.12543 0.00006 0.00000 -0.01301 -0.01389 2.11154 A3 1.63761 -0.00083 0.00000 -0.01046 -0.01026 1.62735 A4 2.03377 -0.00041 0.00000 -0.01242 -0.01349 2.02028 A5 1.71014 0.00094 0.00000 -0.00966 -0.01030 1.69984 A6 1.60427 0.00123 0.00000 0.08381 0.08458 1.68885 A7 2.06013 0.00045 0.00000 0.00669 0.00665 2.06678 A8 2.11453 -0.00055 0.00000 -0.00787 -0.00785 2.10668 A9 2.09593 0.00018 0.00000 0.00041 0.00042 2.09635 A10 2.06165 0.00016 0.00000 -0.00386 -0.00413 2.05751 A11 2.09767 0.00044 0.00000 0.00537 0.00549 2.10315 A12 2.11257 -0.00053 0.00000 -0.00270 -0.00259 2.10997 A13 2.07198 -0.00028 0.00000 0.00053 0.00045 2.07244 A14 2.11825 -0.00005 0.00000 -0.00763 -0.00763 2.11063 A15 1.65201 -0.00018 0.00000 -0.02106 -0.02086 1.63115 A16 2.03166 0.00006 0.00000 -0.01123 -0.01242 2.01923 A17 1.74854 0.00050 0.00000 0.01535 0.01491 1.76345 A18 1.64126 0.00043 0.00000 0.05584 0.05602 1.69728 A19 1.97895 0.00076 0.00000 0.00415 0.00422 1.98317 A20 1.93752 -0.00041 0.00000 -0.01189 -0.01222 1.92530 A21 1.86496 -0.00069 0.00000 0.00137 0.00148 1.86644 A22 1.93098 0.00016 0.00000 -0.01050 -0.01039 1.92059 A23 1.88890 -0.00013 0.00000 0.01313 0.01287 1.90178 A24 1.85648 0.00027 0.00000 0.00517 0.00524 1.86171 A25 1.98017 -0.00049 0.00000 0.00404 0.00376 1.98393 A26 1.87772 -0.00018 0.00000 0.00158 0.00192 1.87965 A27 1.86749 0.00180 0.00000 0.02576 0.02483 1.89232 A28 1.87450 0.00091 0.00000 0.03295 0.03231 1.90681 A29 1.96126 -0.00059 0.00000 -0.04875 -0.04769 1.91357 A30 1.89999 -0.00155 0.00000 -0.01522 -0.01508 1.88491 A31 1.94223 -0.00260 0.00000 0.04196 0.04135 1.98358 A32 1.88782 -0.00075 0.00000 0.00059 -0.00060 1.88722 A33 1.90208 -0.00116 0.00000 -0.01269 -0.01285 1.88923 A34 1.57511 0.00042 0.00000 -0.00089 -0.00061 1.57450 A35 1.75097 -0.00017 0.00000 -0.01066 -0.01080 1.74017 A36 2.17921 0.00045 0.00000 0.01069 0.01057 2.18978 A37 1.86713 0.00028 0.00000 -0.00193 -0.00222 1.86492 A38 2.09417 -0.00027 0.00000 0.00457 0.00466 2.09883 A39 1.85050 -0.00029 0.00000 0.00335 0.00333 1.85383 A40 1.51440 0.00069 0.00000 0.01432 0.01408 1.52848 A41 1.81953 -0.00072 0.00000 -0.02159 -0.02151 1.79802 A42 2.19396 0.00030 0.00000 0.01339 0.01331 2.20727 A43 1.86842 -0.00008 0.00000 -0.00470 -0.00523 1.86319 A44 2.10676 -0.00010 0.00000 -0.00772 -0.00715 2.09962 A45 1.59702 -0.00037 0.00000 -0.03901 -0.03880 1.55822 A46 1.52177 0.00150 0.00000 0.02958 0.02910 1.55087 A47 1.62422 -0.00144 0.00000 -0.00730 -0.00705 1.61717 A48 1.90063 0.00028 0.00000 0.00677 0.00663 1.90726 A49 2.02880 -0.00024 0.00000 -0.00323 -0.00309 2.02571 A50 2.35323 -0.00003 0.00000 -0.00319 -0.00325 2.34998 A51 1.89910 0.00028 0.00000 0.00352 0.00242 1.90152 A52 2.02703 -0.00003 0.00000 -0.00280 -0.00280 2.02423 A53 2.35660 -0.00024 0.00000 0.00070 0.00070 2.35730 D1 0.58850 -0.00015 0.00000 -0.02031 -0.02074 0.56776 D2 -2.72289 0.00040 0.00000 -0.02543 -0.02578 -2.74867 D3 -2.83425 -0.00170 0.00000 -0.09526 -0.09535 -2.92961 D4 0.13754 -0.00114 0.00000 -0.10038 -0.10039 0.03715 D5 -1.18245 -0.00076 0.00000 -0.00427 -0.00391 -1.18636 D6 1.78934 -0.00020 0.00000 -0.00938 -0.00895 1.78039 D7 -0.55437 0.00050 0.00000 0.04766 0.04776 -0.50661 D8 1.51650 0.00122 0.00000 0.09210 0.09191 1.60841 D9 -2.72742 0.00025 0.00000 0.08833 0.08810 -2.63932 D10 2.85401 0.00189 0.00000 0.11909 0.11892 2.97293 D11 -1.35830 0.00262 0.00000 0.16353 0.16308 -1.19523 D12 0.68096 0.00165 0.00000 0.15976 0.15926 0.84022 D13 1.17522 0.00010 0.00000 0.03143 0.03120 1.20642 D14 -3.03710 0.00082 0.00000 0.07587 0.07536 -2.96174 D15 -0.99783 -0.00015 0.00000 0.07210 0.07155 -0.92629 D16 1.01565 -0.00002 0.00000 -0.01843 -0.01876 0.99688 D17 -1.18864 -0.00051 0.00000 -0.03748 -0.03785 -1.22649 D18 2.98463 -0.00052 0.00000 -0.03138 -0.03217 2.95246 D19 -1.09352 -0.00001 0.00000 -0.02302 -0.02321 -1.11673 D20 2.98539 -0.00050 0.00000 -0.04207 -0.04230 2.94309 D21 0.87546 -0.00051 0.00000 -0.03596 -0.03662 0.83885 D22 -3.13773 0.00010 0.00000 -0.02399 -0.02397 3.12149 D23 0.94118 -0.00040 0.00000 -0.04304 -0.04306 0.89811 D24 -1.16875 -0.00041 0.00000 -0.03694 -0.03737 -1.20612 D25 0.02420 -0.00015 0.00000 -0.01063 -0.01050 0.01371 D26 3.00649 0.00031 0.00000 -0.01928 -0.01922 2.98726 D27 -2.94946 -0.00063 0.00000 -0.00473 -0.00465 -2.95411 D28 0.03282 -0.00017 0.00000 -0.01337 -0.01337 0.01944 D29 -0.64391 0.00097 0.00000 0.01910 0.01927 -0.62464 D30 2.87986 0.00176 0.00000 0.07631 0.07632 2.95619 D31 1.17633 0.00138 0.00000 0.02470 0.02448 1.20081 D32 2.65842 0.00041 0.00000 0.02705 0.02726 2.68568 D33 -0.10099 0.00120 0.00000 0.08426 0.08431 -0.01668 D34 -1.80453 0.00082 0.00000 0.03266 0.03247 -1.77206 D35 0.62406 -0.00067 0.00000 0.01235 0.01195 0.63601 D36 2.81045 -0.00020 0.00000 -0.00800 -0.00830 2.80214 D37 -1.45546 -0.00049 0.00000 -0.00725 -0.00758 -1.46304 D38 -2.88102 -0.00144 0.00000 -0.04145 -0.04132 -2.92234 D39 -0.69463 -0.00098 0.00000 -0.06180 -0.06158 -0.75621 D40 1.32265 -0.00126 0.00000 -0.06104 -0.06085 1.26180 D41 -1.14034 -0.00067 0.00000 0.02787 0.02755 -1.11279 D42 1.04605 -0.00021 0.00000 0.00752 0.00729 1.05334 D43 3.06332 -0.00049 0.00000 0.00827 0.00802 3.07134 D44 -1.03661 -0.00017 0.00000 -0.03157 -0.03140 -1.06801 D45 1.18511 0.00019 0.00000 -0.02369 -0.02356 1.16156 D46 -2.99347 -0.00001 0.00000 -0.02040 -0.02010 -3.01357 D47 1.06287 -0.00040 0.00000 -0.03334 -0.03347 1.02940 D48 -2.99859 -0.00004 0.00000 -0.02546 -0.02562 -3.02421 D49 -0.89399 -0.00025 0.00000 -0.02218 -0.02217 -0.91616 D50 3.11803 -0.00015 0.00000 -0.02884 -0.02843 3.08959 D51 -0.94344 0.00021 0.00000 -0.02095 -0.02058 -0.96402 D52 1.16117 0.00000 0.00000 -0.01767 -0.01713 1.14404 D53 -0.03947 0.00014 0.00000 -0.03900 -0.03893 -0.07840 D54 -2.11219 0.00004 0.00000 -0.06535 -0.06597 -2.17816 D55 2.08195 0.00171 0.00000 -0.03903 -0.03943 2.04252 D56 -2.22936 -0.00002 0.00000 -0.01794 -0.01772 -2.24707 D57 1.98111 -0.00012 0.00000 -0.04429 -0.04476 1.93635 D58 -0.10794 0.00155 0.00000 -0.01797 -0.01822 -0.12616 D59 2.02626 -0.00035 0.00000 -0.02600 -0.02569 2.00057 D60 -0.04646 -0.00045 0.00000 -0.05234 -0.05273 -0.09919 D61 -2.13551 0.00121 0.00000 -0.02603 -0.02619 -2.16170 D62 0.80312 -0.00072 0.00000 -0.05235 -0.05419 0.74893 D63 -1.38142 -0.00101 0.00000 -0.04363 -0.04473 -1.42615 D64 2.82762 -0.00076 0.00000 -0.04457 -0.04664 2.78098 D65 1.75633 0.00145 0.00000 0.05724 0.05617 1.81250 D66 -0.14347 0.00113 0.00000 0.04846 0.04834 -0.09512 D67 -2.49561 0.00110 0.00000 0.05076 0.05055 -2.44506 D68 -1.50378 -0.00144 0.00000 -0.07802 -0.07750 -1.58128 D69 0.02417 0.00002 0.00000 -0.06000 -0.06016 -0.03599 D70 3.13607 0.00037 0.00000 -0.05031 -0.05042 3.08564 D71 -0.04915 0.00002 0.00000 0.07784 0.07798 0.02883 D72 3.06492 0.00020 0.00000 0.12065 0.12061 -3.09766 D73 0.01589 -0.00035 0.00000 0.02252 0.02261 0.03850 D74 1.72130 0.00044 0.00000 0.04876 0.04886 1.77017 D75 -1.91890 0.00062 0.00000 0.04742 0.04759 -1.87131 D76 -1.80258 -0.00022 0.00000 0.02824 0.02831 -1.77427 D77 -0.09716 0.00057 0.00000 0.05448 0.05456 -0.04261 D78 2.54582 0.00076 0.00000 0.05314 0.05328 2.59910 D79 1.89470 -0.00091 0.00000 0.00401 0.00393 1.89862 D80 -2.68308 -0.00012 0.00000 0.03024 0.03018 -2.65289 D81 -0.04009 0.00006 0.00000 0.02890 0.02891 -0.01118 D82 2.04004 -0.00128 0.00000 -0.08556 -0.08583 1.95421 D83 -1.06659 -0.00152 0.00000 -0.13988 -0.14002 -1.20661 D84 0.05632 -0.00003 0.00000 -0.06658 -0.06668 -0.01036 D85 -3.05031 -0.00027 0.00000 -0.12090 -0.12086 3.11201 D86 -2.56195 -0.00095 0.00000 -0.09188 -0.09194 -2.65390 D87 0.61460 -0.00119 0.00000 -0.14620 -0.14612 0.46847 D88 -1.94472 0.00060 0.00000 0.02548 0.02543 -1.91929 D89 1.23443 0.00017 0.00000 0.01316 0.01307 1.24750 D90 1.59313 0.00004 0.00000 -0.01348 -0.01325 1.57988 D91 0.01138 -0.00006 0.00000 0.01799 0.01800 0.02938 D92 -3.09265 -0.00050 0.00000 0.00567 0.00564 -3.08701 D93 -2.01708 0.00036 0.00000 -0.00753 -0.00743 -2.02451 D94 2.68436 0.00025 0.00000 0.02394 0.02382 2.70818 D95 -0.41968 -0.00019 0.00000 0.01162 0.01146 -0.40822 Item Value Threshold Converged? Maximum Force 0.005557 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.214418 0.001800 NO RMS Displacement 0.040320 0.001200 NO Predicted change in Energy=-4.616456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648228 -4.573196 3.253772 2 6 0 -1.336015 -5.781310 3.256680 3 6 0 -2.637781 -5.804765 2.758656 4 6 0 -3.169040 -4.615622 2.270254 5 6 0 -2.807660 -3.342743 2.943264 6 6 0 -1.375014 -3.303248 3.440329 7 1 0 0.433960 -4.537313 3.446906 8 1 0 -0.816463 -6.722526 3.486887 9 1 0 -3.160742 -6.759525 2.609569 10 1 0 -4.117544 -4.607138 1.709966 11 1 0 -3.002265 -2.473253 2.262041 12 1 0 -1.370296 -3.065770 4.535575 13 1 0 -0.813883 -2.492631 2.907900 14 1 0 -3.501786 -3.227203 3.819878 15 8 0 -1.076661 -2.369945 0.208490 16 6 0 -1.860484 -4.572608 0.585001 17 6 0 -0.522169 -4.507375 1.061967 18 1 0 -2.348127 -5.466625 0.178400 19 1 0 0.187740 -5.338603 1.124247 20 6 0 -0.037401 -3.121901 0.794645 21 8 0 1.022420 -2.541105 0.948642 22 6 0 -2.193657 -3.219195 0.041501 23 8 0 -3.167210 -2.721827 -0.502775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390180 0.000000 3 C 2.391699 1.393977 0.000000 4 C 2.706215 2.385759 1.390983 0.000000 5 C 2.504711 2.865411 2.474771 1.484507 0.000000 6 C 1.475056 2.485164 2.883893 2.511957 1.516940 7 H 1.099872 2.171757 3.393481 3.791075 3.491239 8 H 2.168471 1.099462 2.165596 3.384355 3.960218 9 H 3.392308 2.169166 1.098763 2.170604 3.451147 10 H 3.797452 3.392331 2.173421 1.101660 2.198981 11 H 3.306778 3.835223 3.387985 2.148866 1.121583 12 H 2.106356 3.001817 3.502293 3.281646 2.162911 13 H 2.115613 3.348086 3.784060 3.234261 2.167738 14 H 3.205459 3.395765 2.918308 2.107074 1.124106 15 O 3.783069 4.582155 4.553947 3.697565 3.379598 16 C 2.931195 2.978909 2.616711 2.134067 2.823316 17 C 2.196413 2.664962 3.006291 2.911631 3.181055 18 H 3.625711 3.255642 2.618388 2.402906 3.516606 19 H 2.412377 2.658024 3.297297 3.619945 4.032952 20 C 2.920047 3.849737 4.221028 3.770383 3.512787 21 O 3.497725 4.624736 5.227303 4.859898 4.392112 22 C 3.813181 4.199686 3.776949 2.805124 2.968584 23 O 4.887176 5.181431 4.519041 3.357999 3.519943 6 7 8 9 10 6 C 0.000000 7 H 2.189828 0.000000 8 H 3.464911 2.517998 0.000000 9 H 3.978043 4.308275 2.503337 0.000000 10 H 3.495104 4.872168 4.304585 2.521413 0.000000 11 H 2.173753 4.179939 4.932981 4.303256 2.470243 12 H 1.120706 2.570209 3.844262 4.534206 4.231696 13 H 1.120469 2.455272 4.269338 4.878845 4.101264 14 H 2.161712 4.164804 4.420309 3.749460 2.595208 15 O 3.377108 4.179330 5.455324 5.420054 4.062811 16 C 3.162254 3.668272 3.759397 3.251484 2.522114 17 C 2.798905 2.569633 3.297536 3.798594 3.654665 18 H 4.033277 4.391669 3.856081 2.870977 2.493040 19 H 3.456748 2.469298 2.916459 3.929062 4.406084 20 C 2.970142 3.043035 4.562851 5.126550 4.437490 21 O 3.540771 3.251530 5.225749 6.168677 5.591720 22 C 3.497038 4.498731 5.103006 4.479303 2.900260 23 O 4.370136 5.644856 6.119560 5.098012 3.058392 11 12 13 14 15 11 H 0.000000 12 H 2.860656 0.000000 13 H 2.281781 1.813121 0.000000 14 H 1.801338 2.254226 2.931915 0.000000 15 O 2.817037 4.392500 2.714944 4.433763 0.000000 16 C 2.919489 4.256510 3.289002 3.868904 2.368093 17 C 3.424720 3.855320 2.748046 4.257115 2.367381 18 H 3.705366 5.070033 4.318416 4.427901 3.347680 19 H 4.436320 4.385248 3.504885 5.033591 3.354140 20 C 3.371115 3.971690 2.337681 4.600554 1.410347 21 O 4.234113 4.343552 2.685712 5.402145 2.232322 22 C 2.478119 4.571451 3.263114 3.998425 1.413078 23 O 2.780864 5.360240 4.150107 4.364938 2.236094 16 17 18 19 20 16 C 0.000000 17 C 1.422265 0.000000 18 H 1.096534 2.243874 0.000000 19 H 2.252279 1.094893 2.709545 0.000000 20 C 2.339260 1.491978 3.349171 2.252353 0.000000 21 O 3.545472 2.502961 4.529075 2.924640 1.218301 22 C 1.496035 2.344062 2.256888 3.366791 2.286073 23 O 2.513201 3.554271 2.944286 4.555262 3.411608 21 22 23 21 O 0.000000 22 C 3.409671 0.000000 23 O 4.437598 1.221237 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420520 -1.367388 0.130644 2 6 0 -2.331002 -0.688571 -0.671124 3 6 0 -2.308806 0.705222 -0.666515 4 6 0 -1.361327 1.338180 0.131283 5 6 0 -1.006101 0.728787 1.437504 6 6 0 -0.983814 -0.787820 1.414847 7 1 0 -1.262627 -2.449873 0.016567 8 1 0 -2.937311 -1.228129 -1.412800 9 1 0 -2.908907 1.274938 -1.389413 10 1 0 -1.180953 2.421528 0.044820 11 1 0 -0.018600 1.122416 1.795060 12 1 0 -1.664601 -1.179374 2.214345 13 1 0 0.052800 -1.152528 1.633636 14 1 0 -1.777695 1.071744 2.179553 15 8 0 2.092652 0.027352 0.285375 16 6 0 0.275324 0.695403 -1.078037 17 6 0 0.303732 -0.726553 -1.069573 18 1 0 -0.084861 1.319646 -1.904459 19 1 0 -0.060080 -1.389444 -1.861411 20 6 0 1.467662 -1.128431 -0.227100 21 8 0 1.978127 -2.192208 0.076320 22 6 0 1.415053 1.157036 -0.225959 23 8 0 1.871925 2.244092 0.091839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2282402 0.8674845 0.6652191 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9231047166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 -0.016504 -0.002464 0.016884 Ang= -2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490062459566E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 0.006438378 -0.005841782 -0.005183801 2 6 0.001847972 -0.005333337 0.001118432 3 6 0.000560366 -0.006681203 0.000873441 4 6 -0.003743189 0.002285062 -0.004479621 5 6 -0.002700280 0.004338120 0.000834689 6 6 -0.001825036 0.006294999 -0.000612857 7 1 0.001832732 -0.001157494 0.001196819 8 1 0.000160418 -0.000272641 0.000789489 9 1 -0.000129791 -0.000736526 -0.000287093 10 1 -0.001025320 -0.000650669 -0.000192111 11 1 -0.000159090 0.001302741 -0.001123318 12 1 0.000402492 0.002366293 0.002792775 13 1 0.000626852 0.005647954 0.002259161 14 1 -0.001490831 0.000985903 0.001188313 15 8 -0.002732251 -0.003599282 0.000019664 16 6 0.008374540 0.003856812 0.001282262 17 6 -0.009912231 0.001037430 -0.003455313 18 1 0.001397970 0.002247233 0.000294568 19 1 -0.001923277 0.001603901 -0.001396859 20 6 -0.006544577 -0.006655526 -0.000722292 21 8 0.003765349 0.002430334 0.001390114 22 6 0.004615438 -0.001761431 0.001105060 23 8 0.002163363 -0.001706891 0.002308478 ------------------------------------------------------------------- Cartesian Forces: Max 0.009912231 RMS 0.003275164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012709710 RMS 0.001996627 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06903 0.00219 0.00717 0.01368 0.01854 Eigenvalues --- 0.01973 0.02178 0.02320 0.02698 0.03061 Eigenvalues --- 0.03246 0.03369 0.03654 0.03901 0.04244 Eigenvalues --- 0.04486 0.05130 0.05677 0.06335 0.06589 Eigenvalues --- 0.06943 0.07221 0.07455 0.07690 0.07842 Eigenvalues --- 0.08727 0.10223 0.10406 0.10995 0.12430 Eigenvalues --- 0.13542 0.14470 0.15658 0.15921 0.17092 Eigenvalues --- 0.18520 0.19088 0.21656 0.22934 0.25018 Eigenvalues --- 0.25686 0.26860 0.28165 0.31016 0.31290 Eigenvalues --- 0.31407 0.31430 0.32072 0.32529 0.32701 Eigenvalues --- 0.32801 0.33059 0.33448 0.34079 0.34217 Eigenvalues --- 0.35834 0.38244 0.42393 0.43319 0.50198 Eigenvalues --- 0.57958 0.96297 0.996101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D87 D7 1 0.48437 0.45691 0.23952 -0.18139 0.15560 R7 D94 R1 R20 D1 1 -0.14811 0.14791 -0.14693 -0.14210 -0.14177 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06379 -0.14693 -0.00122 -0.06903 2 R2 0.01274 -0.01748 0.00001 0.00219 3 R3 0.00820 0.00077 -0.00079 0.00717 4 R4 -0.17789 0.48437 -0.00010 0.01368 5 R5 -0.03559 0.08801 0.00019 0.01854 6 R6 -0.00291 -0.00062 -0.00011 0.01973 7 R7 0.06035 -0.14811 -0.00018 0.02178 8 R8 -0.00272 -0.00335 0.00011 0.02320 9 R9 0.02404 -0.01360 -0.00008 0.02698 10 R10 0.00770 -0.00242 -0.00026 0.03061 11 R11 -0.16576 0.45691 -0.00007 0.03246 12 R12 0.00483 0.02711 -0.00013 0.03369 13 R13 -0.00081 -0.00367 -0.00003 0.03654 14 R14 -0.00261 0.00400 -0.00029 0.03901 15 R15 -0.00124 0.01326 -0.00016 0.04244 16 R16 -0.01235 -0.02309 0.00009 0.04486 17 R17 0.45077 0.23952 0.00070 0.05130 18 R18 -0.00629 0.00199 -0.00048 0.05677 19 R19 -0.00240 0.02412 -0.00032 0.06335 20 R20 0.06026 -0.14210 0.00127 0.06589 21 R21 0.01222 -0.01348 -0.00008 0.06943 22 R22 0.01106 0.02965 0.00113 0.07221 23 R23 0.01264 -0.01035 -0.00040 0.07455 24 R24 0.02027 0.01553 0.00081 0.07690 25 R25 0.00108 0.02756 0.00168 0.07842 26 R26 0.00028 0.00142 0.00059 0.08727 27 A1 -0.04923 0.01670 0.00008 0.10223 28 A2 -0.00719 0.01375 0.00133 0.10406 29 A3 0.07815 -0.09970 0.00107 0.10995 30 A4 0.00146 0.02769 0.00024 0.12430 31 A5 0.06665 -0.03826 -0.00094 0.13542 32 A6 0.01405 -0.02992 0.00230 0.14470 33 A7 -0.01665 0.03632 -0.00041 0.15658 34 A8 -0.00869 -0.00921 0.00030 0.15921 35 A9 0.03119 -0.02580 0.00067 0.17092 36 A10 -0.01755 0.03022 0.00202 0.18520 37 A11 0.02846 -0.02445 0.00036 0.19088 38 A12 -0.00733 -0.00247 0.00083 0.21656 39 A13 -0.04588 0.02101 -0.00090 0.22934 40 A14 -0.01999 0.00623 0.00067 0.25018 41 A15 0.08739 -0.07412 0.00187 0.25686 42 A16 -0.00452 0.02853 0.00919 0.26860 43 A17 0.04520 -0.02105 0.00584 0.28165 44 A18 0.03187 -0.03590 0.00268 0.31016 45 A19 -0.01883 0.01156 -0.00018 0.31290 46 A20 -0.00497 0.00327 -0.00031 0.31407 47 A21 0.01180 -0.00563 0.00020 0.31430 48 A22 0.00675 0.00691 0.00700 0.32072 49 A23 0.00323 -0.01002 -0.00665 0.32529 50 A24 0.00362 -0.00799 -0.00231 0.32701 51 A25 -0.00885 0.02187 0.00359 0.32801 52 A26 -0.00278 -0.02711 0.00002 0.33059 53 A27 -0.00974 0.00556 -0.00900 0.33448 54 A28 0.00207 -0.02434 -0.00028 0.34079 55 A29 0.01640 0.01690 0.00291 0.34217 56 A30 0.00304 0.00606 0.00228 0.35834 57 A31 -0.07882 0.03373 0.00441 0.38244 58 A32 0.00337 -0.00606 -0.00940 0.42393 59 A33 -0.00368 -0.01976 -0.00143 0.43319 60 A34 0.08696 -0.07056 0.01136 0.50198 61 A35 0.09666 -0.01885 0.00767 0.57958 62 A36 -0.05364 0.03223 -0.00385 0.96297 63 A37 -0.00813 0.01683 0.00439 0.99610 64 A38 -0.03510 0.01143 0.000001000.00000 65 A39 0.00002 0.01120 0.000001000.00000 66 A40 0.08389 -0.08671 0.000001000.00000 67 A41 0.10232 -0.05484 0.000001000.00000 68 A42 -0.04803 0.02673 0.000001000.00000 69 A43 -0.01819 0.03522 0.000001000.00000 70 A44 -0.02748 0.00397 0.000001000.00000 71 A45 0.09098 -0.02067 0.000001000.00000 72 A46 -0.10286 0.00739 0.000001000.00000 73 A47 0.03584 -0.01436 0.000001000.00000 74 A48 0.01344 -0.02310 0.000001000.00000 75 A49 -0.00994 0.00062 0.000001000.00000 76 A50 -0.00366 0.02307 0.000001000.00000 77 A51 0.01013 -0.02373 0.000001000.00000 78 A52 -0.00403 0.01252 0.000001000.00000 79 A53 -0.00629 0.01046 0.000001000.00000 80 D1 0.14308 -0.14177 0.000001000.00000 81 D2 0.18403 -0.13582 0.000001000.00000 82 D3 -0.03772 0.05521 0.000001000.00000 83 D4 0.00324 0.06116 0.000001000.00000 84 D5 0.02605 -0.03954 0.000001000.00000 85 D6 0.06701 -0.03359 0.000001000.00000 86 D7 -0.17364 0.15560 0.000001000.00000 87 D8 -0.17864 0.11964 0.000001000.00000 88 D9 -0.18164 0.11525 0.000001000.00000 89 D10 -0.00089 -0.02891 0.000001000.00000 90 D11 -0.00588 -0.06486 0.000001000.00000 91 D12 -0.00888 -0.06925 0.000001000.00000 92 D13 -0.05164 0.01850 0.000001000.00000 93 D14 -0.05663 -0.01746 0.000001000.00000 94 D15 -0.05963 -0.02185 0.000001000.00000 95 D16 -0.01375 0.01481 0.000001000.00000 96 D17 0.00893 0.01365 0.000001000.00000 97 D18 0.00787 0.03547 0.000001000.00000 98 D19 0.01227 0.02184 0.000001000.00000 99 D20 0.03494 0.02068 0.000001000.00000 100 D21 0.03388 0.04250 0.000001000.00000 101 D22 -0.00546 0.00721 0.000001000.00000 102 D23 0.01721 0.00605 0.000001000.00000 103 D24 0.01615 0.02788 0.000001000.00000 104 D25 0.02466 -0.00008 0.000001000.00000 105 D26 0.04765 0.02176 0.000001000.00000 106 D27 -0.01196 -0.00766 0.000001000.00000 107 D28 0.01103 0.01419 0.000001000.00000 108 D29 -0.15322 0.12063 0.000001000.00000 109 D30 0.02900 -0.02987 0.000001000.00000 110 D31 -0.05935 0.05738 0.000001000.00000 111 D32 -0.17990 0.10090 0.000001000.00000 112 D33 0.00231 -0.04960 0.000001000.00000 113 D34 -0.08604 0.03765 0.000001000.00000 114 D35 0.10990 -0.10631 0.000001000.00000 115 D36 0.10095 -0.08605 0.000001000.00000 116 D37 0.10924 -0.09696 0.000001000.00000 117 D38 -0.06612 0.03107 0.000001000.00000 118 D39 -0.07508 0.05133 0.000001000.00000 119 D40 -0.06679 0.04041 0.000001000.00000 120 D41 -0.00624 -0.01273 0.000001000.00000 121 D42 -0.01520 0.00753 0.000001000.00000 122 D43 -0.00690 -0.00338 0.000001000.00000 123 D44 0.01435 0.01583 0.000001000.00000 124 D45 -0.00827 0.01603 0.000001000.00000 125 D46 -0.01631 0.01148 0.000001000.00000 126 D47 -0.00207 0.01440 0.000001000.00000 127 D48 -0.02469 0.01460 0.000001000.00000 128 D49 -0.03273 0.01005 0.000001000.00000 129 D50 0.01360 0.02873 0.000001000.00000 130 D51 -0.00902 0.02893 0.000001000.00000 131 D52 -0.01706 0.02438 0.000001000.00000 132 D53 0.04675 -0.02866 0.000001000.00000 133 D54 0.05467 0.00882 0.000001000.00000 134 D55 0.04012 0.00595 0.000001000.00000 135 D56 0.06198 -0.04689 0.000001000.00000 136 D57 0.06989 -0.00941 0.000001000.00000 137 D58 0.05535 -0.01228 0.000001000.00000 138 D59 0.05191 -0.03535 0.000001000.00000 139 D60 0.05982 0.00213 0.000001000.00000 140 D61 0.04528 -0.00074 0.000001000.00000 141 D62 0.00738 0.05000 0.000001000.00000 142 D63 0.01419 0.00806 0.000001000.00000 143 D64 0.00059 0.02421 0.000001000.00000 144 D65 -0.03846 0.01178 0.000001000.00000 145 D66 -0.05167 0.03452 0.000001000.00000 146 D67 -0.04396 0.01134 0.000001000.00000 147 D68 0.09411 -0.02321 0.000001000.00000 148 D69 0.01668 -0.02212 0.000001000.00000 149 D70 0.00980 0.00289 0.000001000.00000 150 D71 -0.01831 0.02163 0.000001000.00000 151 D72 -0.00736 0.06330 0.000001000.00000 152 D73 0.00088 -0.02162 0.000001000.00000 153 D74 0.09095 -0.11528 0.000001000.00000 154 D75 -0.10655 0.02067 0.000001000.00000 155 D76 -0.08426 0.07184 0.000001000.00000 156 D77 0.00580 -0.02182 0.000001000.00000 157 D78 -0.19170 0.11413 0.000001000.00000 158 D79 0.10520 -0.04383 0.000001000.00000 159 D80 0.19526 -0.13748 0.000001000.00000 160 D81 -0.00224 -0.00153 0.000001000.00000 161 D82 0.04490 -0.03621 0.000001000.00000 162 D83 0.03105 -0.08933 0.000001000.00000 163 D84 0.01287 -0.01238 0.000001000.00000 164 D85 -0.00099 -0.06550 0.000001000.00000 165 D86 0.19783 -0.12827 0.000001000.00000 166 D87 0.18397 -0.18139 0.000001000.00000 167 D88 -0.04473 0.01243 0.000001000.00000 168 D89 -0.03601 -0.01857 0.000001000.00000 169 D90 0.05115 -0.00368 0.000001000.00000 170 D91 -0.00888 0.01501 0.000001000.00000 171 D92 -0.00015 -0.01599 0.000001000.00000 172 D93 -0.13897 0.12922 0.000001000.00000 173 D94 -0.19900 0.14791 0.000001000.00000 174 D95 -0.19028 0.11691 0.000001000.00000 RFO step: Lambda0=2.148464953D-05 Lambda=-2.03525046D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01156937 RMS(Int)= 0.00006485 Iteration 2 RMS(Cart)= 0.00006826 RMS(Int)= 0.00002624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62706 0.00449 0.00000 0.00332 0.00331 2.63037 R2 2.78745 0.01271 0.00000 0.03828 0.03826 2.82571 R3 2.07846 0.00198 0.00000 0.00507 0.00507 2.08353 R4 4.15062 -0.00023 0.00000 0.00453 0.00448 4.15510 R5 2.63424 0.00220 0.00000 0.00224 0.00226 2.63649 R6 2.07768 0.00047 0.00000 0.00019 0.00019 2.07787 R7 2.62858 0.00817 0.00000 0.01096 0.01098 2.63956 R8 2.07636 0.00074 0.00000 0.00069 0.00069 2.07706 R9 2.80531 0.00662 0.00000 0.01638 0.01637 2.82168 R10 2.08184 0.00098 0.00000 0.00207 0.00207 2.08390 R11 4.03280 0.00059 0.00000 0.01161 0.01160 4.04440 R12 2.86660 0.00408 0.00000 0.01205 0.01207 2.87867 R13 2.11948 0.00172 0.00000 0.00463 0.00463 2.12412 R14 2.12425 0.00195 0.00000 0.00481 0.00481 2.12907 R15 2.11783 0.00323 0.00000 0.00900 0.00900 2.12682 R16 2.11738 0.00137 0.00000 0.00463 0.00462 2.12200 R17 4.41758 0.00112 0.00000 -0.00946 -0.00940 4.40818 R18 2.66517 -0.00273 0.00000 -0.00562 -0.00562 2.65955 R19 2.67033 -0.00541 0.00000 -0.01082 -0.01080 2.65953 R20 2.68769 -0.00935 0.00000 -0.03594 -0.03598 2.65171 R21 2.07215 -0.00256 0.00000 -0.00780 -0.00780 2.06435 R22 2.82710 -0.00652 0.00000 -0.01828 -0.01827 2.80883 R23 2.06905 -0.00254 0.00000 -0.00737 -0.00737 2.06168 R24 2.81943 -0.00299 0.00000 -0.00934 -0.00933 2.81010 R25 2.30226 0.00461 0.00000 0.00537 0.00537 2.30762 R26 2.30780 -0.00345 0.00000 -0.00333 -0.00333 2.30448 A1 2.09920 0.00158 0.00000 0.00652 0.00649 2.10569 A2 2.11154 -0.00154 0.00000 -0.01252 -0.01252 2.09903 A3 1.62735 -0.00013 0.00000 -0.00296 -0.00292 1.62443 A4 2.02028 -0.00004 0.00000 0.00298 0.00297 2.02325 A5 1.69984 -0.00135 0.00000 -0.00568 -0.00569 1.69415 A6 1.68885 0.00147 0.00000 0.01746 0.01747 1.70632 A7 2.06678 -0.00093 0.00000 -0.00185 -0.00188 2.06490 A8 2.10668 0.00028 0.00000 0.00059 0.00061 2.10728 A9 2.09635 0.00056 0.00000 0.00093 0.00095 2.09730 A10 2.05751 -0.00024 0.00000 0.00118 0.00117 2.05869 A11 2.10315 -0.00019 0.00000 -0.00296 -0.00297 2.10018 A12 2.10997 0.00034 0.00000 0.00031 0.00029 2.11026 A13 2.07244 0.00209 0.00000 0.00925 0.00925 2.08168 A14 2.11063 -0.00090 0.00000 -0.00710 -0.00709 2.10354 A15 1.63115 -0.00129 0.00000 -0.00844 -0.00838 1.62277 A16 2.01923 -0.00098 0.00000 -0.00228 -0.00228 2.01696 A17 1.76345 -0.00053 0.00000 0.00071 0.00067 1.76412 A18 1.69728 0.00134 0.00000 0.00803 0.00802 1.70530 A19 1.98317 -0.00117 0.00000 -0.00459 -0.00458 1.97859 A20 1.92530 0.00032 0.00000 -0.00094 -0.00097 1.92433 A21 1.86644 0.00056 0.00000 0.00465 0.00466 1.87110 A22 1.92059 -0.00001 0.00000 -0.00136 -0.00139 1.91921 A23 1.90178 0.00075 0.00000 0.00394 0.00395 1.90573 A24 1.86171 -0.00039 0.00000 -0.00125 -0.00124 1.86047 A25 1.98393 -0.00132 0.00000 -0.00583 -0.00578 1.97815 A26 1.87965 0.00106 0.00000 0.00825 0.00826 1.88791 A27 1.89232 0.00059 0.00000 0.00885 0.00882 1.90114 A28 1.90681 0.00059 0.00000 0.00224 0.00221 1.90902 A29 1.91357 0.00022 0.00000 0.00116 0.00115 1.91472 A30 1.88491 -0.00115 0.00000 -0.01528 -0.01527 1.86965 A31 1.98358 -0.00305 0.00000 -0.01629 -0.01629 1.96729 A32 1.88722 -0.00180 0.00000 -0.00696 -0.00703 1.88018 A33 1.88923 0.00193 0.00000 0.00262 0.00258 1.89181 A34 1.57450 -0.00030 0.00000 -0.00200 -0.00198 1.57251 A35 1.74017 -0.00148 0.00000 -0.00629 -0.00626 1.73391 A36 2.18978 -0.00066 0.00000 0.00016 0.00016 2.18994 A37 1.86492 0.00065 0.00000 0.00295 0.00294 1.86786 A38 2.09883 -0.00013 0.00000 -0.00035 -0.00036 2.09847 A39 1.85383 0.00181 0.00000 0.00700 0.00700 1.86083 A40 1.52848 -0.00069 0.00000 0.00010 0.00011 1.52859 A41 1.79802 -0.00068 0.00000 -0.00944 -0.00942 1.78860 A42 2.20727 -0.00056 0.00000 -0.00319 -0.00319 2.20408 A43 1.86319 0.00035 0.00000 0.00441 0.00441 1.86760 A44 2.09962 -0.00003 0.00000 -0.00063 -0.00063 2.09898 A45 1.55822 -0.00130 0.00000 -0.00681 -0.00682 1.55141 A46 1.55087 0.00365 0.00000 0.02110 0.02116 1.57203 A47 1.61717 -0.00199 0.00000 -0.01215 -0.01220 1.60497 A48 1.90726 -0.00064 0.00000 -0.00349 -0.00352 1.90374 A49 2.02571 0.00028 0.00000 0.00041 0.00041 2.02612 A50 2.34998 0.00035 0.00000 0.00300 0.00303 2.35300 A51 1.90152 0.00145 0.00000 0.00272 0.00268 1.90420 A52 2.02423 -0.00004 0.00000 0.00134 0.00136 2.02559 A53 2.35730 -0.00142 0.00000 -0.00405 -0.00403 2.35327 D1 0.56776 0.00033 0.00000 -0.00322 -0.00325 0.56451 D2 -2.74867 -0.00019 0.00000 -0.00522 -0.00525 -2.75392 D3 -2.92961 0.00033 0.00000 -0.01256 -0.01252 -2.94213 D4 0.03715 -0.00019 0.00000 -0.01456 -0.01452 0.02262 D5 -1.18636 0.00173 0.00000 0.00413 0.00414 -1.18222 D6 1.78039 0.00121 0.00000 0.00213 0.00214 1.78253 D7 -0.50661 -0.00048 0.00000 0.00430 0.00431 -0.50230 D8 1.60841 0.00017 0.00000 0.00923 0.00923 1.61765 D9 -2.63932 -0.00031 0.00000 0.00028 0.00031 -2.63901 D10 2.97293 -0.00017 0.00000 0.01628 0.01629 2.98922 D11 -1.19523 0.00048 0.00000 0.02121 0.02121 -1.17401 D12 0.84022 0.00000 0.00000 0.01226 0.01230 0.85252 D13 1.20642 -0.00112 0.00000 -0.00124 -0.00125 1.20517 D14 -2.96174 -0.00047 0.00000 0.00368 0.00367 -2.95807 D15 -0.92629 -0.00095 0.00000 -0.00527 -0.00525 -0.93154 D16 0.99688 0.00065 0.00000 -0.00353 -0.00353 0.99336 D17 -1.22649 0.00117 0.00000 -0.00138 -0.00139 -1.22788 D18 2.95246 0.00142 0.00000 0.00006 0.00003 2.95249 D19 -1.11673 -0.00074 0.00000 -0.00880 -0.00880 -1.12552 D20 2.94309 -0.00022 0.00000 -0.00665 -0.00666 2.93643 D21 0.83885 0.00004 0.00000 -0.00520 -0.00524 0.83361 D22 3.12149 -0.00073 0.00000 -0.01433 -0.01432 3.10717 D23 0.89811 -0.00021 0.00000 -0.01219 -0.01218 0.88594 D24 -1.20612 0.00005 0.00000 -0.01074 -0.01075 -1.21688 D25 0.01371 -0.00042 0.00000 -0.00177 -0.00177 0.01194 D26 2.98726 -0.00101 0.00000 -0.01149 -0.01147 2.97579 D27 -2.95411 0.00012 0.00000 0.00025 0.00025 -2.95386 D28 0.01944 -0.00047 0.00000 -0.00947 -0.00945 0.01000 D29 -0.62464 -0.00055 0.00000 0.00171 0.00175 -0.62288 D30 2.95619 -0.00087 0.00000 0.00251 0.00255 2.95873 D31 1.20081 -0.00149 0.00000 -0.00048 -0.00052 1.20029 D32 2.68568 0.00009 0.00000 0.01180 0.01184 2.69752 D33 -0.01668 -0.00023 0.00000 0.01260 0.01263 -0.00405 D34 -1.77206 -0.00084 0.00000 0.00961 0.00957 -1.76250 D35 0.63601 0.00005 0.00000 -0.00302 -0.00300 0.63301 D36 2.80214 -0.00058 0.00000 -0.00896 -0.00895 2.79319 D37 -1.46304 -0.00056 0.00000 -0.00833 -0.00833 -1.47137 D38 -2.92234 0.00032 0.00000 -0.00517 -0.00514 -2.92747 D39 -0.75621 -0.00031 0.00000 -0.01111 -0.01109 -0.76729 D40 1.26180 -0.00029 0.00000 -0.01048 -0.01047 1.25133 D41 -1.11279 0.00127 0.00000 0.00376 0.00376 -1.10904 D42 1.05334 0.00064 0.00000 -0.00218 -0.00219 1.05114 D43 3.07134 0.00065 0.00000 -0.00156 -0.00157 3.06977 D44 -1.06801 -0.00023 0.00000 -0.00630 -0.00632 -1.07433 D45 1.16156 -0.00057 0.00000 -0.00629 -0.00631 1.15525 D46 -3.01357 -0.00093 0.00000 -0.00772 -0.00771 -3.02127 D47 1.02940 0.00150 0.00000 0.00121 0.00120 1.03060 D48 -3.02421 0.00116 0.00000 0.00122 0.00121 -3.02301 D49 -0.91616 0.00080 0.00000 -0.00021 -0.00019 -0.91635 D50 3.08959 0.00072 0.00000 0.00131 0.00131 3.09091 D51 -0.96402 0.00038 0.00000 0.00132 0.00132 -0.96270 D52 1.14404 0.00003 0.00000 -0.00011 -0.00008 1.14396 D53 -0.07840 0.00007 0.00000 -0.00097 -0.00096 -0.07935 D54 -2.17816 -0.00083 0.00000 -0.00924 -0.00925 -2.18741 D55 2.04252 0.00008 0.00000 0.00729 0.00728 2.04979 D56 -2.24707 0.00051 0.00000 0.00473 0.00474 -2.24233 D57 1.93635 -0.00038 0.00000 -0.00354 -0.00355 1.93279 D58 -0.12616 0.00053 0.00000 0.01299 0.01297 -0.11318 D59 2.00057 0.00055 0.00000 0.00472 0.00474 2.00531 D60 -0.09919 -0.00035 0.00000 -0.00355 -0.00356 -0.10275 D61 -2.16170 0.00056 0.00000 0.01298 0.01297 -2.14873 D62 0.74893 -0.00087 0.00000 -0.00184 -0.00180 0.74713 D63 -1.42615 0.00024 0.00000 -0.00121 -0.00122 -1.42737 D64 2.78098 0.00007 0.00000 0.00441 0.00436 2.78534 D65 1.81250 -0.00008 0.00000 -0.00106 -0.00115 1.81134 D66 -0.09512 0.00060 0.00000 0.00269 0.00269 -0.09244 D67 -2.44506 0.00012 0.00000 -0.00106 -0.00102 -2.44608 D68 -1.58128 -0.00323 0.00000 -0.03014 -0.03015 -1.61143 D69 -0.03599 0.00019 0.00000 -0.01009 -0.01005 -0.04604 D70 3.08564 -0.00039 0.00000 -0.01329 -0.01324 3.07240 D71 0.02883 -0.00021 0.00000 0.01575 0.01570 0.04453 D72 -3.09766 0.00013 0.00000 0.01529 0.01522 -3.08244 D73 0.03850 0.00064 0.00000 0.00769 0.00770 0.04620 D74 1.77017 0.00094 0.00000 0.01207 0.01206 1.78223 D75 -1.87131 0.00049 0.00000 0.01351 0.01349 -1.85782 D76 -1.77427 -0.00020 0.00000 0.00814 0.00816 -1.76612 D77 -0.04261 0.00010 0.00000 0.01253 0.01252 -0.03009 D78 2.59910 -0.00035 0.00000 0.01396 0.01394 2.61305 D79 1.89862 0.00004 0.00000 0.00294 0.00297 1.90159 D80 -2.65289 0.00035 0.00000 0.00733 0.00733 -2.64557 D81 -0.01118 -0.00011 0.00000 0.00876 0.00875 -0.00243 D82 1.95421 0.00189 0.00000 -0.01421 -0.01428 1.93992 D83 -1.20661 0.00148 0.00000 -0.01353 -0.01358 -1.22019 D84 -0.01036 0.00018 0.00000 -0.01547 -0.01550 -0.02587 D85 3.11201 -0.00024 0.00000 -0.01480 -0.01480 3.09720 D86 -2.65390 0.00061 0.00000 -0.02046 -0.02048 -2.67438 D87 0.46847 0.00020 0.00000 -0.01978 -0.01978 0.44869 D88 -1.91929 -0.00188 0.00000 -0.00487 -0.00483 -1.92412 D89 1.24750 -0.00114 0.00000 -0.00077 -0.00072 1.24678 D90 1.57988 -0.00011 0.00000 0.00085 0.00080 1.58068 D91 0.02938 -0.00002 0.00000 0.00058 0.00060 0.02998 D92 -3.08701 0.00072 0.00000 0.00469 0.00471 -3.08230 D93 -2.02451 -0.00072 0.00000 0.00116 0.00112 -2.02339 D94 2.70818 -0.00063 0.00000 0.00090 0.00091 2.70909 D95 -0.40822 0.00010 0.00000 0.00501 0.00502 -0.40319 Item Value Threshold Converged? Maximum Force 0.012710 0.000450 NO RMS Force 0.001997 0.000300 NO Maximum Displacement 0.047854 0.001800 NO RMS Displacement 0.011568 0.001200 NO Predicted change in Energy=-1.021798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643080 -4.582065 3.250829 2 6 0 -1.332348 -5.791355 3.250178 3 6 0 -2.636022 -5.809602 2.753586 4 6 0 -3.169737 -4.612333 2.271170 5 6 0 -2.810461 -3.329037 2.944689 6 6 0 -1.370998 -3.289913 3.441627 7 1 0 0.440064 -4.559920 3.455618 8 1 0 -0.812980 -6.734392 3.473726 9 1 0 -3.155008 -6.764868 2.591698 10 1 0 -4.121917 -4.607493 1.714937 11 1 0 -3.002591 -2.461281 2.256545 12 1 0 -1.361434 -3.040446 4.539056 13 1 0 -0.809718 -2.474053 2.912214 14 1 0 -3.508141 -3.205690 3.820688 15 8 0 -1.089654 -2.372404 0.227777 16 6 0 -1.852171 -4.574687 0.585028 17 6 0 -0.532033 -4.508507 1.056083 18 1 0 -2.337920 -5.466818 0.183159 19 1 0 0.176404 -5.336423 1.110300 20 6 0 -0.049525 -3.124523 0.804962 21 8 0 1.011845 -2.541317 0.961645 22 6 0 -2.189332 -3.231492 0.045179 23 8 0 -3.161547 -2.746807 -0.508897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391932 0.000000 3 C 2.392889 1.395171 0.000000 4 C 2.710101 2.392603 1.396793 0.000000 5 C 2.522170 2.888105 2.494024 1.493170 0.000000 6 C 1.495301 2.509055 2.902158 2.520760 1.523329 7 H 1.102556 2.167968 3.393651 3.799518 3.513123 8 H 2.170497 1.099561 2.167330 3.391693 3.983246 9 H 3.392472 2.168735 1.099130 2.176319 3.471060 10 H 3.802883 3.397085 2.175256 1.102753 2.206051 11 H 3.324698 3.855698 3.404802 2.157586 1.124035 12 H 2.133577 3.038018 3.532804 3.299106 2.173700 13 H 2.141528 3.375182 3.806105 3.248518 2.176011 14 H 3.229199 3.427130 2.946126 2.119946 1.126653 15 O 3.771057 4.569796 4.537102 3.676885 3.355284 16 C 2.927191 2.975486 2.615737 2.140203 2.835129 17 C 2.198784 2.664631 3.000189 2.905977 3.185783 18 H 3.614674 3.243932 2.610260 2.404548 3.524124 19 H 2.412980 2.657512 3.291508 3.615050 4.039299 20 C 2.908436 3.838842 4.206751 3.754873 3.499003 21 O 3.484795 4.614691 5.215331 4.846607 4.377555 22 C 3.806723 4.190387 3.765854 2.796955 2.966896 23 O 4.883276 5.171642 4.505628 3.347988 3.519873 6 7 8 9 10 6 C 0.000000 7 H 2.212026 0.000000 8 H 3.489534 2.509737 0.000000 9 H 3.997547 4.304963 2.502798 0.000000 10 H 3.505001 4.883023 4.308840 2.521486 0.000000 11 H 2.180171 4.206416 4.953322 4.319308 2.480415 12 H 1.125467 2.593845 3.883422 4.569511 4.248712 13 H 1.122916 2.491602 4.297184 4.900430 4.117731 14 H 2.172133 4.189933 4.453764 3.781914 2.603068 15 O 3.354073 4.188582 5.444233 5.398847 4.049924 16 C 3.168963 3.673533 3.753508 3.243609 2.535649 17 C 2.807072 2.589476 3.298256 3.785403 3.651186 18 H 4.036269 4.387328 3.841876 2.855455 2.503483 19 H 3.466661 2.484550 2.918729 3.915776 4.401419 20 C 2.953921 3.053856 4.553715 5.107697 4.428503 21 O 3.519751 3.259078 5.217511 6.152896 5.584985 22 C 3.494130 4.506611 5.091129 4.461170 2.901096 23 O 4.371232 5.654764 6.105562 5.075288 3.054488 11 12 13 14 15 11 H 0.000000 12 H 2.870311 0.000000 13 H 2.288834 1.808813 0.000000 14 H 1.804513 2.269738 2.939746 0.000000 15 O 2.789825 4.371186 2.700907 4.410493 0.000000 16 C 2.929832 4.269549 3.303810 3.884055 2.357777 17 C 3.425770 3.869653 2.767912 4.265864 2.357959 18 H 3.711330 5.080811 4.328947 4.440015 3.336999 19 H 4.436928 4.403728 3.523136 5.045998 3.341730 20 C 3.356722 3.958741 2.332706 4.589468 1.407372 21 O 4.218871 4.321973 2.669707 5.389415 2.232352 22 C 2.478862 4.573494 3.270618 3.999299 1.407361 23 O 2.784684 5.367352 4.160469 4.367609 2.230607 16 17 18 19 20 16 C 0.000000 17 C 1.403223 0.000000 18 H 1.092405 2.222967 0.000000 19 H 2.229634 1.090994 2.682986 0.000000 20 C 2.323979 1.487040 3.333127 2.244276 0.000000 21 O 3.532566 2.502462 4.515033 2.921075 1.221141 22 C 1.486367 2.323647 2.244505 3.340947 2.273211 23 O 2.500456 3.530877 2.925024 4.524359 3.399056 21 22 23 21 O 0.000000 22 C 3.400557 0.000000 23 O 4.429665 1.219476 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424531 -1.366434 0.114500 2 6 0 -2.332069 -0.675435 -0.683227 3 6 0 -2.302435 0.719279 -0.663319 4 6 0 -1.351035 1.342468 0.147548 5 6 0 -0.990534 0.723684 1.457778 6 6 0 -0.973038 -0.799131 1.422263 7 1 0 -1.288251 -2.453168 -0.012261 8 1 0 -2.938160 -1.204583 -1.432688 9 1 0 -2.891136 1.297400 -1.389469 10 1 0 -1.172482 2.427811 0.068711 11 1 0 0.004084 1.110768 1.810420 12 1 0 -1.647110 -1.199281 2.229842 13 1 0 0.063382 -1.171111 1.642278 14 1 0 -1.755007 1.067808 2.210443 15 8 0 2.077219 0.021476 0.294281 16 6 0 0.280357 0.693575 -1.076367 17 6 0 0.303189 -0.709463 -1.076308 18 1 0 -0.080701 1.321716 -1.893940 19 1 0 -0.057184 -1.361090 -1.873666 20 6 0 1.453309 -1.125679 -0.230569 21 8 0 1.959705 -2.196198 0.067321 22 6 0 1.413658 1.147185 -0.228338 23 8 0 1.875743 2.232651 0.080468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2260617 0.8706566 0.6693653 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1609805070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002527 -0.000854 0.001953 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496497359697E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 -0.001236698 0.004257957 0.000170601 2 6 0.001974280 0.001001782 0.000700954 3 6 -0.001874528 0.001492848 -0.001838508 4 6 -0.001283896 0.000504688 0.003393096 5 6 0.000932598 -0.001763392 -0.000397641 6 6 0.000858232 -0.005358397 -0.001638058 7 1 -0.000571586 0.000439772 0.000082389 8 1 0.000107423 0.000011125 0.000730306 9 1 -0.000404416 -0.000044653 -0.000124704 10 1 0.000152811 -0.000281812 0.000030039 11 1 0.000245264 -0.000486381 -0.000083943 12 1 0.000288138 -0.000415104 -0.000805451 13 1 -0.000036466 0.002382686 0.002245522 14 1 0.000239218 0.000060069 -0.000570146 15 8 0.000157025 0.002034978 -0.001173051 16 6 -0.004998764 -0.002762189 -0.002853833 17 6 0.006198859 -0.001871848 0.002740395 18 1 -0.000881377 -0.000742579 -0.000666831 19 1 0.000811062 -0.000809301 -0.000204549 20 6 0.004578700 -0.000023876 0.000860274 21 8 -0.000994479 -0.000244710 0.000827656 22 6 -0.001746277 0.001702512 -0.000981131 23 8 -0.002515125 0.000915827 -0.000443386 ------------------------------------------------------------------- Cartesian Forces: Max 0.006198859 RMS 0.001842110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007241868 RMS 0.000978637 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07174 -0.01214 0.00373 0.01368 0.01850 Eigenvalues --- 0.01973 0.02167 0.02320 0.02700 0.03044 Eigenvalues --- 0.03258 0.03364 0.03653 0.03885 0.04244 Eigenvalues --- 0.04478 0.05045 0.05636 0.06287 0.06471 Eigenvalues --- 0.06946 0.07081 0.07441 0.07642 0.07765 Eigenvalues --- 0.08684 0.10199 0.10311 0.11015 0.12424 Eigenvalues --- 0.13486 0.14656 0.15630 0.15944 0.17081 Eigenvalues --- 0.18461 0.19117 0.21648 0.22916 0.25003 Eigenvalues --- 0.25730 0.27170 0.28543 0.31085 0.31291 Eigenvalues --- 0.31409 0.31429 0.32286 0.32670 0.32743 Eigenvalues --- 0.33006 0.33059 0.34078 0.34161 0.35787 Eigenvalues --- 0.35948 0.38644 0.43063 0.46697 0.52568 Eigenvalues --- 0.57813 0.96679 0.996391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D87 D7 1 0.47457 0.45793 0.21952 -0.20250 0.15508 D86 D94 R7 R1 D1 1 -0.15385 0.14846 -0.14836 -0.14554 -0.14245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06288 -0.14554 0.00076 -0.07174 2 R2 0.00732 -0.01957 -0.00108 -0.01214 3 R3 0.00740 0.00076 0.00049 0.00373 4 R4 -0.17287 0.47457 -0.00021 0.01368 5 R5 -0.03583 0.09438 0.00003 0.01850 6 R6 -0.00289 0.00012 -0.00023 0.01973 7 R7 0.05808 -0.14836 -0.00013 0.02167 8 R8 -0.00278 -0.00225 0.00003 0.02320 9 R9 0.02172 -0.01474 -0.00009 0.02700 10 R10 0.00732 -0.00198 -0.00036 0.03044 11 R11 -0.16199 0.45793 -0.00015 0.03258 12 R12 0.00308 0.02896 -0.00021 0.03364 13 R13 -0.00143 -0.00289 0.00028 0.03653 14 R14 -0.00323 0.00320 -0.00046 0.03885 15 R15 -0.00244 0.01291 -0.00029 0.04244 16 R16 -0.01230 -0.02126 0.00026 0.04478 17 R17 0.45561 0.21952 0.00063 0.05045 18 R18 -0.00543 0.00895 -0.00051 0.05636 19 R19 -0.00122 0.02903 0.00082 0.06287 20 R20 0.06470 -0.12811 0.00053 0.06471 21 R21 0.01312 -0.01197 0.00001 0.06946 22 R22 0.01315 0.03478 -0.00123 0.07081 23 R23 0.01347 -0.00890 -0.00016 0.07441 24 R24 0.02109 0.01751 0.00017 0.07642 25 R25 0.00035 0.02681 0.00021 0.07765 26 R26 0.00075 0.00415 0.00033 0.08684 27 A1 -0.04925 0.01607 -0.00007 0.10199 28 A2 -0.00614 0.00631 0.00134 0.10311 29 A3 0.07782 -0.10041 -0.00009 0.11015 30 A4 -0.00005 0.03045 -0.00022 0.12424 31 A5 0.06673 -0.03636 0.00171 0.13486 32 A6 0.01076 -0.01147 -0.00112 0.14656 33 A7 -0.01604 0.03646 0.00001 0.15630 34 A8 -0.00886 -0.01104 -0.00070 0.15944 35 A9 0.03069 -0.02365 0.00053 0.17081 36 A10 -0.01768 0.02956 0.00050 0.18461 37 A11 0.02863 -0.02300 0.00077 0.19117 38 A12 -0.00713 -0.00437 -0.00043 0.21648 39 A13 -0.04645 0.02170 -0.00075 0.22916 40 A14 -0.01871 0.00201 0.00047 0.25003 41 A15 0.08769 -0.07814 -0.00001 0.25730 42 A16 -0.00456 0.02994 -0.00069 0.27170 43 A17 0.04472 -0.01913 -0.00101 0.28543 44 A18 0.03015 -0.02886 -0.00061 0.31085 45 A19 -0.01773 0.01320 0.00017 0.31291 46 A20 -0.00498 0.00022 0.00030 0.31409 47 A21 0.01104 -0.00434 -0.00009 0.31429 48 A22 0.00701 0.00445 -0.00060 0.32286 49 A23 0.00232 -0.00778 0.00027 0.32670 50 A24 0.00377 -0.00739 0.00023 0.32743 51 A25 -0.00800 0.02204 -0.00070 0.33006 52 A26 -0.00433 -0.02329 -0.00004 0.33059 53 A27 -0.01054 0.01551 -0.00006 0.34078 54 A28 0.00181 -0.02245 0.00049 0.34161 55 A29 0.01644 0.01658 -0.00128 0.35787 56 A30 0.00502 -0.01064 0.00350 0.35948 57 A31 -0.07451 0.01796 0.00179 0.38644 58 A32 0.00449 -0.00219 0.00025 0.43063 59 A33 -0.00407 -0.02446 0.00741 0.46697 60 A34 0.08644 -0.06943 0.00800 0.52568 61 A35 0.09667 -0.02443 0.00151 0.57813 62 A36 -0.05310 0.03649 0.00316 0.96679 63 A37 -0.00817 0.01623 -0.00064 0.99639 64 A38 -0.03406 0.01166 0.000001000.00000 65 A39 -0.00119 0.01335 0.000001000.00000 66 A40 0.08314 -0.07887 0.000001000.00000 67 A41 0.10310 -0.06594 0.000001000.00000 68 A42 -0.04728 0.02692 0.000001000.00000 69 A43 -0.01903 0.03591 0.000001000.00000 70 A44 -0.02636 0.00257 0.000001000.00000 71 A45 0.09278 -0.02505 0.000001000.00000 72 A46 -0.10719 0.02252 0.000001000.00000 73 A47 0.03841 -0.02630 0.000001000.00000 74 A48 0.01399 -0.02534 0.000001000.00000 75 A49 -0.01001 0.00131 0.000001000.00000 76 A50 -0.00416 0.02474 0.000001000.00000 77 A51 0.00971 -0.02648 0.000001000.00000 78 A52 -0.00426 0.01661 0.000001000.00000 79 A53 -0.00564 0.00920 0.000001000.00000 80 D1 0.14260 -0.14245 0.000001000.00000 81 D2 0.18279 -0.13342 0.000001000.00000 82 D3 -0.03400 0.03209 0.000001000.00000 83 D4 0.00619 0.04112 0.000001000.00000 84 D5 0.02460 -0.04097 0.000001000.00000 85 D6 0.06479 -0.03194 0.000001000.00000 86 D7 -0.17366 0.15508 0.000001000.00000 87 D8 -0.17961 0.12446 0.000001000.00000 88 D9 -0.18163 0.10749 0.000001000.00000 89 D10 -0.00372 -0.00754 0.000001000.00000 90 D11 -0.00967 -0.03816 0.000001000.00000 91 D12 -0.01170 -0.05513 0.000001000.00000 92 D13 -0.05091 0.01749 0.000001000.00000 93 D14 -0.05686 -0.01314 0.000001000.00000 94 D15 -0.05888 -0.03010 0.000001000.00000 95 D16 -0.01357 0.00990 0.000001000.00000 96 D17 0.00815 0.00614 0.000001000.00000 97 D18 0.00757 0.02715 0.000001000.00000 98 D19 0.01342 0.01647 0.000001000.00000 99 D20 0.03514 0.01271 0.000001000.00000 100 D21 0.03455 0.03372 0.000001000.00000 101 D22 -0.00336 -0.00457 0.000001000.00000 102 D23 0.01836 -0.00834 0.000001000.00000 103 D24 0.01778 0.01267 0.000001000.00000 104 D25 0.02521 -0.00141 0.000001000.00000 105 D26 0.04821 0.01195 0.000001000.00000 106 D27 -0.01063 -0.01166 0.000001000.00000 107 D28 0.01237 0.00170 0.000001000.00000 108 D29 -0.15361 0.12582 0.000001000.00000 109 D30 0.02690 -0.01959 0.000001000.00000 110 D31 -0.05885 0.06159 0.000001000.00000 111 D32 -0.18055 0.11433 0.000001000.00000 112 D33 -0.00004 -0.03108 0.000001000.00000 113 D34 -0.08579 0.05010 0.000001000.00000 114 D35 0.10940 -0.11099 0.000001000.00000 115 D36 0.10179 -0.09531 0.000001000.00000 116 D37 0.10984 -0.10639 0.000001000.00000 117 D38 -0.06524 0.02068 0.000001000.00000 118 D39 -0.07285 0.03636 0.000001000.00000 119 D40 -0.06480 0.02527 0.000001000.00000 120 D41 -0.00763 -0.01336 0.000001000.00000 121 D42 -0.01524 0.00231 0.000001000.00000 122 D43 -0.00719 -0.00877 0.000001000.00000 123 D44 0.01501 0.00765 0.000001000.00000 124 D45 -0.00721 0.01161 0.000001000.00000 125 D46 -0.01562 0.00769 0.000001000.00000 126 D47 -0.00250 0.00654 0.000001000.00000 127 D48 -0.02472 0.01051 0.000001000.00000 128 D49 -0.03313 0.00659 0.000001000.00000 129 D50 0.01309 0.02459 0.000001000.00000 130 D51 -0.00913 0.02856 0.000001000.00000 131 D52 -0.01754 0.02464 0.000001000.00000 132 D53 0.04675 -0.02531 0.000001000.00000 133 D54 0.05631 0.00572 0.000001000.00000 134 D55 0.03964 0.02210 0.000001000.00000 135 D56 0.06083 -0.03861 0.000001000.00000 136 D57 0.07039 -0.00757 0.000001000.00000 137 D58 0.05372 0.00880 0.000001000.00000 138 D59 0.05092 -0.02770 0.000001000.00000 139 D60 0.06048 0.00333 0.000001000.00000 140 D61 0.04382 0.01971 0.000001000.00000 141 D62 0.00903 0.05245 0.000001000.00000 142 D63 0.01523 0.00344 0.000001000.00000 143 D64 0.00118 0.02733 0.000001000.00000 144 D65 -0.03736 0.00648 0.000001000.00000 145 D66 -0.05301 0.03214 0.000001000.00000 146 D67 -0.04492 0.00720 0.000001000.00000 147 D68 0.09929 -0.04870 0.000001000.00000 148 D69 0.01765 -0.03300 0.000001000.00000 149 D70 0.01107 -0.00716 0.000001000.00000 150 D71 -0.01992 0.03789 0.000001000.00000 151 D72 -0.00894 0.07627 0.000001000.00000 152 D73 0.00006 -0.01515 0.000001000.00000 153 D74 0.08805 -0.09653 0.000001000.00000 154 D75 -0.10765 0.03836 0.000001000.00000 155 D76 -0.08432 0.07843 0.000001000.00000 156 D77 0.00367 -0.00295 0.000001000.00000 157 D78 -0.19203 0.13194 0.000001000.00000 158 D79 0.10435 -0.04594 0.000001000.00000 159 D80 0.19233 -0.12733 0.000001000.00000 160 D81 -0.00337 0.00757 0.000001000.00000 161 D82 0.04647 -0.05991 0.000001000.00000 162 D83 0.03262 -0.10856 0.000001000.00000 163 D84 0.01470 -0.02844 0.000001000.00000 164 D85 0.00086 -0.07709 0.000001000.00000 165 D86 0.19895 -0.15385 0.000001000.00000 166 D87 0.18510 -0.20250 0.000001000.00000 167 D88 -0.04386 0.01566 0.000001000.00000 168 D89 -0.03551 -0.01636 0.000001000.00000 169 D90 0.05216 -0.00277 0.000001000.00000 170 D91 -0.00887 0.01580 0.000001000.00000 171 D92 -0.00051 -0.01622 0.000001000.00000 172 D93 -0.13673 0.12989 0.000001000.00000 173 D94 -0.19775 0.14846 0.000001000.00000 174 D95 -0.18940 0.11644 0.000001000.00000 RFO step: Lambda0=8.099516132D-06 Lambda=-1.22442561D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05903953 RMS(Int)= 0.00216485 Iteration 2 RMS(Cart)= 0.00240588 RMS(Int)= 0.00064546 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00064545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63037 -0.00032 0.00000 0.01530 0.01588 2.64625 R2 2.82571 -0.00404 0.00000 -0.01801 -0.01816 2.80755 R3 2.08353 -0.00054 0.00000 -0.00060 -0.00060 2.08293 R4 4.15510 0.00009 0.00000 -0.08322 -0.08364 4.07146 R5 2.63649 0.00260 0.00000 0.01456 0.01513 2.65162 R6 2.07787 0.00019 0.00000 0.00307 0.00307 2.08094 R7 2.63956 -0.00193 0.00000 0.00851 0.00846 2.64802 R8 2.07706 0.00025 0.00000 0.00467 0.00467 2.08173 R9 2.82168 -0.00194 0.00000 -0.00514 -0.00575 2.81594 R10 2.08390 -0.00015 0.00000 0.00250 0.00250 2.08640 R11 4.04440 0.00097 0.00000 -0.03321 -0.03298 4.01142 R12 2.87867 -0.00004 0.00000 -0.00185 -0.00310 2.87557 R13 2.12412 -0.00037 0.00000 0.00421 0.00421 2.12833 R14 2.12907 -0.00058 0.00000 -0.00572 -0.00572 2.12335 R15 2.12682 -0.00087 0.00000 -0.00542 -0.00542 2.12140 R16 2.12200 0.00076 0.00000 0.00448 0.00439 2.12639 R17 4.40818 0.00045 0.00000 -0.13425 -0.13386 4.27431 R18 2.65955 0.00362 0.00000 0.02299 0.02370 2.68325 R19 2.65953 0.00299 0.00000 0.01726 0.01767 2.67719 R20 2.65171 0.00724 0.00000 0.07166 0.07161 2.72332 R21 2.06435 0.00124 0.00000 0.00745 0.00745 2.07179 R22 2.80883 0.00359 0.00000 0.01954 0.01912 2.82794 R23 2.06168 0.00113 0.00000 0.00760 0.00760 2.06928 R24 2.81010 0.00126 0.00000 0.01240 0.01256 2.82266 R25 2.30762 -0.00088 0.00000 -0.00363 -0.00363 2.30399 R26 2.30448 0.00257 0.00000 0.00842 0.00842 2.31290 A1 2.10569 -0.00057 0.00000 -0.00739 -0.00811 2.09758 A2 2.09903 0.00036 0.00000 -0.03556 -0.03816 2.06086 A3 1.62443 -0.00008 0.00000 0.00138 0.00163 1.62606 A4 2.02325 0.00004 0.00000 0.00270 -0.00116 2.02209 A5 1.69415 0.00083 0.00000 0.00535 0.00467 1.69882 A6 1.70632 -0.00025 0.00000 0.10845 0.10913 1.81545 A7 2.06490 0.00031 0.00000 0.00101 0.00126 2.06616 A8 2.10728 -0.00038 0.00000 -0.00801 -0.00818 2.09910 A9 2.09730 0.00015 0.00000 0.00941 0.00917 2.10647 A10 2.05869 -0.00029 0.00000 -0.00360 -0.00438 2.05430 A11 2.10018 0.00058 0.00000 0.00609 0.00574 2.10592 A12 2.11026 -0.00020 0.00000 -0.01085 -0.01104 2.09922 A13 2.08168 -0.00092 0.00000 0.00945 0.00953 2.09121 A14 2.10354 0.00025 0.00000 -0.01948 -0.01885 2.08469 A15 1.62277 0.00043 0.00000 -0.02458 -0.02501 1.59776 A16 2.01696 0.00066 0.00000 -0.00358 -0.00480 2.01216 A17 1.76412 0.00000 0.00000 0.00384 0.00391 1.76803 A18 1.70530 -0.00046 0.00000 0.05308 0.05356 1.75886 A19 1.97859 0.00131 0.00000 0.00516 0.00481 1.98341 A20 1.92433 -0.00025 0.00000 -0.01986 -0.01976 1.90457 A21 1.87110 -0.00070 0.00000 0.01265 0.01235 1.88344 A22 1.91921 -0.00034 0.00000 -0.01477 -0.01517 1.90403 A23 1.90573 -0.00034 0.00000 0.01551 0.01573 1.92145 A24 1.86047 0.00025 0.00000 0.00242 0.00258 1.86305 A25 1.97815 0.00025 0.00000 0.00884 0.00898 1.98714 A26 1.88791 -0.00029 0.00000 0.00964 0.00962 1.89753 A27 1.90114 0.00043 0.00000 0.03324 0.03336 1.93449 A28 1.90902 -0.00011 0.00000 0.01681 0.01629 1.92532 A29 1.91472 0.00029 0.00000 -0.01411 -0.01516 1.89956 A30 1.86965 -0.00062 0.00000 -0.05823 -0.05782 1.81183 A31 1.96729 -0.00063 0.00000 -0.06498 -0.06584 1.90145 A32 1.88018 0.00158 0.00000 0.01741 0.01590 1.89608 A33 1.89181 -0.00112 0.00000 -0.01820 -0.01851 1.87330 A34 1.57251 0.00042 0.00000 0.00367 0.00404 1.57655 A35 1.73391 0.00008 0.00000 -0.03133 -0.03152 1.70239 A36 2.18994 0.00052 0.00000 0.02037 0.02026 2.21020 A37 1.86786 -0.00016 0.00000 -0.00484 -0.00615 1.86170 A38 2.09847 -0.00005 0.00000 0.00752 0.00786 2.10633 A39 1.86083 -0.00038 0.00000 0.01169 0.01061 1.87144 A40 1.52859 0.00069 0.00000 0.03692 0.03689 1.56548 A41 1.78860 -0.00068 0.00000 -0.04187 -0.04153 1.74707 A42 2.20408 0.00030 0.00000 0.00601 0.00553 2.20961 A43 1.86760 -0.00016 0.00000 -0.00297 -0.00312 1.86449 A44 2.09898 0.00000 0.00000 -0.00961 -0.00896 2.09002 A45 1.55141 -0.00003 0.00000 0.00320 0.00454 1.55595 A46 1.57203 -0.00006 0.00000 0.06785 0.06758 1.63960 A47 1.60497 -0.00025 0.00000 -0.06708 -0.06747 1.53749 A48 1.90374 -0.00019 0.00000 -0.00631 -0.00753 1.89622 A49 2.02612 0.00016 0.00000 0.00243 0.00267 2.02878 A50 2.35300 0.00004 0.00000 0.00388 0.00486 2.35786 A51 1.90420 -0.00105 0.00000 -0.00765 -0.00960 1.89460 A52 2.02559 0.00095 0.00000 0.01198 0.01289 2.03848 A53 2.35327 0.00011 0.00000 -0.00407 -0.00316 2.35011 D1 0.56451 0.00008 0.00000 0.00302 0.00260 0.56712 D2 -2.75392 0.00064 0.00000 0.01942 0.01852 -2.73541 D3 -2.94213 -0.00047 0.00000 -0.12469 -0.12281 -3.06494 D4 0.02262 0.00009 0.00000 -0.10828 -0.10690 -0.08428 D5 -1.18222 -0.00076 0.00000 -0.00292 -0.00255 -1.18477 D6 1.78253 -0.00019 0.00000 0.01348 0.01336 1.79589 D7 -0.50230 -0.00004 0.00000 -0.03265 -0.03251 -0.53482 D8 1.61765 -0.00023 0.00000 0.00121 0.00143 1.61908 D9 -2.63901 -0.00089 0.00000 -0.04478 -0.04424 -2.68325 D10 2.98922 0.00042 0.00000 0.09735 0.09761 3.08684 D11 -1.17401 0.00023 0.00000 0.13121 0.13156 -1.04245 D12 0.85252 -0.00043 0.00000 0.08522 0.08589 0.93841 D13 1.20517 0.00026 0.00000 -0.02926 -0.02944 1.17573 D14 -2.95807 0.00007 0.00000 0.00460 0.00451 -2.95356 D15 -0.93154 -0.00059 0.00000 -0.04139 -0.04117 -0.97270 D16 0.99336 0.00026 0.00000 -0.04728 -0.04744 0.94591 D17 -1.22788 -0.00023 0.00000 -0.06833 -0.06907 -1.29695 D18 2.95249 -0.00034 0.00000 -0.06362 -0.06421 2.88828 D19 -1.12552 0.00073 0.00000 -0.04075 -0.04014 -1.16566 D20 2.93643 0.00024 0.00000 -0.06180 -0.06177 2.87466 D21 0.83361 0.00014 0.00000 -0.05709 -0.05691 0.77670 D22 3.10717 0.00057 0.00000 -0.06754 -0.06723 3.03995 D23 0.88594 0.00008 0.00000 -0.08860 -0.08886 0.79708 D24 -1.21688 -0.00003 0.00000 -0.08389 -0.08400 -1.30087 D25 0.01194 -0.00010 0.00000 -0.00013 -0.00003 0.01191 D26 2.97579 0.00043 0.00000 -0.05361 -0.05404 2.92176 D27 -2.95386 -0.00060 0.00000 -0.01462 -0.01419 -2.96805 D28 0.01000 -0.00007 0.00000 -0.06809 -0.06819 -0.05820 D29 -0.62288 0.00074 0.00000 0.02361 0.02350 -0.59938 D30 2.95873 0.00058 0.00000 0.05941 0.05934 3.01808 D31 1.20029 0.00082 0.00000 0.01539 0.01493 1.21522 D32 2.69752 0.00012 0.00000 0.07560 0.07550 2.77302 D33 -0.00405 -0.00004 0.00000 0.11140 0.11135 0.10730 D34 -1.76250 0.00020 0.00000 0.06738 0.06693 -1.69556 D35 0.63301 -0.00020 0.00000 -0.04835 -0.04806 0.58495 D36 2.79319 0.00012 0.00000 -0.07917 -0.07919 2.71400 D37 -1.47137 -0.00010 0.00000 -0.07958 -0.07969 -1.55105 D38 -2.92747 -0.00012 0.00000 -0.08656 -0.08613 -3.01361 D39 -0.76729 0.00019 0.00000 -0.11739 -0.11726 -0.88455 D40 1.25133 -0.00003 0.00000 -0.11780 -0.11776 1.13358 D41 -1.10904 -0.00044 0.00000 -0.02435 -0.02355 -1.13259 D42 1.05114 -0.00012 0.00000 -0.05517 -0.05467 0.99647 D43 3.06977 -0.00034 0.00000 -0.05559 -0.05517 3.01460 D44 -1.07433 0.00006 0.00000 -0.06033 -0.05981 -1.13413 D45 1.15525 0.00051 0.00000 -0.04141 -0.04101 1.11425 D46 -3.02127 0.00055 0.00000 -0.03617 -0.03525 -3.05652 D47 1.03060 -0.00077 0.00000 -0.05624 -0.05567 0.97493 D48 -3.02301 -0.00032 0.00000 -0.03731 -0.03687 -3.05988 D49 -0.91635 -0.00029 0.00000 -0.03208 -0.03111 -0.94746 D50 3.09091 -0.00021 0.00000 -0.04341 -0.04285 3.04806 D51 -0.96270 0.00024 0.00000 -0.02448 -0.02405 -0.98675 D52 1.14396 0.00027 0.00000 -0.01925 -0.01830 1.12567 D53 -0.07935 0.00013 0.00000 0.05245 0.05280 -0.02655 D54 -2.18741 0.00042 0.00000 0.02228 0.02215 -2.16526 D55 2.04979 0.00106 0.00000 0.09112 0.09103 2.14082 D56 -2.24233 -0.00024 0.00000 0.08601 0.08642 -2.15591 D57 1.93279 0.00005 0.00000 0.05585 0.05577 1.98857 D58 -0.11318 0.00070 0.00000 0.12468 0.12465 0.01147 D59 2.00531 -0.00015 0.00000 0.08251 0.08301 2.08832 D60 -0.10275 0.00014 0.00000 0.05235 0.05235 -0.05040 D61 -2.14873 0.00079 0.00000 0.12118 0.12123 -2.02749 D62 0.74713 0.00018 0.00000 0.03642 0.03707 0.78420 D63 -1.42737 -0.00061 0.00000 0.01238 0.01336 -1.41401 D64 2.78534 -0.00027 0.00000 0.03357 0.03329 2.81863 D65 1.81134 0.00000 0.00000 -0.05940 -0.05969 1.75166 D66 -0.09244 0.00019 0.00000 -0.05171 -0.05188 -0.14432 D67 -2.44608 0.00016 0.00000 -0.05655 -0.05578 -2.50186 D68 -1.61143 0.00042 0.00000 -0.14080 -0.14098 -1.75241 D69 -0.04604 0.00036 0.00000 -0.06775 -0.06797 -0.11401 D70 3.07240 0.00072 0.00000 -0.06766 -0.06797 3.00444 D71 0.04453 -0.00045 0.00000 0.10363 0.10436 0.14889 D72 -3.08244 -0.00084 0.00000 0.08900 0.08989 -2.99255 D73 0.04620 -0.00064 0.00000 0.05923 0.05955 0.10576 D74 1.78223 0.00009 0.00000 0.11948 0.11956 1.90179 D75 -1.85782 0.00035 0.00000 0.10270 0.10317 -1.75465 D76 -1.76612 -0.00056 0.00000 0.05864 0.05913 -1.70698 D77 -0.03009 0.00018 0.00000 0.11890 0.11914 0.08905 D78 2.61305 0.00044 0.00000 0.10211 0.10275 2.71579 D79 1.90159 -0.00109 0.00000 0.01404 0.01416 1.91575 D80 -2.64557 -0.00036 0.00000 0.07430 0.07416 -2.57140 D81 -0.00243 -0.00009 0.00000 0.05751 0.05777 0.05534 D82 1.93992 -0.00088 0.00000 -0.13504 -0.13448 1.80544 D83 -1.22019 -0.00038 0.00000 -0.11632 -0.11615 -1.33634 D84 -0.02587 0.00036 0.00000 -0.10118 -0.10061 -0.12647 D85 3.09720 0.00086 0.00000 -0.08247 -0.08227 3.01493 D86 -2.67438 -0.00035 0.00000 -0.14789 -0.14718 -2.82155 D87 0.44869 0.00015 0.00000 -0.12918 -0.12884 0.31985 D88 -1.92412 0.00056 0.00000 0.00941 0.00966 -1.91446 D89 1.24678 0.00011 0.00000 0.00937 0.00976 1.25655 D90 1.58068 -0.00025 0.00000 0.03062 0.03099 1.61167 D91 0.02998 -0.00020 0.00000 0.00372 0.00335 0.03333 D92 -3.08230 -0.00066 0.00000 0.00369 0.00345 -3.07885 D93 -2.02339 0.00010 0.00000 0.02024 0.02075 -2.00264 D94 2.70909 0.00015 0.00000 -0.00665 -0.00689 2.70220 D95 -0.40319 -0.00030 0.00000 -0.00669 -0.00678 -0.40998 Item Value Threshold Converged? Maximum Force 0.007242 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.224449 0.001800 NO RMS Displacement 0.058999 0.001200 NO Predicted change in Energy=-4.404981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617578 -4.596296 3.222650 2 6 0 -1.330162 -5.801771 3.222033 3 6 0 -2.646569 -5.798183 2.736264 4 6 0 -3.164005 -4.583923 2.265741 5 6 0 -2.759866 -3.305032 2.915043 6 6 0 -1.328443 -3.308508 3.431329 7 1 0 0.439031 -4.618371 3.535725 8 1 0 -0.818065 -6.749405 3.450843 9 1 0 -3.169725 -6.744179 2.524309 10 1 0 -4.150433 -4.570052 1.770005 11 1 0 -2.883818 -2.462014 2.178545 12 1 0 -1.308271 -3.059040 4.525669 13 1 0 -0.767224 -2.459221 2.951841 14 1 0 -3.474134 -3.105157 3.759087 15 8 0 -1.198809 -2.366889 0.336112 16 6 0 -1.873503 -4.620904 0.580716 17 6 0 -0.522957 -4.512895 1.071822 18 1 0 -2.366087 -5.529705 0.215457 19 1 0 0.233934 -5.304160 1.080273 20 6 0 -0.106575 -3.090915 0.882890 21 8 0 0.921566 -2.460913 1.063220 22 6 0 -2.236920 -3.279555 0.025582 23 8 0 -3.189692 -2.838340 -0.603360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400338 0.000000 3 C 2.407884 1.403178 0.000000 4 C 2.720316 2.400130 1.401271 0.000000 5 C 2.520195 2.893441 2.502120 1.490129 0.000000 6 C 1.485690 2.502033 2.901561 2.520827 1.521688 7 H 1.102237 2.151484 3.398827 3.820460 3.513268 8 H 2.174429 1.101185 2.181483 3.405468 3.990160 9 H 3.408010 2.181500 1.101601 2.175683 3.485455 10 H 3.819939 3.402858 2.168772 1.104078 2.201151 11 H 3.283467 3.828405 3.390776 2.142103 1.126265 12 H 2.130275 3.036860 3.534957 3.297922 2.182145 13 H 2.159356 3.400373 3.837587 3.275614 2.165034 14 H 3.266676 3.486656 2.997236 2.124385 1.123627 15 O 3.693263 4.488230 4.430634 3.535634 3.157198 16 C 2.925366 2.943844 2.574879 2.122751 2.822453 17 C 2.154523 2.633664 2.988655 2.899246 3.140089 18 H 3.601632 3.191655 2.550533 2.394754 3.520227 19 H 2.411623 2.698361 3.359116 3.670159 4.040512 20 C 2.828741 3.783847 4.149200 3.672769 3.348947 21 O 3.404698 4.570786 5.164110 4.758689 4.206510 22 C 3.818026 4.171460 3.722780 2.753030 2.936513 23 O 4.934018 5.183956 4.495413 3.358491 3.575152 6 7 8 9 10 6 C 0.000000 7 H 2.202409 0.000000 8 H 3.478597 2.475642 0.000000 9 H 4.002105 4.308729 2.527607 0.000000 10 H 3.509291 4.917651 4.321976 2.501518 0.000000 11 H 2.169150 4.187259 4.926235 4.305605 2.492999 12 H 1.122597 2.542552 3.874835 4.588105 4.237302 13 H 1.125238 2.541240 4.319405 4.931091 4.159140 14 H 2.180084 4.201496 4.519984 3.854845 2.561200 15 O 3.237872 4.241369 5.390079 5.275736 3.952475 16 C 3.185194 3.752319 3.725868 3.156904 2.569320 17 C 2.768867 2.647143 3.278536 3.754161 3.694497 18 H 4.043792 4.441104 3.788372 2.729758 2.553712 19 H 3.457038 2.557659 2.969013 3.967844 4.498591 20 C 2.834581 3.109396 4.526052 5.042171 4.396317 21 O 3.374743 3.316737 5.207516 6.100804 5.538338 22 C 3.524951 4.612401 5.077934 4.372343 2.893082 23 O 4.468111 5.785168 6.112086 5.003827 3.091069 11 12 13 14 15 11 H 0.000000 12 H 2.889252 0.000000 13 H 2.253433 1.769025 0.000000 14 H 1.805608 2.297985 2.897626 0.000000 15 O 2.498572 4.247758 2.652702 4.175991 0.000000 16 C 2.869599 4.280369 3.393958 3.868016 2.365508 17 C 3.317320 3.828769 2.794944 4.232324 2.367148 18 H 3.678653 5.079478 4.412712 4.434357 3.373500 19 H 4.359400 4.392006 3.549473 5.075571 3.351729 20 C 3.128468 3.836005 2.261869 4.428675 1.419913 21 O 3.965463 4.161549 2.533556 5.196626 2.243550 22 C 2.392091 4.600196 3.375788 3.937026 1.416709 23 O 2.823858 5.467668 4.318742 4.379845 2.251331 16 17 18 19 20 16 C 0.000000 17 C 1.441119 0.000000 18 H 1.096346 2.272530 0.000000 19 H 2.271053 1.095013 2.749343 0.000000 20 C 2.356737 1.493686 3.390953 2.247968 0.000000 21 O 3.565218 2.509453 4.576555 2.925266 1.219219 22 C 1.496483 2.356569 2.261838 3.364003 2.304112 23 O 2.512354 3.566770 2.931251 4.542697 3.431959 21 22 23 21 O 0.000000 22 C 3.423872 0.000000 23 O 4.452234 1.223934 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484121 -1.300583 0.016007 2 6 0 -2.361073 -0.475847 -0.699333 3 6 0 -2.233860 0.914401 -0.558138 4 6 0 -1.221509 1.393747 0.283844 5 6 0 -0.852628 0.629354 1.508635 6 6 0 -0.981580 -0.878419 1.348862 7 1 0 -1.539369 -2.388145 -0.154535 8 1 0 -3.025124 -0.904504 -1.466078 9 1 0 -2.753708 1.598931 -1.247124 10 1 0 -1.018614 2.478213 0.325742 11 1 0 0.207397 0.880176 1.794830 12 1 0 -1.660068 -1.297414 2.139001 13 1 0 0.014065 -1.353680 1.570175 14 1 0 -1.507826 0.985890 2.348955 15 8 0 1.989196 -0.085978 0.333802 16 6 0 0.284669 0.760262 -1.071221 17 6 0 0.228652 -0.678422 -1.133469 18 1 0 -0.089350 1.462770 -1.825255 19 1 0 -0.124695 -1.282217 -1.975865 20 6 0 1.328704 -1.192037 -0.263305 21 8 0 1.772101 -2.295024 0.007458 22 6 0 1.468937 1.107481 -0.224811 23 8 0 2.043720 2.148547 0.064706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2134052 0.8954951 0.6807555 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2846442463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999137 -0.026421 -0.008101 0.031022 Ang= -4.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.462860129030E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 -0.003036566 -0.002749725 -0.003950344 2 6 -0.014947003 -0.002038052 -0.003887562 3 6 0.016495421 -0.002222383 0.002374594 4 6 0.002023214 -0.001833071 -0.001414637 5 6 0.000871751 0.000149235 -0.001434068 6 6 -0.001998692 0.005574981 0.001415679 7 1 0.002088902 0.002127080 -0.004831876 8 1 -0.001546772 0.001120110 0.000234348 9 1 0.000029281 0.001371994 0.003518645 10 1 0.001418347 0.000288608 -0.001879114 11 1 -0.001147826 0.000767297 0.001798275 12 1 -0.002239147 -0.002646983 0.003053758 13 1 0.001394344 0.000127489 0.000490797 14 1 0.000282977 -0.000105394 0.000916308 15 8 0.001480852 -0.005702725 -0.004509412 16 6 0.012049836 0.009872162 0.008354553 17 6 -0.015932562 0.002890813 0.001875241 18 1 0.005173975 0.002494611 -0.002514492 19 1 -0.003176607 0.000674335 -0.001970527 20 6 -0.013674841 -0.007521009 -0.009239010 21 8 -0.000372830 0.001363765 0.000813623 22 6 0.006497629 -0.001926046 0.004597146 23 8 0.008266317 -0.002077091 0.006188077 ------------------------------------------------------------------- Cartesian Forces: Max 0.016495421 RMS 0.005232450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022199408 RMS 0.003069831 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07232 0.00062 0.00968 0.01379 0.01925 Eigenvalues --- 0.01989 0.02169 0.02363 0.02699 0.03066 Eigenvalues --- 0.03328 0.03399 0.03630 0.03870 0.04265 Eigenvalues --- 0.04407 0.05062 0.05618 0.06298 0.06685 Eigenvalues --- 0.06901 0.07126 0.07266 0.07602 0.07826 Eigenvalues --- 0.08750 0.10179 0.10314 0.11203 0.12283 Eigenvalues --- 0.13461 0.14746 0.15484 0.15950 0.17073 Eigenvalues --- 0.18506 0.19165 0.21659 0.22893 0.25025 Eigenvalues --- 0.25762 0.27102 0.28477 0.30989 0.31291 Eigenvalues --- 0.31406 0.31426 0.32328 0.32673 0.32756 Eigenvalues --- 0.33001 0.33059 0.34078 0.34165 0.35692 Eigenvalues --- 0.36021 0.38613 0.43096 0.47960 0.52867 Eigenvalues --- 0.58131 0.96870 0.996481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D87 D7 1 0.48363 0.45956 0.23611 -0.18502 0.15841 D94 R7 R1 D1 D80 1 0.14920 -0.14810 -0.14698 -0.14124 -0.13849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05893 -0.14698 -0.00530 -0.07232 2 R2 0.00828 -0.01768 0.00017 0.00062 3 R3 0.00712 0.00070 0.00555 0.00968 4 R4 -0.14232 0.48363 -0.00163 0.01379 5 R5 -0.03713 0.09474 -0.00301 0.01925 6 R6 -0.00310 0.00006 -0.00150 0.01989 7 R7 0.05517 -0.14810 -0.00116 0.02169 8 R8 -0.00319 -0.00244 -0.00230 0.02363 9 R9 0.02300 -0.01459 0.00005 0.02699 10 R10 0.00669 -0.00220 0.00013 0.03066 11 R11 -0.13736 0.45956 0.00154 0.03328 12 R12 0.00400 0.02992 -0.00068 0.03399 13 R13 -0.00183 -0.00338 -0.00019 0.03630 14 R14 -0.00238 0.00382 -0.00030 0.03870 15 R15 -0.00164 0.01306 0.00137 0.04265 16 R16 -0.00914 -0.02232 0.00133 0.04407 17 R17 0.48481 0.23611 -0.00156 0.05062 18 R18 -0.00725 0.00781 -0.00003 0.05618 19 R19 -0.00463 0.02863 -0.00118 0.06298 20 R20 0.05319 -0.13168 -0.00158 0.06685 21 R21 0.01159 -0.01209 0.00059 0.06901 22 R22 0.00860 0.03452 -0.00053 0.07126 23 R23 0.01188 -0.00924 0.00129 0.07266 24 R24 0.01827 0.01729 0.00100 0.07602 25 R25 0.00085 0.02695 -0.00030 0.07826 26 R26 -0.00020 0.00396 -0.00046 0.08750 27 A1 -0.04853 0.01998 0.00057 0.10179 28 A2 -0.00936 0.02105 -0.00065 0.10314 29 A3 0.07698 -0.10131 0.00073 0.11203 30 A4 -0.00899 0.03701 -0.00143 0.12283 31 A5 0.06477 -0.03513 -0.00148 0.13461 32 A6 -0.00447 -0.02741 0.00144 0.14746 33 A7 -0.01511 0.03387 -0.00026 0.15484 34 A8 -0.00852 -0.00945 0.00157 0.15950 35 A9 0.02822 -0.02290 -0.00133 0.17073 36 A10 -0.01564 0.02931 -0.00076 0.18506 37 A11 0.02668 -0.02221 -0.00221 0.19165 38 A12 -0.00560 -0.00258 0.00764 0.21659 39 A13 -0.04633 0.01970 0.00027 0.22893 40 A14 -0.01876 0.00626 -0.00292 0.25025 41 A15 0.08979 -0.07311 -0.00559 0.25762 42 A16 -0.00679 0.03349 0.00115 0.27102 43 A17 0.04318 -0.01983 0.00403 0.28477 44 A18 0.02129 -0.03715 0.00034 0.30989 45 A19 -0.01739 0.01223 -0.00023 0.31291 46 A20 -0.00235 0.00318 -0.00025 0.31406 47 A21 0.00891 -0.00621 0.00127 0.31426 48 A22 0.00800 0.00744 -0.00120 0.32328 49 A23 0.00062 -0.01031 -0.00060 0.32673 50 A24 0.00336 -0.00761 -0.00092 0.32756 51 A25 -0.00987 0.02102 0.00109 0.33001 52 A26 -0.00552 -0.02363 0.00059 0.33059 53 A27 -0.01516 0.01114 0.00010 0.34078 54 A28 0.00072 -0.02510 -0.00125 0.34165 55 A29 0.02083 0.01782 -0.00120 0.35692 56 A30 0.01078 -0.00399 -0.00535 0.36021 57 A31 -0.06109 0.02586 0.00039 0.38613 58 A32 0.00332 -0.00402 -0.00051 0.43096 59 A33 -0.00287 -0.02289 -0.02778 0.47960 60 A34 0.08258 -0.06999 -0.01460 0.52867 61 A35 0.09849 -0.01942 -0.01548 0.58131 62 A36 -0.05191 0.03339 -0.01217 0.96870 63 A37 -0.00366 0.01542 -0.00001 0.99648 64 A38 -0.03071 0.00752 0.000001000.00000 65 A39 -0.00297 0.01217 0.000001000.00000 66 A40 0.07625 -0.08345 0.000001000.00000 67 A41 0.10797 -0.06054 0.000001000.00000 68 A42 -0.04809 0.02668 0.000001000.00000 69 A43 -0.02020 0.03644 0.000001000.00000 70 A44 -0.02347 0.00463 0.000001000.00000 71 A45 0.09509 -0.02828 0.000001000.00000 72 A46 -0.12220 0.01505 0.000001000.00000 73 A47 0.05024 -0.01716 0.000001000.00000 74 A48 0.01561 -0.02554 0.000001000.00000 75 A49 -0.01018 0.00204 0.000001000.00000 76 A50 -0.00562 0.02424 0.000001000.00000 77 A51 0.00984 -0.02580 0.000001000.00000 78 A52 -0.00539 0.01612 0.000001000.00000 79 A53 -0.00445 0.00968 0.000001000.00000 80 D1 0.13754 -0.14124 0.000001000.00000 81 D2 0.17220 -0.13277 0.000001000.00000 82 D3 -0.01369 0.04289 0.000001000.00000 83 D4 0.02096 0.05136 0.000001000.00000 84 D5 0.02348 -0.04252 0.000001000.00000 85 D6 0.05813 -0.03405 0.000001000.00000 86 D7 -0.16715 0.15841 0.000001000.00000 87 D8 -0.17727 0.12272 0.000001000.00000 88 D9 -0.17559 0.11061 0.000001000.00000 89 D10 -0.01935 -0.01764 0.000001000.00000 90 D11 -0.02947 -0.05334 0.000001000.00000 91 D12 -0.02778 -0.06544 0.000001000.00000 92 D13 -0.04768 0.02223 0.000001000.00000 93 D14 -0.05780 -0.01347 0.000001000.00000 94 D15 -0.05611 -0.02557 0.000001000.00000 95 D16 -0.00896 0.01579 0.000001000.00000 96 D17 0.01352 0.01693 0.000001000.00000 97 D18 0.01147 0.03505 0.000001000.00000 98 D19 0.01715 0.01901 0.000001000.00000 99 D20 0.03963 0.02014 0.000001000.00000 100 D21 0.03757 0.03827 0.000001000.00000 101 D22 0.00491 -0.00020 0.000001000.00000 102 D23 0.02739 0.00094 0.000001000.00000 103 D24 0.02534 0.01906 0.000001000.00000 104 D25 0.02680 -0.00143 0.000001000.00000 105 D26 0.05195 0.02012 0.000001000.00000 106 D27 -0.00447 -0.01126 0.000001000.00000 107 D28 0.02068 0.01029 0.000001000.00000 108 D29 -0.15506 0.12322 0.000001000.00000 109 D30 0.01531 -0.02514 0.000001000.00000 110 D31 -0.05901 0.05980 0.000001000.00000 111 D32 -0.18458 0.10450 0.000001000.00000 112 D33 -0.01422 -0.04385 0.000001000.00000 113 D34 -0.08853 0.04108 0.000001000.00000 114 D35 0.11333 -0.10467 0.000001000.00000 115 D36 0.11004 -0.08443 0.000001000.00000 116 D37 0.11758 -0.09510 0.000001000.00000 117 D38 -0.05283 0.03082 0.000001000.00000 118 D39 -0.05612 0.05107 0.000001000.00000 119 D40 -0.04858 0.04039 0.000001000.00000 120 D41 -0.00632 -0.01141 0.000001000.00000 121 D42 -0.00961 0.00884 0.000001000.00000 122 D43 -0.00208 -0.00184 0.000001000.00000 123 D44 0.02137 0.01407 0.000001000.00000 124 D45 -0.00193 0.01582 0.000001000.00000 125 D46 -0.01147 0.01070 0.000001000.00000 126 D47 0.00246 0.01320 0.000001000.00000 127 D48 -0.02084 0.01494 0.000001000.00000 128 D49 -0.03038 0.00982 0.000001000.00000 129 D50 0.01638 0.03023 0.000001000.00000 130 D51 -0.00692 0.03197 0.000001000.00000 131 D52 -0.01646 0.02685 0.000001000.00000 132 D53 0.04168 -0.03268 0.000001000.00000 133 D54 0.05548 0.00220 0.000001000.00000 134 D55 0.03081 0.01048 0.000001000.00000 135 D56 0.05070 -0.05056 0.000001000.00000 136 D57 0.06450 -0.01567 0.000001000.00000 137 D58 0.03983 -0.00739 0.000001000.00000 138 D59 0.04161 -0.03980 0.000001000.00000 139 D60 0.05541 -0.00492 0.000001000.00000 140 D61 0.03074 0.00336 0.000001000.00000 141 D62 0.00884 0.04644 0.000001000.00000 142 D63 0.01707 -0.00096 0.000001000.00000 143 D64 0.00126 0.02186 0.000001000.00000 144 D65 -0.02747 0.01007 0.000001000.00000 145 D66 -0.04863 0.03747 0.000001000.00000 146 D67 -0.04355 0.01394 0.000001000.00000 147 D68 0.12183 -0.03102 0.000001000.00000 148 D69 0.02504 -0.02488 0.000001000.00000 149 D70 0.01842 0.00217 0.000001000.00000 150 D71 -0.03066 0.02134 0.000001000.00000 151 D72 -0.01904 0.06303 0.000001000.00000 152 D73 -0.00531 -0.02561 0.000001000.00000 153 D74 0.07075 -0.11410 0.000001000.00000 154 D75 -0.11706 0.02238 0.000001000.00000 155 D76 -0.08771 0.07094 0.000001000.00000 156 D77 -0.01165 -0.01755 0.000001000.00000 157 D78 -0.19946 0.11892 0.000001000.00000 158 D79 0.10204 -0.05000 0.000001000.00000 159 D80 0.17810 -0.13849 0.000001000.00000 160 D81 -0.00971 -0.00202 0.000001000.00000 161 D82 0.05741 -0.03989 0.000001000.00000 162 D83 0.04283 -0.09221 0.000001000.00000 163 D84 0.02497 -0.01204 0.000001000.00000 164 D85 0.01040 -0.06436 0.000001000.00000 165 D86 0.20875 -0.13270 0.000001000.00000 166 D87 0.19418 -0.18502 0.000001000.00000 167 D88 -0.04255 0.01641 0.000001000.00000 168 D89 -0.03415 -0.01728 0.000001000.00000 169 D90 0.05107 -0.00960 0.000001000.00000 170 D91 -0.00934 0.01706 0.000001000.00000 171 D92 -0.00094 -0.01663 0.000001000.00000 172 D93 -0.13011 0.12254 0.000001000.00000 173 D94 -0.19051 0.14920 0.000001000.00000 174 D95 -0.18212 0.11551 0.000001000.00000 RFO step: Lambda0=3.856424364D-04 Lambda=-6.26276582D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02779514 RMS(Int)= 0.00067222 Iteration 2 RMS(Cart)= 0.00064193 RMS(Int)= 0.00023178 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00023178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64625 0.00046 0.00000 -0.01340 -0.01328 2.63297 R2 2.80755 0.00084 0.00000 0.00279 0.00258 2.81013 R3 2.08293 0.00059 0.00000 0.00014 0.00014 2.08307 R4 4.07146 -0.00412 0.00000 0.05431 0.05437 4.12583 R5 2.65162 -0.01759 0.00000 -0.01802 -0.01790 2.63372 R6 2.08094 -0.00163 0.00000 -0.00330 -0.00330 2.07764 R7 2.64802 0.00101 0.00000 -0.01163 -0.01164 2.63638 R8 2.08173 -0.00187 0.00000 -0.00407 -0.00407 2.07766 R9 2.81594 0.00008 0.00000 0.00135 0.00110 2.81704 R10 2.08640 -0.00042 0.00000 -0.00166 -0.00166 2.08475 R11 4.01142 -0.00124 0.00000 0.03436 0.03444 4.04586 R12 2.87557 -0.00450 0.00000 -0.00151 -0.00182 2.87376 R13 2.12833 -0.00048 0.00000 -0.00269 -0.00269 2.12564 R14 2.12335 0.00049 0.00000 0.00233 0.00233 2.12567 R15 2.12140 0.00235 0.00000 0.00551 0.00551 2.12691 R16 2.12639 0.00079 0.00000 -0.00168 -0.00193 2.12446 R17 4.27431 0.00302 0.00000 0.14928 0.14933 4.42364 R18 2.68325 -0.01059 0.00000 -0.02108 -0.02100 2.66224 R19 2.67719 -0.01139 0.00000 -0.01581 -0.01567 2.66152 R20 2.72332 -0.02220 0.00000 -0.06199 -0.06193 2.66139 R21 2.07179 -0.00355 0.00000 -0.00705 -0.00705 2.06475 R22 2.82794 -0.00975 0.00000 -0.01502 -0.01499 2.81295 R23 2.06928 -0.00270 0.00000 -0.00574 -0.00574 2.06354 R24 2.82266 -0.00658 0.00000 -0.01174 -0.01155 2.81111 R25 2.30399 0.00051 0.00000 0.00275 0.00275 2.30674 R26 2.31290 -0.01036 0.00000 -0.00837 -0.00837 2.30453 A1 2.09758 0.00047 0.00000 -0.00052 -0.00075 2.09684 A2 2.06086 0.00069 0.00000 0.02800 0.02710 2.08796 A3 1.62606 -0.00027 0.00000 -0.00336 -0.00326 1.62279 A4 2.02209 -0.00092 0.00000 0.00224 0.00129 2.02338 A5 1.69882 0.00121 0.00000 0.00599 0.00585 1.70468 A6 1.81545 -0.00140 0.00000 -0.06604 -0.06572 1.74974 A7 2.06616 0.00026 0.00000 0.00025 0.00042 2.06657 A8 2.09910 0.00069 0.00000 0.00743 0.00736 2.10646 A9 2.10647 -0.00107 0.00000 -0.00781 -0.00792 2.09855 A10 2.05430 0.00077 0.00000 0.00525 0.00503 2.05933 A11 2.10592 -0.00143 0.00000 -0.00515 -0.00546 2.10047 A12 2.09922 0.00072 0.00000 0.00828 0.00803 2.10725 A13 2.09121 0.00108 0.00000 0.00033 0.00035 2.09156 A14 2.08469 0.00011 0.00000 0.01189 0.01187 2.09656 A15 1.59776 -0.00087 0.00000 0.00727 0.00725 1.60500 A16 2.01216 -0.00124 0.00000 0.00246 0.00189 2.01405 A17 1.76803 0.00058 0.00000 -0.01042 -0.01044 1.75759 A18 1.75886 0.00052 0.00000 -0.02890 -0.02884 1.73002 A19 1.98341 -0.00273 0.00000 -0.00135 -0.00129 1.98212 A20 1.90457 0.00146 0.00000 0.01137 0.01129 1.91586 A21 1.88344 0.00103 0.00000 -0.00251 -0.00255 1.88089 A22 1.90403 0.00021 0.00000 0.00657 0.00650 1.91054 A23 1.92145 0.00098 0.00000 -0.00791 -0.00797 1.91349 A24 1.86305 -0.00084 0.00000 -0.00650 -0.00646 1.85659 A25 1.98714 -0.00130 0.00000 -0.00507 -0.00502 1.98212 A26 1.89753 -0.00009 0.00000 -0.01571 -0.01571 1.88182 A27 1.93449 -0.00080 0.00000 -0.02046 -0.02040 1.91409 A28 1.92532 0.00048 0.00000 -0.01206 -0.01260 1.91271 A29 1.89956 0.00030 0.00000 0.01273 0.01241 1.91197 A30 1.81183 0.00169 0.00000 0.04481 0.04495 1.85678 A31 1.90145 -0.00166 0.00000 0.00631 0.00590 1.90736 A32 1.89608 -0.00633 0.00000 -0.01589 -0.01667 1.87940 A33 1.87330 0.00150 0.00000 0.00606 0.00601 1.87932 A34 1.57655 0.00000 0.00000 0.00014 0.00008 1.57664 A35 1.70239 0.00066 0.00000 0.01415 0.01417 1.71656 A36 2.21020 -0.00168 0.00000 -0.01469 -0.01457 2.19564 A37 1.86170 0.00008 0.00000 0.00498 0.00461 1.86631 A38 2.10633 0.00064 0.00000 0.00067 0.00074 2.10707 A39 1.87144 0.00094 0.00000 0.00030 0.00011 1.87155 A40 1.56548 -0.00016 0.00000 -0.02009 -0.02027 1.54520 A41 1.74707 0.00143 0.00000 0.02385 0.02402 1.77110 A42 2.20961 -0.00103 0.00000 -0.00450 -0.00443 2.20518 A43 1.86449 -0.00037 0.00000 0.00148 0.00122 1.86571 A44 2.09002 0.00037 0.00000 0.00303 0.00324 2.09326 A45 1.55595 0.00121 0.00000 0.02864 0.02894 1.58488 A46 1.63960 0.00049 0.00000 -0.03574 -0.03555 1.60405 A47 1.53749 -0.00114 0.00000 0.00914 0.00893 1.54642 A48 1.89622 0.00269 0.00000 0.00955 0.00941 1.90562 A49 2.02878 -0.00227 0.00000 -0.00620 -0.00606 2.02272 A50 2.35786 -0.00044 0.00000 -0.00325 -0.00326 2.35460 A51 1.89460 0.00406 0.00000 0.00984 0.00926 1.90386 A52 2.03848 -0.00385 0.00000 -0.01252 -0.01238 2.02610 A53 2.35011 -0.00021 0.00000 0.00268 0.00283 2.35294 D1 0.56712 0.00211 0.00000 0.00870 0.00860 0.57572 D2 -2.73541 0.00115 0.00000 0.00708 0.00684 -2.72857 D3 -3.06494 0.00240 0.00000 0.07571 0.07637 -2.98857 D4 -0.08428 0.00144 0.00000 0.07409 0.07461 -0.00967 D5 -1.18477 0.00078 0.00000 0.00381 0.00385 -1.18092 D6 1.79589 -0.00018 0.00000 0.00219 0.00209 1.79798 D7 -0.53482 -0.00128 0.00000 -0.01537 -0.01539 -0.55020 D8 1.61908 -0.00164 0.00000 -0.04637 -0.04641 1.57267 D9 -2.68325 -0.00009 0.00000 -0.01255 -0.01245 -2.69569 D10 3.08684 -0.00199 0.00000 -0.08792 -0.08776 2.99908 D11 -1.04245 -0.00234 0.00000 -0.11892 -0.11878 -1.16123 D12 0.93841 -0.00079 0.00000 -0.08510 -0.08481 0.85359 D13 1.17573 -0.00077 0.00000 -0.01580 -0.01584 1.15988 D14 -2.95356 -0.00112 0.00000 -0.04681 -0.04686 -3.00043 D15 -0.97270 0.00043 0.00000 -0.01299 -0.01290 -0.98561 D16 0.94591 -0.00022 0.00000 0.01418 0.01412 0.96004 D17 -1.29695 0.00073 0.00000 0.02682 0.02659 -1.27036 D18 2.88828 0.00025 0.00000 0.02549 0.02532 2.91360 D19 -1.16566 -0.00082 0.00000 0.01448 0.01466 -1.15100 D20 2.87466 0.00013 0.00000 0.02712 0.02713 2.90178 D21 0.77670 -0.00035 0.00000 0.02578 0.02586 0.80257 D22 3.03995 0.00013 0.00000 0.02881 0.02902 3.06896 D23 0.79708 0.00108 0.00000 0.04145 0.04148 0.83857 D24 -1.30087 0.00059 0.00000 0.04012 0.04022 -1.26065 D25 0.01191 -0.00048 0.00000 -0.00122 -0.00112 0.01079 D26 2.92176 -0.00008 0.00000 0.04017 0.03998 2.96173 D27 -2.96805 0.00032 0.00000 -0.00105 -0.00082 -2.96887 D28 -0.05820 0.00071 0.00000 0.04034 0.04028 -0.01792 D29 -0.59938 -0.00191 0.00000 0.00354 0.00351 -0.59587 D30 3.01808 -0.00147 0.00000 -0.03154 -0.03164 2.98644 D31 1.21522 -0.00158 0.00000 -0.00420 -0.00427 1.21095 D32 2.77302 -0.00201 0.00000 -0.03582 -0.03589 2.73714 D33 0.10730 -0.00156 0.00000 -0.07090 -0.07103 0.03627 D34 -1.69556 -0.00167 0.00000 -0.04356 -0.04366 -1.73923 D35 0.58495 0.00106 0.00000 -0.01414 -0.01417 0.57078 D36 2.71400 0.00054 0.00000 0.00173 0.00173 2.71574 D37 -1.55105 0.00087 0.00000 -0.00133 -0.00137 -1.55242 D38 -3.01361 0.00096 0.00000 0.02206 0.02204 -2.99157 D39 -0.88455 0.00043 0.00000 0.03793 0.03794 -0.84661 D40 1.13358 0.00076 0.00000 0.03486 0.03484 1.16842 D41 -1.13259 0.00143 0.00000 -0.01652 -0.01651 -1.14910 D42 0.99647 0.00091 0.00000 -0.00065 -0.00061 0.99586 D43 3.01460 0.00124 0.00000 -0.00372 -0.00371 3.01089 D44 -1.13413 0.00098 0.00000 0.02205 0.02205 -1.11208 D45 1.11425 -0.00045 0.00000 0.00781 0.00791 1.12215 D46 -3.05652 0.00026 0.00000 0.00974 0.00995 -3.04657 D47 0.97493 0.00196 0.00000 0.02263 0.02260 0.99753 D48 -3.05988 0.00053 0.00000 0.00839 0.00846 -3.05142 D49 -0.94746 0.00124 0.00000 0.01032 0.01050 -0.93696 D50 3.04806 0.00100 0.00000 0.01224 0.01230 3.06036 D51 -0.98675 -0.00043 0.00000 -0.00199 -0.00185 -0.98860 D52 1.12567 0.00027 0.00000 -0.00007 0.00020 1.12587 D53 -0.02655 0.00007 0.00000 0.01690 0.01702 -0.00953 D54 -2.16526 0.00076 0.00000 0.05031 0.05017 -2.11509 D55 2.14082 -0.00168 0.00000 -0.00366 -0.00370 2.13712 D56 -2.15591 -0.00010 0.00000 -0.00162 -0.00151 -2.15742 D57 1.98857 0.00059 0.00000 0.03178 0.03164 2.02021 D58 0.01147 -0.00185 0.00000 -0.02219 -0.02223 -0.01076 D59 2.08832 0.00023 0.00000 0.00692 0.00707 2.09539 D60 -0.05040 0.00092 0.00000 0.04033 0.04023 -0.01017 D61 -2.02749 -0.00152 0.00000 -0.01364 -0.01365 -2.04114 D62 0.78420 -0.00084 0.00000 0.01388 0.01374 0.79794 D63 -1.41401 0.00117 0.00000 0.02549 0.02552 -1.38849 D64 2.81863 -0.00038 0.00000 0.01061 0.01000 2.82863 D65 1.75166 0.00182 0.00000 0.00177 0.00097 1.75263 D66 -0.14432 -0.00097 0.00000 -0.00947 -0.00940 -0.15371 D67 -2.50186 -0.00047 0.00000 -0.00601 -0.00616 -2.50802 D68 -1.75241 -0.00041 0.00000 0.07374 0.07311 -1.67930 D69 -0.11401 0.00054 0.00000 0.04575 0.04562 -0.06839 D70 3.00444 0.00019 0.00000 0.04916 0.04891 3.05334 D71 0.14889 -0.00101 0.00000 -0.06370 -0.06340 0.08549 D72 -2.99255 0.00015 0.00000 -0.04198 -0.04158 -3.03414 D73 0.10576 -0.00037 0.00000 -0.02053 -0.02040 0.08536 D74 1.90179 -0.00031 0.00000 -0.04937 -0.04940 1.85238 D75 -1.75465 -0.00221 0.00000 -0.04807 -0.04801 -1.80267 D76 -1.70698 -0.00079 0.00000 -0.01841 -0.01816 -1.72514 D77 0.08905 -0.00073 0.00000 -0.04724 -0.04716 0.04189 D78 2.71579 -0.00263 0.00000 -0.04594 -0.04577 2.67002 D79 1.91575 0.00097 0.00000 -0.00045 -0.00033 1.91542 D80 -2.57140 0.00103 0.00000 -0.02929 -0.02934 -2.60074 D81 0.05534 -0.00087 0.00000 -0.02799 -0.02795 0.02740 D82 1.80544 0.00251 0.00000 0.06841 0.06890 1.87434 D83 -1.33634 0.00106 0.00000 0.04116 0.04128 -1.29506 D84 -0.12647 0.00063 0.00000 0.05539 0.05585 -0.07063 D85 3.01493 -0.00082 0.00000 0.02815 0.02823 3.04316 D86 -2.82155 0.00303 0.00000 0.07728 0.07776 -2.74379 D87 0.31985 0.00158 0.00000 0.05004 0.05015 0.37000 D88 -1.91446 -0.00105 0.00000 -0.01913 -0.01931 -1.93377 D89 1.25655 -0.00058 0.00000 -0.02348 -0.02350 1.23305 D90 1.61167 0.00207 0.00000 0.00999 0.00985 1.62152 D91 0.03333 0.00043 0.00000 -0.00891 -0.00911 0.02422 D92 -3.07885 0.00090 0.00000 -0.01325 -0.01329 -3.09214 D93 -2.00264 -0.00015 0.00000 0.00857 0.00848 -1.99416 D94 2.70220 -0.00179 0.00000 -0.01033 -0.01047 2.69173 D95 -0.40998 -0.00132 0.00000 -0.01467 -0.01466 -0.42464 Item Value Threshold Converged? Maximum Force 0.022199 0.000450 NO RMS Force 0.003070 0.000300 NO Maximum Displacement 0.138244 0.001800 NO RMS Displacement 0.027798 0.001200 NO Predicted change in Energy=-3.459395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629376 -4.590598 3.237680 2 6 0 -1.331320 -5.794161 3.233437 3 6 0 -2.637172 -5.798377 2.746460 4 6 0 -3.164789 -4.595247 2.276952 5 6 0 -2.773286 -3.310835 2.924435 6 6 0 -1.348590 -3.307519 3.456263 7 1 0 0.446010 -4.587717 3.479814 8 1 0 -0.821890 -6.741712 3.460150 9 1 0 -3.161039 -6.748687 2.569653 10 1 0 -4.134525 -4.583708 1.751089 11 1 0 -2.903863 -2.462776 2.197099 12 1 0 -1.359376 -3.102904 4.562965 13 1 0 -0.772632 -2.465612 2.983689 14 1 0 -3.492101 -3.118620 3.768037 15 8 0 -1.154426 -2.369501 0.262956 16 6 0 -1.858727 -4.599612 0.580497 17 6 0 -0.537158 -4.505335 1.058002 18 1 0 -2.339404 -5.506005 0.204715 19 1 0 0.199973 -5.310496 1.085681 20 6 0 -0.095943 -3.102299 0.835087 21 8 0 0.943409 -2.487249 1.012582 22 6 0 -2.216597 -3.264239 0.028692 23 8 0 -3.175483 -2.812218 -0.574141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393309 0.000000 3 C 2.394008 1.393705 0.000000 4 C 2.711335 2.390369 1.395112 0.000000 5 C 2.516400 2.888193 2.497612 1.490713 0.000000 6 C 1.487057 2.496665 2.892859 2.519443 1.520727 7 H 1.102312 2.162201 3.392568 3.805891 3.507527 8 H 2.171139 1.099440 2.166675 3.390640 3.983196 9 H 3.393071 2.167856 1.099449 2.173244 3.477794 10 H 3.807370 3.394187 2.169850 1.103201 2.202252 11 H 3.283859 3.826881 3.391040 2.149858 1.124843 12 H 2.121913 3.001882 3.492567 3.272990 2.174204 13 H 2.144901 3.384339 3.826239 3.279823 2.172678 14 H 3.262390 3.480415 2.992594 2.123887 1.124858 15 O 3.749391 4.536887 4.485924 3.612711 3.254272 16 C 2.927799 2.956890 2.595074 2.140976 2.826908 17 C 2.183294 2.650337 2.988797 2.897993 3.148122 18 H 3.600145 3.205062 2.575775 2.409337 3.521917 19 H 2.416024 2.681724 3.323493 3.640374 4.027397 20 C 2.876115 3.811085 4.168936 3.704819 3.402503 21 O 3.442207 4.587185 5.175950 4.787440 4.259965 22 C 3.817866 4.177872 3.739652 2.779447 2.949135 23 O 4.916836 5.175961 4.498146 3.362743 3.556742 6 7 8 9 10 6 C 0.000000 7 H 2.204553 0.000000 8 H 3.474350 2.499530 0.000000 9 H 3.989071 4.302207 2.502929 0.000000 10 H 3.506808 4.895897 4.307135 2.510947 0.000000 11 H 2.172086 4.169219 4.923332 4.309753 2.492349 12 H 1.125511 2.576297 3.840054 4.528910 4.219109 13 H 1.124216 2.496910 4.302844 4.921448 4.160283 14 H 2.174287 4.213079 4.511276 3.837071 2.574349 15 O 3.333884 4.222565 5.426679 5.340844 3.999780 16 C 3.193708 3.703781 3.735776 3.204884 2.559257 17 C 2.800864 2.615068 3.294354 3.768616 3.664363 18 H 4.048162 4.396369 3.798378 2.795044 2.542511 19 H 3.468374 2.512930 2.954773 3.945499 4.445093 20 C 2.912354 3.081357 4.545688 5.069485 4.398156 21 O 3.449301 3.278202 5.216064 6.118073 5.543099 22 C 3.536036 4.555361 5.080642 4.414729 2.895876 23 O 4.452754 5.718581 6.103755 5.037801 3.076464 11 12 13 14 15 11 H 0.000000 12 H 2.896986 0.000000 13 H 2.271756 1.801255 0.000000 14 H 1.801111 2.276109 2.904673 0.000000 15 O 2.609624 4.366916 2.749071 4.279193 0.000000 16 C 2.876070 4.283636 3.392475 3.875779 2.360141 17 C 3.327293 3.863628 2.814994 4.242517 2.361123 18 H 3.680958 5.072445 4.406979 4.441349 3.353390 19 H 4.356438 4.404150 3.555526 5.062683 3.340767 20 C 3.185668 3.936158 2.340891 4.487354 1.408798 21 O 4.025566 4.276338 2.613528 5.259744 2.230855 22 C 2.411776 4.617411 3.384501 3.953582 1.408418 23 O 2.806360 5.456428 4.307201 4.364475 2.231905 16 17 18 19 20 16 C 0.000000 17 C 1.408347 0.000000 18 H 1.092617 2.231038 0.000000 19 H 2.235802 1.091977 2.694951 0.000000 20 C 2.326837 1.487573 3.347879 2.241986 0.000000 21 O 3.535638 2.503361 4.532372 2.920405 1.220673 22 C 1.488550 2.328156 2.252017 3.338293 2.274570 23 O 2.502362 3.534302 2.926113 4.515541 3.399065 21 22 23 21 O 0.000000 22 C 3.399616 0.000000 23 O 4.425897 1.219506 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475466 -1.320325 0.043207 2 6 0 -2.350944 -0.538584 -0.707613 3 6 0 -2.254752 0.848104 -0.606335 4 6 0 -1.274894 1.376820 0.234304 5 6 0 -0.908185 0.659796 1.488746 6 6 0 -1.014318 -0.853141 1.377531 7 1 0 -1.433331 -2.408514 -0.127559 8 1 0 -2.993355 -0.994475 -1.474581 9 1 0 -2.806771 1.495561 -1.302655 10 1 0 -1.068754 2.460587 0.231254 11 1 0 0.136797 0.940682 1.795972 12 1 0 -1.739944 -1.238119 2.146967 13 1 0 -0.019827 -1.318714 1.618552 14 1 0 -1.588520 1.027397 2.305642 15 8 0 2.042359 -0.051830 0.314793 16 6 0 0.296165 0.728792 -1.067851 17 6 0 0.265253 -0.678648 -1.107844 18 1 0 -0.067692 1.398584 -1.850665 19 1 0 -0.090368 -1.294913 -1.936194 20 6 0 1.381169 -1.160180 -0.250097 21 8 0 1.837212 -2.255687 0.036143 22 6 0 1.455063 1.112938 -0.216282 23 8 0 1.990081 2.167328 0.082399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2257107 0.8812028 0.6757758 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9840968886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.008576 0.005592 -0.009816 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495726831388E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 0.000404445 -0.000913256 0.000230339 2 6 0.001381288 -0.001545420 0.001403719 3 6 -0.000659256 -0.001048991 -0.000858427 4 6 -0.002574002 0.000533855 0.001492271 5 6 -0.000065447 0.000381895 -0.001352076 6 6 -0.000064405 0.001440776 0.000351313 7 1 0.000517550 0.000851224 -0.002006929 8 1 0.000277763 -0.000130269 0.000291990 9 1 -0.000718105 -0.000016270 0.000859466 10 1 0.000681103 -0.000017964 -0.001005590 11 1 -0.000663035 0.000340943 0.000439399 12 1 -0.000362233 -0.000289791 0.000103549 13 1 0.000186528 0.001318011 0.001664443 14 1 0.000038960 -0.000422741 0.000424101 15 8 0.000388875 0.000110181 -0.001979825 16 6 -0.003135555 0.000138145 -0.001225453 17 6 0.004023864 -0.000700323 0.002678245 18 1 0.000256309 0.000051353 -0.001711976 19 1 -0.000117519 -0.000724496 0.000139166 20 6 0.002574096 0.000080186 -0.000627658 21 8 0.000228640 0.000124562 0.001024150 22 6 -0.000072597 -0.000394264 -0.000503478 23 8 -0.002527267 0.000832654 0.000169260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004023864 RMS 0.001174791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004555391 RMS 0.000653686 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 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 --- -0.07202 0.00152 0.00640 0.01395 0.01877 Eigenvalues --- 0.01982 0.02156 0.02347 0.02709 0.03059 Eigenvalues --- 0.03309 0.03392 0.03644 0.03887 0.04254 Eigenvalues --- 0.04456 0.05076 0.05613 0.06268 0.06497 Eigenvalues --- 0.06918 0.07139 0.07382 0.07631 0.07774 Eigenvalues --- 0.08738 0.10210 0.10311 0.11169 0.12339 Eigenvalues --- 0.13489 0.14668 0.15616 0.15974 0.17091 Eigenvalues --- 0.18522 0.19128 0.21647 0.22924 0.25029 Eigenvalues --- 0.25894 0.27123 0.28529 0.31052 0.31292 Eigenvalues --- 0.31408 0.31428 0.32333 0.32673 0.32754 Eigenvalues --- 0.33007 0.33059 0.34078 0.34165 0.35761 Eigenvalues --- 0.36056 0.38622 0.43082 0.48433 0.53060 Eigenvalues --- 0.58576 0.96990 0.996471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D87 D7 1 0.48183 0.46201 0.23526 -0.18390 0.15859 D94 R7 R1 D1 D80 1 0.15002 -0.14711 -0.14567 -0.14162 -0.13882 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06248 -0.14567 -0.00043 -0.07202 2 R2 0.00928 -0.01447 0.00072 0.00152 3 R3 0.00752 0.00075 0.00316 0.00640 4 R4 -0.17309 0.48183 -0.00017 0.01395 5 R5 -0.03583 0.09722 -0.00081 0.01877 6 R6 -0.00289 0.00041 -0.00023 0.01982 7 R7 0.05904 -0.14711 -0.00044 0.02156 8 R8 -0.00289 -0.00222 -0.00041 0.02347 9 R9 0.02404 -0.01459 0.00008 0.02709 10 R10 0.00727 -0.00250 0.00030 0.03059 11 R11 -0.16563 0.46201 0.00021 0.03309 12 R12 0.00449 0.03098 -0.00004 0.03392 13 R13 -0.00166 -0.00328 0.00029 0.03644 14 R14 -0.00280 0.00418 0.00014 0.03887 15 R15 -0.00248 0.01314 0.00017 0.04254 16 R16 -0.00962 -0.02220 0.00021 0.04456 17 R17 0.45035 0.23526 0.00030 0.05076 18 R18 -0.00530 0.01013 -0.00049 0.05613 19 R19 -0.00275 0.03033 -0.00024 0.06268 20 R20 0.06415 -0.12604 0.00003 0.06497 21 R21 0.01319 -0.01169 0.00033 0.06918 22 R22 0.01141 0.03473 0.00065 0.07139 23 R23 0.01334 -0.00884 0.00026 0.07382 24 R24 0.02026 0.01840 0.00034 0.07631 25 R25 0.00046 0.02708 0.00019 0.07774 26 R26 0.00074 0.00517 0.00020 0.08738 27 A1 -0.04911 0.01905 0.00008 0.10210 28 A2 -0.00874 0.01489 0.00106 0.10311 29 A3 0.07846 -0.10014 -0.00005 0.11169 30 A4 -0.00477 0.03309 -0.00038 0.12339 31 A5 0.06515 -0.03549 -0.00092 0.13489 32 A6 0.00717 -0.02735 -0.00009 0.14668 33 A7 -0.01631 0.03487 -0.00021 0.15616 34 A8 -0.00907 -0.01064 -0.00048 0.15974 35 A9 0.03049 -0.02286 0.00055 0.17091 36 A10 -0.01697 0.02962 -0.00011 0.18522 37 A11 0.02844 -0.02239 0.00086 0.19128 38 A12 -0.00699 -0.00378 0.00061 0.21647 39 A13 -0.04650 0.01824 -0.00101 0.22924 40 A14 -0.01862 0.00481 0.00061 0.25029 41 A15 0.08982 -0.07309 0.00248 0.25894 42 A16 -0.00486 0.03175 0.00078 0.27123 43 A17 0.04492 -0.01899 -0.00072 0.28529 44 A18 0.02780 -0.03704 -0.00065 0.31052 45 A19 -0.01743 0.01297 0.00025 0.31292 46 A20 -0.00404 0.00333 0.00008 0.31408 47 A21 0.00938 -0.00757 -0.00018 0.31428 48 A22 0.00763 0.00757 -0.00052 0.32333 49 A23 0.00131 -0.01064 0.00005 0.32673 50 A24 0.00453 -0.00731 -0.00049 0.32754 51 A25 -0.01078 0.02147 -0.00006 0.33007 52 A26 -0.00216 -0.02293 0.00010 0.33059 53 A27 -0.01305 0.01121 0.00007 0.34078 54 A28 0.00156 -0.02467 -0.00007 0.34165 55 A29 0.01953 0.01858 -0.00049 0.35761 56 A30 0.00557 -0.00626 0.00034 0.36056 57 A31 -0.06488 0.02484 -0.00042 0.38622 58 A32 0.00528 -0.00063 0.00005 0.43082 59 A33 -0.00223 -0.02393 0.00284 0.48433 60 A34 0.08626 -0.06921 0.00148 0.53060 61 A35 0.09813 -0.02053 0.00544 0.58576 62 A36 -0.05295 0.03458 0.00252 0.96990 63 A37 -0.00576 0.01677 0.00091 0.99647 64 A38 -0.03354 0.00765 0.000001000.00000 65 A39 -0.00185 0.01225 0.000001000.00000 66 A40 0.08226 -0.08344 0.000001000.00000 67 A41 0.10526 -0.06160 0.000001000.00000 68 A42 -0.04927 0.02707 0.000001000.00000 69 A43 -0.02073 0.03613 0.000001000.00000 70 A44 -0.02486 0.00497 0.000001000.00000 71 A45 0.08890 -0.03015 0.000001000.00000 72 A46 -0.11532 0.01708 0.000001000.00000 73 A47 0.04872 -0.01720 0.000001000.00000 74 A48 0.01457 -0.02671 0.000001000.00000 75 A49 -0.00919 0.00302 0.000001000.00000 76 A50 -0.00554 0.02432 0.000001000.00000 77 A51 0.00894 -0.02763 0.000001000.00000 78 A52 -0.00391 0.01746 0.000001000.00000 79 A53 -0.00527 0.00914 0.000001000.00000 80 D1 0.14102 -0.14162 0.000001000.00000 81 D2 0.17948 -0.13417 0.000001000.00000 82 D3 -0.02780 0.04578 0.000001000.00000 83 D4 0.01066 0.05323 0.000001000.00000 84 D5 0.02579 -0.04313 0.000001000.00000 85 D6 0.06425 -0.03568 0.000001000.00000 86 D7 -0.16738 0.15859 0.000001000.00000 87 D8 -0.17389 0.12490 0.000001000.00000 88 D9 -0.17534 0.11080 0.000001000.00000 89 D10 -0.00413 -0.01805 0.000001000.00000 90 D11 -0.01065 -0.05174 0.000001000.00000 91 D12 -0.01209 -0.06584 0.000001000.00000 92 D13 -0.04631 0.02343 0.000001000.00000 93 D14 -0.05283 -0.01026 0.000001000.00000 94 D15 -0.05427 -0.02436 0.000001000.00000 95 D16 -0.00885 0.01635 0.000001000.00000 96 D17 0.01347 0.01600 0.000001000.00000 97 D18 0.01147 0.03475 0.000001000.00000 98 D19 0.01720 0.02082 0.000001000.00000 99 D20 0.03953 0.02046 0.000001000.00000 100 D21 0.03752 0.03921 0.000001000.00000 101 D22 0.00231 0.00287 0.000001000.00000 102 D23 0.02464 0.00252 0.000001000.00000 103 D24 0.02264 0.02127 0.000001000.00000 104 D25 0.02506 -0.00081 0.000001000.00000 105 D26 0.05031 0.01904 0.000001000.00000 106 D27 -0.00944 -0.00937 0.000001000.00000 107 D28 0.01581 0.01048 0.000001000.00000 108 D29 -0.15804 0.12197 0.000001000.00000 109 D30 0.02340 -0.02702 0.000001000.00000 110 D31 -0.06000 0.05928 0.000001000.00000 111 D32 -0.18743 0.10414 0.000001000.00000 112 D33 -0.00598 -0.04485 0.000001000.00000 113 D34 -0.08939 0.04144 0.000001000.00000 114 D35 0.11892 -0.10297 0.000001000.00000 115 D36 0.11343 -0.08140 0.000001000.00000 116 D37 0.12184 -0.09248 0.000001000.00000 117 D38 -0.05703 0.03289 0.000001000.00000 118 D39 -0.06252 0.05446 0.000001000.00000 119 D40 -0.05411 0.04338 0.000001000.00000 120 D41 -0.00201 -0.00981 0.000001000.00000 121 D42 -0.00750 0.01176 0.000001000.00000 122 D43 0.00091 0.00068 0.000001000.00000 123 D44 0.02054 0.01547 0.000001000.00000 124 D45 -0.00195 0.01838 0.000001000.00000 125 D46 -0.01153 0.01207 0.000001000.00000 126 D47 0.00117 0.01375 0.000001000.00000 127 D48 -0.02133 0.01666 0.000001000.00000 128 D49 -0.03091 0.01035 0.000001000.00000 129 D50 0.01713 0.03078 0.000001000.00000 130 D51 -0.00537 0.03369 0.000001000.00000 131 D52 -0.01495 0.02738 0.000001000.00000 132 D53 0.03762 -0.03308 0.000001000.00000 133 D54 0.04651 -0.00043 0.000001000.00000 134 D55 0.02770 0.01060 0.000001000.00000 135 D56 0.04945 -0.05224 0.000001000.00000 136 D57 0.05834 -0.01959 0.000001000.00000 137 D58 0.03952 -0.00856 0.000001000.00000 138 D59 0.03887 -0.04170 0.000001000.00000 139 D60 0.04775 -0.00904 0.000001000.00000 140 D61 0.02894 0.00198 0.000001000.00000 141 D62 -0.00075 0.04443 0.000001000.00000 142 D63 0.00841 -0.00325 0.000001000.00000 143 D64 -0.00685 0.01972 0.000001000.00000 144 D65 -0.02643 0.01221 0.000001000.00000 145 D66 -0.04152 0.03970 0.000001000.00000 146 D67 -0.03723 0.01578 0.000001000.00000 147 D68 0.11156 -0.03120 0.000001000.00000 148 D69 0.02083 -0.02438 0.000001000.00000 149 D70 0.01430 0.00253 0.000001000.00000 150 D71 -0.02497 0.02209 0.000001000.00000 151 D72 -0.01582 0.06116 0.000001000.00000 152 D73 -0.00482 -0.02500 0.000001000.00000 153 D74 0.07988 -0.11309 0.000001000.00000 154 D75 -0.11402 0.02396 0.000001000.00000 155 D76 -0.09120 0.06938 0.000001000.00000 156 D77 -0.00650 -0.01870 0.000001000.00000 157 D78 -0.20040 0.11835 0.000001000.00000 158 D79 0.10213 -0.05074 0.000001000.00000 159 D80 0.18683 -0.13882 0.000001000.00000 160 D81 -0.00707 -0.00177 0.000001000.00000 161 D82 0.05395 -0.04169 0.000001000.00000 162 D83 0.04246 -0.09118 0.000001000.00000 163 D84 0.02020 -0.01257 0.000001000.00000 164 D85 0.00871 -0.06205 0.000001000.00000 165 D86 0.20895 -0.13442 0.000001000.00000 166 D87 0.19745 -0.18390 0.000001000.00000 167 D88 -0.04265 0.01599 0.000001000.00000 168 D89 -0.03439 -0.01762 0.000001000.00000 169 D90 0.04604 -0.01056 0.000001000.00000 170 D91 -0.00855 0.01656 0.000001000.00000 171 D92 -0.00028 -0.01705 0.000001000.00000 172 D93 -0.14166 0.12290 0.000001000.00000 173 D94 -0.19624 0.15002 0.000001000.00000 174 D95 -0.18798 0.11641 0.000001000.00000 RFO step: Lambda0=2.512012310D-06 Lambda=-1.63265838D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02842237 RMS(Int)= 0.00078589 Iteration 2 RMS(Cart)= 0.00089371 RMS(Int)= 0.00021132 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00021132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 0.00147 0.00000 -0.00084 -0.00069 2.63228 R2 2.81013 0.00191 0.00000 0.02040 0.02018 2.83031 R3 2.08307 0.00007 0.00000 -0.00084 -0.00084 2.08223 R4 4.12583 -0.00044 0.00000 0.02065 0.02062 4.14645 R5 2.63372 0.00221 0.00000 0.01485 0.01507 2.64879 R6 2.07764 0.00030 0.00000 0.00149 0.00149 2.07913 R7 2.63638 0.00162 0.00000 0.00480 0.00486 2.64124 R8 2.07766 0.00022 0.00000 0.00112 0.00112 2.07877 R9 2.81704 0.00061 0.00000 0.00268 0.00248 2.81952 R10 2.08475 -0.00012 0.00000 -0.00162 -0.00162 2.08313 R11 4.04586 0.00173 0.00000 0.00796 0.00789 4.05375 R12 2.87376 0.00121 0.00000 0.00823 0.00808 2.88184 R13 2.12564 0.00005 0.00000 -0.00009 -0.00009 2.12555 R14 2.12567 0.00022 0.00000 0.00327 0.00327 2.12894 R15 2.12691 0.00005 0.00000 0.00040 0.00040 2.12731 R16 2.12446 0.00069 0.00000 -0.00671 -0.00668 2.11778 R17 4.42364 0.00120 0.00000 0.16315 0.16332 4.58697 R18 2.66224 0.00209 0.00000 0.00523 0.00528 2.66752 R19 2.66152 0.00165 0.00000 0.00783 0.00795 2.66948 R20 2.66139 0.00456 0.00000 0.01625 0.01607 2.67746 R21 2.06475 0.00043 0.00000 0.00222 0.00222 2.06697 R22 2.81295 0.00075 0.00000 0.00132 0.00135 2.81430 R23 2.06354 0.00046 0.00000 0.00123 0.00123 2.06477 R24 2.81111 0.00093 0.00000 0.00640 0.00638 2.81749 R25 2.30674 0.00041 0.00000 0.00098 0.00098 2.30772 R26 2.30453 0.00221 0.00000 0.00430 0.00430 2.30883 A1 2.09684 -0.00010 0.00000 -0.00559 -0.00584 2.09099 A2 2.08796 0.00016 0.00000 0.02105 0.02043 2.10839 A3 1.62279 0.00050 0.00000 0.00678 0.00687 1.62966 A4 2.02338 0.00000 0.00000 0.00750 0.00672 2.03010 A5 1.70468 0.00020 0.00000 0.00843 0.00822 1.71289 A6 1.74974 -0.00086 0.00000 -0.07240 -0.07201 1.67772 A7 2.06657 -0.00029 0.00000 -0.00631 -0.00640 2.06017 A8 2.10646 -0.00005 0.00000 0.00284 0.00288 2.10935 A9 2.09855 0.00034 0.00000 0.00317 0.00319 2.10174 A10 2.05933 0.00002 0.00000 0.00456 0.00435 2.06368 A11 2.10047 0.00017 0.00000 0.00001 0.00006 2.10053 A12 2.10725 -0.00014 0.00000 -0.00210 -0.00204 2.10520 A13 2.09156 -0.00023 0.00000 -0.00209 -0.00214 2.08942 A14 2.09656 0.00012 0.00000 0.00924 0.00946 2.10602 A15 1.60500 0.00030 0.00000 0.01928 0.01938 1.62439 A16 2.01405 0.00012 0.00000 0.00308 0.00263 2.01668 A17 1.75759 -0.00003 0.00000 -0.01185 -0.01211 1.74548 A18 1.73002 -0.00031 0.00000 -0.03211 -0.03206 1.69795 A19 1.98212 0.00055 0.00000 -0.00026 -0.00049 1.98163 A20 1.91586 0.00005 0.00000 0.00722 0.00713 1.92299 A21 1.88089 -0.00039 0.00000 -0.00849 -0.00845 1.87244 A22 1.91054 -0.00007 0.00000 0.01355 0.01359 1.92413 A23 1.91349 -0.00017 0.00000 -0.01126 -0.01130 1.90219 A24 1.85659 0.00000 0.00000 -0.00131 -0.00125 1.85534 A25 1.98212 -0.00023 0.00000 -0.00129 -0.00138 1.98074 A26 1.88182 0.00006 0.00000 -0.00465 -0.00451 1.87731 A27 1.91409 0.00002 0.00000 -0.01518 -0.01523 1.89885 A28 1.91271 -0.00004 0.00000 -0.01309 -0.01330 1.89941 A29 1.91197 0.00036 0.00000 0.01408 0.01411 1.92607 A30 1.85678 -0.00017 0.00000 0.02132 0.02141 1.87819 A31 1.90736 -0.00036 0.00000 -0.01411 -0.01447 1.89289 A32 1.87940 0.00127 0.00000 0.01432 0.01336 1.89277 A33 1.87932 -0.00071 0.00000 0.00199 0.00196 1.88127 A34 1.57664 0.00052 0.00000 0.00593 0.00602 1.58265 A35 1.71656 0.00009 0.00000 0.00620 0.00629 1.72285 A36 2.19564 0.00008 0.00000 -0.00291 -0.00294 2.19269 A37 1.86631 0.00034 0.00000 0.00467 0.00434 1.87065 A38 2.10707 -0.00041 0.00000 -0.00936 -0.00917 2.09790 A39 1.87155 0.00024 0.00000 -0.00439 -0.00436 1.86720 A40 1.54520 -0.00015 0.00000 -0.02323 -0.02338 1.52182 A41 1.77110 0.00002 0.00000 0.02213 0.02230 1.79339 A42 2.20518 0.00013 0.00000 -0.00107 -0.00119 2.20399 A43 1.86571 -0.00034 0.00000 0.00115 0.00084 1.86654 A44 2.09326 0.00018 0.00000 0.00478 0.00510 2.09836 A45 1.58488 0.00006 0.00000 0.03345 0.03323 1.61811 A46 1.60405 0.00020 0.00000 -0.03125 -0.03118 1.57287 A47 1.54642 -0.00025 0.00000 0.00170 0.00166 1.54808 A48 1.90562 -0.00049 0.00000 -0.00727 -0.00745 1.89818 A49 2.02272 0.00057 0.00000 0.00878 0.00901 2.03173 A50 2.35460 -0.00008 0.00000 -0.00142 -0.00148 2.35312 A51 1.90386 -0.00071 0.00000 -0.00660 -0.00736 1.89650 A52 2.02610 0.00080 0.00000 0.00551 0.00576 2.03186 A53 2.35294 -0.00009 0.00000 0.00165 0.00189 2.35483 D1 0.57572 0.00028 0.00000 0.00216 0.00202 0.57775 D2 -2.72857 0.00032 0.00000 0.00031 0.00008 -2.72849 D3 -2.98857 0.00042 0.00000 0.06551 0.06588 -2.92269 D4 -0.00967 0.00046 0.00000 0.06366 0.06393 0.05426 D5 -1.18092 -0.00025 0.00000 -0.01085 -0.01069 -1.19160 D6 1.79798 -0.00020 0.00000 -0.01270 -0.01264 1.78534 D7 -0.55020 -0.00044 0.00000 -0.03807 -0.03798 -0.58818 D8 1.57267 -0.00060 0.00000 -0.05879 -0.05879 1.51388 D9 -2.69569 -0.00075 0.00000 -0.04407 -0.04391 -2.73961 D10 2.99908 -0.00061 0.00000 -0.10249 -0.10244 2.89664 D11 -1.16123 -0.00077 0.00000 -0.12321 -0.12326 -1.28449 D12 0.85359 -0.00093 0.00000 -0.10849 -0.10838 0.74521 D13 1.15988 0.00026 0.00000 -0.02620 -0.02625 1.13363 D14 -3.00043 0.00010 0.00000 -0.04693 -0.04707 -3.04749 D15 -0.98561 -0.00006 0.00000 -0.03220 -0.03219 -1.01780 D16 0.96004 0.00033 0.00000 0.01047 0.01040 0.97044 D17 -1.27036 0.00019 0.00000 0.02119 0.02090 -1.24947 D18 2.91360 0.00003 0.00000 0.01944 0.01913 2.93274 D19 -1.15100 0.00031 0.00000 0.01370 0.01381 -1.13719 D20 2.90178 0.00017 0.00000 0.02441 0.02431 2.92609 D21 0.80257 0.00002 0.00000 0.02266 0.02254 0.82511 D22 3.06896 0.00047 0.00000 0.02159 0.02174 3.09070 D23 0.83857 0.00033 0.00000 0.03231 0.03223 0.87080 D24 -1.26065 0.00018 0.00000 0.03056 0.03047 -1.23019 D25 0.01079 -0.00001 0.00000 0.02423 0.02421 0.03500 D26 2.96173 0.00027 0.00000 0.03849 0.03842 3.00015 D27 -2.96887 -0.00001 0.00000 0.02610 0.02618 -2.94270 D28 -0.01792 0.00026 0.00000 0.04035 0.04038 0.02245 D29 -0.59587 -0.00017 0.00000 -0.01898 -0.01896 -0.61483 D30 2.98644 -0.00024 0.00000 -0.04608 -0.04613 2.94031 D31 1.21095 -0.00007 0.00000 -0.02162 -0.02186 1.18909 D32 2.73714 -0.00048 0.00000 -0.03354 -0.03344 2.70369 D33 0.03627 -0.00055 0.00000 -0.06064 -0.06061 -0.02435 D34 -1.73923 -0.00038 0.00000 -0.03618 -0.03635 -1.77557 D35 0.57078 0.00017 0.00000 -0.01801 -0.01810 0.55268 D36 2.71574 0.00050 0.00000 0.00488 0.00479 2.72053 D37 -1.55242 0.00031 0.00000 0.00245 0.00236 -1.55006 D38 -2.99157 0.00024 0.00000 0.00944 0.00948 -2.98209 D39 -0.84661 0.00057 0.00000 0.03233 0.03237 -0.81424 D40 1.16842 0.00038 0.00000 0.02991 0.02994 1.19836 D41 -1.14910 -0.00010 0.00000 -0.03308 -0.03311 -1.18221 D42 0.99586 0.00023 0.00000 -0.01019 -0.01022 0.98564 D43 3.01089 0.00004 0.00000 -0.01262 -0.01265 2.99824 D44 -1.11208 0.00027 0.00000 0.01770 0.01774 -1.09434 D45 1.12215 0.00039 0.00000 0.01750 0.01755 1.13970 D46 -3.04657 0.00007 0.00000 0.00962 0.00994 -3.03662 D47 0.99753 0.00010 0.00000 0.01838 0.01823 1.01576 D48 -3.05142 0.00021 0.00000 0.01817 0.01804 -3.03338 D49 -0.93696 -0.00010 0.00000 0.01030 0.01043 -0.92653 D50 3.06036 0.00013 0.00000 0.00863 0.00876 3.06911 D51 -0.98860 0.00024 0.00000 0.00843 0.00857 -0.98003 D52 1.12587 -0.00008 0.00000 0.00055 0.00096 1.12683 D53 -0.00953 0.00009 0.00000 0.04040 0.04043 0.03089 D54 -2.11509 0.00020 0.00000 0.05661 0.05647 -2.05862 D55 2.13712 0.00022 0.00000 0.03033 0.03020 2.16732 D56 -2.15742 -0.00030 0.00000 0.02102 0.02108 -2.13634 D57 2.02021 -0.00019 0.00000 0.03724 0.03712 2.05733 D58 -0.01076 -0.00017 0.00000 0.01095 0.01085 0.00009 D59 2.09539 -0.00017 0.00000 0.02127 0.02136 2.11675 D60 -0.01017 -0.00006 0.00000 0.03748 0.03740 0.02724 D61 -2.04114 -0.00003 0.00000 0.01119 0.01114 -2.03000 D62 0.79794 -0.00041 0.00000 0.02254 0.02203 0.81997 D63 -1.38849 -0.00038 0.00000 0.02491 0.02465 -1.36384 D64 2.82863 -0.00042 0.00000 0.02102 0.02047 2.84910 D65 1.75263 -0.00036 0.00000 -0.02803 -0.02888 1.72375 D66 -0.15371 0.00012 0.00000 -0.02127 -0.02120 -0.17491 D67 -2.50802 0.00021 0.00000 -0.01992 -0.02020 -2.52823 D68 -1.67930 0.00028 0.00000 0.07553 0.07586 -1.60344 D69 -0.06839 0.00049 0.00000 0.05389 0.05402 -0.01437 D70 3.05334 0.00052 0.00000 0.05737 0.05748 3.11082 D71 0.08549 -0.00063 0.00000 -0.06898 -0.06909 0.01641 D72 -3.03414 -0.00080 0.00000 -0.09073 -0.09105 -3.12519 D73 0.08536 -0.00020 0.00000 -0.01012 -0.01009 0.07527 D74 1.85238 -0.00015 0.00000 -0.04496 -0.04495 1.80743 D75 -1.80267 -0.00017 0.00000 -0.03374 -0.03379 -1.83645 D76 -1.72514 -0.00035 0.00000 -0.01818 -0.01822 -1.74336 D77 0.04189 -0.00030 0.00000 -0.05302 -0.05308 -0.01119 D78 2.67002 -0.00032 0.00000 -0.04180 -0.04191 2.62811 D79 1.91542 -0.00024 0.00000 -0.00045 -0.00042 1.91500 D80 -2.60074 -0.00019 0.00000 -0.03529 -0.03528 -2.63602 D81 0.02740 -0.00021 0.00000 -0.02406 -0.02412 0.00328 D82 1.87434 -0.00006 0.00000 0.06462 0.06426 1.93860 D83 -1.29506 0.00016 0.00000 0.09219 0.09206 -1.20300 D84 -0.07063 0.00058 0.00000 0.05879 0.05846 -0.01217 D85 3.04316 0.00080 0.00000 0.08636 0.08626 3.12942 D86 -2.74379 0.00053 0.00000 0.07350 0.07325 -2.67054 D87 0.37000 0.00075 0.00000 0.10107 0.10105 0.47105 D88 -1.93377 -0.00033 0.00000 -0.02231 -0.02235 -1.95612 D89 1.23305 -0.00038 0.00000 -0.02688 -0.02687 1.20618 D90 1.62152 -0.00008 0.00000 0.00658 0.00661 1.62813 D91 0.02422 -0.00019 0.00000 -0.01765 -0.01756 0.00666 D92 -3.09214 -0.00024 0.00000 -0.02222 -0.02208 -3.11423 D93 -1.99416 -0.00010 0.00000 0.01498 0.01486 -1.97930 D94 2.69173 -0.00021 0.00000 -0.00925 -0.00932 2.68241 D95 -0.42464 -0.00026 0.00000 -0.01382 -0.01384 -0.43848 Item Value Threshold Converged? Maximum Force 0.004555 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.128203 0.001800 NO RMS Displacement 0.028368 0.001200 NO Predicted change in Energy=-9.880031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627501 -4.590500 3.245582 2 6 0 -1.321843 -5.798050 3.246350 3 6 0 -2.639128 -5.800971 2.767334 4 6 0 -3.167138 -4.603404 2.276860 5 6 0 -2.781169 -3.309812 2.912306 6 6 0 -1.364824 -3.307644 3.477641 7 1 0 0.461167 -4.565516 3.413777 8 1 0 -0.806455 -6.745194 3.464981 9 1 0 -3.176966 -6.750045 2.625647 10 1 0 -4.118937 -4.594599 1.720836 11 1 0 -2.909691 -2.464783 2.181162 12 1 0 -1.417881 -3.142785 4.589963 13 1 0 -0.770865 -2.465152 3.037930 14 1 0 -3.510237 -3.117419 3.749351 15 8 0 -1.117643 -2.383131 0.195115 16 6 0 -1.858854 -4.588705 0.576903 17 6 0 -0.528228 -4.500064 1.055489 18 1 0 -2.336362 -5.491464 0.185246 19 1 0 0.195661 -5.316793 1.108166 20 6 0 -0.068128 -3.104321 0.804212 21 8 0 0.974265 -2.495273 0.988021 22 6 0 -2.218517 -3.252229 0.027013 23 8 0 -3.209032 -2.777573 -0.508088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392943 0.000000 3 C 2.395956 1.401679 0.000000 4 C 2.718151 2.402541 1.397686 0.000000 5 C 2.527750 2.903884 2.499413 1.492027 0.000000 6 C 1.497737 2.501493 2.888783 2.523728 1.525005 7 H 1.101867 2.174005 3.399421 3.802448 3.512977 8 H 2.173216 1.100230 2.176455 3.401723 4.000849 9 H 3.398195 2.175557 1.100039 2.174814 3.474770 10 H 3.809855 3.405763 2.177229 1.102344 2.204518 11 H 3.295459 3.842728 3.398081 2.156186 1.124795 12 H 2.127895 2.977406 3.446647 3.247115 2.168176 13 H 2.140274 3.384556 3.832925 3.300526 2.184159 14 H 3.276266 3.496836 2.987414 2.119929 1.126587 15 O 3.797113 4.584038 4.540138 3.669292 3.318010 16 C 2.939061 2.979403 2.622289 2.145151 2.817861 17 C 2.194207 2.667297 3.013084 2.909686 3.152811 18 H 3.619060 3.239383 2.618136 2.419440 3.520556 19 H 2.402841 2.665757 3.320135 3.630866 4.018011 20 C 2.912373 3.846040 4.211391 3.744303 3.441930 21 O 3.471630 4.613079 5.210585 4.822504 4.297631 22 C 3.831643 4.201115 3.765947 2.790585 2.940206 23 O 4.903167 5.174994 4.493786 3.330367 3.487899 6 7 8 9 10 6 C 0.000000 7 H 2.218234 0.000000 8 H 3.482626 2.521999 0.000000 9 H 3.982446 4.316171 2.514723 0.000000 10 H 3.511090 4.883057 4.317365 2.520305 0.000000 11 H 2.185837 4.158737 4.938999 4.316534 2.492046 12 H 1.125724 2.634083 3.823189 4.468248 4.199447 13 H 1.120680 2.463877 4.301441 4.931491 4.180773 14 H 2.170900 4.240476 4.533437 3.817034 2.582140 15 O 3.419181 4.197050 5.460444 5.405389 4.028174 16 C 3.209278 3.664818 3.754861 3.256709 2.533099 17 C 2.826408 2.558263 3.305098 3.813611 3.653056 18 H 4.068516 4.371151 3.830028 2.871619 2.517932 19 H 3.476522 2.439417 2.932429 3.966305 4.417317 20 C 2.978252 3.037281 4.569549 5.125798 4.412504 21 O 3.511338 3.230088 5.231455 6.165843 5.557418 22 C 3.555094 4.513934 5.100426 4.461641 2.877949 23 O 4.423585 5.661106 6.107345 5.059827 3.016225 11 12 13 14 15 11 H 0.000000 12 H 2.913333 0.000000 13 H 2.304045 1.812905 0.000000 14 H 1.801612 2.255045 2.904432 0.000000 15 O 2.676283 4.470113 2.865062 4.346985 0.000000 16 C 2.861634 4.288332 3.427805 3.867321 2.357905 17 C 3.328795 3.889241 2.851282 4.249821 2.359885 18 H 3.670584 5.075572 4.443776 4.440373 3.338728 19 H 4.350689 4.410526 3.576313 5.054383 3.341377 20 C 3.221720 4.019357 2.427318 4.530136 1.411593 21 O 4.063204 4.372142 2.692306 5.303090 2.239945 22 C 2.395444 4.633952 3.432318 3.942399 1.412626 23 O 2.723877 5.415877 4.314684 4.281589 2.241425 16 17 18 19 20 16 C 0.000000 17 C 1.416852 0.000000 18 H 1.093793 2.238201 0.000000 19 H 2.243521 1.092629 2.700635 0.000000 20 C 2.337043 1.490949 3.350591 2.248779 0.000000 21 O 3.546553 2.506236 4.536723 2.929443 1.221191 22 C 1.489264 2.339216 2.247911 3.355529 2.291307 23 O 2.506070 3.549430 2.933849 4.544431 3.419674 21 22 23 21 O 0.000000 22 C 3.419119 0.000000 23 O 4.451742 1.221782 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460296 -1.346309 0.077477 2 6 0 -2.350481 -0.609715 -0.700527 3 6 0 -2.287297 0.788687 -0.628546 4 6 0 -1.308417 1.365446 0.185501 5 6 0 -0.921458 0.698266 1.462715 6 6 0 -1.028328 -0.822156 1.412349 7 1 0 -1.325258 -2.426974 -0.089967 8 1 0 -2.973319 -1.100726 -1.463081 9 1 0 -2.876659 1.408101 -1.320691 10 1 0 -1.096116 2.445735 0.130144 11 1 0 0.118453 1.005652 1.761485 12 1 0 -1.788609 -1.158265 2.171465 13 1 0 -0.047468 -1.291112 1.684226 14 1 0 -1.609274 1.087670 2.265506 15 8 0 2.090523 -0.014493 0.267252 16 6 0 0.294725 0.707996 -1.079162 17 6 0 0.286826 -0.708812 -1.086872 18 1 0 -0.062260 1.351630 -1.888286 19 1 0 -0.082983 -1.348924 -1.891444 20 6 0 1.428584 -1.154355 -0.237867 21 8 0 1.894902 -2.237854 0.078177 22 6 0 1.441404 1.136907 -0.231183 23 8 0 1.911066 2.213782 0.104238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2183641 0.8724316 0.6678006 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7214844809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.010567 0.001483 -0.009703 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497389169281E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.003875912 0.004870132 -0.002395348 2 6 -0.005001102 0.001616796 -0.001390361 3 6 0.003997257 0.001541928 0.000214199 4 6 0.002451650 -0.000671011 0.002105597 5 6 0.001346719 -0.001387254 0.000951978 6 6 0.001121571 -0.007573670 -0.002074811 7 1 -0.000764076 0.000254752 0.001598687 8 1 -0.000674319 0.000567911 0.000032098 9 1 0.000466605 0.000379322 -0.000055225 10 1 -0.000365533 -0.000545763 0.000439324 11 1 0.000423836 -0.000350128 0.000783101 12 1 0.001039918 0.000454149 -0.000713193 13 1 -0.000351112 0.002752235 0.000701212 14 1 0.000276229 -0.000005822 -0.000323195 15 8 -0.000993458 0.000266488 -0.000300547 16 6 0.006036986 0.000313967 0.001223190 17 6 -0.005776649 0.000732055 -0.001855297 18 1 0.000467921 0.000354621 0.000136958 19 1 -0.000593198 0.000133338 -0.000922908 20 6 -0.003519141 -0.003314029 -0.000417473 21 8 -0.002982538 -0.000592217 -0.000175571 22 6 0.003389006 0.001270278 0.000668569 23 8 0.003879339 -0.001068078 0.001769018 ------------------------------------------------------------------- Cartesian Forces: Max 0.007573670 RMS 0.002189432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008556370 RMS 0.001330341 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07186 0.00153 0.00812 0.01400 0.01885 Eigenvalues --- 0.01987 0.02151 0.02358 0.02705 0.03055 Eigenvalues --- 0.03306 0.03392 0.03664 0.03899 0.04244 Eigenvalues --- 0.04491 0.05068 0.05608 0.06271 0.06395 Eigenvalues --- 0.06949 0.07111 0.07482 0.07675 0.07766 Eigenvalues --- 0.08720 0.10232 0.10276 0.11102 0.12370 Eigenvalues --- 0.13546 0.14604 0.15653 0.15978 0.17122 Eigenvalues --- 0.18535 0.19120 0.21750 0.22949 0.25049 Eigenvalues --- 0.26119 0.27192 0.28567 0.31120 0.31293 Eigenvalues --- 0.31413 0.31433 0.32348 0.32674 0.32758 Eigenvalues --- 0.33010 0.33059 0.34079 0.34165 0.35785 Eigenvalues --- 0.36062 0.38675 0.43138 0.48700 0.53066 Eigenvalues --- 0.58924 0.97057 0.996771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D87 D7 1 0.48218 0.46259 0.23708 -0.18203 0.15709 D94 R7 R1 D1 D80 1 0.14989 -0.14773 -0.14578 -0.13980 -0.13915 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06568 -0.14578 0.00022 -0.07186 2 R2 0.00750 -0.01460 -0.00003 0.00153 3 R3 0.00818 0.00066 -0.00052 0.00812 4 R4 -0.20584 0.48218 -0.00008 0.01400 5 R5 -0.03875 0.09656 0.00024 0.01885 6 R6 -0.00334 0.00034 0.00018 0.01987 7 R7 0.06136 -0.14773 -0.00011 0.02151 8 R8 -0.00328 -0.00228 -0.00001 0.02358 9 R9 0.02552 -0.01520 -0.00025 0.02705 10 R10 0.00801 -0.00253 -0.00005 0.03055 11 R11 -0.19547 0.46259 0.00010 0.03306 12 R12 0.00370 0.03055 0.00005 0.03392 13 R13 -0.00181 -0.00337 0.00037 0.03664 14 R14 -0.00350 0.00414 -0.00056 0.03899 15 R15 -0.00279 0.01304 0.00008 0.04244 16 R16 -0.00810 -0.02229 0.00024 0.04491 17 R17 0.40719 0.23708 0.00028 0.05068 18 R18 -0.00637 0.01000 -0.00041 0.05608 19 R19 -0.00383 0.03011 0.00140 0.06271 20 R20 0.06515 -0.12595 0.00016 0.06395 21 R21 0.01377 -0.01168 0.00006 0.06949 22 R22 0.01219 0.03462 -0.00092 0.07111 23 R23 0.01412 -0.00884 0.00014 0.07482 24 R24 0.01922 0.01852 0.00077 0.07675 25 R25 0.00022 0.02703 -0.00044 0.07766 26 R26 0.00001 0.00507 -0.00002 0.08720 27 A1 -0.05011 0.01905 0.00108 0.10232 28 A2 -0.00765 0.00925 0.00002 0.10276 29 A3 0.07962 -0.10047 0.00100 0.11102 30 A4 -0.00106 0.02875 -0.00048 0.12370 31 A5 0.06547 -0.03570 -0.00196 0.13546 32 A6 0.02316 -0.02667 0.00058 0.14604 33 A7 -0.01683 0.03624 -0.00042 0.15653 34 A8 -0.00925 -0.01114 0.00029 0.15978 35 A9 0.03192 -0.02387 -0.00062 0.17122 36 A10 -0.01901 0.02969 0.00055 0.18535 37 A11 0.03017 -0.02262 -0.00095 0.19120 38 A12 -0.00653 -0.00399 0.00363 0.21750 39 A13 -0.04785 0.01818 -0.00012 0.22949 40 A14 -0.01887 0.00316 -0.00116 0.25049 41 A15 0.08832 -0.07253 -0.00696 0.26119 42 A16 -0.00303 0.03024 -0.00176 0.27192 43 A17 0.04803 -0.01968 0.00177 0.28567 44 A18 0.03693 -0.03681 0.00070 0.31120 45 A19 -0.01763 0.01340 -0.00015 0.31293 46 A20 -0.00568 0.00344 -0.00066 0.31413 47 A21 0.01111 -0.00818 -0.00017 0.31433 48 A22 0.00598 0.00704 -0.00068 0.32348 49 A23 0.00273 -0.01051 -0.00050 0.32674 50 A24 0.00522 -0.00725 0.00028 0.32758 51 A25 -0.01305 0.02284 0.00015 0.33010 52 A26 0.00017 -0.02288 -0.00002 0.33059 53 A27 -0.01006 0.00948 -0.00022 0.34079 54 A28 0.00381 -0.02457 0.00008 0.34165 55 A29 0.01734 0.01846 0.00136 0.35785 56 A30 0.00211 -0.00591 0.00051 0.36062 57 A31 -0.06536 0.02405 0.00299 0.38675 58 A32 0.00342 -0.00001 -0.00113 0.43138 59 A33 -0.00139 -0.02331 -0.00865 0.48700 60 A34 0.09056 -0.06946 -0.00015 0.53066 61 A35 0.09932 -0.02069 -0.01002 0.58924 62 A36 -0.05636 0.03528 -0.00482 0.97057 63 A37 -0.00778 0.01706 -0.00356 0.99677 64 A38 -0.03415 0.00832 0.000001000.00000 65 A39 0.00021 0.01243 0.000001000.00000 66 A40 0.09063 -0.08394 0.000001000.00000 67 A41 0.10183 -0.06152 0.000001000.00000 68 A42 -0.05070 0.02656 0.000001000.00000 69 A43 -0.02092 0.03600 0.000001000.00000 70 A44 -0.02589 0.00448 0.000001000.00000 71 A45 0.07992 -0.02931 0.000001000.00000 72 A46 -0.10849 0.01738 0.000001000.00000 73 A47 0.04845 -0.01699 0.000001000.00000 74 A48 0.01564 -0.02637 0.000001000.00000 75 A49 -0.01001 0.00259 0.000001000.00000 76 A50 -0.00576 0.02429 0.000001000.00000 77 A51 0.00992 -0.02709 0.000001000.00000 78 A52 -0.00428 0.01771 0.000001000.00000 79 A53 -0.00563 0.00938 0.000001000.00000 80 D1 0.14532 -0.13980 0.000001000.00000 81 D2 0.18835 -0.13361 0.000001000.00000 82 D3 -0.04452 0.04988 0.000001000.00000 83 D4 -0.00150 0.05608 0.000001000.00000 84 D5 0.03032 -0.04163 0.000001000.00000 85 D6 0.07335 -0.03543 0.000001000.00000 86 D7 -0.16424 0.15709 0.000001000.00000 87 D8 -0.16746 0.12468 0.000001000.00000 88 D9 -0.17013 0.11039 0.000001000.00000 89 D10 0.01808 -0.02053 0.000001000.00000 90 D11 0.01486 -0.05294 0.000001000.00000 91 D12 0.01219 -0.06723 0.000001000.00000 92 D13 -0.04291 0.02194 0.000001000.00000 93 D14 -0.04613 -0.01047 0.000001000.00000 94 D15 -0.04880 -0.02476 0.000001000.00000 95 D16 -0.00854 0.01572 0.000001000.00000 96 D17 0.01377 0.01453 0.000001000.00000 97 D18 0.01148 0.03420 0.000001000.00000 98 D19 0.01655 0.02199 0.000001000.00000 99 D20 0.03886 0.02080 0.000001000.00000 100 D21 0.03658 0.04047 0.000001000.00000 101 D22 -0.00028 0.00524 0.000001000.00000 102 D23 0.02202 0.00405 0.000001000.00000 103 D24 0.01974 0.02372 0.000001000.00000 104 D25 0.01856 0.00033 0.000001000.00000 105 D26 0.04719 0.01952 0.000001000.00000 106 D27 -0.02026 -0.00706 0.000001000.00000 107 D28 0.00838 0.01213 0.000001000.00000 108 D29 -0.15839 0.12186 0.000001000.00000 109 D30 0.03585 -0.02824 0.000001000.00000 110 D31 -0.05852 0.05888 0.000001000.00000 111 D32 -0.19095 0.10456 0.000001000.00000 112 D33 0.00329 -0.04555 0.000001000.00000 113 D34 -0.09109 0.04158 0.000001000.00000 114 D35 0.12673 -0.10280 0.000001000.00000 115 D36 0.11715 -0.08092 0.000001000.00000 116 D37 0.12654 -0.09227 0.000001000.00000 117 D38 -0.06089 0.03385 0.000001000.00000 118 D39 -0.07047 0.05572 0.000001000.00000 119 D40 -0.06108 0.04438 0.000001000.00000 120 D41 0.00611 -0.00997 0.000001000.00000 121 D42 -0.00348 0.01190 0.000001000.00000 122 D43 0.00592 0.00056 0.000001000.00000 123 D44 0.02014 0.01535 0.000001000.00000 124 D45 -0.00357 0.01845 0.000001000.00000 125 D46 -0.01111 0.01187 0.000001000.00000 126 D47 -0.00003 0.01351 0.000001000.00000 127 D48 -0.02374 0.01661 0.000001000.00000 128 D49 -0.03128 0.01002 0.000001000.00000 129 D50 0.01801 0.03058 0.000001000.00000 130 D51 -0.00570 0.03367 0.000001000.00000 131 D52 -0.01324 0.02709 0.000001000.00000 132 D53 0.02839 -0.03057 0.000001000.00000 133 D54 0.03389 0.00080 0.000001000.00000 134 D55 0.01895 0.01198 0.000001000.00000 135 D56 0.04432 -0.05051 0.000001000.00000 136 D57 0.04981 -0.01914 0.000001000.00000 137 D58 0.03487 -0.00796 0.000001000.00000 138 D59 0.03304 -0.03963 0.000001000.00000 139 D60 0.03854 -0.00826 0.000001000.00000 140 D61 0.02360 0.00292 0.000001000.00000 141 D62 -0.01357 0.04498 0.000001000.00000 142 D63 -0.00185 -0.00295 0.000001000.00000 143 D64 -0.01749 0.01980 0.000001000.00000 144 D65 -0.02022 0.01357 0.000001000.00000 145 D66 -0.03184 0.03962 0.000001000.00000 146 D67 -0.02838 0.01551 0.000001000.00000 147 D68 0.10044 -0.03046 0.000001000.00000 148 D69 0.01376 -0.02347 0.000001000.00000 149 D70 0.00708 0.00296 0.000001000.00000 150 D71 -0.01594 0.02235 0.000001000.00000 151 D72 -0.00398 0.06063 0.000001000.00000 152 D73 -0.00543 -0.02450 0.000001000.00000 153 D74 0.09195 -0.11343 0.000001000.00000 154 D75 -0.11166 0.02417 0.000001000.00000 155 D76 -0.09611 0.06913 0.000001000.00000 156 D77 0.00127 -0.01979 0.000001000.00000 157 D78 -0.20234 0.11780 0.000001000.00000 158 D79 0.10270 -0.05022 0.000001000.00000 159 D80 0.20007 -0.13915 0.000001000.00000 160 D81 -0.00354 -0.00155 0.000001000.00000 161 D82 0.04748 -0.04122 0.000001000.00000 162 D83 0.03236 -0.08964 0.000001000.00000 163 D84 0.01209 -0.01268 0.000001000.00000 164 D85 -0.00303 -0.06110 0.000001000.00000 165 D86 0.20642 -0.13362 0.000001000.00000 166 D87 0.19130 -0.18203 0.000001000.00000 167 D88 -0.04175 0.01436 0.000001000.00000 168 D89 -0.03334 -0.01855 0.000001000.00000 169 D90 0.04163 -0.01010 0.000001000.00000 170 D91 -0.00619 0.01546 0.000001000.00000 171 D92 0.00223 -0.01745 0.000001000.00000 172 D93 -0.15586 0.12433 0.000001000.00000 173 D94 -0.20367 0.14989 0.000001000.00000 174 D95 -0.19525 0.11698 0.000001000.00000 RFO step: Lambda0=6.812242359D-07 Lambda=-8.42804937D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00639759 RMS(Int)= 0.00003182 Iteration 2 RMS(Cart)= 0.00003113 RMS(Int)= 0.00001625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 -0.00142 0.00000 -0.00016 -0.00015 2.63213 R2 2.83031 -0.00638 0.00000 -0.01891 -0.01892 2.81139 R3 2.08223 -0.00051 0.00000 -0.00071 -0.00071 2.08151 R4 4.14645 -0.00044 0.00000 -0.00413 -0.00415 4.14230 R5 2.64879 -0.00636 0.00000 -0.01009 -0.01008 2.63871 R6 2.07913 -0.00080 0.00000 -0.00143 -0.00143 2.07771 R7 2.64124 -0.00352 0.00000 -0.00484 -0.00484 2.63640 R8 2.07877 -0.00055 0.00000 -0.00075 -0.00075 2.07803 R9 2.81952 -0.00184 0.00000 -0.00180 -0.00182 2.81770 R10 2.08313 0.00009 0.00000 0.00100 0.00100 2.08413 R11 4.05375 0.00044 0.00000 0.00576 0.00576 4.05951 R12 2.88184 -0.00342 0.00000 -0.00684 -0.00685 2.87499 R13 2.12555 -0.00082 0.00000 -0.00172 -0.00172 2.12383 R14 2.12894 -0.00042 0.00000 -0.00121 -0.00121 2.12773 R15 2.12731 -0.00069 0.00000 -0.00141 -0.00141 2.12590 R16 2.11778 0.00076 0.00000 0.00346 0.00347 2.12125 R17 4.58697 -0.00004 0.00000 -0.01204 -0.01201 4.57496 R18 2.66752 -0.00310 0.00000 -0.00660 -0.00659 2.66093 R19 2.66948 -0.00475 0.00000 -0.00836 -0.00835 2.66113 R20 2.67746 -0.00856 0.00000 -0.01804 -0.01805 2.65941 R21 2.06697 -0.00055 0.00000 -0.00098 -0.00098 2.06599 R22 2.81430 -0.00140 0.00000 -0.00100 -0.00101 2.81330 R23 2.06477 -0.00054 0.00000 -0.00075 -0.00075 2.06402 R24 2.81749 -0.00264 0.00000 -0.00539 -0.00539 2.81210 R25 2.30772 -0.00287 0.00000 -0.00260 -0.00260 2.30511 R26 2.30883 -0.00433 0.00000 -0.00388 -0.00388 2.30496 A1 2.09099 0.00020 0.00000 0.00133 0.00131 2.09230 A2 2.10839 0.00018 0.00000 -0.00256 -0.00262 2.10577 A3 1.62966 -0.00073 0.00000 -0.00019 -0.00019 1.62947 A4 2.03010 -0.00064 0.00000 -0.00487 -0.00497 2.02513 A5 1.71289 0.00124 0.00000 0.00329 0.00328 1.71617 A6 1.67772 0.00032 0.00000 0.01465 0.01468 1.69240 A7 2.06017 0.00064 0.00000 0.00185 0.00184 2.06202 A8 2.10935 -0.00005 0.00000 0.00008 0.00007 2.10942 A9 2.10174 -0.00060 0.00000 -0.00258 -0.00258 2.09916 A10 2.06368 -0.00047 0.00000 -0.00350 -0.00351 2.06017 A11 2.10053 0.00010 0.00000 0.00072 0.00073 2.10126 A12 2.10520 0.00041 0.00000 0.00296 0.00297 2.10817 A13 2.08942 0.00000 0.00000 0.00006 0.00006 2.08948 A14 2.10602 -0.00021 0.00000 -0.00315 -0.00314 2.10288 A15 1.62439 -0.00021 0.00000 -0.00320 -0.00320 1.62118 A16 2.01668 0.00012 0.00000 0.00116 0.00114 2.01782 A17 1.74548 0.00018 0.00000 0.00211 0.00209 1.74757 A18 1.69795 0.00026 0.00000 0.00595 0.00596 1.70391 A19 1.98163 -0.00034 0.00000 0.00023 0.00021 1.98184 A20 1.92299 0.00056 0.00000 0.00050 0.00050 1.92349 A21 1.87244 -0.00001 0.00000 0.00291 0.00292 1.87536 A22 1.92413 -0.00048 0.00000 -0.00482 -0.00482 1.91931 A23 1.90219 0.00036 0.00000 0.00238 0.00238 1.90457 A24 1.85534 -0.00007 0.00000 -0.00102 -0.00102 1.85432 A25 1.98074 -0.00028 0.00000 -0.00072 -0.00071 1.98004 A26 1.87731 -0.00017 0.00000 -0.00263 -0.00262 1.87468 A27 1.89885 0.00072 0.00000 0.00975 0.00976 1.90861 A28 1.89941 0.00037 0.00000 0.00379 0.00378 1.90319 A29 1.92607 -0.00008 0.00000 -0.00154 -0.00158 1.92450 A30 1.87819 -0.00059 0.00000 -0.00928 -0.00926 1.86893 A31 1.89289 -0.00145 0.00000 -0.01012 -0.01012 1.88276 A32 1.89277 -0.00326 0.00000 -0.01203 -0.01203 1.88073 A33 1.88127 0.00008 0.00000 -0.00132 -0.00132 1.87996 A34 1.58265 -0.00016 0.00000 0.00035 0.00036 1.58301 A35 1.72285 0.00042 0.00000 0.00050 0.00049 1.72334 A36 2.19269 0.00011 0.00000 0.00030 0.00029 2.19298 A37 1.87065 -0.00074 0.00000 -0.00356 -0.00356 1.86709 A38 2.09790 0.00053 0.00000 0.00375 0.00377 2.10166 A39 1.86720 0.00002 0.00000 0.00160 0.00161 1.86881 A40 1.52182 0.00073 0.00000 0.00666 0.00666 1.52848 A41 1.79339 -0.00060 0.00000 -0.00705 -0.00706 1.78634 A42 2.20399 -0.00041 0.00000 -0.00167 -0.00169 2.20230 A43 1.86654 0.00011 0.00000 -0.00054 -0.00054 1.86600 A44 2.09836 0.00017 0.00000 0.00113 0.00115 2.09951 A45 1.61811 0.00066 0.00000 -0.00121 -0.00128 1.61683 A46 1.57287 0.00057 0.00000 0.00917 0.00918 1.58205 A47 1.54808 -0.00105 0.00000 -0.00762 -0.00762 1.54046 A48 1.89818 0.00173 0.00000 0.00781 0.00781 1.90599 A49 2.03173 -0.00184 0.00000 -0.00822 -0.00822 2.02350 A50 2.35312 0.00010 0.00000 0.00041 0.00041 2.35353 A51 1.89650 0.00216 0.00000 0.00818 0.00816 1.90466 A52 2.03186 -0.00191 0.00000 -0.00681 -0.00680 2.02506 A53 2.35483 -0.00024 0.00000 -0.00137 -0.00137 2.35347 D1 0.57775 0.00084 0.00000 0.00795 0.00796 0.58571 D2 -2.72849 0.00072 0.00000 0.00322 0.00322 -2.72527 D3 -2.92269 -0.00015 0.00000 -0.01269 -0.01268 -2.93537 D4 0.05426 -0.00027 0.00000 -0.01742 -0.01742 0.03684 D5 -1.19160 -0.00020 0.00000 0.00400 0.00402 -1.18758 D6 1.78534 -0.00032 0.00000 -0.00073 -0.00072 1.78462 D7 -0.58818 0.00001 0.00000 0.00187 0.00189 -0.58629 D8 1.51388 0.00019 0.00000 0.00437 0.00438 1.51827 D9 -2.73961 -0.00022 0.00000 -0.00289 -0.00287 -2.74248 D10 2.89664 0.00081 0.00000 0.02122 0.02121 2.91785 D11 -1.28449 0.00099 0.00000 0.02372 0.02371 -1.26078 D12 0.74521 0.00057 0.00000 0.01646 0.01646 0.76167 D13 1.13363 -0.00005 0.00000 0.00393 0.00395 1.13758 D14 -3.04749 0.00013 0.00000 0.00643 0.00644 -3.04105 D15 -1.01780 -0.00029 0.00000 -0.00083 -0.00081 -1.01861 D16 0.97044 0.00001 0.00000 -0.00062 -0.00062 0.96981 D17 -1.24947 0.00019 0.00000 -0.00142 -0.00144 -1.25091 D18 2.93274 -0.00011 0.00000 -0.00361 -0.00362 2.92912 D19 -1.13719 -0.00024 0.00000 -0.00244 -0.00243 -1.13962 D20 2.92609 -0.00006 0.00000 -0.00325 -0.00325 2.92284 D21 0.82511 -0.00036 0.00000 -0.00543 -0.00542 0.81968 D22 3.09070 0.00012 0.00000 -0.00127 -0.00127 3.08943 D23 0.87080 0.00029 0.00000 -0.00207 -0.00209 0.86870 D24 -1.23019 -0.00001 0.00000 -0.00426 -0.00426 -1.23445 D25 0.03500 -0.00037 0.00000 -0.00952 -0.00952 0.02548 D26 3.00015 -0.00013 0.00000 -0.00805 -0.00806 2.99209 D27 -2.94270 -0.00030 0.00000 -0.00508 -0.00507 -2.94777 D28 0.02245 -0.00007 0.00000 -0.00360 -0.00360 0.01885 D29 -0.61483 0.00018 0.00000 0.00575 0.00575 -0.60908 D30 2.94031 0.00040 0.00000 0.01081 0.01080 2.95112 D31 1.18909 0.00026 0.00000 0.00631 0.00628 1.19537 D32 2.70369 -0.00003 0.00000 0.00451 0.00452 2.70822 D33 -0.02435 0.00019 0.00000 0.00957 0.00957 -0.01478 D34 -1.77557 0.00005 0.00000 0.00507 0.00505 -1.77052 D35 0.55268 0.00044 0.00000 0.00454 0.00454 0.55722 D36 2.72053 0.00000 0.00000 -0.00125 -0.00126 2.71927 D37 -1.55006 0.00020 0.00000 -0.00059 -0.00060 -1.55066 D38 -2.98209 0.00015 0.00000 -0.00125 -0.00124 -2.98333 D39 -0.81424 -0.00029 0.00000 -0.00704 -0.00704 -0.82128 D40 1.19836 -0.00009 0.00000 -0.00638 -0.00638 1.19198 D41 -1.18221 0.00058 0.00000 0.00703 0.00705 -1.17516 D42 0.98564 0.00014 0.00000 0.00124 0.00125 0.98689 D43 2.99824 0.00034 0.00000 0.00190 0.00191 3.00015 D44 -1.09434 -0.00017 0.00000 -0.00371 -0.00371 -1.09805 D45 1.13970 -0.00010 0.00000 -0.00360 -0.00359 1.13611 D46 -3.03662 0.00045 0.00000 0.00034 0.00036 -3.03627 D47 1.01576 -0.00019 0.00000 -0.00406 -0.00406 1.01170 D48 -3.03338 -0.00012 0.00000 -0.00394 -0.00395 -3.03733 D49 -0.92653 0.00043 0.00000 0.00000 0.00001 -0.92652 D50 3.06911 0.00005 0.00000 -0.00076 -0.00076 3.06836 D51 -0.98003 0.00012 0.00000 -0.00065 -0.00065 -0.98067 D52 1.12683 0.00067 0.00000 0.00329 0.00331 1.13014 D53 0.03089 -0.00018 0.00000 -0.00623 -0.00623 0.02467 D54 -2.05862 -0.00005 0.00000 -0.00508 -0.00508 -2.06371 D55 2.16732 0.00050 0.00000 0.00482 0.00482 2.17214 D56 -2.13634 -0.00030 0.00000 -0.00332 -0.00331 -2.13965 D57 2.05733 -0.00017 0.00000 -0.00217 -0.00217 2.05516 D58 0.00009 0.00037 0.00000 0.00773 0.00773 0.00782 D59 2.11675 -0.00016 0.00000 -0.00074 -0.00073 2.11602 D60 0.02724 -0.00003 0.00000 0.00041 0.00041 0.02765 D61 -2.03000 0.00052 0.00000 0.01031 0.01031 -2.01970 D62 0.81997 -0.00005 0.00000 -0.00317 -0.00314 0.81684 D63 -1.36384 -0.00014 0.00000 -0.00798 -0.00797 -1.37180 D64 2.84910 -0.00019 0.00000 -0.00616 -0.00616 2.84294 D65 1.72375 0.00192 0.00000 0.01269 0.01267 1.73642 D66 -0.17491 0.00014 0.00000 0.00443 0.00440 -0.17051 D67 -2.52823 0.00004 0.00000 0.00415 0.00415 -2.52408 D68 -1.60344 -0.00093 0.00000 -0.01432 -0.01430 -1.61774 D69 -0.01437 0.00000 0.00000 -0.00462 -0.00460 -0.01897 D70 3.11082 0.00001 0.00000 -0.00482 -0.00482 3.10600 D71 0.01641 0.00007 0.00000 0.00786 0.00784 0.02425 D72 -3.12519 0.00005 0.00000 0.00949 0.00945 -3.11574 D73 0.07527 -0.00071 0.00000 -0.00087 -0.00088 0.07439 D74 1.80743 0.00008 0.00000 0.00843 0.00842 1.81585 D75 -1.83645 -0.00009 0.00000 0.00665 0.00664 -1.82981 D76 -1.74336 -0.00062 0.00000 -0.00041 -0.00042 -1.74378 D77 -0.01119 0.00018 0.00000 0.00889 0.00888 -0.00232 D78 2.62811 0.00000 0.00000 0.00711 0.00710 2.63521 D79 1.91500 -0.00052 0.00000 -0.00233 -0.00235 1.91265 D80 -2.63602 0.00028 0.00000 0.00696 0.00695 -2.62907 D81 0.00328 0.00010 0.00000 0.00519 0.00518 0.00846 D82 1.93860 -0.00009 0.00000 -0.01053 -0.01058 1.92802 D83 -1.20300 -0.00007 0.00000 -0.01259 -0.01261 -1.21560 D84 -0.01217 -0.00013 0.00000 -0.00827 -0.00831 -0.02048 D85 3.12942 -0.00011 0.00000 -0.01033 -0.01034 3.11908 D86 -2.67054 0.00008 0.00000 -0.00901 -0.00905 -2.67959 D87 0.47105 0.00010 0.00000 -0.01107 -0.01108 0.45997 D88 -1.95612 0.00014 0.00000 0.00091 0.00088 -1.95524 D89 1.20618 0.00015 0.00000 0.00127 0.00126 1.20743 D90 1.62813 0.00088 0.00000 0.00149 0.00150 1.62963 D91 0.00666 -0.00005 0.00000 -0.00049 -0.00050 0.00616 D92 -3.11423 -0.00004 0.00000 -0.00014 -0.00013 -3.11436 D93 -1.97930 0.00051 0.00000 -0.00108 -0.00109 -1.98040 D94 2.68241 -0.00042 0.00000 -0.00307 -0.00309 2.67932 D95 -0.43848 -0.00041 0.00000 -0.00272 -0.00272 -0.44120 Item Value Threshold Converged? Maximum Force 0.008556 0.000450 NO RMS Force 0.001330 0.000300 NO Maximum Displacement 0.027282 0.001800 NO RMS Displacement 0.006405 0.001200 NO Predicted change in Energy=-4.240514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632458 -4.585970 3.240709 2 6 0 -1.327357 -5.793098 3.245103 3 6 0 -2.638290 -5.800195 2.764288 4 6 0 -3.165113 -4.603199 2.278458 5 6 0 -2.777588 -3.312292 2.916147 6 6 0 -1.361670 -3.310139 3.472716 7 1 0 0.453382 -4.562411 3.424220 8 1 0 -0.812651 -6.739352 3.465391 9 1 0 -3.172412 -6.750348 2.618892 10 1 0 -4.120764 -4.595080 1.728012 11 1 0 -2.904984 -2.465861 2.187835 12 1 0 -1.404540 -3.144295 4.584576 13 1 0 -0.773152 -2.460356 3.035037 14 1 0 -3.503769 -3.118439 3.754504 15 8 0 -1.121363 -2.379317 0.201354 16 6 0 -1.855280 -4.591669 0.575824 17 6 0 -0.534198 -4.502175 1.052503 18 1 0 -2.332185 -5.494902 0.185980 19 1 0 0.190763 -5.317732 1.100107 20 6 0 -0.079152 -3.106695 0.807554 21 8 0 0.959828 -2.495416 0.994103 22 6 0 -2.210564 -3.254529 0.026141 23 8 0 -3.194789 -2.781957 -0.517659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392862 0.000000 3 C 2.392631 1.396344 0.000000 4 C 2.709348 2.393242 1.395125 0.000000 5 C 2.515786 2.892366 2.496423 1.491062 0.000000 6 C 1.487724 2.493607 2.886522 2.520052 1.521380 7 H 1.101489 2.172028 3.395004 3.795779 3.501443 8 H 2.172558 1.099475 2.169451 3.392055 3.988407 9 H 3.394490 2.170874 1.099644 2.173981 3.473395 10 H 3.802186 3.397047 2.173453 1.102872 2.204843 11 H 3.281430 3.831088 3.394291 2.155016 1.123884 12 H 2.116723 2.969227 3.448100 3.247491 2.167288 13 H 2.140170 3.385032 3.834914 3.299342 2.181213 14 H 3.265281 3.485694 2.986871 2.120829 1.125949 15 O 3.787614 4.578290 4.535648 3.665641 3.314155 16 C 2.932054 2.974421 2.619736 2.148199 2.822157 17 C 2.192013 2.665160 3.007036 2.904287 3.149887 18 H 3.612008 3.233703 2.614303 2.422265 3.523632 19 H 2.407352 2.670518 3.317501 3.627805 4.016329 20 C 2.900800 3.836199 4.199159 3.731787 3.430741 21 O 3.457315 4.601405 5.196304 4.807021 4.281334 22 C 3.820550 4.193579 3.763086 2.793386 2.945673 23 O 4.893397 5.168428 4.493399 3.337076 3.499477 6 7 8 9 10 6 C 0.000000 7 H 2.205663 0.000000 8 H 3.472892 2.518652 0.000000 9 H 3.980307 4.310685 2.507021 0.000000 10 H 3.508228 4.878627 4.308131 2.517581 0.000000 11 H 2.178427 4.147625 4.926737 4.314413 2.494621 12 H 1.124978 2.609474 3.811476 4.471343 4.200310 13 H 1.122517 2.464647 4.300764 4.932915 4.179936 14 H 2.169042 4.225303 4.520699 3.819709 2.582213 15 O 3.409690 4.199117 5.455194 5.399740 4.029479 16 C 3.205925 3.666624 3.748228 3.250977 2.541647 17 C 2.821895 2.569821 3.302200 3.803686 3.650808 18 H 4.064200 4.372084 3.822588 2.863771 2.527164 19 H 3.474155 2.457840 2.936395 3.958541 4.416532 20 C 2.964680 3.041322 4.560517 5.111302 4.404220 21 O 3.492370 3.230236 5.221106 6.149780 5.546136 22 C 3.550013 4.511552 5.091816 4.457382 2.888305 23 O 4.422940 5.658408 6.099201 5.058317 3.031152 11 12 13 14 15 11 H 0.000000 12 H 2.907916 0.000000 13 H 2.294011 1.807621 0.000000 14 H 1.799682 2.257532 2.899478 0.000000 15 O 2.671124 4.458477 2.856147 4.341317 0.000000 16 C 2.866971 4.285808 3.429464 3.871942 2.360797 17 C 3.325084 3.882895 2.855970 4.246633 2.361301 18 H 3.675678 5.072823 4.444792 4.444609 3.342633 19 H 4.347410 4.405717 3.582971 5.052948 3.341214 20 C 3.209543 4.002994 2.420964 4.518036 1.408105 21 O 4.045077 4.347733 2.677660 5.285043 2.230086 22 C 2.403568 4.630460 3.427874 3.948619 1.408210 23 O 2.739271 5.419325 4.311543 4.296518 2.231187 16 17 18 19 20 16 C 0.000000 17 C 1.407299 0.000000 18 H 1.093273 2.229154 0.000000 19 H 2.233457 1.092230 2.689291 0.000000 20 C 2.326688 1.488097 3.341563 2.246581 0.000000 21 O 3.534695 2.502520 4.526293 2.927142 1.219813 22 C 1.488732 2.328142 2.249358 3.343139 2.274946 23 O 2.503008 3.536002 2.932450 4.528718 3.401300 21 22 23 21 O 0.000000 22 C 3.400675 0.000000 23 O 4.430393 1.219730 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458914 -1.337251 0.070144 2 6 0 -2.349273 -0.593397 -0.700575 3 6 0 -2.281688 0.799255 -0.624885 4 6 0 -1.305015 1.364828 0.195243 5 6 0 -0.923477 0.685686 1.466643 6 6 0 -1.028252 -0.830662 1.401015 7 1 0 -1.340217 -2.419545 -0.096676 8 1 0 -2.974175 -1.077266 -1.464914 9 1 0 -2.865948 1.423036 -1.316807 10 1 0 -1.095032 2.446619 0.150962 11 1 0 0.116174 0.985790 1.770249 12 1 0 -1.786553 -1.179223 2.155377 13 1 0 -0.047249 -1.300545 1.678305 14 1 0 -1.609889 1.068311 2.272992 15 8 0 2.087133 -0.022188 0.275523 16 6 0 0.297094 0.711072 -1.077789 17 6 0 0.284815 -0.696089 -1.093145 18 1 0 -0.059228 1.360196 -1.882102 19 1 0 -0.081779 -1.328909 -1.904388 20 6 0 1.418816 -1.148253 -0.242249 21 8 0 1.880296 -2.233188 0.070632 22 6 0 1.445968 1.126479 -0.226997 23 8 0 1.925502 2.196817 0.107917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262640 0.8739037 0.6709161 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3411462830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002855 0.000180 0.001777 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501144521801E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 0.000544792 -0.000687690 -0.001305929 2 6 0.001048143 0.000096159 0.000210925 3 6 -0.000508831 0.000010020 -0.000689285 4 6 -0.001280608 0.000503194 0.001227288 5 6 -0.000567467 -0.000102406 -0.000117179 6 6 0.000106108 -0.000788786 -0.000552372 7 1 0.000189340 -0.000186232 0.000688984 8 1 0.000059975 0.000053581 0.000351281 9 1 0.000000538 0.000099410 -0.000106110 10 1 0.000087608 -0.000178557 0.000122133 11 1 -0.000140488 0.000144941 0.000009227 12 1 0.000452788 0.000737391 0.000456891 13 1 -0.000357718 0.001890901 0.000617045 14 1 -0.000100002 -0.000197065 -0.000002971 15 8 -0.000576588 0.000340100 -0.000336175 16 6 -0.001442197 -0.000762003 -0.002017892 17 6 0.002157195 -0.001138311 0.001022313 18 1 -0.000339184 0.000217959 -0.000120326 19 1 0.000160716 -0.000118430 -0.000216851 20 6 0.001237583 -0.001380599 0.000634604 21 8 0.001724618 0.000865977 0.001060652 22 6 -0.000679450 0.000239004 -0.000131573 23 8 -0.001776871 0.000341443 -0.000804680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157195 RMS 0.000785990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003117063 RMS 0.000498979 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07176 -0.01551 0.00200 0.01394 0.01876 Eigenvalues --- 0.01977 0.02139 0.02363 0.02683 0.03056 Eigenvalues --- 0.03295 0.03418 0.03560 0.03822 0.04241 Eigenvalues --- 0.04456 0.04977 0.05480 0.05907 0.06409 Eigenvalues --- 0.06932 0.06994 0.07479 0.07634 0.07777 Eigenvalues --- 0.08741 0.10063 0.10277 0.11079 0.12322 Eigenvalues --- 0.13249 0.14640 0.15645 0.15989 0.17174 Eigenvalues --- 0.18516 0.19210 0.21715 0.22963 0.25083 Eigenvalues --- 0.26939 0.28123 0.28533 0.31157 0.31297 Eigenvalues --- 0.31427 0.31533 0.32335 0.32705 0.32758 Eigenvalues --- 0.33014 0.33062 0.34081 0.34170 0.35858 Eigenvalues --- 0.36087 0.38853 0.43084 0.49786 0.53510 Eigenvalues --- 0.60897 0.97510 1.003831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D87 D7 1 0.47701 0.46630 0.22864 -0.19715 0.15682 R7 D94 D86 R1 D1 1 -0.14791 0.14783 -0.14534 -0.14515 -0.13378 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06544 -0.14515 0.00069 -0.07176 2 R2 0.01084 -0.01866 -0.00163 -0.01551 3 R3 0.00825 0.00094 -0.00006 0.00200 4 R4 -0.20317 0.47701 -0.00022 0.01394 5 R5 -0.03709 0.09573 0.00000 0.01876 6 R6 -0.00310 0.00017 0.00003 0.01977 7 R7 0.06197 -0.14791 -0.00012 0.02139 8 R8 -0.00315 -0.00235 0.00006 0.02363 9 R9 0.02563 -0.01490 -0.00010 0.02683 10 R10 0.00781 -0.00215 0.00010 0.03056 11 R11 -0.19436 0.46630 -0.00015 0.03295 12 R12 0.00480 0.02976 -0.00020 0.03418 13 R13 -0.00152 -0.00330 0.00036 0.03560 14 R14 -0.00329 0.00375 0.00018 0.03822 15 R15 -0.00255 0.01347 -0.00001 0.04241 16 R16 -0.00854 -0.02197 0.00029 0.04456 17 R17 0.41028 0.22864 -0.00068 0.04977 18 R18 -0.00526 0.00892 -0.00051 0.05480 19 R19 -0.00252 0.02952 0.00050 0.05907 20 R20 0.06777 -0.12836 0.00017 0.06409 21 R21 0.01387 -0.01215 -0.00034 0.06932 22 R22 0.01221 0.03469 0.00035 0.06994 23 R23 0.01417 -0.00893 -0.00019 0.07479 24 R24 0.01987 0.01766 0.00008 0.07634 25 R25 0.00065 0.02709 0.00015 0.07777 26 R26 0.00065 0.00515 0.00027 0.08741 27 A1 -0.05080 0.01926 0.00069 0.10063 28 A2 -0.00856 0.00729 0.00020 0.10277 29 A3 0.07931 -0.09885 0.00012 0.11079 30 A4 -0.00165 0.02746 -0.00029 0.12322 31 A5 0.06514 -0.03483 -0.00075 0.13249 32 A6 0.02062 -0.01214 -0.00026 0.14640 33 A7 -0.01689 0.03653 -0.00003 0.15645 34 A8 -0.00920 -0.01137 -0.00022 0.15989 35 A9 0.03215 -0.02467 0.00044 0.17174 36 A10 -0.01824 0.02857 0.00027 0.18516 37 A11 0.02990 -0.02256 0.00061 0.19210 38 A12 -0.00714 -0.00295 0.00006 0.21715 39 A13 -0.04787 0.01897 -0.00068 0.22963 40 A14 -0.01865 0.00096 -0.00027 0.25083 41 A15 0.08882 -0.07663 -0.00043 0.26939 42 A16 -0.00369 0.03089 0.00188 0.28123 43 A17 0.04760 -0.01778 -0.00016 0.28533 44 A18 0.03567 -0.03110 -0.00042 0.31157 45 A19 -0.01767 0.01373 0.00014 0.31297 46 A20 -0.00558 0.00179 -0.00006 0.31427 47 A21 0.01044 -0.00446 0.00093 0.31533 48 A22 0.00657 0.00412 -0.00021 0.32335 49 A23 0.00256 -0.00885 0.00042 0.32705 50 A24 0.00536 -0.00819 -0.00012 0.32758 51 A25 -0.01274 0.02247 -0.00016 0.33014 52 A26 0.00050 -0.02510 0.00016 0.33062 53 A27 -0.01164 0.01797 0.00009 0.34081 54 A28 0.00314 -0.02227 -0.00022 0.34170 55 A29 0.01772 0.01751 -0.00046 0.35858 56 A30 0.00352 -0.01411 -0.00026 0.36087 57 A31 -0.06323 0.01423 -0.00072 0.38853 58 A32 0.00540 -0.00319 -0.00035 0.43084 59 A33 -0.00120 -0.02500 0.00152 0.49786 60 A34 0.08996 -0.06866 -0.00216 0.53510 61 A35 0.09908 -0.02272 0.00329 0.60897 62 A36 -0.05606 0.03526 0.00172 0.97510 63 A37 -0.00701 0.01590 0.00301 1.00383 64 A38 -0.03483 0.01098 0.000001000.00000 65 A39 -0.00012 0.01405 0.000001000.00000 66 A40 0.08928 -0.07862 0.000001000.00000 67 A41 0.10286 -0.06772 0.000001000.00000 68 A42 -0.05051 0.02581 0.000001000.00000 69 A43 -0.02082 0.03580 0.000001000.00000 70 A44 -0.02617 0.00499 0.000001000.00000 71 A45 0.08106 -0.03171 0.000001000.00000 72 A46 -0.11067 0.02638 0.000001000.00000 73 A47 0.05007 -0.02478 0.000001000.00000 74 A48 0.01435 -0.02415 0.000001000.00000 75 A49 -0.00856 -0.00025 0.000001000.00000 76 A50 -0.00592 0.02494 0.000001000.00000 77 A51 0.00853 -0.02514 0.000001000.00000 78 A52 -0.00318 0.01641 0.000001000.00000 79 A53 -0.00537 0.00865 0.000001000.00000 80 D1 0.14396 -0.13378 0.000001000.00000 81 D2 0.18749 -0.13279 0.000001000.00000 82 D3 -0.04186 0.03621 0.000001000.00000 83 D4 0.00166 0.03719 0.000001000.00000 84 D5 0.02952 -0.03738 0.000001000.00000 85 D6 0.07304 -0.03640 0.000001000.00000 86 D7 -0.16426 0.15682 0.000001000.00000 87 D8 -0.16788 0.12553 0.000001000.00000 88 D9 -0.16949 0.10459 0.000001000.00000 89 D10 0.01411 -0.00141 0.000001000.00000 90 D11 0.01048 -0.03270 0.000001000.00000 91 D12 0.00887 -0.05364 0.000001000.00000 92 D13 -0.04356 0.02396 0.000001000.00000 93 D14 -0.04719 -0.00733 0.000001000.00000 94 D15 -0.04880 -0.02827 0.000001000.00000 95 D16 -0.00847 0.01325 0.000001000.00000 96 D17 0.01359 0.01113 0.000001000.00000 97 D18 0.01179 0.02943 0.000001000.00000 98 D19 0.01701 0.01932 0.000001000.00000 99 D20 0.03907 0.01719 0.000001000.00000 100 D21 0.03728 0.03549 0.000001000.00000 101 D22 -0.00001 0.00122 0.000001000.00000 102 D23 0.02205 -0.00091 0.000001000.00000 103 D24 0.02026 0.01740 0.000001000.00000 104 D25 0.02046 -0.00872 0.000001000.00000 105 D26 0.04848 0.01068 0.000001000.00000 106 D27 -0.01867 -0.01099 0.000001000.00000 107 D28 0.00935 0.00841 0.000001000.00000 108 D29 -0.15888 0.12752 0.000001000.00000 109 D30 0.03366 -0.01845 0.000001000.00000 110 D31 -0.05915 0.06445 0.000001000.00000 111 D32 -0.19089 0.11007 0.000001000.00000 112 D33 0.00165 -0.03590 0.000001000.00000 113 D34 -0.09116 0.04700 0.000001000.00000 114 D35 0.12588 -0.10250 0.000001000.00000 115 D36 0.11721 -0.08559 0.000001000.00000 116 D37 0.12646 -0.09687 0.000001000.00000 117 D38 -0.06045 0.02981 0.000001000.00000 118 D39 -0.06912 0.04672 0.000001000.00000 119 D40 -0.05987 0.03544 0.000001000.00000 120 D41 0.00495 -0.00620 0.000001000.00000 121 D42 -0.00371 0.01071 0.000001000.00000 122 D43 0.00554 -0.00056 0.000001000.00000 123 D44 0.02066 0.01133 0.000001000.00000 124 D45 -0.00303 0.01440 0.000001000.00000 125 D46 -0.01114 0.01034 0.000001000.00000 126 D47 0.00044 0.00965 0.000001000.00000 127 D48 -0.02325 0.01272 0.000001000.00000 128 D49 -0.03136 0.00866 0.000001000.00000 129 D50 0.01801 0.02908 0.000001000.00000 130 D51 -0.00568 0.03215 0.000001000.00000 131 D52 -0.01379 0.02809 0.000001000.00000 132 D53 0.02983 -0.03337 0.000001000.00000 133 D54 0.03522 -0.00058 0.000001000.00000 134 D55 0.01882 0.01962 0.000001000.00000 135 D56 0.04503 -0.04895 0.000001000.00000 136 D57 0.05042 -0.01616 0.000001000.00000 137 D58 0.03402 0.00404 0.000001000.00000 138 D59 0.03340 -0.03632 0.000001000.00000 139 D60 0.03879 -0.00352 0.000001000.00000 140 D61 0.02239 0.01668 0.000001000.00000 141 D62 -0.01236 0.04380 0.000001000.00000 142 D63 -0.00026 -0.00954 0.000001000.00000 143 D64 -0.01585 0.01582 0.000001000.00000 144 D65 -0.02208 0.01802 0.000001000.00000 145 D66 -0.03288 0.04170 0.000001000.00000 146 D67 -0.02974 0.01723 0.000001000.00000 147 D68 0.10260 -0.04401 0.000001000.00000 148 D69 0.01439 -0.02847 0.000001000.00000 149 D70 0.00784 -0.00102 0.000001000.00000 150 D71 -0.01705 0.03061 0.000001000.00000 151 D72 -0.00541 0.07149 0.000001000.00000 152 D73 -0.00521 -0.02205 0.000001000.00000 153 D74 0.08990 -0.10288 0.000001000.00000 154 D75 -0.11247 0.03308 0.000001000.00000 155 D76 -0.09546 0.07193 0.000001000.00000 156 D77 -0.00035 -0.00890 0.000001000.00000 157 D78 -0.20272 0.12706 0.000001000.00000 158 D79 0.10285 -0.05111 0.000001000.00000 159 D80 0.19796 -0.13195 0.000001000.00000 160 D81 -0.00441 0.00402 0.000001000.00000 161 D82 0.04873 -0.05295 0.000001000.00000 162 D83 0.03399 -0.10475 0.000001000.00000 163 D84 0.01345 -0.02156 0.000001000.00000 164 D85 -0.00129 -0.07336 0.000001000.00000 165 D86 0.20740 -0.14534 0.000001000.00000 166 D87 0.19266 -0.19715 0.000001000.00000 167 D88 -0.04152 0.01490 0.000001000.00000 168 D89 -0.03325 -0.01939 0.000001000.00000 169 D90 0.04154 -0.01006 0.000001000.00000 170 D91 -0.00609 0.01503 0.000001000.00000 171 D92 0.00219 -0.01926 0.000001000.00000 172 D93 -0.15506 0.12274 0.000001000.00000 173 D94 -0.20268 0.14783 0.000001000.00000 174 D95 -0.19441 0.11354 0.000001000.00000 RFO step: Lambda0=6.715957782D-06 Lambda=-1.56837783D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.04503243 RMS(Int)= 0.00199711 Iteration 2 RMS(Cart)= 0.00207652 RMS(Int)= 0.00076788 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00076785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63213 -0.00015 0.00000 0.00613 0.00640 2.63853 R2 2.81139 0.00127 0.00000 0.02401 0.02358 2.83497 R3 2.08151 0.00030 0.00000 0.00813 0.00813 2.08964 R4 4.14230 -0.00023 0.00000 -0.08372 -0.08455 4.05775 R5 2.63871 0.00123 0.00000 0.00254 0.00272 2.64143 R6 2.07771 0.00005 0.00000 0.00007 0.00007 2.07778 R7 2.63640 0.00006 0.00000 0.00983 0.00971 2.64612 R8 2.07803 -0.00007 0.00000 -0.00218 -0.00218 2.07585 R9 2.81770 0.00003 0.00000 -0.00029 -0.00120 2.81649 R10 2.08413 -0.00014 0.00000 -0.00111 -0.00111 2.08302 R11 4.05951 0.00097 0.00000 -0.00030 0.00043 4.05993 R12 2.87499 0.00107 0.00000 0.01162 0.01082 2.88581 R13 2.12383 0.00012 0.00000 0.00555 0.00555 2.12938 R14 2.12773 0.00003 0.00000 -0.00195 -0.00195 2.12578 R15 2.12590 0.00054 0.00000 0.01425 0.01425 2.14016 R16 2.12125 0.00071 0.00000 0.00521 0.00467 2.12592 R17 4.57496 0.00035 0.00000 -0.13473 -0.13408 4.44088 R18 2.66093 0.00225 0.00000 0.02284 0.02294 2.68388 R19 2.66113 0.00138 0.00000 0.01614 0.01681 2.67794 R20 2.65941 0.00312 0.00000 0.04870 0.04886 2.70827 R21 2.06599 0.00001 0.00000 -0.00417 -0.00417 2.06182 R22 2.81330 0.00083 0.00000 0.00401 0.00436 2.81765 R23 2.06402 0.00019 0.00000 0.00150 0.00150 2.06552 R24 2.81210 0.00043 0.00000 0.00222 0.00236 2.81446 R25 2.30511 0.00207 0.00000 0.01166 0.01166 2.31677 R26 2.30496 0.00192 0.00000 0.01156 0.01156 2.31651 A1 2.09230 -0.00014 0.00000 -0.00818 -0.00914 2.08316 A2 2.10577 -0.00005 0.00000 -0.03799 -0.04186 2.06391 A3 1.62947 -0.00004 0.00000 0.00624 0.00645 1.63593 A4 2.02513 0.00010 0.00000 -0.00322 -0.00841 2.01673 A5 1.71617 0.00018 0.00000 0.00621 0.00582 1.72200 A6 1.69240 0.00010 0.00000 0.12235 0.12328 1.81569 A7 2.06202 0.00009 0.00000 0.00203 0.00174 2.06376 A8 2.10942 -0.00020 0.00000 -0.00893 -0.00882 2.10060 A9 2.09916 0.00014 0.00000 0.00430 0.00426 2.10342 A10 2.06017 0.00019 0.00000 0.00348 0.00290 2.06307 A11 2.10126 0.00001 0.00000 -0.00009 0.00017 2.10143 A12 2.10817 -0.00017 0.00000 -0.00427 -0.00401 2.10417 A13 2.08948 -0.00012 0.00000 0.00391 0.00387 2.09335 A14 2.10288 0.00009 0.00000 -0.01470 -0.01408 2.08880 A15 1.62118 -0.00017 0.00000 -0.03364 -0.03350 1.58768 A16 2.01782 0.00005 0.00000 -0.00310 -0.00434 2.01348 A17 1.74757 0.00019 0.00000 0.02120 0.02097 1.76853 A18 1.70391 -0.00005 0.00000 0.04791 0.04790 1.75181 A19 1.98184 0.00035 0.00000 0.00171 0.00128 1.98312 A20 1.92349 -0.00010 0.00000 -0.01829 -0.01842 1.90507 A21 1.87536 -0.00023 0.00000 0.01604 0.01607 1.89143 A22 1.91931 -0.00001 0.00000 -0.01208 -0.01223 1.90708 A23 1.90457 -0.00007 0.00000 0.01435 0.01433 1.91890 A24 1.85432 0.00005 0.00000 -0.00072 -0.00058 1.85373 A25 1.98004 -0.00025 0.00000 -0.00130 -0.00049 1.97954 A26 1.87468 0.00021 0.00000 0.00072 0.00083 1.87551 A27 1.90861 0.00023 0.00000 0.05756 0.05749 1.96611 A28 1.90319 -0.00003 0.00000 0.01546 0.01497 1.91816 A29 1.92450 0.00030 0.00000 -0.00890 -0.01088 1.91362 A30 1.86893 -0.00048 0.00000 -0.06796 -0.06713 1.80181 A31 1.88276 -0.00062 0.00000 -0.06536 -0.06668 1.81609 A32 1.88073 0.00115 0.00000 0.02054 0.01985 1.90059 A33 1.87996 -0.00055 0.00000 -0.01671 -0.01663 1.86332 A34 1.58301 0.00035 0.00000 0.00694 0.00680 1.58981 A35 1.72334 -0.00018 0.00000 -0.02811 -0.02792 1.69543 A36 2.19298 0.00001 0.00000 0.00590 0.00578 2.19877 A37 1.86709 0.00043 0.00000 0.00456 0.00383 1.87092 A38 2.10166 -0.00028 0.00000 0.00785 0.00797 2.10963 A39 1.86881 0.00017 0.00000 0.01540 0.01531 1.88412 A40 1.52848 0.00009 0.00000 0.05250 0.05180 1.58028 A41 1.78634 -0.00047 0.00000 -0.06129 -0.06128 1.72506 A42 2.20230 0.00006 0.00000 -0.00053 -0.00153 2.20077 A43 1.86600 0.00004 0.00000 0.00013 0.00007 1.86607 A44 2.09951 -0.00001 0.00000 -0.00760 -0.00657 2.09294 A45 1.61683 -0.00034 0.00000 -0.04479 -0.04492 1.57191 A46 1.58205 0.00067 0.00000 0.08384 0.08475 1.66680 A47 1.54046 -0.00041 0.00000 -0.06225 -0.06240 1.47806 A48 1.90599 -0.00071 0.00000 -0.01236 -0.01253 1.89346 A49 2.02350 0.00064 0.00000 0.00576 0.00519 2.02869 A50 2.35353 0.00008 0.00000 0.00696 0.00750 2.36104 A51 1.90466 -0.00090 0.00000 -0.01453 -0.01533 1.88933 A52 2.02506 0.00099 0.00000 0.01992 0.01923 2.04429 A53 2.35347 -0.00009 0.00000 -0.00549 -0.00607 2.34739 D1 0.58571 -0.00002 0.00000 0.03552 0.03502 0.62072 D2 -2.72527 0.00018 0.00000 0.01857 0.01771 -2.70755 D3 -2.93537 -0.00027 0.00000 -0.11520 -0.11306 -3.04842 D4 0.03684 -0.00007 0.00000 -0.13215 -0.13036 -0.09352 D5 -1.18758 -0.00018 0.00000 0.02599 0.02607 -1.16151 D6 1.78462 0.00001 0.00000 0.00904 0.00877 1.79339 D7 -0.58629 0.00015 0.00000 0.00908 0.00932 -0.57697 D8 1.51827 0.00009 0.00000 0.02816 0.02843 1.54669 D9 -2.74248 -0.00024 0.00000 -0.02178 -0.02116 -2.76364 D10 2.91785 0.00042 0.00000 0.16038 0.16059 3.07844 D11 -1.26078 0.00037 0.00000 0.17946 0.17970 -1.08108 D12 0.76167 0.00003 0.00000 0.12952 0.13011 0.89177 D13 1.13758 0.00018 0.00000 0.01824 0.01819 1.15577 D14 -3.04105 0.00013 0.00000 0.03733 0.03729 -3.00376 D15 -1.01861 -0.00021 0.00000 -0.01262 -0.01230 -1.03090 D16 0.96981 0.00011 0.00000 -0.01333 -0.01373 0.95608 D17 -1.25091 -0.00002 0.00000 -0.03411 -0.03558 -1.28649 D18 2.92912 0.00001 0.00000 -0.03344 -0.03403 2.89509 D19 -1.13962 0.00023 0.00000 -0.00722 -0.00666 -1.14629 D20 2.92284 0.00010 0.00000 -0.02800 -0.02851 2.89433 D21 0.81968 0.00013 0.00000 -0.02733 -0.02696 0.79272 D22 3.08943 0.00006 0.00000 -0.03330 -0.03286 3.05657 D23 0.86870 -0.00007 0.00000 -0.05408 -0.05470 0.81400 D24 -1.23445 -0.00004 0.00000 -0.05342 -0.05315 -1.28760 D25 0.02548 -0.00018 0.00000 -0.05910 -0.05913 -0.03365 D26 2.99209 0.00003 0.00000 -0.06514 -0.06539 2.92670 D27 -2.94777 -0.00034 0.00000 -0.04093 -0.04048 -2.98825 D28 0.01885 -0.00013 0.00000 -0.04696 -0.04674 -0.02789 D29 -0.60908 0.00023 0.00000 0.03566 0.03548 -0.57359 D30 2.95112 0.00017 0.00000 0.07428 0.07422 3.02533 D31 1.19537 0.00032 0.00000 0.04098 0.04056 1.23593 D32 2.70822 0.00000 0.00000 0.04127 0.04132 2.74954 D33 -0.01478 -0.00006 0.00000 0.07989 0.08005 0.06527 D34 -1.77052 0.00009 0.00000 0.04660 0.04640 -1.72413 D35 0.55722 -0.00016 0.00000 0.00721 0.00735 0.56456 D36 2.71927 0.00000 0.00000 -0.02156 -0.02155 2.69772 D37 -1.55066 -0.00012 0.00000 -0.02304 -0.02312 -1.57378 D38 -2.98333 -0.00009 0.00000 -0.03241 -0.03216 -3.01550 D39 -0.82128 0.00007 0.00000 -0.06117 -0.06106 -0.88234 D40 1.19198 -0.00006 0.00000 -0.06266 -0.06263 1.12935 D41 -1.17516 -0.00004 0.00000 0.03308 0.03324 -1.14192 D42 0.98689 0.00013 0.00000 0.00431 0.00435 0.99124 D43 3.00015 0.00000 0.00000 0.00283 0.00277 3.00292 D44 -1.09805 0.00026 0.00000 -0.01756 -0.01710 -1.11515 D45 1.13611 0.00026 0.00000 -0.01272 -0.01247 1.12364 D46 -3.03627 0.00002 0.00000 -0.00644 -0.00607 -3.04234 D47 1.01170 0.00012 0.00000 -0.01805 -0.01799 0.99371 D48 -3.03733 0.00013 0.00000 -0.01321 -0.01336 -3.05069 D49 -0.92652 -0.00012 0.00000 -0.00692 -0.00696 -0.93348 D50 3.06836 0.00021 0.00000 -0.00301 -0.00228 3.06608 D51 -0.98067 0.00022 0.00000 0.00183 0.00235 -0.97832 D52 1.13014 -0.00003 0.00000 0.00811 0.00875 1.13889 D53 0.02467 -0.00007 0.00000 -0.02612 -0.02602 -0.00136 D54 -2.06371 -0.00015 0.00000 -0.03696 -0.03730 -2.10100 D55 2.17214 0.00028 0.00000 0.04147 0.04104 2.21318 D56 -2.13965 -0.00018 0.00000 0.00597 0.00626 -2.13340 D57 2.05516 -0.00026 0.00000 -0.00486 -0.00502 2.05014 D58 0.00782 0.00017 0.00000 0.07356 0.07332 0.08113 D59 2.11602 -0.00019 0.00000 0.00541 0.00574 2.12176 D60 0.02765 -0.00026 0.00000 -0.00542 -0.00553 0.02212 D61 -2.01970 0.00017 0.00000 0.07300 0.07280 -1.94689 D62 0.81684 -0.00046 0.00000 -0.03450 -0.03295 0.78388 D63 -1.37180 -0.00051 0.00000 -0.06711 -0.06640 -1.43820 D64 2.84294 -0.00036 0.00000 -0.04086 -0.04143 2.80151 D65 1.73642 -0.00023 0.00000 0.02936 0.02647 1.76289 D66 -0.17051 0.00046 0.00000 0.03857 0.03828 -0.13223 D67 -2.52408 0.00039 0.00000 0.03337 0.03449 -2.48959 D68 -1.61774 -0.00033 0.00000 -0.11110 -0.11215 -1.72990 D69 -0.01897 0.00022 0.00000 -0.03855 -0.03851 -0.05749 D70 3.10600 0.00026 0.00000 -0.02030 -0.02064 3.08536 D71 0.02425 -0.00019 0.00000 0.06385 0.06387 0.08812 D72 -3.11574 -0.00028 0.00000 0.12165 0.12280 -2.99294 D73 0.07439 -0.00014 0.00000 0.01437 0.01443 0.08881 D74 1.81585 0.00014 0.00000 0.09537 0.09495 1.91080 D75 -1.82981 0.00030 0.00000 0.07701 0.07717 -1.75264 D76 -1.74378 -0.00016 0.00000 0.01582 0.01615 -1.72763 D77 -0.00232 0.00012 0.00000 0.09682 0.09667 0.09435 D78 2.63521 0.00029 0.00000 0.07845 0.07889 2.71409 D79 1.91265 -0.00039 0.00000 -0.02210 -0.02189 1.89076 D80 -2.62907 -0.00011 0.00000 0.05890 0.05864 -2.57043 D81 0.00846 0.00006 0.00000 0.04053 0.04085 0.04931 D82 1.92802 -0.00045 0.00000 -0.09338 -0.09264 1.83539 D83 -1.21560 -0.00032 0.00000 -0.16660 -0.16615 -1.38175 D84 -0.02048 0.00009 0.00000 -0.06563 -0.06503 -0.08551 D85 3.11908 0.00022 0.00000 -0.13885 -0.13855 2.98053 D86 -2.67959 -0.00021 0.00000 -0.10054 -0.10004 -2.77962 D87 0.45997 -0.00009 0.00000 -0.17376 -0.17355 0.28642 D88 -1.95524 -0.00018 0.00000 0.00574 0.00494 -1.95030 D89 1.20743 -0.00024 0.00000 -0.01733 -0.01774 1.18970 D90 1.62963 -0.00033 0.00000 -0.02137 -0.02236 1.60727 D91 0.00616 -0.00017 0.00000 -0.00286 -0.00306 0.00309 D92 -3.11436 -0.00024 0.00000 -0.02592 -0.02574 -3.14010 D93 -1.98040 -0.00015 0.00000 -0.03617 -0.03725 -2.01764 D94 2.67932 0.00000 0.00000 -0.01765 -0.01795 2.66137 D95 -0.44120 -0.00006 0.00000 -0.04072 -0.04063 -0.48182 Item Value Threshold Converged? Maximum Force 0.003117 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.233948 0.001800 NO RMS Displacement 0.044884 0.001200 NO Predicted change in Energy=-4.665335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608121 -4.591032 3.197158 2 6 0 -1.323183 -5.789893 3.227662 3 6 0 -2.631322 -5.792581 2.735157 4 6 0 -3.168007 -4.583585 2.275768 5 6 0 -2.766499 -3.299853 2.917786 6 6 0 -1.330025 -3.297820 3.436044 7 1 0 0.454565 -4.607467 3.502446 8 1 0 -0.813328 -6.735144 3.463201 9 1 0 -3.154957 -6.740973 2.553380 10 1 0 -4.153393 -4.576560 1.781804 11 1 0 -2.895984 -2.460032 2.177748 12 1 0 -1.323116 -3.105974 4.552176 13 1 0 -0.778706 -2.410406 3.018739 14 1 0 -3.479232 -3.087409 3.761772 15 8 0 -1.176876 -2.383809 0.300683 16 6 0 -1.875509 -4.619766 0.559998 17 6 0 -0.532645 -4.527865 1.052146 18 1 0 -2.361187 -5.522856 0.187203 19 1 0 0.212160 -5.327807 1.044414 20 6 0 -0.103856 -3.112025 0.879846 21 8 0 0.916745 -2.475833 1.117903 22 6 0 -2.241385 -3.277372 0.023991 23 8 0 -3.184446 -2.839363 -0.625228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396248 0.000000 3 C 2.398021 1.397783 0.000000 4 C 2.720667 2.400970 1.400265 0.000000 5 C 2.530570 2.894734 2.503062 1.490425 0.000000 6 C 1.500203 2.500779 2.899733 2.525393 1.527106 7 H 1.105791 2.152679 3.393513 3.824701 3.525186 8 H 2.170278 1.099514 2.173378 3.403486 3.989183 9 H 3.394564 2.171315 1.098491 2.175215 3.482097 10 H 3.817379 3.401877 2.168937 1.102286 2.200889 11 H 3.288567 3.829360 3.389194 2.143148 1.126819 12 H 2.133703 2.992951 3.497259 3.281614 2.189103 13 H 2.194553 3.429436 3.866745 3.314133 2.180052 14 H 3.289825 3.498177 3.015103 2.131575 1.124915 15 O 3.685768 4.493330 4.434163 3.564348 3.196133 16 C 2.926040 2.964910 2.584195 2.148424 2.845206 17 C 2.147269 2.636387 2.972621 2.906112 3.158912 18 H 3.605740 3.223841 2.576391 2.428022 3.544306 19 H 2.418678 2.708759 3.340661 3.673640 4.061346 20 C 2.794938 3.764303 4.125002 3.674657 3.358294 21 O 3.335054 4.522317 5.119092 4.740092 4.181492 22 C 3.802926 4.173651 3.718703 2.763209 2.941140 23 O 4.931169 5.197566 4.507730 3.385020 3.597177 6 7 8 9 10 6 C 0.000000 7 H 2.214576 0.000000 8 H 3.476048 2.477116 0.000000 9 H 3.995594 4.298980 2.512177 0.000000 10 H 3.513273 4.918825 4.317709 2.505371 0.000000 11 H 2.176562 4.194339 4.926097 4.305186 2.493500 12 H 1.132521 2.552757 3.823170 4.534760 4.224695 13 H 1.124989 2.565542 4.347655 4.961546 4.196516 14 H 2.183910 4.225232 4.527931 3.861851 2.567555 15 O 3.269458 4.225818 5.391456 5.288887 3.982653 16 C 3.211967 3.753318 3.745883 3.179635 2.585233 17 C 2.798534 2.642894 3.280861 3.745407 3.693858 18 H 4.070509 4.444911 3.820690 2.777169 2.578803 19 H 3.495579 2.572852 2.980395 3.951138 4.490676 20 C 2.841154 3.070213 4.506003 5.027842 4.399675 21 O 3.331278 3.231643 5.160941 6.068836 5.528120 22 C 3.531728 4.597494 5.081703 4.385083 2.904061 23 O 4.488094 5.779817 6.124913 5.032592 3.122582 11 12 13 14 15 11 H 0.000000 12 H 2.920456 0.000000 13 H 2.278726 1.769641 0.000000 14 H 1.800809 2.296501 2.881541 0.000000 15 O 2.546472 4.314870 2.747194 4.216045 0.000000 16 C 2.884950 4.305135 3.482765 3.895049 2.356870 17 C 3.335908 3.859641 2.900287 4.254334 2.361504 18 H 3.691770 5.096263 4.495463 4.467546 3.356946 19 H 4.378257 4.426964 3.659372 5.101940 3.339114 20 C 3.147319 3.869449 2.350011 4.438385 1.420246 21 O 3.957325 4.148288 2.547943 5.166110 2.249348 22 C 2.394831 4.623533 3.443774 3.942000 1.417107 23 O 2.843199 5.508280 4.387492 4.403885 2.257250 16 17 18 19 20 16 C 0.000000 17 C 1.433157 0.000000 18 H 1.091069 2.254263 0.000000 19 H 2.257065 1.093025 2.719370 0.000000 20 C 2.348263 1.489346 3.374523 2.244246 0.000000 21 O 3.564322 2.513143 4.571148 2.938638 1.225984 22 C 1.491037 2.353854 2.254593 3.356402 2.308432 23 O 2.507571 3.563238 2.922145 4.529569 3.439422 21 22 23 21 O 0.000000 22 C 3.436989 0.000000 23 O 4.471065 1.225847 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485194 -1.272974 -0.010477 2 6 0 -2.361132 -0.437378 -0.706194 3 6 0 -2.205922 0.944959 -0.568895 4 6 0 -1.206573 1.416529 0.291143 5 6 0 -0.853907 0.644078 1.516015 6 6 0 -1.007422 -0.866443 1.352268 7 1 0 -1.549158 -2.362539 -0.188045 8 1 0 -3.031180 -0.850464 -1.473870 9 1 0 -2.732105 1.633253 -1.244222 10 1 0 -0.988876 2.496222 0.334804 11 1 0 0.208203 0.880287 1.809015 12 1 0 -1.754244 -1.262040 2.106167 13 1 0 -0.049437 -1.377946 1.645919 14 1 0 -1.500977 1.006070 2.362003 15 8 0 2.004197 -0.131057 0.313654 16 6 0 0.322772 0.768404 -1.071487 17 6 0 0.228087 -0.659452 -1.150223 18 1 0 -0.021332 1.476277 -1.827093 19 1 0 -0.124705 -1.234973 -2.009884 20 6 0 1.296727 -1.213679 -0.273302 21 8 0 1.674721 -2.338571 0.034556 22 6 0 1.491993 1.085381 -0.202212 23 8 0 2.099486 2.112040 0.079965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2070333 0.8960425 0.6815226 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9027913995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999427 -0.018134 -0.004389 0.028232 Ang= -3.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.470804622755E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 -0.002952914 0.011094089 0.001329005 2 6 -0.009620249 -0.003935714 -0.005856764 3 6 0.007251174 0.000300411 0.003979025 4 6 0.003385461 -0.002630794 -0.000390479 5 6 0.005186471 0.001067869 -0.001649835 6 6 -0.001864262 -0.002252011 0.005710130 7 1 -0.000382622 0.002518228 -0.005894035 8 1 -0.000610695 -0.000144430 0.000730975 9 1 -0.001061043 -0.000338567 0.001474034 10 1 0.000684005 0.000147181 -0.002319583 11 1 -0.000305617 0.000228623 0.001600267 12 1 -0.002284119 -0.003491526 -0.002701439 13 1 0.001366483 -0.003418646 -0.002528885 14 1 0.000857175 -0.001213099 0.000306569 15 8 0.000458803 -0.002728981 -0.001349184 16 6 0.008282478 0.007548865 0.010859555 17 6 -0.011226544 0.003054225 0.002614078 18 1 0.001746504 -0.000246503 -0.002334754 19 1 -0.001641222 -0.000464432 -0.000840121 20 6 -0.003435310 0.003829095 -0.005056937 21 8 -0.012184049 -0.006154273 -0.003536977 22 6 0.007712752 -0.000818922 -0.004716445 23 8 0.010637339 -0.001950687 0.010571802 ------------------------------------------------------------------- Cartesian Forces: Max 0.012184049 RMS 0.004670786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016989655 RMS 0.003027671 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07420 -0.00335 0.01079 0.01192 0.01888 Eigenvalues --- 0.01992 0.02041 0.02374 0.02681 0.03091 Eigenvalues --- 0.03160 0.03460 0.03530 0.03790 0.04228 Eigenvalues --- 0.04283 0.04926 0.05400 0.05950 0.06530 Eigenvalues --- 0.06831 0.07055 0.07277 0.07619 0.07866 Eigenvalues --- 0.08786 0.09963 0.10222 0.11173 0.12079 Eigenvalues --- 0.13048 0.14741 0.15608 0.15974 0.17113 Eigenvalues --- 0.18504 0.19234 0.21548 0.22948 0.25016 Eigenvalues --- 0.26983 0.28237 0.28650 0.31083 0.31298 Eigenvalues --- 0.31421 0.31557 0.32342 0.32732 0.32767 Eigenvalues --- 0.33011 0.33062 0.34081 0.34181 0.35795 Eigenvalues --- 0.36082 0.39027 0.43112 0.50199 0.53666 Eigenvalues --- 0.61775 0.97762 1.011011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D7 D94 1 0.49508 0.44656 0.19581 0.16932 0.16285 D87 D1 R1 R7 D80 1 -0.15752 -0.15285 -0.14743 -0.14636 -0.14423 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06205 -0.14743 -0.00578 -0.07420 2 R2 0.00776 -0.01951 0.00061 -0.00335 3 R3 0.00664 0.00024 0.00434 0.01079 4 R4 -0.16867 0.49508 0.00453 0.01192 5 R5 -0.03670 0.09660 -0.00106 0.01888 6 R6 -0.00292 -0.00004 -0.00125 0.01992 7 R7 0.05794 -0.14636 0.00055 0.02041 8 R8 -0.00265 -0.00220 -0.00005 0.02374 9 R9 0.02445 -0.01315 0.00137 0.02681 10 R10 0.00755 -0.00188 0.00080 0.03091 11 R11 -0.16918 0.44656 0.00171 0.03160 12 R12 0.00257 0.03106 0.00253 0.03460 13 R13 -0.00219 -0.00401 0.00018 0.03530 14 R14 -0.00282 0.00430 -0.00218 0.03790 15 R15 -0.00435 0.01090 0.00038 0.04228 16 R16 -0.00692 -0.02217 0.00013 0.04283 17 R17 0.44652 0.19581 0.00076 0.04926 18 R18 -0.00724 0.00916 0.00044 0.05400 19 R19 -0.00485 0.03023 0.00188 0.05950 20 R20 0.05704 -0.12779 -0.00094 0.06530 21 R21 0.01366 -0.01120 0.00037 0.06831 22 R22 0.00985 0.03641 -0.00058 0.07055 23 R23 0.01314 -0.00915 -0.00057 0.07277 24 R24 0.01691 0.01848 0.00054 0.07619 25 R25 -0.00095 0.02761 -0.00012 0.07866 26 R26 -0.00094 0.00616 -0.00041 0.08786 27 A1 -0.05097 0.02893 0.00043 0.09963 28 A2 -0.01194 0.02493 -0.00032 0.10222 29 A3 0.07719 -0.10110 0.00020 0.11173 30 A4 -0.01045 0.03871 -0.00038 0.12079 31 A5 0.06418 -0.04407 -0.00134 0.13048 32 A6 -0.00047 -0.03565 -0.00122 0.14741 33 A7 -0.01551 0.03543 -0.00040 0.15608 34 A8 -0.00796 -0.00961 0.00020 0.15974 35 A9 0.02983 -0.02339 -0.00021 0.17113 36 A10 -0.01737 0.02765 0.00011 0.18504 37 A11 0.02821 -0.02280 0.00075 0.19234 38 A12 -0.00676 -0.00304 0.00479 0.21548 39 A13 -0.04746 0.01691 0.00286 0.22948 40 A14 -0.01817 0.00540 0.00185 0.25016 41 A15 0.09223 -0.06795 0.00183 0.26983 42 A16 -0.00672 0.03226 -0.00790 0.28237 43 A17 0.04389 -0.01885 -0.00496 0.28650 44 A18 0.02548 -0.03761 -0.00068 0.31083 45 A19 -0.01670 0.01303 -0.00052 0.31298 46 A20 -0.00206 0.00452 0.00016 0.31421 47 A21 0.00689 -0.00839 -0.00392 0.31557 48 A22 0.00704 0.00645 -0.00249 0.32342 49 A23 0.00106 -0.01080 0.00213 0.32732 50 A24 0.00514 -0.00611 -0.00315 0.32767 51 A25 -0.01143 0.02013 0.00118 0.33011 52 A26 -0.00150 -0.01724 0.00079 0.33062 53 A27 -0.01756 -0.00144 -0.00028 0.34081 54 A28 0.00146 -0.02232 0.00174 0.34181 55 A29 0.01828 0.01639 0.00287 0.35795 56 A30 0.01284 0.00062 0.00024 0.36082 57 A31 -0.04835 0.05332 0.00739 0.39027 58 A32 0.00298 -0.00388 -0.00053 0.43112 59 A33 0.00010 -0.01996 -0.01254 0.50199 60 A34 0.08443 -0.06946 0.01078 0.53666 61 A35 0.10087 -0.01815 -0.01962 0.61775 62 A36 -0.05257 0.03194 -0.01061 0.97762 63 A37 -0.00503 0.01568 -0.02214 1.01101 64 A38 -0.03172 0.00599 0.000001000.00000 65 A39 -0.00304 0.00801 0.000001000.00000 66 A40 0.07964 -0.09218 0.000001000.00000 67 A41 0.10972 -0.04798 0.000001000.00000 68 A42 -0.05078 0.02912 0.000001000.00000 69 A43 -0.02072 0.03564 0.000001000.00000 70 A44 -0.02444 0.00537 0.000001000.00000 71 A45 0.09162 -0.03181 0.000001000.00000 72 A46 -0.12788 0.00348 0.000001000.00000 73 A47 0.05997 0.00693 0.000001000.00000 74 A48 0.01594 -0.02439 0.000001000.00000 75 A49 -0.00749 0.00126 0.000001000.00000 76 A50 -0.00844 0.02310 0.000001000.00000 77 A51 0.00920 -0.02566 0.000001000.00000 78 A52 -0.00564 0.01501 0.000001000.00000 79 A53 -0.00374 0.00917 0.000001000.00000 80 D1 0.13491 -0.15285 0.000001000.00000 81 D2 0.17626 -0.14069 0.000001000.00000 82 D3 -0.01745 0.04716 0.000001000.00000 83 D4 0.02389 0.05932 0.000001000.00000 84 D5 0.02438 -0.04747 0.000001000.00000 85 D6 0.06572 -0.03530 0.000001000.00000 86 D7 -0.16285 0.16932 0.000001000.00000 87 D8 -0.16934 0.14184 0.000001000.00000 88 D9 -0.16390 0.13171 0.000001000.00000 89 D10 -0.01446 -0.02155 0.000001000.00000 90 D11 -0.02095 -0.04903 0.000001000.00000 91 D12 -0.01551 -0.05915 0.000001000.00000 92 D13 -0.04665 0.03159 0.000001000.00000 93 D14 -0.05315 0.00411 0.000001000.00000 94 D15 -0.04771 -0.00602 0.000001000.00000 95 D16 -0.00727 0.01248 0.000001000.00000 96 D17 0.01509 0.01757 0.000001000.00000 97 D18 0.01393 0.03415 0.000001000.00000 98 D19 0.01777 0.01185 0.000001000.00000 99 D20 0.04013 0.01695 0.000001000.00000 100 D21 0.03896 0.03353 0.000001000.00000 101 D22 0.00534 -0.00229 0.000001000.00000 102 D23 0.02770 0.00280 0.000001000.00000 103 D24 0.02654 0.01938 0.000001000.00000 104 D25 0.03046 0.01036 0.000001000.00000 105 D26 0.05487 0.02132 0.000001000.00000 106 D27 -0.00675 -0.00336 0.000001000.00000 107 D28 0.01766 0.00760 0.000001000.00000 108 D29 -0.16189 0.11260 0.000001000.00000 109 D30 0.01793 -0.03002 0.000001000.00000 110 D31 -0.06320 0.05276 0.000001000.00000 111 D32 -0.19012 0.10374 0.000001000.00000 112 D33 -0.01029 -0.03887 0.000001000.00000 113 D34 -0.09142 0.04390 0.000001000.00000 114 D35 0.12098 -0.09371 0.000001000.00000 115 D36 0.11709 -0.07314 0.000001000.00000 116 D37 0.12581 -0.08250 0.000001000.00000 117 D38 -0.05372 0.03645 0.000001000.00000 118 D39 -0.05761 0.05702 0.000001000.00000 119 D40 -0.04889 0.04766 0.000001000.00000 120 D41 -0.00195 -0.00629 0.000001000.00000 121 D42 -0.00584 0.01428 0.000001000.00000 122 D43 0.00288 0.00492 0.000001000.00000 123 D44 0.02147 0.01147 0.000001000.00000 124 D45 -0.00144 0.01294 0.000001000.00000 125 D46 -0.01027 0.00623 0.000001000.00000 126 D47 0.00118 0.00972 0.000001000.00000 127 D48 -0.02174 0.01118 0.000001000.00000 128 D49 -0.03057 0.00448 0.000001000.00000 129 D50 0.01636 0.02581 0.000001000.00000 130 D51 -0.00656 0.02728 0.000001000.00000 131 D52 -0.01539 0.02057 0.000001000.00000 132 D53 0.03644 -0.04438 0.000001000.00000 133 D54 0.04500 -0.01992 0.000001000.00000 134 D55 0.01897 -0.01752 0.000001000.00000 135 D56 0.04539 -0.06392 0.000001000.00000 136 D57 0.05395 -0.03945 0.000001000.00000 137 D58 0.02792 -0.03705 0.000001000.00000 138 D59 0.03453 -0.05414 0.000001000.00000 139 D60 0.04309 -0.02967 0.000001000.00000 140 D61 0.01706 -0.02727 0.000001000.00000 141 D62 0.00027 0.04591 0.000001000.00000 142 D63 0.01435 0.00724 0.000001000.00000 143 D64 -0.00219 0.02530 0.000001000.00000 144 D65 -0.02422 0.00741 0.000001000.00000 145 D66 -0.04529 0.03505 0.000001000.00000 146 D67 -0.04389 0.01166 0.000001000.00000 147 D68 0.12304 -0.03042 0.000001000.00000 148 D69 0.01949 -0.03830 0.000001000.00000 149 D70 0.01036 -0.02234 0.000001000.00000 150 D71 -0.02464 0.03208 0.000001000.00000 151 D72 -0.02200 0.05252 0.000001000.00000 152 D73 -0.00619 -0.02033 0.000001000.00000 153 D74 0.07175 -0.12224 0.000001000.00000 154 D75 -0.11986 0.01549 0.000001000.00000 155 D76 -0.09269 0.07280 0.000001000.00000 156 D77 -0.01476 -0.02912 0.000001000.00000 157 D78 -0.20636 0.10862 0.000001000.00000 158 D79 0.10434 -0.04231 0.000001000.00000 159 D80 0.18227 -0.14423 0.000001000.00000 160 D81 -0.00933 -0.00650 0.000001000.00000 161 D82 0.05769 -0.03994 0.000001000.00000 162 D83 0.05445 -0.06557 0.000001000.00000 163 D84 0.02097 -0.01553 0.000001000.00000 164 D85 0.01773 -0.04115 0.000001000.00000 165 D86 0.21326 -0.13189 0.000001000.00000 166 D87 0.21002 -0.15752 0.000001000.00000 167 D88 -0.03961 0.02732 0.000001000.00000 168 D89 -0.02796 0.00694 0.000001000.00000 169 D90 0.04955 -0.00755 0.000001000.00000 170 D91 -0.00608 0.02761 0.000001000.00000 171 D92 0.00557 0.00723 0.000001000.00000 172 D93 -0.13738 0.12769 0.000001000.00000 173 D94 -0.19301 0.16285 0.000001000.00000 174 D95 -0.18136 0.14246 0.000001000.00000 RFO step: Lambda0=4.481182912D-04 Lambda=-5.64154924D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.03095991 RMS(Int)= 0.00311479 Iteration 2 RMS(Cart)= 0.00353193 RMS(Int)= 0.00029894 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00029889 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63853 0.00437 0.00000 -0.00046 -0.00052 2.63801 R2 2.83497 -0.00846 0.00000 -0.01923 -0.01928 2.81569 R3 2.08964 -0.00203 0.00000 -0.00479 -0.00479 2.08485 R4 4.05775 -0.00379 0.00000 0.02882 0.02923 4.08698 R5 2.64143 -0.01036 0.00000 0.00272 0.00259 2.64401 R6 2.07778 0.00000 0.00000 0.00152 0.00152 2.07930 R7 2.64612 -0.00131 0.00000 -0.01500 -0.01507 2.63105 R8 2.07585 0.00055 0.00000 0.00235 0.00235 2.07820 R9 2.81649 -0.00096 0.00000 -0.00468 -0.00443 2.81206 R10 2.08302 0.00043 0.00000 0.00010 0.00010 2.08312 R11 4.05993 -0.00212 0.00000 0.07934 0.07915 4.13909 R12 2.88581 -0.00744 0.00000 -0.01074 -0.01053 2.87528 R13 2.12938 -0.00085 0.00000 -0.00182 -0.00182 2.12756 R14 2.12578 -0.00054 0.00000 -0.00013 -0.00013 2.12565 R15 2.14016 -0.00327 0.00000 -0.00410 -0.00410 2.13605 R16 2.12592 -0.00043 0.00000 -0.00114 -0.00071 2.12521 R17 4.44088 0.00004 0.00000 0.24368 0.24349 4.68437 R18 2.68388 -0.01124 0.00000 -0.01513 -0.01524 2.66863 R19 2.67794 -0.01111 0.00000 -0.01407 -0.01427 2.66368 R20 2.70827 -0.01699 0.00000 -0.04012 -0.04003 2.66824 R21 2.06182 0.00022 0.00000 0.00126 0.00126 2.06308 R22 2.81765 -0.00606 0.00000 -0.00577 -0.00579 2.81186 R23 2.06552 -0.00077 0.00000 0.00001 0.00001 2.06552 R24 2.81446 -0.00424 0.00000 -0.00360 -0.00387 2.81059 R25 2.31677 -0.01402 0.00000 -0.00847 -0.00847 2.30830 R26 2.31651 -0.01448 0.00000 -0.01032 -0.01032 2.30619 A1 2.08316 0.00014 0.00000 -0.01169 -0.01179 2.07138 A2 2.06391 0.00092 0.00000 0.02273 0.02212 2.08603 A3 1.63593 -0.00094 0.00000 -0.00933 -0.00913 1.62680 A4 2.01673 -0.00059 0.00000 0.00118 0.00170 2.01843 A5 1.72200 0.00194 0.00000 0.03550 0.03519 1.75718 A6 1.81569 -0.00187 0.00000 -0.05081 -0.05033 1.76536 A7 2.06376 -0.00031 0.00000 -0.00367 -0.00382 2.05994 A8 2.10060 0.00079 0.00000 0.00642 0.00650 2.10710 A9 2.10342 -0.00047 0.00000 -0.00152 -0.00147 2.10195 A10 2.06307 -0.00122 0.00000 0.00128 0.00112 2.06419 A11 2.10143 0.00049 0.00000 0.00022 0.00031 2.10174 A12 2.10417 0.00063 0.00000 0.00010 0.00013 2.10429 A13 2.09335 0.00071 0.00000 0.00599 0.00562 2.09897 A14 2.08880 -0.00047 0.00000 0.00305 0.00264 2.09145 A15 1.58768 0.00017 0.00000 -0.00056 -0.00034 1.58734 A16 2.01348 -0.00020 0.00000 0.01084 0.01048 2.02396 A17 1.76853 -0.00057 0.00000 -0.01670 -0.01692 1.75162 A18 1.75181 0.00032 0.00000 -0.02844 -0.02834 1.72347 A19 1.98312 -0.00104 0.00000 0.00079 0.00004 1.98316 A20 1.90507 0.00138 0.00000 0.01234 0.01258 1.91765 A21 1.89143 -0.00028 0.00000 -0.00726 -0.00717 1.88426 A22 1.90708 -0.00071 0.00000 0.00770 0.00778 1.91486 A23 1.91890 0.00083 0.00000 -0.00869 -0.00848 1.91042 A24 1.85373 -0.00011 0.00000 -0.00530 -0.00534 1.84840 A25 1.97954 0.00054 0.00000 0.00299 0.00168 1.98122 A26 1.87551 -0.00043 0.00000 -0.02025 -0.01969 1.85582 A27 1.96611 -0.00136 0.00000 0.00771 0.00770 1.97381 A28 1.91816 0.00020 0.00000 -0.01097 -0.01108 1.90709 A29 1.91362 -0.00081 0.00000 0.00601 0.00696 1.92058 A30 1.80181 0.00203 0.00000 0.01421 0.01386 1.81566 A31 1.81609 0.00054 0.00000 -0.07231 -0.07159 1.74450 A32 1.90059 -0.00669 0.00000 -0.01787 -0.01798 1.88261 A33 1.86332 0.00158 0.00000 -0.00790 -0.00812 1.85521 A34 1.58981 -0.00134 0.00000 -0.01017 -0.00986 1.57995 A35 1.69543 0.00191 0.00000 0.01623 0.01594 1.71137 A36 2.19877 0.00053 0.00000 0.00785 0.00787 2.20664 A37 1.87092 -0.00233 0.00000 -0.00444 -0.00429 1.86663 A38 2.10963 0.00097 0.00000 -0.00157 -0.00165 2.10798 A39 1.88412 0.00011 0.00000 0.00826 0.00816 1.89227 A40 1.58028 0.00030 0.00000 -0.00604 -0.00601 1.57427 A41 1.72506 0.00123 0.00000 -0.01266 -0.01257 1.71249 A42 2.20077 -0.00026 0.00000 -0.00539 -0.00516 2.19561 A43 1.86607 -0.00086 0.00000 0.00094 0.00061 1.86668 A44 2.09294 0.00034 0.00000 0.01012 0.01023 2.10317 A45 1.57191 0.00169 0.00000 0.03787 0.03814 1.61005 A46 1.66680 -0.00179 0.00000 -0.00074 -0.00163 1.66517 A47 1.47806 0.00018 0.00000 -0.05343 -0.05304 1.42502 A48 1.89346 0.00408 0.00000 0.00957 0.00957 1.90303 A49 2.02869 -0.00333 0.00000 -0.00836 -0.00825 2.02044 A50 2.36104 -0.00075 0.00000 -0.00125 -0.00184 2.35919 A51 1.88933 0.00575 0.00000 0.01394 0.01365 1.90298 A52 2.04429 -0.00603 0.00000 -0.01376 -0.01408 2.03021 A53 2.34739 0.00037 0.00000 0.00265 0.00233 2.34972 D1 0.62072 0.00100 0.00000 0.01381 0.01352 0.63424 D2 -2.70755 0.00105 0.00000 0.02098 0.02077 -2.68678 D3 -3.04842 0.00177 0.00000 0.03915 0.03932 -3.00911 D4 -0.09352 0.00182 0.00000 0.04632 0.04657 -0.04695 D5 -1.16151 -0.00073 0.00000 -0.01977 -0.01970 -1.18121 D6 1.79339 -0.00068 0.00000 -0.01261 -0.01245 1.78094 D7 -0.57697 -0.00135 0.00000 -0.06427 -0.06417 -0.64114 D8 1.54669 -0.00105 0.00000 -0.09045 -0.09054 1.45615 D9 -2.76364 0.00043 0.00000 -0.08127 -0.08158 -2.84522 D10 3.07844 -0.00254 0.00000 -0.09539 -0.09518 2.98326 D11 -1.08108 -0.00224 0.00000 -0.12157 -0.12155 -1.20263 D12 0.89177 -0.00076 0.00000 -0.11239 -0.11259 0.77918 D13 1.15577 -0.00126 0.00000 -0.05698 -0.05722 1.09855 D14 -3.00376 -0.00096 0.00000 -0.08316 -0.08359 -3.08735 D15 -1.03090 0.00052 0.00000 -0.07398 -0.07463 -1.10554 D16 0.95608 0.00065 0.00000 0.01676 0.01678 0.97287 D17 -1.28649 0.00078 0.00000 0.02292 0.02275 -1.26373 D18 2.89509 0.00025 0.00000 0.01504 0.01464 2.90973 D19 -1.14629 0.00039 0.00000 0.02488 0.02507 -1.12122 D20 2.89433 0.00052 0.00000 0.03104 0.03104 2.92537 D21 0.79272 -0.00001 0.00000 0.02317 0.02292 0.81564 D22 3.05657 0.00090 0.00000 0.02639 0.02699 3.08356 D23 0.81400 0.00103 0.00000 0.03255 0.03296 0.84696 D24 -1.28760 0.00049 0.00000 0.02467 0.02484 -1.26276 D25 -0.03365 0.00081 0.00000 0.01401 0.01416 -0.01949 D26 2.92670 0.00026 0.00000 0.02392 0.02409 2.95079 D27 -2.98825 0.00062 0.00000 0.00595 0.00604 -2.98220 D28 -0.02789 0.00006 0.00000 0.01586 0.01597 -0.01192 D29 -0.57359 -0.00132 0.00000 0.00730 0.00751 -0.56609 D30 3.02533 -0.00137 0.00000 -0.04442 -0.04427 2.98106 D31 1.23593 -0.00178 0.00000 -0.01154 -0.01156 1.22437 D32 2.74954 -0.00075 0.00000 -0.00265 -0.00246 2.74708 D33 0.06527 -0.00080 0.00000 -0.05437 -0.05423 0.01104 D34 -1.72413 -0.00120 0.00000 -0.02148 -0.02152 -1.74565 D35 0.56456 0.00121 0.00000 -0.05627 -0.05636 0.50820 D36 2.69772 0.00060 0.00000 -0.03672 -0.03681 2.66091 D37 -1.57378 0.00106 0.00000 -0.04036 -0.04040 -1.61418 D38 -3.01550 0.00118 0.00000 -0.00859 -0.00842 -3.02392 D39 -0.88234 0.00057 0.00000 0.01096 0.01113 -0.87121 D40 1.12935 0.00102 0.00000 0.00732 0.00754 1.13688 D41 -1.14192 0.00116 0.00000 -0.04712 -0.04716 -1.18908 D42 0.99124 0.00055 0.00000 -0.02757 -0.02761 0.96363 D43 3.00292 0.00101 0.00000 -0.03122 -0.03119 2.97173 D44 -1.11515 -0.00103 0.00000 0.01001 0.00985 -1.10530 D45 1.12364 -0.00058 0.00000 0.01234 0.01241 1.13605 D46 -3.04234 0.00038 0.00000 0.01074 0.01067 -3.03167 D47 0.99371 -0.00034 0.00000 0.01371 0.01327 1.00698 D48 -3.05069 0.00011 0.00000 0.01604 0.01583 -3.03486 D49 -0.93348 0.00107 0.00000 0.01444 0.01409 -0.91939 D50 3.06608 -0.00063 0.00000 0.01063 0.01057 3.07665 D51 -0.97832 -0.00018 0.00000 0.01295 0.01313 -0.96519 D52 1.13889 0.00078 0.00000 0.01136 0.01139 1.15028 D53 -0.00136 0.00098 0.00000 0.08086 0.08104 0.07968 D54 -2.10100 0.00101 0.00000 0.11260 0.11270 -1.98830 D55 2.21318 -0.00108 0.00000 0.09832 0.09843 2.31161 D56 -2.13340 0.00044 0.00000 0.05872 0.05885 -2.07455 D57 2.05014 0.00047 0.00000 0.09047 0.09052 2.14066 D58 0.08113 -0.00162 0.00000 0.07618 0.07625 0.15738 D59 2.12176 0.00050 0.00000 0.06560 0.06566 2.18742 D60 0.02212 0.00054 0.00000 0.09735 0.09732 0.11944 D61 -1.94689 -0.00155 0.00000 0.08307 0.08305 -1.86384 D62 0.78388 0.00026 0.00000 0.02830 0.02704 0.81092 D63 -1.43820 0.00123 0.00000 0.01363 0.01311 -1.42509 D64 2.80151 0.00030 0.00000 0.01618 0.01542 2.81693 D65 1.76289 0.00276 0.00000 -0.00622 -0.00570 1.75719 D66 -0.13223 -0.00145 0.00000 -0.01968 -0.01936 -0.15159 D67 -2.48959 -0.00077 0.00000 -0.01614 -0.01681 -2.50640 D68 -1.72990 0.00058 0.00000 0.02133 0.02154 -1.70836 D69 -0.05749 -0.00059 0.00000 0.03363 0.03348 -0.02401 D70 3.08536 -0.00062 0.00000 0.06179 0.06162 -3.13621 D71 0.08812 0.00055 0.00000 -0.02844 -0.02839 0.05973 D72 -2.99294 -0.00059 0.00000 -0.06796 -0.06765 -3.06059 D73 0.08881 -0.00108 0.00000 -0.01606 -0.01585 0.07297 D74 1.91080 -0.00072 0.00000 -0.02008 -0.01984 1.89097 D75 -1.75264 -0.00215 0.00000 -0.00555 -0.00523 -1.75787 D76 -1.72763 -0.00086 0.00000 0.00011 0.00016 -1.72747 D77 0.09435 -0.00050 0.00000 -0.00391 -0.00382 0.09053 D78 2.71409 -0.00194 0.00000 0.01062 0.01078 2.72488 D79 1.89076 0.00077 0.00000 -0.00275 -0.00289 1.88788 D80 -2.57043 0.00113 0.00000 -0.00676 -0.00687 -2.57730 D81 0.04931 -0.00030 0.00000 0.00777 0.00773 0.05704 D82 1.83539 0.00134 0.00000 0.00788 0.00768 1.84307 D83 -1.38175 0.00250 0.00000 0.05652 0.05644 -1.32532 D84 -0.08551 -0.00050 0.00000 0.01138 0.01152 -0.07399 D85 2.98053 0.00067 0.00000 0.06002 0.06028 3.04081 D86 -2.77962 0.00111 0.00000 0.00554 0.00549 -2.77413 D87 0.28642 0.00228 0.00000 0.05418 0.05425 0.34067 D88 -1.95030 0.00020 0.00000 -0.02961 -0.02966 -1.97995 D89 1.18970 0.00023 0.00000 -0.06551 -0.06561 1.12409 D90 1.60727 0.00218 0.00000 0.01560 0.01551 1.62278 D91 0.00309 0.00055 0.00000 -0.02532 -0.02554 -0.02244 D92 -3.14010 0.00059 0.00000 -0.06122 -0.06149 3.08160 D93 -2.01764 0.00067 0.00000 0.02374 0.02389 -1.99375 D94 2.66137 -0.00096 0.00000 -0.01717 -0.01715 2.64421 D95 -0.48182 -0.00092 0.00000 -0.05308 -0.05311 -0.53493 Item Value Threshold Converged? Maximum Force 0.016990 0.000450 NO RMS Force 0.003028 0.000300 NO Maximum Displacement 0.195021 0.001800 NO RMS Displacement 0.031977 0.001200 NO Predicted change in Energy=-3.029908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607217 -4.571519 3.189579 2 6 0 -1.310839 -5.776601 3.227420 3 6 0 -2.628562 -5.783542 2.757115 4 6 0 -3.172028 -4.585824 2.300401 5 6 0 -2.760042 -3.293643 2.912707 6 6 0 -1.342436 -3.305208 3.465269 7 1 0 0.468468 -4.562170 3.434497 8 1 0 -0.795472 -6.721636 3.455473 9 1 0 -3.158735 -6.734144 2.599995 10 1 0 -4.146892 -4.586956 1.785824 11 1 0 -2.867918 -2.462359 2.161121 12 1 0 -1.379563 -3.197627 4.589875 13 1 0 -0.787490 -2.389283 3.121939 14 1 0 -3.483141 -3.056133 3.740955 15 8 0 -1.152212 -2.392922 0.244318 16 6 0 -1.866993 -4.622160 0.541701 17 6 0 -0.544232 -4.535936 1.028052 18 1 0 -2.366403 -5.521969 0.177259 19 1 0 0.189501 -5.346077 1.032297 20 6 0 -0.109263 -3.124376 0.853814 21 8 0 0.891293 -2.484621 1.139584 22 6 0 -2.216379 -3.283037 -0.004868 23 8 0 -3.171752 -2.827683 -0.612533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395973 0.000000 3 C 2.396218 1.399152 0.000000 4 C 2.714608 2.396109 1.392290 0.000000 5 C 2.518785 2.892112 2.498218 1.488080 0.000000 6 C 1.489998 2.483013 2.880580 2.518789 1.521533 7 H 1.103254 2.164176 3.397379 3.813128 3.507806 8 H 2.174660 1.100319 2.174383 3.397632 3.988140 9 H 3.396292 2.173768 1.099734 2.169150 3.477613 10 H 3.807895 3.396564 2.163458 1.102339 2.205874 11 H 3.258381 3.813881 3.382714 2.149647 1.125856 12 H 2.108299 2.917553 3.406753 3.222067 2.174358 13 H 2.190713 3.429132 3.878612 3.344508 2.180047 14 H 3.297173 3.519028 3.022748 2.124133 1.124846 15 O 3.703763 4.513684 4.471024 3.621595 3.242948 16 C 2.932722 2.975757 2.614738 2.190310 2.860798 17 C 2.162737 2.638968 2.981712 2.920046 3.163073 18 H 3.615545 3.237674 2.606301 2.456243 3.550080 19 H 2.426637 2.693499 3.332844 3.672322 4.055642 20 C 2.792486 3.756606 4.128024 3.689034 3.360702 21 O 3.286816 4.477230 5.088091 4.719442 4.138929 22 C 3.801852 4.181573 3.748463 2.815099 2.967815 23 O 4.906512 5.186941 4.515162 3.402388 3.579657 6 7 8 9 10 6 C 0.000000 7 H 2.204603 0.000000 8 H 3.459948 2.502254 0.000000 9 H 3.975580 4.309346 2.513366 0.000000 10 H 3.511180 4.901049 4.310058 2.499949 0.000000 11 H 2.176761 4.142724 4.910378 4.304106 2.508094 12 H 1.130350 2.571399 3.747888 4.430804 4.177446 13 H 1.124615 2.529142 4.345180 4.977252 4.230904 14 H 2.172708 4.239962 4.554226 3.864556 2.570316 15 O 3.353054 4.184433 5.401531 5.331187 4.019718 16 C 3.249118 3.718366 3.747803 3.219573 2.597502 17 C 2.844617 2.610982 3.276092 3.760152 3.681844 18 H 4.095552 4.423494 3.828017 2.822554 2.575242 19 H 3.525809 2.542222 2.955354 3.949062 4.466360 20 C 2.893633 3.010141 4.492193 5.037743 4.394340 21 O 3.327420 3.124359 5.114765 6.049296 5.497340 22 C 3.578563 4.546846 5.081034 4.425323 2.938309 23 O 4.494763 5.712976 6.112140 5.057761 3.130185 11 12 13 14 15 11 H 0.000000 12 H 2.941882 0.000000 13 H 2.292747 1.777303 0.000000 14 H 1.796370 2.272824 2.845066 0.000000 15 O 2.573441 4.425280 2.900644 4.254356 0.000000 16 C 2.879081 4.319097 3.578923 3.911470 2.359841 17 C 3.314073 3.895566 3.008597 4.264604 2.361438 18 H 3.680820 5.084054 4.580156 4.475196 3.357036 19 H 4.351767 4.442315 3.750166 5.105778 3.337998 20 C 3.123698 3.946794 2.478860 4.441091 1.412179 21 O 3.895600 4.191620 2.599450 5.121468 2.232895 22 C 2.406142 4.671105 3.552104 3.960727 1.409556 23 O 2.814060 5.514876 4.452323 4.370585 2.236460 16 17 18 19 20 16 C 0.000000 17 C 1.411973 0.000000 18 H 1.091735 2.239735 0.000000 19 H 2.234706 1.093028 2.700865 0.000000 20 C 2.330319 1.487299 3.361675 2.248793 0.000000 21 O 3.540435 2.506206 4.556768 2.948212 1.221501 22 C 1.487971 2.330827 2.251332 3.334682 2.280887 23 O 2.500959 3.537444 2.920880 4.510632 3.408377 21 22 23 21 O 0.000000 22 C 3.406591 0.000000 23 O 4.438011 1.220386 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479601 -1.262578 -0.016407 2 6 0 -2.348128 -0.432289 -0.727055 3 6 0 -2.206074 0.951358 -0.575499 4 6 0 -1.224136 1.422335 0.291941 5 6 0 -0.862429 0.645013 1.508215 6 6 0 -1.063158 -0.855424 1.355050 7 1 0 -1.484404 -2.348458 -0.211371 8 1 0 -3.004582 -0.842847 -1.508856 9 1 0 -2.740435 1.642475 -1.243504 10 1 0 -0.986026 2.498326 0.318327 11 1 0 0.205228 0.858010 1.795085 12 1 0 -1.886686 -1.194554 2.051099 13 1 0 -0.153049 -1.405363 1.721147 14 1 0 -1.491818 1.022176 2.360796 15 8 0 2.038883 -0.148854 0.296242 16 6 0 0.353055 0.765655 -1.078715 17 6 0 0.246647 -0.639905 -1.160861 18 1 0 0.016752 1.486131 -1.826846 19 1 0 -0.116901 -1.204252 -2.023447 20 6 0 1.300117 -1.206945 -0.277273 21 8 0 1.627300 -2.331699 0.069058 22 6 0 1.522686 1.061998 -0.207966 23 8 0 2.109823 2.079684 0.122074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2164057 0.8893537 0.6823382 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9993013982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000497 0.004750 0.003710 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490293258208E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 -0.001821255 -0.000500502 0.005435612 2 6 -0.000504413 -0.000418722 -0.003400760 3 6 0.001861215 -0.000397083 0.001616296 4 6 -0.001446482 -0.002383264 0.001043802 5 6 0.001078804 0.001911388 -0.002370030 6 6 -0.001527079 0.002536215 0.005012308 7 1 0.000311783 0.000985384 -0.003834464 8 1 -0.000476980 0.000552351 -0.000142971 9 1 0.000042069 -0.000036664 0.000733496 10 1 0.000539401 0.000794570 -0.001362478 11 1 -0.000102932 -0.000175578 0.000412903 12 1 -0.001272610 -0.001115905 -0.000672759 13 1 0.001589802 -0.003569429 -0.003813578 14 1 -0.000132158 -0.000740709 0.000681288 15 8 0.001271538 -0.001229168 -0.000971894 16 6 0.002983944 0.002542139 0.000856850 17 6 -0.001206433 -0.000359869 -0.000690913 18 1 0.000358210 0.000145011 -0.000231620 19 1 -0.000413497 0.000058777 0.001250900 20 6 -0.000467037 0.003638277 0.001034918 21 8 -0.000735227 -0.001661401 -0.001874922 22 6 0.000618720 -0.001360618 0.000305274 23 8 -0.000549385 0.000784798 0.000982741 ------------------------------------------------------------------- Cartesian Forces: Max 0.005435612 RMS 0.001737364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002480878 RMS 0.000626610 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07515 0.00371 0.00894 0.01142 0.01900 Eigenvalues --- 0.01991 0.02036 0.02397 0.02652 0.03071 Eigenvalues --- 0.03176 0.03408 0.03570 0.03853 0.04195 Eigenvalues --- 0.04337 0.04950 0.05377 0.05951 0.06435 Eigenvalues --- 0.06843 0.07138 0.07392 0.07678 0.07860 Eigenvalues --- 0.08783 0.09914 0.10312 0.11199 0.12040 Eigenvalues --- 0.13196 0.14644 0.15641 0.15986 0.17083 Eigenvalues --- 0.18556 0.19135 0.21450 0.22993 0.25083 Eigenvalues --- 0.27004 0.28295 0.28620 0.31133 0.31299 Eigenvalues --- 0.31425 0.31559 0.32365 0.32733 0.32776 Eigenvalues --- 0.33017 0.33062 0.34081 0.34187 0.35797 Eigenvalues --- 0.36102 0.39082 0.43088 0.50211 0.53721 Eigenvalues --- 0.61914 0.97838 1.012671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D94 D7 1 0.49544 0.45237 0.22298 0.16055 0.15802 D87 D1 R1 R7 D80 1 -0.15012 -0.14871 -0.14767 -0.14718 -0.14380 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06442 -0.14767 0.00075 -0.07515 2 R2 0.01285 -0.01931 -0.00086 0.00371 3 R3 0.00774 -0.00002 0.00466 0.00894 4 R4 -0.19916 0.49544 -0.00122 0.01142 5 R5 -0.03808 0.09665 0.00013 0.01900 6 R6 -0.00337 -0.00034 -0.00076 0.01991 7 R7 0.06318 -0.14718 0.00086 0.02036 8 R8 -0.00319 -0.00223 0.00024 0.02397 9 R9 0.02694 -0.01358 0.00159 0.02652 10 R10 0.00800 -0.00195 0.00074 0.03071 11 R11 -0.20762 0.45237 -0.00056 0.03176 12 R12 0.00469 0.03128 -0.00156 0.03408 13 R13 -0.00213 -0.00420 -0.00008 0.03570 14 R14 -0.00297 0.00461 -0.00124 0.03853 15 R15 -0.00421 0.01096 0.00078 0.04195 16 R16 -0.00545 -0.02290 0.00073 0.04337 17 R17 0.39048 0.22298 0.00097 0.04950 18 R18 -0.00515 0.00923 0.00105 0.05377 19 R19 -0.00255 0.03031 0.00093 0.05951 20 R20 0.06564 -0.12792 -0.00077 0.06435 21 R21 0.01439 -0.01126 0.00008 0.06843 22 R22 0.01134 0.03625 -0.00090 0.07138 23 R23 0.01398 -0.00911 0.00006 0.07392 24 R24 0.01623 0.01982 -0.00050 0.07678 25 R25 0.00012 0.02773 -0.00051 0.07860 26 R26 0.00044 0.00670 -0.00031 0.08783 27 A1 -0.05176 0.02856 -0.00035 0.09914 28 A2 -0.01333 0.02340 0.00069 0.10312 29 A3 0.08025 -0.10074 -0.00104 0.11199 30 A4 -0.00912 0.03681 0.00030 0.12040 31 A5 0.06023 -0.04086 0.00012 0.13196 32 A6 0.01070 -0.04087 -0.00056 0.14644 33 A7 -0.01619 0.03629 0.00026 0.15641 34 A8 -0.00886 -0.00969 0.00025 0.15986 35 A9 0.03160 -0.02427 -0.00035 0.17083 36 A10 -0.01826 0.02752 -0.00025 0.18556 37 A11 0.02946 -0.02297 0.00132 0.19135 38 A12 -0.00681 -0.00289 0.00120 0.21450 39 A13 -0.04820 0.01625 0.00003 0.22993 40 A14 -0.01547 0.00374 0.00050 0.25083 41 A15 0.09402 -0.06745 -0.00049 0.27004 42 A16 -0.00546 0.03036 -0.00024 0.28295 43 A17 0.04701 -0.02132 -0.00052 0.28620 44 A18 0.03291 -0.04004 0.00017 0.31133 45 A19 -0.01666 0.01351 0.00035 0.31299 46 A20 -0.00395 0.00531 -0.00029 0.31425 47 A21 0.00753 -0.00953 -0.00089 0.31559 48 A22 0.00591 0.00723 0.00017 0.32365 49 A23 0.00224 -0.01196 0.00054 0.32733 50 A24 0.00658 -0.00637 -0.00028 0.32776 51 A25 -0.01490 0.02167 -0.00009 0.33017 52 A26 0.00366 -0.01823 0.00012 0.33062 53 A27 -0.01816 -0.00466 -0.00046 0.34081 54 A28 0.00348 -0.02353 -0.00031 0.34187 55 A29 0.01710 0.01718 0.00066 0.35797 56 A30 0.01130 0.00306 0.00003 0.36102 57 A31 -0.03614 0.04366 -0.00074 0.39082 58 A32 0.00570 -0.00305 0.00100 0.43088 59 A33 0.00290 -0.02051 -0.00211 0.50211 60 A34 0.08921 -0.06979 0.00160 0.53721 61 A35 0.10078 -0.01711 -0.00259 0.61914 62 A36 -0.05563 0.03179 0.00064 0.97838 63 A37 -0.00495 0.01619 -0.00217 1.01267 64 A38 -0.03180 0.00520 0.000001000.00000 65 A39 -0.00312 0.00881 0.000001000.00000 66 A40 0.08429 -0.09308 0.000001000.00000 67 A41 0.11254 -0.04770 0.000001000.00000 68 A42 -0.05191 0.02800 0.000001000.00000 69 A43 -0.02105 0.03561 0.000001000.00000 70 A44 -0.02502 0.00504 0.000001000.00000 71 A45 0.08469 -0.02805 0.000001000.00000 72 A46 -0.12983 0.00549 0.000001000.00000 73 A47 0.07136 0.00121 0.000001000.00000 74 A48 0.01494 -0.02414 0.000001000.00000 75 A49 -0.00412 0.00095 0.000001000.00000 76 A50 -0.01033 0.02253 0.000001000.00000 77 A51 0.00696 -0.02565 0.000001000.00000 78 A52 -0.00318 0.01550 0.000001000.00000 79 A53 -0.00397 0.00972 0.000001000.00000 80 D1 0.13612 -0.14871 0.000001000.00000 81 D2 0.18039 -0.13651 0.000001000.00000 82 D3 -0.02774 0.05453 0.000001000.00000 83 D4 0.01653 0.06674 0.000001000.00000 84 D5 0.03016 -0.04881 0.000001000.00000 85 D6 0.07444 -0.03660 0.000001000.00000 86 D7 -0.15442 0.15802 0.000001000.00000 87 D8 -0.15646 0.12937 0.000001000.00000 88 D9 -0.14992 0.11988 0.000001000.00000 89 D10 0.00381 -0.03387 0.000001000.00000 90 D11 0.00178 -0.06252 0.000001000.00000 91 D12 0.00831 -0.07201 0.000001000.00000 92 D13 -0.03950 0.02381 0.000001000.00000 93 D14 -0.04154 -0.00484 0.000001000.00000 94 D15 -0.03501 -0.01433 0.000001000.00000 95 D16 -0.00692 0.01213 0.000001000.00000 96 D17 0.01441 0.01902 0.000001000.00000 97 D18 0.01555 0.03383 0.000001000.00000 98 D19 0.01600 0.01493 0.000001000.00000 99 D20 0.03733 0.02181 0.000001000.00000 100 D21 0.03846 0.03662 0.000001000.00000 101 D22 0.00238 0.00234 0.000001000.00000 102 D23 0.02371 0.00923 0.000001000.00000 103 D24 0.02484 0.02404 0.000001000.00000 104 D25 0.02636 0.01375 0.000001000.00000 105 D26 0.05433 0.02440 0.000001000.00000 106 D27 -0.01347 0.00005 0.000001000.00000 107 D28 0.01451 0.01069 0.000001000.00000 108 D29 -0.16711 0.11276 0.000001000.00000 109 D30 0.02859 -0.03582 0.000001000.00000 110 D31 -0.06279 0.04970 0.000001000.00000 111 D32 -0.19882 0.10414 0.000001000.00000 112 D33 -0.00312 -0.04444 0.000001000.00000 113 D34 -0.09450 0.04109 0.000001000.00000 114 D35 0.13603 -0.10183 0.000001000.00000 115 D36 0.12876 -0.07860 0.000001000.00000 116 D37 0.13864 -0.08861 0.000001000.00000 117 D38 -0.05417 0.03543 0.000001000.00000 118 D39 -0.06144 0.05866 0.000001000.00000 119 D40 -0.05156 0.04865 0.000001000.00000 120 D41 0.00821 -0.01298 0.000001000.00000 121 D42 0.00094 0.01024 0.000001000.00000 122 D43 0.01082 0.00023 0.000001000.00000 123 D44 0.02232 0.01296 0.000001000.00000 124 D45 -0.00256 0.01543 0.000001000.00000 125 D46 -0.00985 0.00713 0.000001000.00000 126 D47 0.00000 0.01180 0.000001000.00000 127 D48 -0.02488 0.01427 0.000001000.00000 128 D49 -0.03217 0.00597 0.000001000.00000 129 D50 0.01678 0.02622 0.000001000.00000 130 D51 -0.00810 0.02869 0.000001000.00000 131 D52 -0.01539 0.02039 0.000001000.00000 132 D53 0.02113 -0.03076 0.000001000.00000 133 D54 0.02358 -0.00539 0.000001000.00000 134 D55 -0.00108 -0.00537 0.000001000.00000 135 D56 0.03375 -0.05289 0.000001000.00000 136 D57 0.03619 -0.02752 0.000001000.00000 137 D58 0.01153 -0.02750 0.000001000.00000 138 D59 0.02121 -0.04251 0.000001000.00000 139 D60 0.02365 -0.01713 0.000001000.00000 140 D61 -0.00101 -0.01712 0.000001000.00000 141 D62 -0.01363 0.04847 0.000001000.00000 142 D63 0.00679 0.00874 0.000001000.00000 143 D64 -0.01127 0.02644 0.000001000.00000 144 D65 -0.02113 0.00557 0.000001000.00000 145 D66 -0.03612 0.03268 0.000001000.00000 146 D67 -0.03943 0.01054 0.000001000.00000 147 D68 0.12195 -0.02729 0.000001000.00000 148 D69 0.01520 -0.03323 0.000001000.00000 149 D70 0.00175 -0.01509 0.000001000.00000 150 D71 -0.02148 0.02701 0.000001000.00000 151 D72 -0.01451 0.04375 0.000001000.00000 152 D73 -0.00596 -0.02022 0.000001000.00000 153 D74 0.07716 -0.12296 0.000001000.00000 154 D75 -0.12277 0.01490 0.000001000.00000 155 D76 -0.10068 0.07450 0.000001000.00000 156 D77 -0.01757 -0.02823 0.000001000.00000 157 D78 -0.21750 0.10963 0.000001000.00000 158 D79 0.10531 -0.04107 0.000001000.00000 159 D80 0.18843 -0.14380 0.000001000.00000 160 D81 -0.01151 -0.00595 0.000001000.00000 161 D82 0.06030 -0.03714 0.000001000.00000 162 D83 0.05159 -0.05827 0.000001000.00000 163 D84 0.02067 -0.01284 0.000001000.00000 164 D85 0.01195 -0.03398 0.000001000.00000 165 D86 0.22098 -0.12898 0.000001000.00000 166 D87 0.21226 -0.15012 0.000001000.00000 167 D88 -0.03631 0.02318 0.000001000.00000 168 D89 -0.01881 -0.00084 0.000001000.00000 169 D90 0.04418 -0.00669 0.000001000.00000 170 D91 -0.00196 0.02415 0.000001000.00000 171 D92 0.01554 0.00013 0.000001000.00000 172 D93 -0.15248 0.12971 0.000001000.00000 173 D94 -0.19861 0.16055 0.000001000.00000 174 D95 -0.18111 0.13653 0.000001000.00000 RFO step: Lambda0=7.463057043D-06 Lambda=-2.56755179D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03186086 RMS(Int)= 0.00089749 Iteration 2 RMS(Cart)= 0.00096059 RMS(Int)= 0.00040405 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00040405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63801 -0.00046 0.00000 -0.00380 -0.00361 2.63440 R2 2.81569 -0.00056 0.00000 0.00280 0.00289 2.81858 R3 2.08485 -0.00054 0.00000 -0.00269 -0.00269 2.08215 R4 4.08698 -0.00010 0.00000 0.02366 0.02290 4.10988 R5 2.64401 -0.00216 0.00000 -0.00649 -0.00637 2.63765 R6 2.07930 -0.00073 0.00000 -0.00308 -0.00308 2.07622 R7 2.63105 0.00062 0.00000 0.00982 0.00974 2.64079 R8 2.07820 -0.00009 0.00000 -0.00069 -0.00069 2.07750 R9 2.81206 0.00046 0.00000 0.00644 0.00616 2.81822 R10 2.08312 0.00016 0.00000 0.00059 0.00059 2.08371 R11 4.13909 0.00043 0.00000 -0.05679 -0.05652 4.08257 R12 2.87528 -0.00071 0.00000 0.00241 0.00210 2.87738 R13 2.12756 -0.00040 0.00000 -0.00319 -0.00319 2.12437 R14 2.12565 0.00043 0.00000 0.00306 0.00306 2.12871 R15 2.13605 -0.00073 0.00000 -0.00679 -0.00679 2.12927 R16 2.12521 -0.00011 0.00000 -0.00140 -0.00101 2.12420 R17 4.68437 -0.00074 0.00000 -0.03558 -0.03507 4.64929 R18 2.66863 -0.00163 0.00000 -0.00304 -0.00273 2.66590 R19 2.66368 -0.00043 0.00000 0.00121 0.00149 2.66517 R20 2.66824 -0.00248 0.00000 0.00123 0.00107 2.66931 R21 2.06308 -0.00021 0.00000 0.00155 0.00155 2.06463 R22 2.81186 -0.00073 0.00000 0.00107 0.00094 2.81280 R23 2.06552 -0.00032 0.00000 -0.00108 -0.00108 2.06445 R24 2.81059 -0.00006 0.00000 0.00217 0.00178 2.81237 R25 2.30830 -0.00191 0.00000 -0.00163 -0.00163 2.30667 R26 2.30619 0.00023 0.00000 0.00253 0.00253 2.30873 A1 2.07138 0.00023 0.00000 0.01308 0.01281 2.08419 A2 2.08603 0.00029 0.00000 0.02069 0.01953 2.10556 A3 1.62680 -0.00016 0.00000 0.00354 0.00358 1.63037 A4 2.01843 0.00015 0.00000 0.00765 0.00499 2.02342 A5 1.75718 0.00020 0.00000 -0.01800 -0.01793 1.73926 A6 1.76536 -0.00141 0.00000 -0.07046 -0.07028 1.69508 A7 2.05994 0.00042 0.00000 -0.00094 -0.00112 2.05882 A8 2.10710 0.00003 0.00000 0.00343 0.00346 2.11056 A9 2.10195 -0.00040 0.00000 -0.00041 -0.00036 2.10159 A10 2.06419 -0.00028 0.00000 -0.00168 -0.00210 2.06209 A11 2.10174 -0.00026 0.00000 -0.00229 -0.00211 2.09963 A12 2.10429 0.00047 0.00000 0.00298 0.00320 2.10750 A13 2.09897 0.00018 0.00000 -0.00493 -0.00495 2.09403 A14 2.09145 0.00038 0.00000 0.01179 0.01214 2.10359 A15 1.58734 0.00000 0.00000 0.03005 0.03001 1.61736 A16 2.02396 -0.00034 0.00000 -0.00664 -0.00699 2.01697 A17 1.75162 -0.00040 0.00000 -0.01049 -0.01062 1.74100 A18 1.72347 -0.00012 0.00000 -0.02012 -0.02015 1.70332 A19 1.98316 -0.00055 0.00000 -0.00275 -0.00275 1.98041 A20 1.91765 0.00010 0.00000 0.00442 0.00435 1.92200 A21 1.88426 0.00007 0.00000 -0.00743 -0.00741 1.87685 A22 1.91486 0.00028 0.00000 0.00535 0.00522 1.92008 A23 1.91042 0.00004 0.00000 -0.00483 -0.00476 1.90566 A24 1.84840 0.00010 0.00000 0.00557 0.00560 1.85399 A25 1.98122 0.00014 0.00000 -0.00344 -0.00337 1.97785 A26 1.85582 0.00020 0.00000 0.01452 0.01449 1.87031 A27 1.97381 -0.00143 0.00000 -0.05412 -0.05379 1.92002 A28 1.90709 -0.00019 0.00000 -0.00332 -0.00328 1.90381 A29 1.92058 0.00014 0.00000 0.00619 0.00426 1.92484 A30 1.81566 0.00128 0.00000 0.04640 0.04694 1.86260 A31 1.74450 0.00168 0.00000 0.08666 0.08698 1.83147 A32 1.88261 -0.00044 0.00000 0.00402 0.00370 1.88631 A33 1.85521 0.00042 0.00000 0.01463 0.01459 1.86980 A34 1.57995 -0.00064 0.00000 0.00135 0.00146 1.58141 A35 1.71137 0.00027 0.00000 0.01076 0.01072 1.72209 A36 2.20664 -0.00009 0.00000 -0.01027 -0.01041 2.19623 A37 1.86663 0.00016 0.00000 0.00456 0.00405 1.87069 A38 2.10798 -0.00005 0.00000 -0.00687 -0.00663 2.10136 A39 1.89227 -0.00025 0.00000 -0.01501 -0.01491 1.87736 A40 1.57427 -0.00026 0.00000 -0.03001 -0.03008 1.54419 A41 1.71249 0.00074 0.00000 0.05327 0.05293 1.76542 A42 2.19561 0.00016 0.00000 0.00486 0.00431 2.19992 A43 1.86668 -0.00001 0.00000 -0.00217 -0.00205 1.86463 A44 2.10317 -0.00024 0.00000 -0.00350 -0.00298 2.10019 A45 1.61005 0.00038 0.00000 0.01866 0.01843 1.62848 A46 1.66517 -0.00108 0.00000 -0.06136 -0.06151 1.60366 A47 1.42502 0.00102 0.00000 0.07452 0.07491 1.49993 A48 1.90303 0.00023 0.00000 0.00072 0.00033 1.90336 A49 2.02044 0.00034 0.00000 0.00721 0.00651 2.02695 A50 2.35919 -0.00056 0.00000 -0.00675 -0.00634 2.35286 A51 1.90298 0.00011 0.00000 -0.00272 -0.00338 1.89960 A52 2.03021 -0.00055 0.00000 -0.00091 -0.00063 2.02958 A53 2.34972 0.00044 0.00000 0.00397 0.00424 2.35397 D1 0.63424 -0.00049 0.00000 -0.02933 -0.02943 0.60481 D2 -2.68678 -0.00024 0.00000 -0.01640 -0.01662 -2.70340 D3 -3.00911 0.00100 0.00000 0.06276 0.06324 -2.94587 D4 -0.04695 0.00125 0.00000 0.07570 0.07605 0.02910 D5 -1.18121 -0.00068 0.00000 -0.01310 -0.01320 -1.19442 D6 1.78094 -0.00043 0.00000 -0.00017 -0.00039 1.78055 D7 -0.64114 -0.00007 0.00000 0.01066 0.01086 -0.63028 D8 1.45615 -0.00009 0.00000 0.01429 0.01457 1.47071 D9 -2.84522 0.00084 0.00000 0.05117 0.05123 -2.79399 D10 2.98326 -0.00154 0.00000 -0.08156 -0.08155 2.90171 D11 -1.20263 -0.00156 0.00000 -0.07793 -0.07784 -1.28048 D12 0.77918 -0.00063 0.00000 -0.04104 -0.04118 0.73800 D13 1.09855 -0.00007 0.00000 0.00797 0.00796 1.10651 D14 -3.08735 -0.00009 0.00000 0.01160 0.01167 -3.07569 D15 -1.10554 0.00084 0.00000 0.04848 0.04833 -1.05721 D16 0.97287 0.00025 0.00000 0.00611 0.00609 0.97896 D17 -1.26373 0.00025 0.00000 0.01761 0.01709 -1.24664 D18 2.90973 0.00047 0.00000 0.02145 0.02122 2.93095 D19 -1.12122 0.00001 0.00000 -0.00515 -0.00489 -1.12611 D20 2.92537 0.00001 0.00000 0.00635 0.00611 2.93147 D21 0.81564 0.00023 0.00000 0.01019 0.01024 0.82588 D22 3.08356 0.00025 0.00000 0.01555 0.01535 3.09891 D23 0.84696 0.00024 0.00000 0.02704 0.02635 0.87331 D24 -1.26276 0.00047 0.00000 0.03088 0.03048 -1.23228 D25 -0.01949 0.00072 0.00000 0.04335 0.04315 0.02366 D26 2.95079 0.00036 0.00000 0.03717 0.03699 2.98778 D27 -2.98220 0.00042 0.00000 0.03005 0.03000 -2.95220 D28 -0.01192 0.00006 0.00000 0.02387 0.02384 0.01192 D29 -0.56609 -0.00035 0.00000 -0.03602 -0.03604 -0.60213 D30 2.98106 -0.00089 0.00000 -0.03514 -0.03504 2.94602 D31 1.22437 -0.00079 0.00000 -0.03091 -0.03119 1.19318 D32 2.74708 0.00008 0.00000 -0.02929 -0.02931 2.71777 D33 0.01104 -0.00045 0.00000 -0.02841 -0.02831 -0.01726 D34 -1.74565 -0.00036 0.00000 -0.02418 -0.02445 -1.77010 D35 0.50820 -0.00034 0.00000 0.01618 0.01636 0.52456 D36 2.66091 -0.00029 0.00000 0.02456 0.02452 2.68543 D37 -1.61418 -0.00008 0.00000 0.02940 0.02935 -1.58483 D38 -3.02392 0.00034 0.00000 0.01946 0.01968 -3.00424 D39 -0.87121 0.00038 0.00000 0.02783 0.02784 -0.84337 D40 1.13688 0.00060 0.00000 0.03268 0.03267 1.16956 D41 -1.18908 -0.00013 0.00000 -0.01178 -0.01143 -1.20051 D42 0.96363 -0.00009 0.00000 -0.00340 -0.00327 0.96036 D43 2.97173 0.00013 0.00000 0.00144 0.00156 2.97329 D44 -1.10530 0.00033 0.00000 0.01392 0.01414 -1.09116 D45 1.13605 0.00008 0.00000 0.00701 0.00718 1.14322 D46 -3.03167 -0.00005 0.00000 0.00131 0.00178 -3.02990 D47 1.00698 0.00046 0.00000 0.01423 0.01433 1.02131 D48 -3.03486 0.00021 0.00000 0.00732 0.00736 -3.02750 D49 -0.91939 0.00008 0.00000 0.00162 0.00196 -0.91743 D50 3.07665 -0.00005 0.00000 -0.00152 -0.00133 3.07532 D51 -0.96519 -0.00029 0.00000 -0.00844 -0.00830 -0.97349 D52 1.15028 -0.00042 0.00000 -0.01413 -0.01370 1.13658 D53 0.07968 0.00043 0.00000 -0.00763 -0.00779 0.07189 D54 -1.98830 0.00023 0.00000 -0.02150 -0.02167 -2.00997 D55 2.31161 -0.00127 0.00000 -0.07842 -0.07863 2.23298 D56 -2.07455 0.00049 0.00000 -0.01549 -0.01547 -2.09002 D57 2.14066 0.00028 0.00000 -0.02936 -0.02936 2.11130 D58 0.15738 -0.00122 0.00000 -0.08629 -0.08632 0.07106 D59 2.18742 0.00018 0.00000 -0.02248 -0.02244 2.16498 D60 0.11944 -0.00002 0.00000 -0.03635 -0.03633 0.08311 D61 -1.86384 -0.00152 0.00000 -0.09327 -0.09329 -1.95713 D62 0.81092 -0.00004 0.00000 0.00356 0.00521 0.81612 D63 -1.42509 0.00080 0.00000 0.04626 0.04704 -1.37806 D64 2.81693 0.00027 0.00000 0.02235 0.02253 2.83946 D65 1.75719 -0.00042 0.00000 -0.02142 -0.02258 1.73462 D66 -0.15159 -0.00061 0.00000 -0.01968 -0.01993 -0.17152 D67 -2.50640 -0.00016 0.00000 -0.01884 -0.01772 -2.52412 D68 -1.70836 0.00107 0.00000 0.08447 0.08482 -1.62354 D69 -0.02401 0.00008 0.00000 0.02600 0.02606 0.00205 D70 -3.13621 -0.00024 0.00000 -0.00709 -0.00743 3.13955 D71 0.05973 -0.00039 0.00000 -0.05071 -0.05058 0.00915 D72 -3.06059 -0.00032 0.00000 -0.06406 -0.06403 -3.12462 D73 0.07297 -0.00027 0.00000 -0.00542 -0.00567 0.06729 D74 1.89097 -0.00073 0.00000 -0.05551 -0.05574 1.83522 D75 -1.75787 -0.00099 0.00000 -0.05857 -0.05843 -1.81630 D76 -1.72747 0.00029 0.00000 -0.01446 -0.01459 -1.74206 D77 0.09053 -0.00017 0.00000 -0.06454 -0.06466 0.02587 D78 2.72488 -0.00044 0.00000 -0.06760 -0.06735 2.65753 D79 1.88788 0.00025 0.00000 0.01391 0.01365 1.90153 D80 -2.57730 -0.00021 0.00000 -0.03617 -0.03643 -2.61373 D81 0.05704 -0.00047 0.00000 -0.03923 -0.03911 0.01793 D82 1.84307 0.00111 0.00000 0.07784 0.07763 1.92070 D83 -1.32532 0.00102 0.00000 0.09455 0.09453 -1.23079 D84 -0.07399 0.00052 0.00000 0.05685 0.05666 -0.01733 D85 3.04081 0.00043 0.00000 0.07356 0.07356 3.11437 D86 -2.77413 0.00051 0.00000 0.08466 0.08452 -2.68962 D87 0.34067 0.00041 0.00000 0.10136 0.10141 0.44208 D88 -1.97995 0.00024 0.00000 0.00586 0.00533 -1.97462 D89 1.12409 0.00067 0.00000 0.04852 0.04807 1.17216 D90 1.62278 0.00031 0.00000 0.00794 0.00753 1.63031 D91 -0.02244 0.00026 0.00000 0.00965 0.00951 -0.01293 D92 3.08160 0.00069 0.00000 0.05231 0.05225 3.13385 D93 -1.99375 0.00020 0.00000 0.00797 0.00756 -1.98619 D94 2.64421 0.00015 0.00000 0.00968 0.00954 2.65375 D95 -0.53493 0.00058 0.00000 0.05234 0.05228 -0.48265 Item Value Threshold Converged? Maximum Force 0.002481 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.179765 0.001800 NO RMS Displacement 0.031792 0.001200 NO Predicted change in Energy=-1.540070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624235 -4.579777 3.220143 2 6 0 -1.316744 -5.789531 3.238575 3 6 0 -2.632131 -5.797836 2.771782 4 6 0 -3.167311 -4.601300 2.287280 5 6 0 -2.772293 -3.303477 2.906722 6 6 0 -1.361636 -3.309560 3.479831 7 1 0 0.462250 -4.551874 3.401248 8 1 0 -0.799293 -6.733040 3.460269 9 1 0 -3.165324 -6.749133 2.632690 10 1 0 -4.126340 -4.596456 1.743149 11 1 0 -2.880740 -2.469830 2.160378 12 1 0 -1.417679 -3.180267 4.597743 13 1 0 -0.775718 -2.436508 3.082292 14 1 0 -3.506424 -3.084154 3.732477 15 8 0 -1.120863 -2.389289 0.197493 16 6 0 -1.862243 -4.597278 0.565616 17 6 0 -0.537291 -4.513413 1.048041 18 1 0 -2.347245 -5.497702 0.181312 19 1 0 0.187655 -5.330003 1.081213 20 6 0 -0.083571 -3.114363 0.820762 21 8 0 0.945138 -2.496563 1.044456 22 6 0 -2.216573 -3.259066 0.018640 23 8 0 -3.199694 -2.785007 -0.530317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394064 0.000000 3 C 2.390888 1.395782 0.000000 4 C 2.708862 2.396133 1.397447 0.000000 5 C 2.518200 2.899865 2.501936 1.491340 0.000000 6 C 1.491526 2.492083 2.882188 2.520165 1.522644 7 H 1.101828 2.173264 3.394678 3.796982 3.502188 8 H 2.173672 1.098687 2.169773 3.395250 3.995128 9 H 3.392395 2.169143 1.099367 2.175431 3.478810 10 H 3.800859 3.399052 2.175789 1.102650 2.204345 11 H 3.266006 3.824789 3.392823 2.154389 1.124170 12 H 2.118009 2.943770 3.414776 3.227814 2.170187 13 H 2.153033 3.399985 3.852430 3.322362 2.183752 14 H 3.287307 3.515352 3.008553 2.122575 1.126464 15 O 3.765805 4.565981 4.530903 3.667172 3.301951 16 C 2.929076 2.977204 2.627020 2.160403 2.825401 17 C 2.174854 2.652256 3.001563 2.908684 3.148631 18 H 3.611903 3.239436 2.623313 2.431284 3.524649 19 H 2.407701 2.669942 3.320856 3.638873 4.024995 20 C 2.863002 3.810913 4.183618 3.724393 3.408257 21 O 3.396516 4.557839 5.165163 4.784011 4.235380 22 C 3.811750 4.192961 3.768001 2.802181 2.941397 23 O 4.890822 5.174670 4.505899 3.352435 3.502102 6 7 8 9 10 6 C 0.000000 7 H 2.208184 0.000000 8 H 3.469413 2.520409 0.000000 9 H 3.975123 4.310211 2.506640 0.000000 10 H 3.509380 4.879183 4.310769 2.519693 0.000000 11 H 2.180317 4.129194 4.919055 4.314685 2.499627 12 H 1.126759 2.616685 3.781328 4.433114 4.182240 13 H 1.124081 2.471653 4.313191 4.950868 4.205395 14 H 2.171348 4.244323 4.551595 3.841608 2.574641 15 O 3.417398 4.176968 5.442176 5.396132 4.036524 16 C 3.225132 3.666897 3.751048 3.255963 2.552003 17 C 2.835915 2.556979 3.288501 3.796856 3.656685 18 H 4.079169 4.376738 3.830636 2.871339 2.533132 19 H 3.497980 2.462407 2.933000 3.957711 4.425698 20 C 2.956721 3.003874 4.535866 5.098219 4.403564 21 O 3.451554 3.164166 5.179472 6.123948 5.533318 22 C 3.565573 4.504384 5.091364 4.462505 2.899957 23 O 4.442398 5.655869 6.105217 5.071498 3.051011 11 12 13 14 15 11 H 0.000000 12 H 2.930191 0.000000 13 H 2.298294 1.806069 0.000000 14 H 1.800103 2.262913 2.880788 0.000000 15 O 2.637531 4.480619 2.905756 4.320862 0.000000 16 C 2.847216 4.296930 3.490433 3.875807 2.358044 17 C 3.302314 3.892653 2.916944 4.250263 2.361332 18 H 3.656409 5.073407 4.500699 4.447436 3.341632 19 H 4.331309 4.423171 3.647564 5.071416 3.337810 20 C 3.167672 4.006217 2.460299 4.493875 1.410734 21 O 3.985391 4.321598 2.667907 5.233271 2.235445 22 C 2.377194 4.648938 3.484053 3.935339 1.410347 23 O 2.727802 5.443235 4.364408 4.284272 2.237820 16 17 18 19 20 16 C 0.000000 17 C 1.412539 0.000000 18 H 1.092556 2.235168 0.000000 19 H 2.237144 1.092459 2.695118 0.000000 20 C 2.329767 1.488240 3.348645 2.247323 0.000000 21 O 3.538882 2.503056 4.537801 2.933174 1.220638 22 C 1.488470 2.335174 2.248339 3.346364 2.283426 23 O 2.504830 3.544995 2.931178 4.533009 3.412347 21 22 23 21 O 0.000000 22 C 3.410297 0.000000 23 O 4.443281 1.221726 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457824 -1.315207 0.051990 2 6 0 -2.347863 -0.556991 -0.707188 3 6 0 -2.269258 0.833358 -0.612530 4 6 0 -1.285785 1.383326 0.214013 5 6 0 -0.895221 0.686078 1.473140 6 6 0 -1.044324 -0.827457 1.399494 7 1 0 -1.352838 -2.398202 -0.121576 8 1 0 -2.980104 -1.027474 -1.472713 9 1 0 -2.848682 1.469526 -1.296755 10 1 0 -1.065198 2.463151 0.179981 11 1 0 0.159612 0.955567 1.753248 12 1 0 -1.837443 -1.155398 2.129564 13 1 0 -0.088552 -1.328942 1.713453 14 1 0 -1.551221 1.082982 2.298399 15 8 0 2.085736 -0.058380 0.263777 16 6 0 0.313465 0.724337 -1.080388 17 6 0 0.270497 -0.687253 -1.109290 18 1 0 -0.036604 1.391266 -1.871802 19 1 0 -0.096690 -1.302464 -1.934005 20 6 0 1.385512 -1.170106 -0.249956 21 8 0 1.802083 -2.268314 0.082255 22 6 0 1.468420 1.111679 -0.225059 23 8 0 1.971181 2.171619 0.116074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205677 0.8785576 0.6733356 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3613396657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 0.015811 -0.000694 -0.023014 Ang= 3.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501870467251E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264326 0.002490306 -0.001003005 2 6 -0.000892268 0.000131821 -0.000309964 3 6 -0.000685129 0.001550133 -0.001173768 4 6 0.001096173 -0.000720634 0.000287832 5 6 0.000132376 -0.000887840 0.000539456 6 6 0.000394115 -0.001454983 -0.000555541 7 1 0.000034829 -0.000081612 0.000391230 8 1 0.000277554 -0.000346093 0.000266555 9 1 -0.000361521 0.000092479 0.000021070 10 1 0.000093261 -0.000389494 0.000177738 11 1 -0.000203902 0.000210287 0.000468788 12 1 0.000311075 0.000394863 -0.000533990 13 1 -0.000600350 -0.000082931 0.000049188 14 1 0.000337310 -0.000278007 -0.000217127 15 8 -0.000526866 0.000193024 0.000449126 16 6 0.000231679 0.000060220 0.001341669 17 6 -0.001905624 0.000116204 0.000777598 18 1 0.000089736 -0.000030878 -0.000265381 19 1 -0.000085538 -0.000134977 -0.000342809 20 6 -0.000715578 -0.000398727 -0.000402494 21 8 -0.000547417 0.000049446 -0.000249523 22 6 0.000635764 0.000412608 -0.001396396 23 8 0.002625995 -0.000895216 0.001679749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625995 RMS 0.000772883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003215261 RMS 0.000463189 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07370 0.00350 0.01023 0.01265 0.01899 Eigenvalues --- 0.01997 0.02047 0.02389 0.02661 0.03088 Eigenvalues --- 0.03176 0.03434 0.03491 0.03882 0.04215 Eigenvalues --- 0.04382 0.04927 0.05389 0.05900 0.06390 Eigenvalues --- 0.06865 0.07027 0.07485 0.07665 0.07797 Eigenvalues --- 0.08726 0.09883 0.10298 0.11106 0.12179 Eigenvalues --- 0.13151 0.14620 0.15642 0.15994 0.17149 Eigenvalues --- 0.18529 0.19135 0.21572 0.23010 0.25092 Eigenvalues --- 0.27006 0.28432 0.28585 0.31169 0.31300 Eigenvalues --- 0.31428 0.31570 0.32351 0.32736 0.32767 Eigenvalues --- 0.33018 0.33063 0.34082 0.34189 0.35854 Eigenvalues --- 0.36091 0.39131 0.43100 0.50301 0.53786 Eigenvalues --- 0.62074 0.97885 1.013981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D94 D7 1 0.49294 0.45761 0.24142 0.15481 0.15232 D87 R1 R7 D1 D80 1 -0.14793 -0.14734 -0.14616 -0.14611 -0.14350 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06626 -0.14734 -0.00051 -0.07370 2 R2 0.01128 -0.02026 -0.00045 0.00350 3 R3 0.00837 -0.00038 0.00005 0.01023 4 R4 -0.21088 0.49294 -0.00037 0.01265 5 R5 -0.03719 0.09526 -0.00014 0.01899 6 R6 -0.00293 -0.00061 0.00016 0.01997 7 R7 0.06258 -0.14616 0.00001 0.02047 8 R8 -0.00315 -0.00224 -0.00019 0.02389 9 R9 0.02636 -0.01411 -0.00019 0.02661 10 R10 0.00808 -0.00179 0.00011 0.03088 11 R11 -0.20923 0.45761 -0.00058 0.03176 12 R12 0.00457 0.02995 0.00004 0.03434 13 R13 -0.00166 -0.00413 0.00008 0.03491 14 R14 -0.00355 0.00468 0.00021 0.03882 15 R15 -0.00321 0.01145 0.00043 0.04215 16 R16 -0.00747 -0.02167 -0.00041 0.04382 17 R17 0.38989 0.24142 -0.00043 0.04927 18 R18 -0.00560 0.00876 -0.00048 0.05389 19 R19 -0.00304 0.02949 -0.00005 0.05900 20 R20 0.06723 -0.12935 0.00011 0.06390 21 R21 0.01447 -0.01133 0.00007 0.06865 22 R22 0.01217 0.03613 0.00010 0.07027 23 R23 0.01449 -0.00912 -0.00012 0.07485 24 R24 0.01844 0.01812 0.00008 0.07665 25 R25 0.00036 0.02692 0.00026 0.07797 26 R26 -0.00001 0.00653 0.00008 0.08726 27 A1 -0.05235 0.02512 -0.00008 0.09883 28 A2 -0.01036 0.01670 -0.00047 0.10298 29 A3 0.08017 -0.10043 0.00028 0.11106 30 A4 -0.00324 0.02916 0.00014 0.12179 31 A5 0.06253 -0.03774 -0.00039 0.13151 32 A6 0.02299 -0.04015 -0.00038 0.14620 33 A7 -0.01681 0.03613 -0.00021 0.15642 34 A8 -0.00951 -0.00945 -0.00031 0.15994 35 A9 0.03241 -0.02476 0.00037 0.17149 36 A10 -0.01875 0.02757 0.00058 0.18529 37 A11 0.03072 -0.02334 -0.00007 0.19135 38 A12 -0.00698 -0.00255 0.00094 0.21572 39 A13 -0.04885 0.01724 0.00062 0.23010 40 A14 -0.01824 0.00381 0.00029 0.25092 41 A15 0.08978 -0.06634 -0.00014 0.27006 42 A16 -0.00294 0.03009 -0.00108 0.28432 43 A17 0.04931 -0.02301 -0.00059 0.28585 44 A18 0.03772 -0.04103 -0.00081 0.31169 45 A19 -0.01703 0.01317 -0.00031 0.31300 46 A20 -0.00547 0.00579 0.00027 0.31428 47 A21 0.00991 -0.00947 -0.00057 0.31570 48 A22 0.00599 0.00666 -0.00059 0.32351 49 A23 0.00252 -0.01153 -0.00014 0.32736 50 A24 0.00573 -0.00655 -0.00037 0.32767 51 A25 -0.01407 0.02231 0.00021 0.33018 52 A26 0.00185 -0.02059 0.00003 0.33063 53 A27 -0.01153 -0.00045 0.00030 0.34082 54 A28 0.00372 -0.02305 0.00054 0.34189 55 A29 0.01662 0.01753 0.00047 0.35854 56 A30 0.00417 0.00157 -0.00064 0.36091 57 A31 -0.05354 0.03475 0.00250 0.39131 58 A32 0.00482 -0.00357 -0.00058 0.43100 59 A33 0.00084 -0.02173 0.00004 0.50301 60 A34 0.09162 -0.06964 -0.00014 0.53786 61 A35 0.10007 -0.01719 -0.00282 0.62074 62 A36 -0.05672 0.03307 -0.00288 0.97885 63 A37 -0.00724 0.01662 -0.00238 1.01398 64 A38 -0.03372 0.00703 0.000001000.00000 65 A39 -0.00063 0.01004 0.000001000.00000 66 A40 0.08986 -0.09154 0.000001000.00000 67 A41 0.10563 -0.05175 0.000001000.00000 68 A42 -0.05248 0.02733 0.000001000.00000 69 A43 -0.02080 0.03503 0.000001000.00000 70 A44 -0.02661 0.00686 0.000001000.00000 71 A45 0.07874 -0.02332 0.000001000.00000 72 A46 -0.11595 0.00783 0.000001000.00000 73 A47 0.05796 -0.00557 0.000001000.00000 74 A48 0.01485 -0.02295 0.000001000.00000 75 A49 -0.00775 0.00058 0.000001000.00000 76 A50 -0.00715 0.02246 0.000001000.00000 77 A51 0.00854 -0.02514 0.000001000.00000 78 A52 -0.00344 0.01529 0.000001000.00000 79 A53 -0.00519 0.00969 0.000001000.00000 80 D1 0.14246 -0.14611 0.000001000.00000 81 D2 0.18682 -0.13537 0.000001000.00000 82 D3 -0.04218 0.05843 0.000001000.00000 83 D4 0.00218 0.06917 0.000001000.00000 84 D5 0.03222 -0.04748 0.000001000.00000 85 D6 0.07658 -0.03673 0.000001000.00000 86 D7 -0.15740 0.15232 0.000001000.00000 87 D8 -0.16010 0.12315 0.000001000.00000 88 D9 -0.16011 0.11341 0.000001000.00000 89 D10 0.01973 -0.04006 0.000001000.00000 90 D11 0.01704 -0.06923 0.000001000.00000 91 D12 0.01703 -0.07897 0.000001000.00000 92 D13 -0.03935 0.01800 0.000001000.00000 93 D14 -0.04205 -0.01117 0.000001000.00000 94 D15 -0.04206 -0.02091 0.000001000.00000 95 D16 -0.00853 0.01445 0.000001000.00000 96 D17 0.01371 0.01777 0.000001000.00000 97 D18 0.01269 0.03473 0.000001000.00000 98 D19 0.01602 0.01842 0.000001000.00000 99 D20 0.03826 0.02174 0.000001000.00000 100 D21 0.03724 0.03870 0.000001000.00000 101 D22 -0.00104 0.00720 0.000001000.00000 102 D23 0.02120 0.01052 0.000001000.00000 103 D24 0.02018 0.02748 0.000001000.00000 104 D25 0.01905 0.01412 0.000001000.00000 105 D26 0.04963 0.02453 0.000001000.00000 106 D27 -0.02094 0.00196 0.000001000.00000 107 D28 0.00964 0.01236 0.000001000.00000 108 D29 -0.16198 0.11375 0.000001000.00000 109 D30 0.03688 -0.03781 0.000001000.00000 110 D31 -0.05906 0.05000 0.000001000.00000 111 D32 -0.19669 0.10548 0.000001000.00000 112 D33 0.00217 -0.04608 0.000001000.00000 113 D34 -0.09377 0.04173 0.000001000.00000 114 D35 0.13430 -0.10550 0.000001000.00000 115 D36 0.12550 -0.08268 0.000001000.00000 116 D37 0.13494 -0.09268 0.000001000.00000 117 D38 -0.05787 0.03309 0.000001000.00000 118 D39 -0.06667 0.05592 0.000001000.00000 119 D40 -0.05723 0.04592 0.000001000.00000 120 D41 0.01076 -0.01744 0.000001000.00000 121 D42 0.00196 0.00538 0.000001000.00000 122 D43 0.01140 -0.00462 0.000001000.00000 123 D44 0.02067 0.01442 0.000001000.00000 124 D45 -0.00359 0.01667 0.000001000.00000 125 D46 -0.01065 0.00923 0.000001000.00000 126 D47 -0.00118 0.01333 0.000001000.00000 127 D48 -0.02545 0.01558 0.000001000.00000 128 D49 -0.03251 0.00814 0.000001000.00000 129 D50 0.01759 0.02833 0.000001000.00000 130 D51 -0.00668 0.03059 0.000001000.00000 131 D52 -0.01374 0.02314 0.000001000.00000 132 D53 0.02043 -0.02293 0.000001000.00000 133 D54 0.02452 0.00468 0.000001000.00000 134 D55 0.00771 0.00629 0.000001000.00000 135 D56 0.03544 -0.04525 0.000001000.00000 136 D57 0.03953 -0.01764 0.000001000.00000 137 D58 0.02272 -0.01603 0.000001000.00000 138 D59 0.02368 -0.03446 0.000001000.00000 139 D60 0.02778 -0.00685 0.000001000.00000 140 D61 0.01097 -0.00525 0.000001000.00000 141 D62 -0.01635 0.05113 0.000001000.00000 142 D63 -0.00191 0.01030 0.000001000.00000 143 D64 -0.01777 0.02746 0.000001000.00000 144 D65 -0.01968 0.00664 0.000001000.00000 145 D66 -0.03049 0.03037 0.000001000.00000 146 D67 -0.02973 0.00824 0.000001000.00000 147 D68 0.10538 -0.02444 0.000001000.00000 148 D69 0.01102 -0.02603 0.000001000.00000 149 D70 0.00259 -0.00687 0.000001000.00000 150 D71 -0.01417 0.02259 0.000001000.00000 151 D72 -0.00420 0.03852 0.000001000.00000 152 D73 -0.00517 -0.02197 0.000001000.00000 153 D74 0.08859 -0.12214 0.000001000.00000 154 D75 -0.11531 0.01721 0.000001000.00000 155 D76 -0.09960 0.07201 0.000001000.00000 156 D77 -0.00585 -0.02816 0.000001000.00000 157 D78 -0.20974 0.11119 0.000001000.00000 158 D79 0.10448 -0.04333 0.000001000.00000 159 D80 0.19823 -0.14350 0.000001000.00000 160 D81 -0.00566 -0.00415 0.000001000.00000 161 D82 0.05022 -0.03675 0.000001000.00000 162 D83 0.03765 -0.05693 0.000001000.00000 163 D84 0.01233 -0.01117 0.000001000.00000 164 D85 -0.00024 -0.03135 0.000001000.00000 165 D86 0.21161 -0.12775 0.000001000.00000 166 D87 0.19904 -0.14793 0.000001000.00000 167 D88 -0.03852 0.01682 0.000001000.00000 168 D89 -0.02786 -0.00732 0.000001000.00000 169 D90 0.04078 -0.00477 0.000001000.00000 170 D91 -0.00308 0.01854 0.000001000.00000 171 D92 0.00757 -0.00560 0.000001000.00000 172 D93 -0.15830 0.13150 0.000001000.00000 173 D94 -0.20216 0.15481 0.000001000.00000 174 D95 -0.19151 0.13067 0.000001000.00000 RFO step: Lambda0=3.585842139D-06 Lambda=-1.72778996D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00897098 RMS(Int)= 0.00006815 Iteration 2 RMS(Cart)= 0.00007906 RMS(Int)= 0.00002524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63440 0.00056 0.00000 0.00036 0.00037 2.63477 R2 2.81858 -0.00156 0.00000 -0.00387 -0.00389 2.81469 R3 2.08215 0.00010 0.00000 0.00061 0.00061 2.08277 R4 4.10988 -0.00100 0.00000 0.00779 0.00779 4.11767 R5 2.63765 0.00000 0.00000 0.00237 0.00238 2.64003 R6 2.07622 0.00048 0.00000 0.00172 0.00172 2.07794 R7 2.64079 -0.00227 0.00000 -0.00538 -0.00538 2.63541 R8 2.07750 0.00009 0.00000 0.00035 0.00035 2.07785 R9 2.81822 -0.00058 0.00000 -0.00168 -0.00166 2.81657 R10 2.08371 -0.00017 0.00000 -0.00025 -0.00025 2.08346 R11 4.08257 -0.00033 0.00000 -0.00250 -0.00252 4.08005 R12 2.87738 -0.00067 0.00000 -0.00113 -0.00112 2.87626 R13 2.12437 -0.00014 0.00000 -0.00007 -0.00007 2.12431 R14 2.12871 -0.00043 0.00000 -0.00130 -0.00130 2.12741 R15 2.12927 -0.00050 0.00000 -0.00106 -0.00106 2.12821 R16 2.12420 -0.00048 0.00000 -0.00242 -0.00238 2.12182 R17 4.64929 -0.00012 0.00000 -0.03323 -0.03322 4.61607 R18 2.66590 -0.00122 0.00000 -0.00240 -0.00241 2.66349 R19 2.66517 -0.00147 0.00000 -0.00221 -0.00224 2.66293 R20 2.66931 -0.00174 0.00000 -0.00429 -0.00429 2.66502 R21 2.06463 0.00008 0.00000 0.00056 0.00056 2.06519 R22 2.81280 -0.00075 0.00000 -0.00002 -0.00003 2.81277 R23 2.06445 0.00003 0.00000 0.00019 0.00019 2.06464 R24 2.81237 -0.00009 0.00000 0.00076 0.00075 2.81311 R25 2.30667 -0.00048 0.00000 -0.00006 -0.00006 2.30661 R26 2.30873 -0.00322 0.00000 -0.00297 -0.00297 2.30575 A1 2.08419 -0.00026 0.00000 0.00110 0.00106 2.08525 A2 2.10556 0.00013 0.00000 -0.00210 -0.00210 2.10347 A3 1.63037 -0.00045 0.00000 -0.00189 -0.00187 1.62850 A4 2.02342 0.00008 0.00000 0.00104 0.00108 2.02450 A5 1.73926 0.00042 0.00000 -0.00692 -0.00695 1.73231 A6 1.69508 0.00014 0.00000 0.00860 0.00862 1.70371 A7 2.05882 -0.00006 0.00000 0.00201 0.00198 2.06081 A8 2.11056 -0.00008 0.00000 -0.00174 -0.00173 2.10883 A9 2.10159 0.00014 0.00000 -0.00079 -0.00078 2.10081 A10 2.06209 -0.00004 0.00000 -0.00033 -0.00036 2.06173 A11 2.09963 0.00034 0.00000 0.00214 0.00215 2.10178 A12 2.10750 -0.00028 0.00000 -0.00069 -0.00068 2.10681 A13 2.09403 0.00012 0.00000 -0.00207 -0.00209 2.09193 A14 2.10359 -0.00028 0.00000 -0.00272 -0.00272 2.10087 A15 1.61736 -0.00015 0.00000 -0.00254 -0.00251 1.61485 A16 2.01697 0.00012 0.00000 0.00253 0.00254 2.01951 A17 1.74100 0.00002 0.00000 0.00514 0.00510 1.74609 A18 1.70332 0.00024 0.00000 0.00313 0.00312 1.70644 A19 1.98041 0.00024 0.00000 0.00165 0.00155 1.98196 A20 1.92200 0.00014 0.00000 0.00009 0.00010 1.92210 A21 1.87685 -0.00014 0.00000 0.00019 0.00024 1.87709 A22 1.92008 -0.00032 0.00000 -0.00124 -0.00118 1.91890 A23 1.90566 0.00010 0.00000 0.00003 0.00004 1.90571 A24 1.85399 -0.00004 0.00000 -0.00086 -0.00088 1.85312 A25 1.97785 -0.00006 0.00000 0.00204 0.00193 1.97978 A26 1.87031 0.00007 0.00000 0.00032 0.00036 1.87067 A27 1.92002 0.00007 0.00000 0.00235 0.00235 1.92236 A28 1.90381 0.00002 0.00000 -0.00026 -0.00025 1.90356 A29 1.92484 0.00007 0.00000 -0.00043 -0.00035 1.92449 A30 1.86260 -0.00019 0.00000 -0.00443 -0.00446 1.85814 A31 1.83147 -0.00020 0.00000 0.01360 0.01359 1.84507 A32 1.88631 -0.00090 0.00000 -0.00306 -0.00308 1.88323 A33 1.86980 0.00012 0.00000 0.00300 0.00298 1.87278 A34 1.58141 -0.00013 0.00000 -0.00077 -0.00075 1.58067 A35 1.72209 0.00037 0.00000 0.00255 0.00254 1.72464 A36 2.19623 0.00023 0.00000 0.00045 0.00046 2.19669 A37 1.87069 -0.00062 0.00000 -0.00329 -0.00329 1.86739 A38 2.10136 0.00025 0.00000 0.00065 0.00064 2.10200 A39 1.87736 0.00018 0.00000 -0.00123 -0.00123 1.87613 A40 1.54419 0.00015 0.00000 -0.00047 -0.00046 1.54372 A41 1.76542 -0.00023 0.00000 -0.00007 -0.00008 1.76534 A42 2.19992 -0.00012 0.00000 -0.00053 -0.00052 2.19940 A43 1.86463 0.00003 0.00000 0.00164 0.00161 1.86624 A44 2.10019 0.00003 0.00000 -0.00025 -0.00023 2.09996 A45 1.62848 0.00009 0.00000 -0.01368 -0.01368 1.61480 A46 1.60366 -0.00012 0.00000 -0.00134 -0.00139 1.60227 A47 1.49993 0.00002 0.00000 0.01127 0.01130 1.51122 A48 1.90336 0.00036 0.00000 0.00070 0.00069 1.90405 A49 2.02695 -0.00059 0.00000 -0.00245 -0.00243 2.02452 A50 2.35286 0.00022 0.00000 0.00175 0.00174 2.35460 A51 1.89960 0.00112 0.00000 0.00397 0.00395 1.90355 A52 2.02958 -0.00092 0.00000 -0.00277 -0.00277 2.02681 A53 2.35397 -0.00020 0.00000 -0.00122 -0.00121 2.35275 D1 0.60481 0.00015 0.00000 -0.00283 -0.00287 0.60195 D2 -2.70340 0.00013 0.00000 -0.00640 -0.00642 -2.70982 D3 -2.94587 0.00006 0.00000 -0.00246 -0.00249 -2.94835 D4 0.02910 0.00005 0.00000 -0.00603 -0.00604 0.02306 D5 -1.19442 -0.00003 0.00000 0.00613 0.00614 -1.18828 D6 1.78055 -0.00004 0.00000 0.00256 0.00258 1.78313 D7 -0.63028 0.00020 0.00000 0.02268 0.02269 -0.60759 D8 1.47071 0.00024 0.00000 0.02382 0.02380 1.49452 D9 -2.79399 0.00010 0.00000 0.01997 0.01993 -2.77406 D10 2.90171 0.00027 0.00000 0.02305 0.02305 2.92477 D11 -1.28048 0.00031 0.00000 0.02419 0.02417 -1.25631 D12 0.73800 0.00017 0.00000 0.02033 0.02030 0.75830 D13 1.10651 -0.00014 0.00000 0.01659 0.01659 1.12310 D14 -3.07569 -0.00010 0.00000 0.01773 0.01771 -3.05798 D15 -1.05721 -0.00024 0.00000 0.01388 0.01383 -1.04337 D16 0.97896 -0.00008 0.00000 0.00012 0.00011 0.97907 D17 -1.24664 -0.00004 0.00000 0.00111 0.00110 -1.24554 D18 2.93095 -0.00008 0.00000 0.00147 0.00144 2.93239 D19 -1.12611 0.00022 0.00000 0.00060 0.00061 -1.12550 D20 2.93147 0.00026 0.00000 0.00160 0.00160 2.93307 D21 0.82588 0.00021 0.00000 0.00195 0.00194 0.82782 D22 3.09891 0.00000 0.00000 -0.00111 -0.00110 3.09781 D23 0.87331 0.00003 0.00000 -0.00011 -0.00011 0.87320 D24 -1.23228 -0.00001 0.00000 0.00024 0.00023 -1.23205 D25 0.02366 -0.00016 0.00000 -0.00922 -0.00921 0.01445 D26 2.98778 -0.00003 0.00000 -0.00223 -0.00222 2.98556 D27 -2.95220 -0.00013 0.00000 -0.00557 -0.00558 -2.95778 D28 0.01192 0.00000 0.00000 0.00141 0.00141 0.01333 D29 -0.60213 0.00007 0.00000 0.00242 0.00245 -0.59968 D30 2.94602 0.00017 0.00000 0.00823 0.00822 2.95424 D31 1.19318 0.00002 0.00000 0.00653 0.00652 1.19970 D32 2.71777 -0.00013 0.00000 -0.00489 -0.00487 2.71291 D33 -0.01726 -0.00003 0.00000 0.00091 0.00091 -0.01636 D34 -1.77010 -0.00018 0.00000 -0.00079 -0.00080 -1.77090 D35 0.52456 0.00034 0.00000 0.01784 0.01781 0.54237 D36 2.68543 0.00021 0.00000 0.01749 0.01747 2.70289 D37 -1.58483 0.00017 0.00000 0.01662 0.01661 -1.56822 D38 -3.00424 0.00016 0.00000 0.01119 0.01117 -2.99306 D39 -0.84337 0.00003 0.00000 0.01084 0.01083 -0.83254 D40 1.16956 -0.00002 0.00000 0.00998 0.00998 1.17953 D41 -1.20051 0.00048 0.00000 0.01825 0.01823 -1.18228 D42 0.96036 0.00035 0.00000 0.01791 0.01789 0.97825 D43 2.97329 0.00030 0.00000 0.01704 0.01703 2.99032 D44 -1.09116 -0.00036 0.00000 0.00026 0.00025 -1.09091 D45 1.14322 -0.00013 0.00000 0.00120 0.00120 1.14442 D46 -3.02990 0.00014 0.00000 0.00198 0.00198 -3.02792 D47 1.02131 -0.00027 0.00000 -0.00164 -0.00168 1.01963 D48 -3.02750 -0.00004 0.00000 -0.00069 -0.00072 -3.02822 D49 -0.91743 0.00023 0.00000 0.00009 0.00005 -0.91738 D50 3.07532 -0.00008 0.00000 0.00307 0.00306 3.07838 D51 -0.97349 0.00015 0.00000 0.00401 0.00401 -0.96948 D52 1.13658 0.00042 0.00000 0.00480 0.00479 1.14137 D53 0.07189 -0.00009 0.00000 -0.02700 -0.02703 0.04487 D54 -2.00997 -0.00015 0.00000 -0.02853 -0.02854 -2.03852 D55 2.23298 0.00002 0.00000 -0.02276 -0.02279 2.21018 D56 -2.09002 -0.00020 0.00000 -0.02738 -0.02738 -2.11740 D57 2.11130 -0.00027 0.00000 -0.02891 -0.02890 2.08240 D58 0.07106 -0.00010 0.00000 -0.02313 -0.02315 0.04792 D59 2.16498 -0.00004 0.00000 -0.02566 -0.02568 2.13930 D60 0.08311 -0.00011 0.00000 -0.02719 -0.02719 0.05591 D61 -1.95713 0.00007 0.00000 -0.02141 -0.02144 -1.97857 D62 0.81612 -0.00012 0.00000 -0.00813 -0.00821 0.80792 D63 -1.37806 -0.00015 0.00000 -0.01212 -0.01212 -1.39018 D64 2.83946 -0.00010 0.00000 -0.00899 -0.00905 2.83041 D65 1.73462 0.00056 0.00000 0.01349 0.01355 1.74817 D66 -0.17152 0.00020 0.00000 0.01363 0.01366 -0.15786 D67 -2.52412 -0.00003 0.00000 0.01206 0.01205 -2.51208 D68 -1.62354 -0.00017 0.00000 -0.00546 -0.00538 -1.62892 D69 0.00205 -0.00023 0.00000 -0.01160 -0.01158 -0.00953 D70 3.13955 -0.00022 0.00000 -0.01125 -0.01123 3.12832 D71 0.00915 0.00031 0.00000 0.01152 0.01153 0.02068 D72 -3.12462 0.00004 0.00000 0.01448 0.01447 -3.11015 D73 0.06729 -0.00027 0.00000 -0.00276 -0.00276 0.06454 D74 1.83522 0.00002 0.00000 -0.00462 -0.00460 1.83062 D75 -1.81630 -0.00009 0.00000 -0.00287 -0.00284 -1.81914 D76 -1.74206 -0.00031 0.00000 -0.00442 -0.00443 -1.74649 D77 0.02587 -0.00003 0.00000 -0.00627 -0.00627 0.01959 D78 2.65753 -0.00013 0.00000 -0.00452 -0.00452 2.65301 D79 1.90153 -0.00006 0.00000 -0.00002 -0.00004 1.90149 D80 -2.61373 0.00023 0.00000 -0.00187 -0.00188 -2.61561 D81 0.01793 0.00012 0.00000 -0.00012 -0.00012 0.01781 D82 1.92070 -0.00018 0.00000 -0.00370 -0.00375 1.91695 D83 -1.23079 0.00016 0.00000 -0.00746 -0.00748 -1.23826 D84 -0.01733 -0.00028 0.00000 -0.00701 -0.00703 -0.02436 D85 3.11437 0.00006 0.00000 -0.01077 -0.01076 3.10361 D86 -2.68962 -0.00006 0.00000 -0.00292 -0.00295 -2.69257 D87 0.44208 0.00029 0.00000 -0.00668 -0.00668 0.43540 D88 -1.97462 -0.00005 0.00000 0.00799 0.00801 -1.96662 D89 1.17216 -0.00007 0.00000 0.00756 0.00757 1.17973 D90 1.63031 0.00014 0.00000 -0.00777 -0.00777 1.62253 D91 -0.01293 0.00006 0.00000 0.00716 0.00717 -0.00577 D92 3.13385 0.00004 0.00000 0.00673 0.00673 3.14058 D93 -1.98619 -0.00002 0.00000 -0.00628 -0.00628 -1.99248 D94 2.65375 -0.00010 0.00000 0.00864 0.00866 2.66241 D95 -0.48265 -0.00012 0.00000 0.00822 0.00822 -0.47443 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.045299 0.001800 NO RMS Displacement 0.008967 0.001200 NO Predicted change in Energy=-8.616502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625271 -4.578289 3.223544 2 6 0 -1.319539 -5.787282 3.240428 3 6 0 -2.633322 -5.797727 2.765457 4 6 0 -3.168519 -4.602615 2.285686 5 6 0 -2.777483 -3.309132 2.914553 6 6 0 -1.360963 -3.307138 3.471430 7 1 0 0.460002 -4.553364 3.414081 8 1 0 -0.802000 -6.731189 3.464731 9 1 0 -3.166448 -6.748826 2.623315 10 1 0 -4.128236 -4.599770 1.743024 11 1 0 -2.901482 -2.468233 2.178896 12 1 0 -1.404496 -3.160096 4.587139 13 1 0 -0.781906 -2.438371 3.058321 14 1 0 -3.503808 -3.104596 3.750012 15 8 0 -1.117567 -2.385516 0.205097 16 6 0 -1.861424 -4.596178 0.567242 17 6 0 -0.537920 -4.513917 1.047269 18 1 0 -2.347492 -5.495387 0.180604 19 1 0 0.185022 -5.332365 1.081689 20 6 0 -0.080106 -3.115965 0.818854 21 8 0 0.951723 -2.500879 1.035369 22 6 0 -2.209976 -3.256338 0.020578 23 8 0 -3.187097 -2.782251 -0.535523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394259 0.000000 3 C 2.393563 1.397044 0.000000 4 C 2.710771 2.394514 1.394600 0.000000 5 C 2.517589 2.893618 2.497222 1.490463 0.000000 6 C 1.489468 2.491223 2.884498 2.520219 1.522053 7 H 1.102153 2.172435 3.396734 3.800245 3.504134 8 H 2.173565 1.099599 2.171192 3.394317 3.989449 9 H 3.395451 2.171743 1.099553 2.172607 3.473847 10 H 3.803047 3.397232 2.171460 1.102519 2.205166 11 H 3.274868 3.826941 3.391385 2.153671 1.124134 12 H 2.116095 2.953465 3.433022 3.238723 2.169067 13 H 2.151994 3.396677 3.846919 3.313131 2.182023 14 H 3.276418 3.496786 2.996674 2.121493 1.125777 15 O 3.763194 4.563556 4.527266 3.667531 3.309009 16 C 2.929903 2.976288 2.621392 2.159071 2.829403 17 C 2.178978 2.653739 2.998507 2.908882 3.154980 18 H 3.614775 3.241051 2.618124 2.429506 3.526908 19 H 2.410964 2.670357 3.315825 3.637084 4.028560 20 C 2.866727 3.812630 4.183303 3.728273 3.421273 21 O 3.404505 4.563043 5.168652 4.791344 4.253421 22 C 3.810227 4.191180 3.764603 2.803922 2.949566 23 O 4.890734 5.174533 4.505134 3.357572 3.514030 6 7 8 9 10 6 C 0.000000 7 H 2.207324 0.000000 8 H 3.469381 2.517565 0.000000 9 H 3.977976 4.312366 2.509762 0.000000 10 H 3.509428 4.883289 4.309416 2.513641 0.000000 11 H 2.178900 4.144035 4.922803 4.311751 2.497671 12 H 1.126199 2.606457 3.791505 4.454219 4.192900 13 H 1.122819 2.478325 4.312059 4.945229 4.195185 14 H 2.170349 4.233623 4.531371 3.829318 2.579430 15 O 3.402581 4.181610 5.441477 5.392974 4.041320 16 C 3.216581 3.673600 3.751812 3.250295 2.553608 17 C 2.830242 2.568891 3.290920 3.793139 3.658116 18 H 4.073230 4.384609 3.834220 2.865072 2.532653 19 H 3.493204 2.474370 2.934248 3.951623 4.424732 20 C 2.951830 3.015466 4.537801 5.096986 4.409436 21 O 3.454413 3.180056 5.183905 6.125844 5.541850 22 C 3.554121 4.508538 5.091087 4.459434 2.907120 23 O 4.434629 5.660171 6.106130 5.070740 3.062824 11 12 13 14 15 11 H 0.000000 12 H 2.918780 0.000000 13 H 2.294969 1.801608 0.000000 14 H 1.798933 2.260746 2.886354 0.000000 15 O 2.661781 4.459215 2.873386 4.333318 0.000000 16 C 2.864839 4.293098 3.467991 3.879726 2.360403 17 C 3.324429 3.887733 2.900302 4.252940 2.361215 18 H 3.669297 5.075469 4.480810 4.449003 3.344341 19 H 4.351278 4.419672 3.635550 5.068567 3.339023 20 C 3.198348 3.994487 2.442717 4.507056 1.409461 21 O 4.019441 4.312936 2.664904 5.252192 2.232626 22 C 2.399505 4.638054 3.454900 3.950406 1.409161 23 O 2.747408 5.437104 4.338076 4.309295 2.233578 16 17 18 19 20 16 C 0.000000 17 C 1.410268 0.000000 18 H 1.092853 2.233594 0.000000 19 H 2.234852 1.092559 2.692983 0.000000 20 C 2.329685 1.488636 3.348142 2.247622 0.000000 21 O 3.538816 2.504296 4.536796 2.933818 1.220606 22 C 1.488456 2.330530 2.248968 3.342433 2.278880 23 O 2.502765 3.538649 2.928973 4.526548 3.405744 21 22 23 21 O 0.000000 22 C 3.405416 0.000000 23 O 4.435843 1.220153 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452274 -1.323451 0.055926 2 6 0 -2.345048 -0.569839 -0.704982 3 6 0 -2.270186 0.822520 -0.618588 4 6 0 -1.295715 1.378414 0.209843 5 6 0 -0.912813 0.686251 1.473083 6 6 0 -1.033475 -0.829108 1.397100 7 1 0 -1.349410 -2.407709 -0.113028 8 1 0 -2.975593 -1.046264 -1.469541 9 1 0 -2.850444 1.455022 -1.305800 10 1 0 -1.084537 2.459929 0.174108 11 1 0 0.132766 0.973265 1.769841 12 1 0 -1.810189 -1.173830 2.136158 13 1 0 -0.066970 -1.312010 1.702705 14 1 0 -1.586991 1.070701 2.288593 15 8 0 2.081956 -0.049212 0.273087 16 6 0 0.308649 0.724939 -1.078790 17 6 0 0.275372 -0.684630 -1.108158 18 1 0 -0.042514 1.390280 -1.871465 19 1 0 -0.089412 -1.301597 -1.932761 20 6 0 1.393588 -1.162574 -0.249553 21 8 0 1.821394 -2.257947 0.077588 22 6 0 1.462096 1.115118 -0.222741 23 8 0 1.964417 2.175455 0.112119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223431 0.8777273 0.6732612 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4046925247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000455 0.000433 -0.002691 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502782720578E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152101 0.000206004 -0.000515766 2 6 -0.000189294 -0.000092692 -0.000738033 3 6 0.000780948 -0.000422285 0.000540557 4 6 -0.000527265 0.000404084 0.000261172 5 6 0.000108050 0.000157706 -0.000310849 6 6 -0.000142900 -0.000688776 0.000264649 7 1 -0.000131919 0.000021248 -0.000054214 8 1 -0.000086825 0.000141262 0.000158687 9 1 0.000060986 -0.000017903 -0.000010021 10 1 0.000037595 0.000010268 -0.000142134 11 1 -0.000111063 0.000156674 0.000092584 12 1 0.000140009 0.000294683 0.000088451 13 1 -0.000018028 0.000573721 -0.000392683 14 1 -0.000031581 -0.000291288 0.000127034 15 8 -0.000212820 0.000070368 0.000134418 16 6 0.000027816 0.000320295 -0.000062865 17 6 0.000376692 -0.000364386 0.000803593 18 1 -0.000013966 0.000154435 -0.000144797 19 1 -0.000026302 -0.000022896 -0.000066871 20 6 0.000364031 -0.000421559 0.000473890 21 8 0.000028603 -0.000191483 0.000048334 22 6 0.000547925 -0.000352805 -0.000649148 23 8 -0.000828587 0.000355326 0.000094011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828587 RMS 0.000328424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758762 RMS 0.000145550 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07271 0.00145 0.00886 0.01235 0.01893 Eigenvalues --- 0.01996 0.02028 0.02384 0.02647 0.03040 Eigenvalues --- 0.03122 0.03424 0.03483 0.03863 0.04212 Eigenvalues --- 0.04361 0.04892 0.05364 0.05897 0.06406 Eigenvalues --- 0.06870 0.07013 0.07475 0.07657 0.07788 Eigenvalues --- 0.08740 0.09922 0.10312 0.11107 0.12205 Eigenvalues --- 0.13084 0.14632 0.15657 0.15997 0.17142 Eigenvalues --- 0.18506 0.19127 0.21519 0.23013 0.25091 Eigenvalues --- 0.27004 0.28471 0.28628 0.31173 0.31301 Eigenvalues --- 0.31429 0.31583 0.32338 0.32739 0.32764 Eigenvalues --- 0.33020 0.33063 0.34083 0.34190 0.35866 Eigenvalues --- 0.36095 0.39193 0.43086 0.50365 0.53803 Eigenvalues --- 0.62163 0.97912 1.014951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D94 D87 1 0.49205 0.45958 0.24521 0.15283 -0.15234 R1 D7 D1 R7 D80 1 -0.14704 0.14692 -0.14593 -0.14478 -0.14115 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06555 -0.14704 -0.00034 -0.07271 2 R2 0.01165 -0.02104 -0.00030 0.00145 3 R3 0.00816 -0.00059 0.00020 0.00886 4 R4 -0.20647 0.49205 -0.00010 0.01235 5 R5 -0.03750 0.09398 0.00002 0.01893 6 R6 -0.00318 -0.00098 0.00000 0.01996 7 R7 0.06287 -0.14478 -0.00004 0.02028 8 R8 -0.00316 -0.00227 -0.00002 0.02384 9 R9 0.02603 -0.01361 -0.00005 0.02647 10 R10 0.00802 -0.00155 -0.00043 0.03040 11 R11 -0.20323 0.45958 -0.00010 0.03122 12 R12 0.00453 0.02935 0.00005 0.03424 13 R13 -0.00162 -0.00395 -0.00004 0.03483 14 R14 -0.00329 0.00475 -0.00004 0.03863 15 R15 -0.00298 0.01196 -0.00005 0.04212 16 R16 -0.00765 -0.02017 -0.00011 0.04361 17 R17 0.39939 0.24521 -0.00026 0.04892 18 R18 -0.00529 0.00890 -0.00014 0.05364 19 R19 -0.00259 0.02883 -0.00014 0.05897 20 R20 0.06742 -0.12997 -0.00001 0.06406 21 R21 0.01419 -0.01147 -0.00011 0.06870 22 R22 0.01219 0.03595 0.00002 0.07013 23 R23 0.01427 -0.00922 0.00011 0.07475 24 R24 0.01848 0.01697 -0.00016 0.07657 25 R25 0.00039 0.02641 0.00016 0.07788 26 R26 0.00050 0.00664 0.00006 0.08740 27 A1 -0.05155 0.02455 0.00043 0.09922 28 A2 -0.01011 0.01662 0.00027 0.10312 29 A3 0.08002 -0.10010 -0.00007 0.11107 30 A4 -0.00355 0.02820 -0.00021 0.12205 31 A5 0.06341 -0.03622 -0.00049 0.13084 32 A6 0.02030 -0.03799 -0.00024 0.14632 33 A7 -0.01686 0.03542 0.00006 0.15657 34 A8 -0.00914 -0.00863 0.00002 0.15997 35 A9 0.03218 -0.02463 0.00022 0.17142 36 A10 -0.01851 0.02763 0.00015 0.18506 37 A11 0.02999 -0.02425 0.00058 0.19127 38 A12 -0.00702 -0.00236 0.00027 0.21519 39 A13 -0.04835 0.01826 -0.00012 0.23013 40 A14 -0.01795 0.00409 -0.00006 0.25091 41 A15 0.09009 -0.06713 0.00008 0.27004 42 A16 -0.00391 0.02969 0.00041 0.28471 43 A17 0.04815 -0.02347 0.00006 0.28628 44 A18 0.03630 -0.04012 0.00032 0.31173 45 A19 -0.01747 0.01291 0.00010 0.31301 46 A20 -0.00521 0.00533 -0.00005 0.31429 47 A21 0.00979 -0.00877 0.00028 0.31583 48 A22 0.00620 0.00563 -0.00003 0.32338 49 A23 0.00264 -0.01060 0.00010 0.32739 50 A24 0.00573 -0.00636 -0.00003 0.32764 51 A25 -0.01352 0.02147 -0.00009 0.33020 52 A26 0.00135 -0.02133 -0.00006 0.33063 53 A27 -0.01228 0.00158 -0.00008 0.34083 54 A28 0.00352 -0.02167 -0.00007 0.34190 55 A29 0.01668 0.01636 -0.00021 0.35866 56 A30 0.00511 0.00080 0.00022 0.36095 57 A31 -0.05596 0.02931 -0.00059 0.39193 58 A32 0.00525 -0.00431 -0.00002 0.43086 59 A33 0.00023 -0.02347 -0.00056 0.50365 60 A34 0.09080 -0.06888 -0.00020 0.53803 61 A35 0.09935 -0.01928 0.00024 0.62163 62 A36 -0.05653 0.03333 0.00070 0.97912 63 A37 -0.00688 0.01731 0.00040 1.01495 64 A38 -0.03412 0.00808 0.000001000.00000 65 A39 -0.00084 0.01082 0.000001000.00000 66 A40 0.08886 -0.09053 0.000001000.00000 67 A41 0.10553 -0.05346 0.000001000.00000 68 A42 -0.05166 0.02766 0.000001000.00000 69 A43 -0.02075 0.03410 0.000001000.00000 70 A44 -0.02644 0.00709 0.000001000.00000 71 A45 0.08158 -0.01891 0.000001000.00000 72 A46 -0.11524 0.01082 0.000001000.00000 73 A47 0.05558 -0.01159 0.000001000.00000 74 A48 0.01459 -0.02194 0.000001000.00000 75 A49 -0.00751 0.00002 0.000001000.00000 76 A50 -0.00711 0.02201 0.000001000.00000 77 A51 0.00816 -0.02554 0.000001000.00000 78 A52 -0.00319 0.01547 0.000001000.00000 79 A53 -0.00510 0.00986 0.000001000.00000 80 D1 0.14228 -0.14593 0.000001000.00000 81 D2 0.18641 -0.13396 0.000001000.00000 82 D3 -0.04031 0.05384 0.000001000.00000 83 D4 0.00381 0.06581 0.000001000.00000 84 D5 0.03069 -0.04908 0.000001000.00000 85 D6 0.07481 -0.03711 0.000001000.00000 86 D7 -0.16087 0.14692 0.000001000.00000 87 D8 -0.16383 0.11839 0.000001000.00000 88 D9 -0.16337 0.10836 0.000001000.00000 89 D10 0.01455 -0.04146 0.000001000.00000 90 D11 0.01159 -0.06999 0.000001000.00000 91 D12 0.01205 -0.08002 0.000001000.00000 92 D13 -0.04194 0.01371 0.000001000.00000 93 D14 -0.04489 -0.01481 0.000001000.00000 94 D15 -0.04444 -0.02484 0.000001000.00000 95 D16 -0.00898 0.01317 0.000001000.00000 96 D17 0.01296 0.01543 0.000001000.00000 97 D18 0.01209 0.03201 0.000001000.00000 98 D19 0.01569 0.01625 0.000001000.00000 99 D20 0.03763 0.01851 0.000001000.00000 100 D21 0.03676 0.03509 0.000001000.00000 101 D22 -0.00091 0.00524 0.000001000.00000 102 D23 0.02103 0.00750 0.000001000.00000 103 D24 0.02016 0.02408 0.000001000.00000 104 D25 0.02125 0.01555 0.000001000.00000 105 D26 0.04971 0.02209 0.000001000.00000 106 D27 -0.01850 0.00205 0.000001000.00000 107 D28 0.00996 0.00859 0.000001000.00000 108 D29 -0.16147 0.11421 0.000001000.00000 109 D30 0.03421 -0.03702 0.000001000.00000 110 D31 -0.05991 0.04983 0.000001000.00000 111 D32 -0.19379 0.10987 0.000001000.00000 112 D33 0.00189 -0.04136 0.000001000.00000 113 D34 -0.09223 0.04549 0.000001000.00000 114 D35 0.13014 -0.11117 0.000001000.00000 115 D36 0.12149 -0.09021 0.000001000.00000 116 D37 0.13099 -0.09984 0.000001000.00000 117 D38 -0.05935 0.02755 0.000001000.00000 118 D39 -0.06801 0.04852 0.000001000.00000 119 D40 -0.05850 0.03889 0.000001000.00000 120 D41 0.00716 -0.02232 0.000001000.00000 121 D42 -0.00149 -0.00135 0.000001000.00000 122 D43 0.00801 -0.01098 0.000001000.00000 123 D44 0.02016 0.01219 0.000001000.00000 124 D45 -0.00411 0.01433 0.000001000.00000 125 D46 -0.01149 0.00768 0.000001000.00000 126 D47 -0.00097 0.01163 0.000001000.00000 127 D48 -0.02524 0.01377 0.000001000.00000 128 D49 -0.03262 0.00712 0.000001000.00000 129 D50 0.01681 0.02589 0.000001000.00000 130 D51 -0.00746 0.02802 0.000001000.00000 131 D52 -0.01484 0.02137 0.000001000.00000 132 D53 0.02588 -0.01640 0.000001000.00000 133 D54 0.03039 0.01181 0.000001000.00000 134 D55 0.01262 0.01418 0.000001000.00000 135 D56 0.04070 -0.03715 0.000001000.00000 136 D57 0.04521 -0.00895 0.000001000.00000 137 D58 0.02744 -0.00657 0.000001000.00000 138 D59 0.02877 -0.02658 0.000001000.00000 139 D60 0.03328 0.00163 0.000001000.00000 140 D61 0.01551 0.00400 0.000001000.00000 141 D62 -0.01290 0.05460 0.000001000.00000 142 D63 0.00133 0.01404 0.000001000.00000 143 D64 -0.01471 0.03068 0.000001000.00000 144 D65 -0.02244 0.00333 0.000001000.00000 145 D66 -0.03439 0.02562 0.000001000.00000 146 D67 -0.03252 0.00396 0.000001000.00000 147 D68 0.10573 -0.02853 0.000001000.00000 148 D69 0.01291 -0.02499 0.000001000.00000 149 D70 0.00439 -0.00644 0.000001000.00000 150 D71 -0.01617 0.02299 0.000001000.00000 151 D72 -0.00650 0.03893 0.000001000.00000 152 D73 -0.00445 -0.01911 0.000001000.00000 153 D74 0.08824 -0.11713 0.000001000.00000 154 D75 -0.11445 0.02210 0.000001000.00000 155 D76 -0.09731 0.07521 0.000001000.00000 156 D77 -0.00462 -0.02282 0.000001000.00000 157 D78 -0.20731 0.11641 0.000001000.00000 158 D79 0.10430 -0.04312 0.000001000.00000 159 D80 0.19698 -0.14115 0.000001000.00000 160 D81 -0.00570 -0.00192 0.000001000.00000 161 D82 0.05051 -0.04093 0.000001000.00000 162 D83 0.03832 -0.06113 0.000001000.00000 163 D84 0.01367 -0.01295 0.000001000.00000 164 D85 0.00147 -0.03315 0.000001000.00000 165 D86 0.21053 -0.13214 0.000001000.00000 166 D87 0.19833 -0.15234 0.000001000.00000 167 D88 -0.03962 0.01510 0.000001000.00000 168 D89 -0.02881 -0.00834 0.000001000.00000 169 D90 0.04274 -0.00080 0.000001000.00000 170 D91 -0.00428 0.01659 0.000001000.00000 171 D92 0.00653 -0.00684 0.000001000.00000 172 D93 -0.15500 0.13544 0.000001000.00000 173 D94 -0.20201 0.15283 0.000001000.00000 174 D95 -0.19121 0.12939 0.000001000.00000 RFO step: Lambda0=1.599210968D-06 Lambda=-8.53306557D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01451470 RMS(Int)= 0.00016799 Iteration 2 RMS(Cart)= 0.00018761 RMS(Int)= 0.00005666 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63477 -0.00010 0.00000 -0.00395 -0.00395 2.63082 R2 2.81469 0.00006 0.00000 -0.00037 -0.00042 2.81427 R3 2.08277 -0.00014 0.00000 -0.00095 -0.00095 2.08182 R4 4.11767 -0.00055 0.00000 0.01001 0.01002 4.12769 R5 2.64003 -0.00058 0.00000 -0.00227 -0.00224 2.63779 R6 2.07794 -0.00013 0.00000 -0.00070 -0.00070 2.07724 R7 2.63541 0.00052 0.00000 0.00347 0.00350 2.63891 R8 2.07785 -0.00001 0.00000 -0.00016 -0.00016 2.07769 R9 2.81657 -0.00006 0.00000 -0.00020 -0.00014 2.81643 R10 2.08346 0.00004 0.00000 0.00070 0.00070 2.08416 R11 4.08005 0.00017 0.00000 -0.00464 -0.00468 4.07538 R12 2.87626 0.00002 0.00000 0.00010 0.00014 2.87640 R13 2.12431 0.00007 0.00000 0.00056 0.00056 2.12486 R14 2.12741 0.00006 0.00000 0.00056 0.00056 2.12797 R15 2.12821 0.00012 0.00000 0.00077 0.00077 2.12898 R16 2.12182 0.00038 0.00000 0.00109 0.00118 2.12300 R17 4.61607 -0.00012 0.00000 -0.05068 -0.05068 4.56539 R18 2.66349 0.00040 0.00000 0.00096 0.00094 2.66444 R19 2.66293 0.00011 0.00000 0.00058 0.00051 2.66344 R20 2.66502 0.00032 0.00000 -0.00141 -0.00143 2.66359 R21 2.06519 -0.00007 0.00000 -0.00021 -0.00021 2.06498 R22 2.81277 0.00007 0.00000 0.00209 0.00206 2.81483 R23 2.06464 0.00000 0.00000 -0.00034 -0.00034 2.06429 R24 2.81311 -0.00030 0.00000 -0.00200 -0.00201 2.81110 R25 2.30661 -0.00006 0.00000 -0.00040 -0.00040 2.30621 R26 2.30575 0.00076 0.00000 0.00171 0.00171 2.30747 A1 2.08525 0.00005 0.00000 0.00647 0.00643 2.09168 A2 2.10347 -0.00006 0.00000 -0.00288 -0.00287 2.10060 A3 1.62850 -0.00009 0.00000 -0.00320 -0.00315 1.62535 A4 2.02450 0.00000 0.00000 -0.00042 -0.00041 2.02408 A5 1.73231 0.00021 0.00000 -0.00871 -0.00878 1.72353 A6 1.70371 -0.00010 0.00000 0.00384 0.00388 1.70759 A7 2.06081 0.00015 0.00000 0.00140 0.00135 2.06216 A8 2.10883 -0.00010 0.00000 -0.00074 -0.00072 2.10812 A9 2.10081 -0.00003 0.00000 -0.00095 -0.00092 2.09989 A10 2.06173 -0.00007 0.00000 -0.00019 -0.00022 2.06150 A11 2.10178 -0.00003 0.00000 -0.00177 -0.00175 2.10002 A12 2.10681 0.00009 0.00000 0.00162 0.00164 2.10845 A13 2.09193 -0.00003 0.00000 -0.00316 -0.00322 2.08872 A14 2.10087 0.00009 0.00000 0.00106 0.00107 2.10194 A15 1.61485 -0.00014 0.00000 0.00105 0.00111 1.61596 A16 2.01951 -0.00003 0.00000 0.00070 0.00075 2.02026 A17 1.74609 0.00007 0.00000 0.00440 0.00434 1.75044 A18 1.70644 0.00000 0.00000 -0.00194 -0.00195 1.70449 A19 1.98196 0.00000 0.00000 -0.00063 -0.00081 1.98115 A20 1.92210 0.00005 0.00000 0.00128 0.00133 1.92343 A21 1.87709 -0.00010 0.00000 -0.00260 -0.00253 1.87455 A22 1.91890 0.00002 0.00000 0.00129 0.00137 1.92027 A23 1.90571 0.00001 0.00000 -0.00119 -0.00117 1.90454 A24 1.85312 0.00003 0.00000 0.00190 0.00188 1.85499 A25 1.97978 -0.00007 0.00000 0.00159 0.00138 1.98116 A26 1.87067 0.00011 0.00000 0.00256 0.00266 1.87333 A27 1.92236 -0.00003 0.00000 -0.00113 -0.00121 1.92115 A28 1.90356 0.00000 0.00000 0.00087 0.00087 1.90443 A29 1.92449 0.00009 0.00000 -0.00135 -0.00110 1.92339 A30 1.85814 -0.00009 0.00000 -0.00268 -0.00274 1.85540 A31 1.84507 -0.00023 0.00000 0.02439 0.02437 1.86944 A32 1.88323 0.00016 0.00000 0.00078 0.00078 1.88401 A33 1.87278 -0.00015 0.00000 0.00337 0.00330 1.87608 A34 1.58067 0.00006 0.00000 -0.00396 -0.00389 1.57677 A35 1.72464 0.00000 0.00000 0.00353 0.00348 1.72812 A36 2.19669 -0.00002 0.00000 -0.00107 -0.00106 2.19563 A37 1.86739 0.00018 0.00000 0.00134 0.00137 1.86876 A38 2.10200 -0.00012 0.00000 -0.00153 -0.00155 2.10045 A39 1.87613 0.00006 0.00000 -0.00275 -0.00277 1.87336 A40 1.54372 0.00005 0.00000 -0.00213 -0.00211 1.54161 A41 1.76534 -0.00011 0.00000 0.00054 0.00051 1.76586 A42 2.19940 0.00004 0.00000 0.00190 0.00190 2.20130 A43 1.86624 -0.00003 0.00000 0.00016 0.00011 1.86635 A44 2.09996 -0.00002 0.00000 0.00028 0.00032 2.10029 A45 1.61480 -0.00014 0.00000 -0.02366 -0.02363 1.59117 A46 1.60227 0.00023 0.00000 -0.00258 -0.00276 1.59951 A47 1.51122 -0.00011 0.00000 0.02175 0.02188 1.53310 A48 1.90405 -0.00005 0.00000 0.00009 0.00007 1.90413 A49 2.02452 0.00013 0.00000 0.00037 0.00040 2.02493 A50 2.35460 -0.00008 0.00000 -0.00046 -0.00048 2.35412 A51 1.90355 -0.00027 0.00000 -0.00237 -0.00239 1.90116 A52 2.02681 0.00023 0.00000 0.00209 0.00210 2.02891 A53 2.35275 0.00004 0.00000 0.00027 0.00027 2.35303 D1 0.60195 -0.00003 0.00000 -0.00970 -0.00976 0.59219 D2 -2.70982 0.00012 0.00000 -0.01167 -0.01171 -2.72153 D3 -2.94835 -0.00004 0.00000 -0.00092 -0.00096 -2.94932 D4 0.02306 0.00010 0.00000 -0.00289 -0.00292 0.02015 D5 -1.18828 -0.00023 0.00000 0.00113 0.00118 -1.18710 D6 1.78313 -0.00008 0.00000 -0.00084 -0.00077 1.78236 D7 -0.60759 0.00001 0.00000 0.03072 0.03077 -0.57682 D8 1.49452 0.00003 0.00000 0.03453 0.03454 1.52905 D9 -2.77406 -0.00003 0.00000 0.03219 0.03213 -2.74193 D10 2.92477 0.00003 0.00000 0.02298 0.02300 2.94776 D11 -1.25631 0.00006 0.00000 0.02680 0.02677 -1.22954 D12 0.75830 0.00000 0.00000 0.02446 0.02436 0.78266 D13 1.12310 0.00004 0.00000 0.02339 0.02338 1.14648 D14 -3.05798 0.00007 0.00000 0.02721 0.02715 -3.03083 D15 -1.04337 0.00000 0.00000 0.02487 0.02475 -1.01863 D16 0.97907 0.00018 0.00000 0.01151 0.01150 0.99057 D17 -1.24554 0.00011 0.00000 0.01084 0.01082 -1.23472 D18 2.93239 0.00013 0.00000 0.01097 0.01089 2.94328 D19 -1.12550 0.00012 0.00000 0.00700 0.00699 -1.11851 D20 2.93307 0.00004 0.00000 0.00634 0.00632 2.93938 D21 0.82782 0.00006 0.00000 0.00646 0.00639 0.83421 D22 3.09781 0.00009 0.00000 0.00853 0.00854 3.10635 D23 0.87320 0.00002 0.00000 0.00786 0.00786 0.88106 D24 -1.23205 0.00004 0.00000 0.00799 0.00793 -1.22412 D25 0.01445 0.00004 0.00000 -0.00390 -0.00389 0.01055 D26 2.98556 0.00003 0.00000 -0.00595 -0.00593 2.97963 D27 -2.95778 -0.00010 0.00000 -0.00196 -0.00197 -2.95975 D28 0.01333 -0.00010 0.00000 -0.00401 -0.00401 0.00932 D29 -0.59968 0.00001 0.00000 -0.00266 -0.00262 -0.60230 D30 2.95424 -0.00006 0.00000 0.00107 0.00108 2.95532 D31 1.19970 0.00001 0.00000 0.00254 0.00253 1.20222 D32 2.71291 0.00003 0.00000 -0.00026 -0.00023 2.71268 D33 -0.01636 -0.00005 0.00000 0.00347 0.00348 -0.01288 D34 -1.77090 0.00002 0.00000 0.00494 0.00492 -1.76598 D35 0.54237 -0.00008 0.00000 0.02368 0.02364 0.56601 D36 2.70289 -0.00003 0.00000 0.02590 0.02587 2.72876 D37 -1.56822 -0.00002 0.00000 0.02739 0.02738 -1.54084 D38 -2.99306 0.00001 0.00000 0.02025 0.02023 -2.97283 D39 -0.83254 0.00007 0.00000 0.02247 0.02246 -0.81008 D40 1.17953 0.00007 0.00000 0.02395 0.02397 1.20350 D41 -1.18228 0.00004 0.00000 0.02061 0.02056 -1.16172 D42 0.97825 0.00010 0.00000 0.02283 0.02279 1.00104 D43 2.99032 0.00010 0.00000 0.02431 0.02430 3.01462 D44 -1.09091 0.00017 0.00000 0.01158 0.01158 -1.07933 D45 1.14442 0.00013 0.00000 0.00970 0.00971 1.15413 D46 -3.02792 0.00002 0.00000 0.00777 0.00776 -3.02016 D47 1.01963 0.00012 0.00000 0.00927 0.00922 1.02885 D48 -3.02822 0.00008 0.00000 0.00739 0.00735 -3.02087 D49 -0.91738 -0.00003 0.00000 0.00546 0.00541 -0.91198 D50 3.07838 0.00011 0.00000 0.01056 0.01055 3.08893 D51 -0.96948 0.00007 0.00000 0.00868 0.00868 -0.96080 D52 1.14137 -0.00005 0.00000 0.00675 0.00673 1.14810 D53 0.04487 0.00002 0.00000 -0.03624 -0.03623 0.00863 D54 -2.03852 -0.00007 0.00000 -0.04110 -0.04109 -2.07961 D55 2.21018 -0.00001 0.00000 -0.03760 -0.03766 2.17252 D56 -2.11740 -0.00006 0.00000 -0.03846 -0.03844 -2.15584 D57 2.08240 -0.00015 0.00000 -0.04332 -0.04330 2.03910 D58 0.04792 -0.00009 0.00000 -0.03982 -0.03986 0.00805 D59 2.13930 -0.00011 0.00000 -0.04080 -0.04080 2.09850 D60 0.05591 -0.00020 0.00000 -0.04566 -0.04566 0.01025 D61 -1.97857 -0.00014 0.00000 -0.04216 -0.04223 -2.02080 D62 0.80792 -0.00023 0.00000 -0.01751 -0.01767 0.79025 D63 -1.39018 -0.00018 0.00000 -0.01777 -0.01778 -1.40796 D64 2.83041 -0.00017 0.00000 -0.01654 -0.01666 2.81375 D65 1.74817 0.00008 0.00000 0.02272 0.02294 1.77111 D66 -0.15786 0.00012 0.00000 0.02393 0.02401 -0.13385 D67 -2.51208 0.00021 0.00000 0.02458 0.02452 -2.48756 D68 -1.62892 -0.00022 0.00000 0.00135 0.00149 -1.62743 D69 -0.00953 -0.00002 0.00000 -0.00963 -0.00965 -0.01918 D70 3.12832 -0.00003 0.00000 -0.01137 -0.01135 3.11697 D71 0.02068 0.00001 0.00000 0.00569 0.00570 0.02638 D72 -3.11015 -0.00020 0.00000 0.00735 0.00733 -3.10282 D73 0.06454 -0.00014 0.00000 -0.01257 -0.01255 0.05199 D74 1.83062 0.00000 0.00000 -0.01671 -0.01668 1.81394 D75 -1.81914 -0.00003 0.00000 -0.01208 -0.01201 -1.83115 D76 -1.74649 -0.00008 0.00000 -0.00954 -0.00955 -1.75604 D77 0.01959 0.00006 0.00000 -0.01367 -0.01368 0.00591 D78 2.65301 0.00003 0.00000 -0.00905 -0.00901 2.64400 D79 1.90149 -0.00013 0.00000 -0.00671 -0.00675 1.89474 D80 -2.61561 0.00001 0.00000 -0.01085 -0.01088 -2.62649 D81 0.01781 -0.00002 0.00000 -0.00622 -0.00621 0.01160 D82 1.91695 -0.00010 0.00000 0.00598 0.00588 1.92284 D83 -1.23826 0.00016 0.00000 0.00389 0.00385 -1.23442 D84 -0.02436 0.00001 0.00000 0.00057 0.00055 -0.02381 D85 3.10361 0.00028 0.00000 -0.00152 -0.00149 3.10212 D86 -2.69257 -0.00006 0.00000 0.00312 0.00306 -2.68950 D87 0.43540 0.00020 0.00000 0.00103 0.00102 0.43643 D88 -1.96662 0.00002 0.00000 0.01274 0.01278 -1.95384 D89 1.17973 0.00002 0.00000 0.01494 0.01493 1.19467 D90 1.62253 -0.00004 0.00000 -0.01597 -0.01600 1.60653 D91 -0.00577 0.00003 0.00000 0.00999 0.00998 0.00421 D92 3.14058 0.00004 0.00000 0.01219 0.01214 -3.13046 D93 -1.99248 -0.00005 0.00000 -0.01109 -0.01110 -2.00357 D94 2.66241 0.00002 0.00000 0.01487 0.01488 2.67729 D95 -0.47443 0.00003 0.00000 0.01707 0.01704 -0.45738 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.076726 0.001800 NO RMS Displacement 0.014491 0.001200 NO Predicted change in Energy=-4.344508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630281 -4.576126 3.229301 2 6 0 -1.320095 -5.785295 3.243465 3 6 0 -2.630446 -5.801674 2.762704 4 6 0 -3.170367 -4.606536 2.282902 5 6 0 -2.788906 -3.315403 2.922217 6 6 0 -1.364739 -3.301157 3.459260 7 1 0 0.453299 -4.550991 3.426430 8 1 0 -0.800095 -6.727079 3.469186 9 1 0 -3.155425 -6.756266 2.614446 10 1 0 -4.128260 -4.606000 1.736272 11 1 0 -2.936683 -2.466037 2.200360 12 1 0 -1.391680 -3.125257 4.571724 13 1 0 -0.792196 -2.441296 3.017720 14 1 0 -3.505449 -3.135742 3.772118 15 8 0 -1.104856 -2.382947 0.213760 16 6 0 -1.861383 -4.589457 0.569082 17 6 0 -0.537607 -4.517426 1.047779 18 1 0 -2.351699 -5.484051 0.177451 19 1 0 0.178431 -5.341419 1.087938 20 6 0 -0.068395 -3.124870 0.816491 21 8 0 0.972364 -2.521534 1.021825 22 6 0 -2.204137 -3.245046 0.027029 23 8 0 -3.179699 -2.763817 -0.527664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392169 0.000000 3 C 2.391723 1.395858 0.000000 4 C 2.710835 2.394924 1.396452 0.000000 5 C 2.518608 2.891535 2.496416 1.490389 0.000000 6 C 1.489247 2.493893 2.887869 2.519548 1.522127 7 H 1.101652 2.168388 3.393261 3.800223 3.506110 8 H 2.170941 1.099230 2.169257 3.394431 3.986738 9 H 3.392257 2.169536 1.099468 2.175197 3.473988 10 H 3.803404 3.398258 2.174085 1.102889 2.205895 11 H 3.291000 3.836522 3.396540 2.154799 1.124428 12 H 2.118219 2.974088 3.459812 3.255245 2.170085 13 H 2.151391 3.392930 3.838794 3.299079 2.181751 14 H 3.261280 3.474965 2.981902 2.119736 1.126075 15 O 3.758822 4.560857 4.529044 3.673151 3.322836 16 C 2.931306 2.979152 2.621623 2.156597 2.832094 17 C 2.184278 2.653454 2.995035 2.909449 3.166500 18 H 3.619585 3.248907 2.619565 2.423463 3.525326 19 H 2.413529 2.662499 3.302494 3.630763 4.034155 20 C 2.871151 3.812456 4.185347 3.737368 3.445514 21 O 3.415079 4.565434 5.173994 4.806222 4.288225 22 C 3.808325 4.192834 3.768554 2.806460 2.954491 23 O 4.888637 5.177729 4.511848 3.360801 3.515487 6 7 8 9 10 6 C 0.000000 7 H 2.206451 0.000000 8 H 3.472156 2.511610 0.000000 9 H 3.982215 4.306442 2.505796 0.000000 10 H 3.508325 4.883681 4.310295 2.518181 0.000000 11 H 2.180198 4.164404 4.932688 4.315712 2.492925 12 H 1.126607 2.597762 3.812964 4.486196 4.209662 13 H 1.123444 2.483771 4.309504 4.936238 4.178203 14 H 2.169765 4.218308 4.506486 3.817187 2.587320 15 O 3.382887 4.177262 5.437110 5.393890 4.049812 16 C 3.203046 3.677454 3.755844 3.248557 2.549772 17 C 2.824659 2.577014 3.288568 3.784154 3.657137 18 H 4.063175 4.392548 3.845532 2.864167 2.521322 19 H 3.488153 2.483721 2.923680 3.930218 4.416873 20 C 2.948867 3.019564 4.533000 5.094058 4.418398 21 O 3.465683 3.189083 5.178590 6.124381 5.556240 22 C 3.533829 4.508146 5.093558 4.464116 2.911349 23 O 4.413432 5.659286 6.111037 5.080658 3.069008 11 12 13 14 15 11 H 0.000000 12 H 2.906023 0.000000 13 H 2.295107 1.800587 0.000000 14 H 1.800673 2.259978 2.900538 0.000000 15 O 2.703530 4.430028 2.821941 4.357920 0.000000 16 C 2.885524 4.287849 3.428350 3.882742 2.359507 17 C 3.360387 3.884040 2.873290 4.259010 2.360797 18 H 3.680051 5.078896 4.444945 4.446047 3.342572 19 H 4.382835 4.417396 3.616198 5.063676 3.341194 20 C 3.252112 3.981565 2.415899 4.533122 1.409960 21 O 4.083219 4.307548 2.665278 5.290764 2.233164 22 C 2.422157 4.618299 3.403502 3.966239 1.409434 23 O 2.754968 5.415848 4.286483 4.328114 2.236011 16 17 18 19 20 16 C 0.000000 17 C 1.409511 0.000000 18 H 1.092742 2.232211 0.000000 19 H 2.235062 1.092378 2.692748 0.000000 20 C 2.328310 1.487570 3.344785 2.246708 0.000000 21 O 3.537146 2.502853 4.531984 2.930265 1.220392 22 C 1.489544 2.331995 2.248898 3.346183 2.280151 23 O 2.504749 3.540877 2.929581 4.531141 3.408419 21 22 23 21 O 0.000000 22 C 3.406355 0.000000 23 O 4.438384 1.221060 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442964 -1.332231 0.078072 2 6 0 -2.340131 -0.600661 -0.695252 3 6 0 -2.278268 0.792511 -0.634721 4 6 0 -1.311190 1.373147 0.188504 5 6 0 -0.933399 0.706257 1.466702 6 6 0 -1.013882 -0.812532 1.406099 7 1 0 -1.333960 -2.417982 -0.073262 8 1 0 -2.964444 -1.095951 -1.452370 9 1 0 -2.860291 1.405073 -1.338175 10 1 0 -1.109260 2.456076 0.135094 11 1 0 0.098150 1.024909 1.780876 12 1 0 -1.763733 -1.172864 2.165788 13 1 0 -0.027691 -1.265211 1.697020 14 1 0 -1.635913 1.081409 2.262805 15 8 0 2.079643 -0.036169 0.278587 16 6 0 0.304021 0.716613 -1.080736 17 6 0 0.280396 -0.692544 -1.101718 18 1 0 -0.047954 1.373786 -1.879686 19 1 0 -0.086715 -1.318407 -1.918305 20 6 0 1.404533 -1.157534 -0.245584 21 8 0 1.847026 -2.248055 0.077403 22 6 0 1.453356 1.121995 -0.224327 23 8 0 1.947954 2.189103 0.103758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217243 0.8767252 0.6724761 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3104623739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.004675 0.000136 -0.004225 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503045219239E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558275 0.001681156 -0.000309298 2 6 0.000159220 -0.000884463 -0.000231001 3 6 -0.001615779 0.001174590 -0.000944988 4 6 -0.000179619 -0.001385796 0.001097041 5 6 0.000147015 -0.000004347 -0.000283519 6 6 -0.000031945 -0.000181392 0.000593371 7 1 0.000358610 0.000265740 -0.000146047 8 1 0.000094243 -0.000217391 0.000349186 9 1 -0.000235417 0.000107302 -0.000051916 10 1 0.000303562 -0.000098933 0.000121033 11 1 0.000107696 -0.000217344 0.000114500 12 1 0.000025209 0.000016392 -0.000198893 13 1 -0.000133885 0.000457952 -0.000086046 14 1 -0.000040034 -0.000102480 -0.000064762 15 8 -0.000607595 0.000095683 -0.000314581 16 6 -0.000553222 0.000332279 -0.000654704 17 6 0.000352695 -0.000609486 0.000281076 18 1 -0.000143262 -0.000014475 -0.000214294 19 1 -0.000028582 -0.000109546 -0.000119310 20 6 -0.000048182 -0.000126187 0.000349660 21 8 0.000288586 0.000205061 0.000142213 22 6 0.000038535 0.000041345 -0.000727176 23 8 0.001183875 -0.000425660 0.001298453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681156 RMS 0.000533631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001703460 RMS 0.000285732 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 26 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07211 0.00111 0.00554 0.01108 0.01901 Eigenvalues --- 0.01992 0.02016 0.02361 0.02559 0.02913 Eigenvalues --- 0.03117 0.03439 0.03480 0.03847 0.04213 Eigenvalues --- 0.04317 0.04774 0.05322 0.05876 0.06425 Eigenvalues --- 0.06851 0.06992 0.07476 0.07655 0.07771 Eigenvalues --- 0.08721 0.09830 0.10291 0.11082 0.12203 Eigenvalues --- 0.12922 0.14666 0.15649 0.15995 0.17130 Eigenvalues --- 0.18457 0.19091 0.21459 0.22990 0.25087 Eigenvalues --- 0.27008 0.28479 0.28699 0.31163 0.31300 Eigenvalues --- 0.31428 0.31578 0.32312 0.32744 0.32763 Eigenvalues --- 0.33021 0.33063 0.34084 0.34191 0.35865 Eigenvalues --- 0.36116 0.39193 0.43063 0.50415 0.53800 Eigenvalues --- 0.62228 0.97926 1.015441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D94 D1 1 0.49797 0.45053 0.22840 0.15667 -0.15199 D7 D87 R1 D93 R7 1 0.15069 -0.15056 -0.14779 0.14402 -0.14342 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06529 -0.14779 0.00002 -0.07211 2 R2 0.01127 -0.02154 -0.00027 0.00111 3 R3 0.00814 -0.00095 0.00066 0.00554 4 R4 -0.19827 0.49797 -0.00015 0.01108 5 R5 -0.03687 0.09302 -0.00011 0.01901 6 R6 -0.00300 -0.00116 0.00002 0.01992 7 R7 0.06117 -0.14342 -0.00004 0.02016 8 R8 -0.00307 -0.00226 -0.00009 0.02361 9 R9 0.02499 -0.01299 -0.00018 0.02559 10 R10 0.00774 -0.00126 0.00024 0.02913 11 R11 -0.19328 0.45053 -0.00003 0.03117 12 R12 0.00414 0.02909 0.00007 0.03439 13 R13 -0.00167 -0.00375 0.00016 0.03480 14 R14 -0.00330 0.00470 0.00001 0.03847 15 R15 -0.00301 0.01161 -0.00005 0.04213 16 R16 -0.00894 -0.01970 -0.00020 0.04317 17 R17 0.41408 0.22840 -0.00018 0.04774 18 R18 -0.00550 0.00902 -0.00011 0.05322 19 R19 -0.00241 0.02871 -0.00007 0.05876 20 R20 0.06650 -0.13002 0.00004 0.06425 21 R21 0.01391 -0.01134 -0.00020 0.06851 22 R22 0.01188 0.03613 0.00012 0.06992 23 R23 0.01401 -0.00939 0.00007 0.07476 24 R24 0.01911 0.01600 0.00012 0.07655 25 R25 0.00048 0.02606 -0.00018 0.07771 26 R26 0.00025 0.00701 0.00013 0.08721 27 A1 -0.05115 0.02530 0.00040 0.09830 28 A2 -0.00894 0.01625 0.00010 0.10291 29 A3 0.07957 -0.09879 0.00014 0.11082 30 A4 -0.00288 0.02834 -0.00006 0.12203 31 A5 0.06430 -0.04176 0.00028 0.12922 32 A6 0.01751 -0.03906 -0.00062 0.14666 33 A7 -0.01661 0.03581 -0.00016 0.15649 34 A8 -0.00904 -0.00847 -0.00038 0.15995 35 A9 0.03175 -0.02483 0.00006 0.17130 36 A10 -0.01827 0.02716 0.00073 0.18457 37 A11 0.02980 -0.02438 -0.00002 0.19091 38 A12 -0.00721 -0.00215 0.00053 0.21459 39 A13 -0.04750 0.01823 -0.00032 0.22990 40 A14 -0.01801 0.00478 0.00020 0.25087 41 A15 0.08946 -0.06666 0.00002 0.27008 42 A16 -0.00417 0.02817 -0.00046 0.28479 43 A17 0.04718 -0.02231 0.00024 0.28699 44 A18 0.03500 -0.03830 0.00040 0.31163 45 A19 -0.01752 0.01324 0.00006 0.31300 46 A20 -0.00522 0.00469 -0.00006 0.31428 47 A21 0.01025 -0.00851 -0.00007 0.31578 48 A22 0.00618 0.00457 -0.00074 0.32312 49 A23 0.00278 -0.00979 -0.00045 0.32744 50 A24 0.00518 -0.00603 -0.00044 0.32763 51 A25 -0.01231 0.02051 0.00022 0.33021 52 A26 0.00002 -0.01986 0.00003 0.33063 53 A27 -0.01224 -0.00184 0.00020 0.34084 54 A28 0.00317 -0.02071 0.00008 0.34191 55 A29 0.01639 0.01499 0.00002 0.35865 56 A30 0.00585 0.00467 -0.00103 0.36116 57 A31 -0.06000 0.04023 0.00222 0.39193 58 A32 0.00495 -0.00457 -0.00047 0.43063 59 A33 -0.00077 -0.02185 0.00086 0.50415 60 A34 0.08984 -0.06617 -0.00031 0.53800 61 A35 0.09844 -0.02289 0.00046 0.62228 62 A36 -0.05543 0.03176 -0.00163 0.97926 63 A37 -0.00744 0.01777 -0.00040 1.01544 64 A38 -0.03368 0.00886 0.000001000.00000 65 A39 -0.00093 0.00857 0.000001000.00000 66 A40 0.08728 -0.09496 0.000001000.00000 67 A41 0.10535 -0.04588 0.000001000.00000 68 A42 -0.05072 0.02878 0.000001000.00000 69 A43 -0.02011 0.03358 0.000001000.00000 70 A44 -0.02611 0.00583 0.000001000.00000 71 A45 0.08617 -0.01279 0.000001000.00000 72 A46 -0.11398 0.00503 0.000001000.00000 73 A47 0.05093 -0.00635 0.000001000.00000 74 A48 0.01424 -0.02150 0.000001000.00000 75 A49 -0.00791 -0.00009 0.000001000.00000 76 A50 -0.00638 0.02167 0.000001000.00000 77 A51 0.00883 -0.02603 0.000001000.00000 78 A52 -0.00377 0.01568 0.000001000.00000 79 A53 -0.00521 0.01014 0.000001000.00000 80 D1 0.14262 -0.15199 0.000001000.00000 81 D2 0.18577 -0.13793 0.000001000.00000 82 D3 -0.03821 0.05428 0.000001000.00000 83 D4 0.00495 0.06835 0.000001000.00000 84 D5 0.02910 -0.04869 0.000001000.00000 85 D6 0.07225 -0.03462 0.000001000.00000 86 D7 -0.16535 0.15069 0.000001000.00000 87 D8 -0.16900 0.12371 0.000001000.00000 88 D9 -0.16841 0.11732 0.000001000.00000 89 D10 0.00854 -0.04420 0.000001000.00000 90 D11 0.00489 -0.07117 0.000001000.00000 91 D12 0.00549 -0.07756 0.000001000.00000 92 D13 -0.04521 0.01522 0.000001000.00000 93 D14 -0.04887 -0.01176 0.000001000.00000 94 D15 -0.04827 -0.01815 0.000001000.00000 95 D16 -0.01141 0.00506 0.000001000.00000 96 D17 0.01051 0.00785 0.000001000.00000 97 D18 0.00994 0.02586 0.000001000.00000 98 D19 0.01410 0.00660 0.000001000.00000 99 D20 0.03602 0.00939 0.000001000.00000 100 D21 0.03545 0.02739 0.000001000.00000 101 D22 -0.00250 -0.00328 0.000001000.00000 102 D23 0.01942 -0.00049 0.000001000.00000 103 D24 0.01885 0.01751 0.000001000.00000 104 D25 0.02276 0.02045 0.000001000.00000 105 D26 0.04986 0.02443 0.000001000.00000 106 D27 -0.01604 0.00482 0.000001000.00000 107 D28 0.01107 0.00880 0.000001000.00000 108 D29 -0.15973 0.11146 0.000001000.00000 109 D30 0.03232 -0.03544 0.000001000.00000 110 D31 -0.06004 0.04901 0.000001000.00000 111 D32 -0.19078 0.10972 0.000001000.00000 112 D33 0.00127 -0.03717 0.000001000.00000 113 D34 -0.09109 0.04728 0.000001000.00000 114 D35 0.12421 -0.11059 0.000001000.00000 115 D36 0.11541 -0.09122 0.000001000.00000 116 D37 0.12453 -0.10065 0.000001000.00000 117 D38 -0.06176 0.02438 0.000001000.00000 118 D39 -0.07055 0.04375 0.000001000.00000 119 D40 -0.06143 0.03431 0.000001000.00000 120 D41 0.00280 -0.02321 0.000001000.00000 121 D42 -0.00599 -0.00383 0.000001000.00000 122 D43 0.00313 -0.01327 0.000001000.00000 123 D44 0.01749 0.00461 0.000001000.00000 124 D45 -0.00617 0.00657 0.000001000.00000 125 D46 -0.01352 0.00080 0.000001000.00000 126 D47 -0.00247 0.00390 0.000001000.00000 127 D48 -0.02613 0.00585 0.000001000.00000 128 D49 -0.03348 0.00009 0.000001000.00000 129 D50 0.01462 0.01719 0.000001000.00000 130 D51 -0.00904 0.01915 0.000001000.00000 131 D52 -0.01639 0.01338 0.000001000.00000 132 D53 0.03258 -0.01797 0.000001000.00000 133 D54 0.03831 0.00840 0.000001000.00000 134 D55 0.02006 0.00630 0.000001000.00000 135 D56 0.04752 -0.03736 0.000001000.00000 136 D57 0.05325 -0.01099 0.000001000.00000 137 D58 0.03501 -0.01309 0.000001000.00000 138 D59 0.03618 -0.02703 0.000001000.00000 139 D60 0.04190 -0.00066 0.000001000.00000 140 D61 0.02366 -0.00276 0.000001000.00000 141 D62 -0.00668 0.06211 0.000001000.00000 142 D63 0.00616 0.02632 0.000001000.00000 143 D64 -0.00962 0.04035 0.000001000.00000 144 D65 -0.02708 -0.00713 0.000001000.00000 145 D66 -0.04097 0.01471 0.000001000.00000 146 D67 -0.03754 -0.00683 0.000001000.00000 147 D68 0.10461 -0.03009 0.000001000.00000 148 D69 0.01433 -0.02992 0.000001000.00000 149 D70 0.00594 -0.01679 0.000001000.00000 150 D71 -0.01713 0.02795 0.000001000.00000 151 D72 -0.00729 0.04156 0.000001000.00000 152 D73 -0.00214 -0.00878 0.000001000.00000 153 D74 0.08908 -0.11407 0.000001000.00000 154 D75 -0.11211 0.02509 0.000001000.00000 155 D76 -0.09336 0.08126 0.000001000.00000 156 D77 -0.00214 -0.02402 0.000001000.00000 157 D78 -0.20332 0.11514 0.000001000.00000 158 D79 0.10518 -0.03608 0.000001000.00000 159 D80 0.19639 -0.14136 0.000001000.00000 160 D81 -0.00479 -0.00220 0.000001000.00000 161 D82 0.04938 -0.04339 0.000001000.00000 162 D83 0.03699 -0.06064 0.000001000.00000 163 D84 0.01372 -0.01586 0.000001000.00000 164 D85 0.00133 -0.03310 0.000001000.00000 165 D86 0.20745 -0.13332 0.000001000.00000 166 D87 0.19506 -0.15056 0.000001000.00000 167 D88 -0.04111 0.01795 0.000001000.00000 168 D89 -0.03048 0.00145 0.000001000.00000 169 D90 0.04644 0.00727 0.000001000.00000 170 D91 -0.00578 0.01992 0.000001000.00000 171 D92 0.00484 0.00342 0.000001000.00000 172 D93 -0.14939 0.14402 0.000001000.00000 173 D94 -0.20162 0.15667 0.000001000.00000 174 D95 -0.19099 0.14017 0.000001000.00000 RFO step: Lambda0=4.853768325D-09 Lambda=-1.77033945D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02356067 RMS(Int)= 0.00030161 Iteration 2 RMS(Cart)= 0.00036976 RMS(Int)= 0.00012137 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63082 0.00137 0.00000 0.00582 0.00585 2.63667 R2 2.81427 -0.00012 0.00000 0.00018 0.00010 2.81437 R3 2.08182 0.00033 0.00000 0.00187 0.00187 2.08369 R4 4.12769 -0.00028 0.00000 -0.00255 -0.00276 4.12493 R5 2.63779 0.00116 0.00000 0.00423 0.00429 2.64208 R6 2.07724 0.00030 0.00000 0.00144 0.00144 2.07868 R7 2.63891 -0.00161 0.00000 -0.00728 -0.00725 2.63166 R8 2.07769 0.00003 0.00000 -0.00012 -0.00012 2.07757 R9 2.81643 0.00000 0.00000 -0.00132 -0.00121 2.81521 R10 2.08416 -0.00032 0.00000 -0.00190 -0.00190 2.08225 R11 4.07538 0.00049 0.00000 0.01823 0.01824 4.09362 R12 2.87640 0.00003 0.00000 -0.00020 -0.00015 2.87625 R13 2.12486 -0.00025 0.00000 -0.00161 -0.00161 2.12325 R14 2.12797 -0.00004 0.00000 0.00046 0.00046 2.12844 R15 2.12898 -0.00019 0.00000 0.00044 0.00044 2.12942 R16 2.12300 0.00018 0.00000 0.00105 0.00118 2.12418 R17 4.56539 -0.00002 0.00000 -0.00255 -0.00243 4.56296 R18 2.66444 0.00010 0.00000 -0.00076 -0.00073 2.66371 R19 2.66344 -0.00044 0.00000 -0.00252 -0.00253 2.66091 R20 2.66359 0.00047 0.00000 -0.00027 -0.00039 2.66320 R21 2.06498 0.00015 0.00000 0.00050 0.00050 2.06549 R22 2.81483 -0.00058 0.00000 -0.00196 -0.00199 2.81284 R23 2.06429 0.00006 0.00000 0.00034 0.00034 2.06464 R24 2.81110 0.00028 0.00000 0.00136 0.00130 2.81240 R25 2.30621 0.00037 0.00000 0.00059 0.00059 2.30679 R26 2.30747 -0.00170 0.00000 -0.00298 -0.00298 2.30449 A1 2.09168 -0.00025 0.00000 -0.00097 -0.00092 2.09075 A2 2.10060 0.00026 0.00000 0.00341 0.00340 2.10400 A3 1.62535 -0.00023 0.00000 -0.00718 -0.00708 1.61827 A4 2.02408 0.00000 0.00000 -0.00249 -0.00249 2.02159 A5 1.72353 0.00031 0.00000 0.00889 0.00861 1.73213 A6 1.70759 -0.00009 0.00000 -0.00122 -0.00110 1.70649 A7 2.06216 -0.00018 0.00000 0.00007 0.00001 2.06217 A8 2.10812 0.00006 0.00000 -0.00008 -0.00005 2.10807 A9 2.09989 0.00013 0.00000 -0.00016 -0.00014 2.09975 A10 2.06150 -0.00001 0.00000 -0.00080 -0.00086 2.06064 A11 2.10002 0.00026 0.00000 0.00237 0.00239 2.10241 A12 2.10845 -0.00025 0.00000 -0.00118 -0.00115 2.10730 A13 2.08872 0.00018 0.00000 -0.00164 -0.00163 2.08708 A14 2.10194 -0.00016 0.00000 -0.00184 -0.00183 2.10010 A15 1.61596 0.00011 0.00000 0.00379 0.00386 1.61981 A16 2.02026 -0.00001 0.00000 0.00430 0.00432 2.02458 A17 1.75044 -0.00021 0.00000 0.00035 0.00008 1.75052 A18 1.70449 0.00007 0.00000 -0.00654 -0.00640 1.69808 A19 1.98115 0.00050 0.00000 0.00123 0.00107 1.98222 A20 1.92343 -0.00007 0.00000 0.00015 0.00015 1.92357 A21 1.87455 -0.00032 0.00000 -0.00295 -0.00285 1.87170 A22 1.92027 -0.00028 0.00000 -0.00018 -0.00014 1.92013 A23 1.90454 0.00002 0.00000 0.00007 0.00013 1.90467 A24 1.85499 0.00011 0.00000 0.00165 0.00162 1.85661 A25 1.98116 -0.00026 0.00000 -0.00020 -0.00028 1.98088 A26 1.87333 0.00019 0.00000 -0.00030 -0.00028 1.87305 A27 1.92115 -0.00001 0.00000 0.00696 0.00684 1.92799 A28 1.90443 0.00004 0.00000 0.00057 0.00063 1.90506 A29 1.92339 0.00015 0.00000 -0.00141 -0.00136 1.92202 A30 1.85540 -0.00009 0.00000 -0.00608 -0.00600 1.84940 A31 1.86944 -0.00017 0.00000 0.00050 -0.00015 1.86929 A32 1.88401 -0.00013 0.00000 -0.00183 -0.00187 1.88214 A33 1.87608 -0.00002 0.00000 -0.00048 -0.00083 1.87524 A34 1.57677 -0.00008 0.00000 -0.00999 -0.00972 1.56706 A35 1.72812 0.00005 0.00000 0.01215 0.01215 1.74027 A36 2.19563 0.00025 0.00000 0.00504 0.00502 2.20065 A37 1.86876 -0.00030 0.00000 -0.00305 -0.00300 1.86576 A38 2.10045 0.00010 0.00000 -0.00199 -0.00197 2.09848 A39 1.87336 0.00006 0.00000 0.00140 0.00116 1.87453 A40 1.54161 0.00021 0.00000 0.00931 0.00947 1.55108 A41 1.76586 -0.00035 0.00000 -0.02029 -0.02037 1.74548 A42 2.20130 0.00000 0.00000 -0.00120 -0.00122 2.20008 A43 1.86635 -0.00001 0.00000 0.00120 0.00118 1.86753 A44 2.10029 0.00004 0.00000 0.00380 0.00388 2.10417 A45 1.59117 -0.00017 0.00000 -0.03551 -0.03545 1.55572 A46 1.59951 0.00025 0.00000 0.00938 0.00894 1.60845 A47 1.53310 -0.00011 0.00000 0.00999 0.01029 1.54339 A48 1.90413 -0.00013 0.00000 -0.00031 -0.00032 1.90380 A49 2.02493 0.00002 0.00000 -0.00003 -0.00003 2.02489 A50 2.35412 0.00011 0.00000 0.00040 0.00036 2.35448 A51 1.90116 0.00058 0.00000 0.00437 0.00429 1.90544 A52 2.02891 -0.00040 0.00000 -0.00284 -0.00280 2.02611 A53 2.35303 -0.00017 0.00000 -0.00155 -0.00151 2.35152 D1 0.59219 0.00002 0.00000 0.00269 0.00264 0.59483 D2 -2.72153 0.00014 0.00000 0.00155 0.00145 -2.72008 D3 -2.94932 0.00005 0.00000 0.00199 0.00204 -2.94728 D4 0.02015 0.00017 0.00000 0.00085 0.00085 0.02099 D5 -1.18710 -0.00016 0.00000 -0.00322 -0.00300 -1.19011 D6 1.78236 -0.00004 0.00000 -0.00436 -0.00420 1.77816 D7 -0.57682 0.00006 0.00000 0.01726 0.01729 -0.55953 D8 1.52905 0.00008 0.00000 0.01765 0.01771 1.54676 D9 -2.74193 0.00006 0.00000 0.01389 0.01399 -2.72794 D10 2.94776 -0.00003 0.00000 0.01663 0.01657 2.96434 D11 -1.22954 -0.00001 0.00000 0.01701 0.01699 -1.21255 D12 0.78266 -0.00002 0.00000 0.01326 0.01327 0.79593 D13 1.14648 -0.00009 0.00000 0.01394 0.01391 1.16039 D14 -3.03083 -0.00007 0.00000 0.01432 0.01433 -3.01650 D15 -1.01863 -0.00009 0.00000 0.01057 0.01061 -1.00802 D16 0.99057 -0.00003 0.00000 0.03332 0.03332 1.02388 D17 -1.23472 -0.00012 0.00000 0.03087 0.03082 -1.20390 D18 2.94328 -0.00017 0.00000 0.02669 0.02662 2.96990 D19 -1.11851 0.00023 0.00000 0.03446 0.03446 -1.08405 D20 2.93938 0.00014 0.00000 0.03201 0.03196 2.97134 D21 0.83421 0.00008 0.00000 0.02783 0.02776 0.86197 D22 3.10635 0.00017 0.00000 0.03523 0.03527 -3.14157 D23 0.88106 0.00009 0.00000 0.03278 0.03277 0.91383 D24 -1.22412 0.00003 0.00000 0.02860 0.02857 -1.19555 D25 0.01055 -0.00001 0.00000 -0.01029 -0.01029 0.00026 D26 2.97963 0.00002 0.00000 -0.00790 -0.00794 2.97169 D27 -2.95975 -0.00013 0.00000 -0.00916 -0.00911 -2.96886 D28 0.00932 -0.00010 0.00000 -0.00677 -0.00676 0.00256 D29 -0.60230 0.00007 0.00000 -0.00166 -0.00160 -0.60391 D30 2.95532 0.00005 0.00000 -0.00493 -0.00495 2.95037 D31 1.20222 -0.00007 0.00000 0.00071 0.00049 1.20271 D32 2.71268 -0.00001 0.00000 -0.00444 -0.00433 2.70835 D33 -0.01288 -0.00003 0.00000 -0.00770 -0.00767 -0.02056 D34 -1.76598 -0.00015 0.00000 -0.00207 -0.00224 -1.76822 D35 0.56601 0.00013 0.00000 0.02186 0.02186 0.58787 D36 2.72876 0.00009 0.00000 0.02266 0.02258 2.75134 D37 -1.54084 0.00001 0.00000 0.02305 0.02300 -1.51784 D38 -2.97283 0.00012 0.00000 0.02364 0.02372 -2.94911 D39 -0.81008 0.00007 0.00000 0.02443 0.02444 -0.78564 D40 1.20350 0.00000 0.00000 0.02483 0.02486 1.22836 D41 -1.16172 0.00008 0.00000 0.01761 0.01770 -1.14401 D42 1.00104 0.00004 0.00000 0.01841 0.01842 1.01945 D43 3.01462 -0.00004 0.00000 0.01880 0.01884 3.03346 D44 -1.07933 -0.00027 0.00000 0.03093 0.03094 -1.04839 D45 1.15413 -0.00004 0.00000 0.03220 0.03224 1.18637 D46 -3.02016 0.00005 0.00000 0.02953 0.02957 -2.99059 D47 1.02885 -0.00009 0.00000 0.03020 0.03019 1.05905 D48 -3.02087 0.00013 0.00000 0.03147 0.03150 -2.98937 D49 -0.91198 0.00022 0.00000 0.02880 0.02883 -0.88315 D50 3.08893 -0.00014 0.00000 0.03297 0.03296 3.12189 D51 -0.96080 0.00009 0.00000 0.03425 0.03427 -0.92653 D52 1.14810 0.00018 0.00000 0.03158 0.03160 1.17970 D53 0.00863 0.00017 0.00000 -0.02574 -0.02579 -0.01716 D54 -2.07961 0.00007 0.00000 -0.02563 -0.02569 -2.10530 D55 2.17252 0.00008 0.00000 -0.01782 -0.01804 2.15448 D56 -2.15584 0.00010 0.00000 -0.02671 -0.02666 -2.18250 D57 2.03910 0.00000 0.00000 -0.02660 -0.02656 2.01254 D58 0.00805 0.00001 0.00000 -0.01879 -0.01891 -0.01086 D59 2.09850 0.00011 0.00000 -0.02864 -0.02861 2.06988 D60 0.01025 0.00001 0.00000 -0.02853 -0.02851 -0.01826 D61 -2.02080 0.00002 0.00000 -0.02072 -0.02087 -2.04167 D62 0.79025 -0.00024 0.00000 -0.03974 -0.03964 0.75061 D63 -1.40796 -0.00001 0.00000 -0.04347 -0.04324 -1.45120 D64 2.81375 -0.00007 0.00000 -0.03992 -0.03985 2.77390 D65 1.77111 0.00006 0.00000 0.05333 0.05336 1.82447 D66 -0.13385 0.00019 0.00000 0.05467 0.05484 -0.07901 D67 -2.48756 0.00009 0.00000 0.05448 0.05444 -2.43312 D68 -1.62743 -0.00013 0.00000 0.01234 0.01277 -1.61466 D69 -0.01918 0.00007 0.00000 0.00994 0.00995 -0.00923 D70 3.11697 0.00008 0.00000 0.01854 0.01863 3.13560 D71 0.02638 -0.00007 0.00000 -0.01342 -0.01341 0.01297 D72 -3.10282 -0.00029 0.00000 -0.01168 -0.01180 -3.11463 D73 0.05199 -0.00031 0.00000 -0.03974 -0.03972 0.01227 D74 1.81394 0.00001 0.00000 -0.02687 -0.02683 1.78711 D75 -1.83115 0.00007 0.00000 -0.01794 -0.01773 -1.84888 D76 -1.75604 -0.00031 0.00000 -0.02857 -0.02858 -1.78462 D77 0.00591 0.00001 0.00000 -0.01569 -0.01569 -0.00978 D78 2.64400 0.00007 0.00000 -0.00677 -0.00659 2.63741 D79 1.89474 -0.00039 0.00000 -0.02753 -0.02763 1.86711 D80 -2.62649 -0.00007 0.00000 -0.01466 -0.01474 -2.64124 D81 0.01160 -0.00001 0.00000 -0.00573 -0.00564 0.00596 D82 1.92284 -0.00005 0.00000 0.01534 0.01491 1.93775 D83 -1.23442 0.00024 0.00000 0.01314 0.01288 -1.22154 D84 -0.02381 0.00005 0.00000 0.01198 0.01193 -0.01188 D85 3.10212 0.00033 0.00000 0.00978 0.00990 3.11202 D86 -2.68950 -0.00009 0.00000 0.01047 0.01034 -2.67916 D87 0.43643 0.00019 0.00000 0.00827 0.00831 0.44474 D88 -1.95384 0.00005 0.00000 0.00399 0.00415 -1.94969 D89 1.19467 0.00004 0.00000 -0.00691 -0.00686 1.18780 D90 1.60653 -0.00014 0.00000 -0.03672 -0.03688 1.56965 D91 0.00421 -0.00004 0.00000 -0.00237 -0.00243 0.00178 D92 -3.13046 -0.00004 0.00000 -0.01327 -0.01345 3.13927 D93 -2.00357 -0.00010 0.00000 -0.03009 -0.03009 -2.03367 D94 2.67729 0.00000 0.00000 0.00426 0.00436 2.68165 D95 -0.45738 0.00000 0.00000 -0.00664 -0.00666 -0.46404 Item Value Threshold Converged? Maximum Force 0.001703 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.094642 0.001800 NO RMS Displacement 0.023548 0.001200 NO Predicted change in Energy=-9.419819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630779 -4.558407 3.220592 2 6 0 -1.312431 -5.775565 3.245828 3 6 0 -2.624902 -5.806725 2.764979 4 6 0 -3.176282 -4.620215 2.287960 5 6 0 -2.808770 -3.327688 2.931121 6 6 0 -1.375932 -3.288257 3.443026 7 1 0 0.453913 -4.519365 3.414869 8 1 0 -0.784227 -6.711898 3.478765 9 1 0 -3.141802 -6.765767 2.617520 10 1 0 -4.131223 -4.631929 1.738328 11 1 0 -2.986766 -2.475937 2.220302 12 1 0 -1.385141 -3.094761 4.553088 13 1 0 -0.824581 -2.423411 2.983040 14 1 0 -3.513957 -3.172556 3.795553 15 8 0 -1.067295 -2.385971 0.216396 16 6 0 -1.866588 -4.580542 0.562917 17 6 0 -0.541176 -4.535064 1.039736 18 1 0 -2.376325 -5.459836 0.160826 19 1 0 0.156548 -5.374804 1.080972 20 6 0 -0.045521 -3.149715 0.816038 21 8 0 1.003074 -2.563997 1.033979 22 6 0 -2.184260 -3.224524 0.037656 23 8 0 -3.153882 -2.718492 -0.501695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395264 0.000000 3 C 2.396333 1.398130 0.000000 4 C 2.711680 2.392966 1.392614 0.000000 5 C 2.518354 2.886203 2.491392 1.489747 0.000000 6 C 1.489298 2.495920 2.891774 2.519831 1.522047 7 H 1.102644 2.174070 3.399817 3.802422 3.507023 8 H 2.174333 1.099991 2.171846 3.393388 3.981403 9 H 3.397260 2.172986 1.099405 2.170989 3.468378 10 H 3.802054 3.395002 2.168677 1.101882 2.207415 11 H 3.299687 3.839615 3.394373 2.153700 1.123578 12 H 2.118223 2.983441 3.476937 3.265885 2.170657 13 H 2.156895 3.397645 3.838688 3.292352 2.181151 14 H 3.250212 3.453197 2.965021 2.117210 1.126320 15 O 3.732991 4.552680 4.541253 3.705543 3.359956 16 C 2.931032 2.988842 2.632041 2.166251 2.840025 17 C 2.182820 2.645849 2.989231 2.917036 3.190153 18 H 3.636162 3.278534 2.638889 2.422724 3.522442 19 H 2.421644 2.646717 3.280077 3.624084 4.050537 20 C 2.847599 3.795264 4.184649 3.759067 3.484365 21 O 3.380594 4.535196 5.164674 4.823641 4.325798 22 C 3.784657 4.190496 3.781563 2.827707 2.961891 23 O 4.858678 5.174994 4.526385 3.376274 3.503491 6 7 8 9 10 6 C 0.000000 7 H 2.205618 0.000000 8 H 3.474580 2.518783 0.000000 9 H 3.986582 4.314076 2.510539 0.000000 10 H 3.507574 4.883331 4.307873 2.511015 0.000000 11 H 2.179381 4.176225 4.937436 4.310970 2.488048 12 H 1.126838 2.589818 3.820857 4.506503 4.222170 13 H 1.124070 2.492799 4.317232 4.935502 4.166622 14 H 2.169980 4.207470 4.480929 3.799662 2.596721 15 O 3.364598 4.134692 5.425571 5.408475 4.092464 16 C 3.194647 3.677240 3.770457 3.259259 2.552019 17 C 2.833221 2.575209 3.278192 3.772095 3.658668 18 H 4.060711 4.414014 3.887306 2.885612 2.500722 19 H 3.504493 2.503453 2.902117 3.895494 4.401018 20 C 2.947923 2.979816 4.508320 5.090003 4.443032 21 O 3.462330 3.129486 5.135806 6.110849 5.579736 22 C 3.500571 4.476845 5.095400 4.484751 2.943423 23 O 4.364236 5.621281 6.116095 5.109803 3.103891 11 12 13 14 15 11 H 0.000000 12 H 2.896556 0.000000 13 H 2.293375 1.797217 0.000000 14 H 1.801284 2.260922 2.907600 0.000000 15 O 2.776347 4.405714 2.777523 4.406273 0.000000 16 C 2.903633 4.284950 3.405288 3.891810 2.361163 17 C 3.408027 3.889780 2.883717 4.276492 2.360782 18 H 3.676647 5.086058 4.426362 4.442645 3.341451 19 H 4.425147 4.430688 3.645710 5.068674 3.343413 20 C 3.328191 3.970283 2.414612 4.572535 1.409573 21 O 4.163405 4.285955 2.675618 5.329184 2.233061 22 C 2.443019 4.587435 3.341526 3.986551 1.408094 23 O 2.737888 5.368506 4.201916 4.336147 2.231607 16 17 18 19 20 16 C 0.000000 17 C 1.409306 0.000000 18 H 1.093008 2.235052 0.000000 19 H 2.234349 1.092558 2.696172 0.000000 20 C 2.329726 1.488256 3.346432 2.249899 0.000000 21 O 3.538829 2.503965 4.535263 2.935890 1.220702 22 C 1.488489 2.328391 2.246927 3.345385 2.277208 23 O 2.501551 3.535842 2.925491 4.529877 3.403569 21 22 23 21 O 0.000000 22 C 3.404123 0.000000 23 O 4.434236 1.219481 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398579 -1.348687 0.113510 2 6 0 -2.320087 -0.662638 -0.678273 3 6 0 -2.295846 0.735133 -0.657862 4 6 0 -1.352365 1.362326 0.151981 5 6 0 -0.969100 0.741560 1.450867 6 6 0 -0.982404 -0.780220 1.425628 7 1 0 -1.256567 -2.435608 -0.005901 8 1 0 -2.933018 -1.196415 -1.419473 9 1 0 -2.890098 1.313443 -1.379745 10 1 0 -1.176630 2.446564 0.064299 11 1 0 0.040883 1.111984 1.775129 12 1 0 -1.709468 -1.156458 2.199958 13 1 0 0.023976 -1.180804 1.726070 14 1 0 -1.703597 1.104330 2.223853 15 8 0 2.084963 -0.016505 0.273013 16 6 0 0.300489 0.714569 -1.089439 17 6 0 0.291125 -0.694633 -1.103788 18 1 0 -0.050748 1.368926 -1.891384 19 1 0 -0.076558 -1.327017 -1.915320 20 6 0 1.419168 -1.146081 -0.244358 21 8 0 1.864681 -2.231369 0.092960 22 6 0 1.440218 1.130966 -0.227330 23 8 0 1.917370 2.202535 0.106140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210319 0.8770717 0.6733634 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2995363845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.007693 0.000652 -0.007414 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503627524752E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 -0.001245472 -0.001751920 0.000627419 2 6 0.001271656 0.001756107 -0.000521511 3 6 0.001404312 -0.000810834 0.000476128 4 6 -0.001360512 0.000573618 0.000744475 5 6 0.000098075 0.000304307 -0.000435044 6 6 -0.000137638 0.000056718 0.000746209 7 1 -0.000402812 -0.000175755 -0.000327469 8 1 -0.000151126 0.000426521 0.000050958 9 1 0.000182501 -0.000183569 0.000061087 10 1 -0.000367546 0.000375947 -0.000127110 11 1 0.000085353 0.000110624 -0.000294236 12 1 -0.000153874 -0.000259324 -0.000179388 13 1 0.000057653 -0.000304185 -0.000365313 14 1 0.000012445 0.000068179 -0.000116678 15 8 0.000643605 0.000251970 0.000550659 16 6 0.001358127 0.000057768 -0.000488097 17 6 -0.000091946 -0.000483000 -0.000596238 18 1 0.000083994 0.000062077 0.000329603 19 1 0.000014002 0.000229628 0.000003261 20 6 0.000666339 0.000063836 0.001054804 21 8 -0.000038364 -0.000377940 -0.000314311 22 6 0.000388203 -0.001065980 -0.000270017 23 8 -0.002316975 0.001075210 -0.000609190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316975 RMS 0.000675579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002557848 RMS 0.000365299 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 26 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07212 0.00110 0.00430 0.01099 0.01927 Eigenvalues --- 0.01985 0.02038 0.02344 0.02541 0.02924 Eigenvalues --- 0.03107 0.03462 0.03503 0.03822 0.04212 Eigenvalues --- 0.04319 0.04775 0.05321 0.05892 0.06440 Eigenvalues --- 0.06846 0.07008 0.07501 0.07677 0.07809 Eigenvalues --- 0.08724 0.09877 0.10316 0.11059 0.12170 Eigenvalues --- 0.12911 0.14678 0.15657 0.15996 0.17124 Eigenvalues --- 0.18434 0.19074 0.21462 0.22980 0.25085 Eigenvalues --- 0.27028 0.28512 0.28711 0.31182 0.31300 Eigenvalues --- 0.31432 0.31576 0.32296 0.32747 0.32759 Eigenvalues --- 0.33023 0.33063 0.34085 0.34191 0.35865 Eigenvalues --- 0.36140 0.39310 0.43039 0.50420 0.53866 Eigenvalues --- 0.62217 0.97974 1.015741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D94 D7 1 0.49704 0.45382 0.22765 0.15790 0.15301 D1 D87 R1 R7 D80 1 -0.15110 -0.14843 -0.14755 -0.14383 -0.14371 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06401 -0.14755 0.00087 -0.07212 2 R2 0.01235 -0.02214 0.00006 0.00110 3 R3 0.00778 -0.00094 0.00031 0.00430 4 R4 -0.19517 0.49704 0.00000 0.01099 5 R5 -0.03733 0.09303 0.00015 0.01927 6 R6 -0.00320 -0.00122 0.00003 0.01985 7 R7 0.06201 -0.14383 0.00009 0.02038 8 R8 -0.00302 -0.00224 -0.00019 0.02344 9 R9 0.02386 -0.01274 -0.00009 0.02541 10 R10 0.00798 -0.00132 0.00041 0.02924 11 R11 -0.19253 0.45382 0.00012 0.03107 12 R12 0.00357 0.02891 -0.00030 0.03462 13 R13 -0.00140 -0.00376 -0.00009 0.03503 14 R14 -0.00335 0.00478 -0.00019 0.03822 15 R15 -0.00304 0.01185 -0.00034 0.04212 16 R16 -0.01001 -0.01908 -0.00004 0.04319 17 R17 0.41693 0.22765 0.00004 0.04775 18 R18 -0.00518 0.00913 -0.00005 0.05321 19 R19 -0.00111 0.02830 -0.00041 0.05892 20 R20 0.06573 -0.13051 -0.00025 0.06440 21 R21 0.01372 -0.01147 0.00004 0.06846 22 R22 0.01249 0.03569 -0.00026 0.07008 23 R23 0.01384 -0.00948 -0.00043 0.07501 24 R24 0.01807 0.01539 0.00007 0.07677 25 R25 0.00039 0.02590 0.00022 0.07809 26 R26 0.00072 0.00711 -0.00008 0.08724 27 A1 -0.05117 0.02511 0.00024 0.09877 28 A2 -0.00908 0.01552 0.00028 0.10316 29 A3 0.08012 -0.09906 -0.00038 0.11059 30 A4 -0.00228 0.02860 0.00031 0.12170 31 A5 0.06360 -0.04057 0.00021 0.12911 32 A6 0.01646 -0.03825 -0.00005 0.14678 33 A7 -0.01656 0.03634 0.00033 0.15657 34 A8 -0.00901 -0.00884 0.00005 0.15996 35 A9 0.03163 -0.02506 0.00001 0.17124 36 A10 -0.01804 0.02657 -0.00046 0.18434 37 A11 0.02921 -0.02419 0.00072 0.19074 38 A12 -0.00702 -0.00175 -0.00017 0.21462 39 A13 -0.04749 0.01823 -0.00067 0.22980 40 A14 -0.01715 0.00481 -0.00023 0.25085 41 A15 0.08896 -0.06713 -0.00010 0.27028 42 A16 -0.00449 0.02808 0.00057 0.28512 43 A17 0.04723 -0.02186 -0.00008 0.28711 44 A18 0.03535 -0.03896 -0.00049 0.31182 45 A19 -0.01798 0.01380 -0.00017 0.31300 46 A20 -0.00478 0.00459 0.00008 0.31432 47 A21 0.01047 -0.00920 -0.00033 0.31576 48 A22 0.00604 0.00450 0.00072 0.32296 49 A23 0.00309 -0.00990 -0.00055 0.32747 50 A24 0.00481 -0.00566 0.00055 0.32759 51 A25 -0.01130 0.01969 -0.00022 0.33023 52 A26 -0.00074 -0.01990 0.00002 0.33063 53 A27 -0.01169 0.00091 -0.00036 0.34085 54 A28 0.00321 -0.02033 -0.00009 0.34191 55 A29 0.01441 0.01505 -0.00015 0.35865 56 A30 0.00715 0.00197 0.00103 0.36140 57 A31 -0.05906 0.03828 -0.00288 0.39310 58 A32 0.00521 -0.00460 0.00054 0.43039 59 A33 -0.00062 -0.02164 0.00013 0.50420 60 A34 0.08998 -0.06731 -0.00082 0.53866 61 A35 0.09715 -0.02216 -0.00038 0.62217 62 A36 -0.05547 0.03192 0.00250 0.97974 63 A37 -0.00783 0.01791 0.00087 1.01574 64 A38 -0.03283 0.00879 0.000001000.00000 65 A39 -0.00143 0.00832 0.000001000.00000 66 A40 0.08572 -0.09232 0.000001000.00000 67 A41 0.10773 -0.05031 0.000001000.00000 68 A42 -0.05030 0.02867 0.000001000.00000 69 A43 -0.01876 0.03365 0.000001000.00000 70 A44 -0.02630 0.00563 0.000001000.00000 71 A45 0.09269 -0.01983 0.000001000.00000 72 A46 -0.11483 0.00753 0.000001000.00000 73 A47 0.04831 -0.00573 0.000001000.00000 74 A48 0.01346 -0.02133 0.000001000.00000 75 A49 -0.00706 -0.00045 0.000001000.00000 76 A50 -0.00636 0.02172 0.000001000.00000 77 A51 0.00812 -0.02596 0.000001000.00000 78 A52 -0.00336 0.01579 0.000001000.00000 79 A53 -0.00493 0.00996 0.000001000.00000 80 D1 0.14204 -0.15110 0.000001000.00000 81 D2 0.18469 -0.13759 0.000001000.00000 82 D3 -0.03766 0.05363 0.000001000.00000 83 D4 0.00498 0.06714 0.000001000.00000 84 D5 0.02903 -0.04911 0.000001000.00000 85 D6 0.07167 -0.03560 0.000001000.00000 86 D7 -0.16743 0.15301 0.000001000.00000 87 D8 -0.17092 0.12598 0.000001000.00000 88 D9 -0.16891 0.11769 0.000001000.00000 89 D10 0.00493 -0.03952 0.000001000.00000 90 D11 0.00144 -0.06655 0.000001000.00000 91 D12 0.00345 -0.07484 0.000001000.00000 92 D13 -0.04739 0.01801 0.000001000.00000 93 D14 -0.05088 -0.00903 0.000001000.00000 94 D15 -0.04888 -0.01732 0.000001000.00000 95 D16 -0.01608 0.01294 0.000001000.00000 96 D17 0.00544 0.01559 0.000001000.00000 97 D18 0.00673 0.03190 0.000001000.00000 98 D19 0.00922 0.01495 0.000001000.00000 99 D20 0.03074 0.01761 0.000001000.00000 100 D21 0.03203 0.03391 0.000001000.00000 101 D22 -0.00792 0.00474 0.000001000.00000 102 D23 0.01359 0.00740 0.000001000.00000 103 D24 0.01489 0.02370 0.000001000.00000 104 D25 0.02415 0.01822 0.000001000.00000 105 D26 0.05057 0.02224 0.000001000.00000 106 D27 -0.01413 0.00315 0.000001000.00000 107 D28 0.01230 0.00717 0.000001000.00000 108 D29 -0.15893 0.11079 0.000001000.00000 109 D30 0.03251 -0.03653 0.000001000.00000 110 D31 -0.05980 0.04875 0.000001000.00000 111 D32 -0.18911 0.10904 0.000001000.00000 112 D33 0.00233 -0.03828 0.000001000.00000 113 D34 -0.08998 0.04699 0.000001000.00000 114 D35 0.12072 -0.10691 0.000001000.00000 115 D36 0.11171 -0.08725 0.000001000.00000 116 D37 0.12074 -0.09668 0.000001000.00000 117 D38 -0.06505 0.02898 0.000001000.00000 118 D39 -0.07405 0.04864 0.000001000.00000 119 D40 -0.06502 0.03922 0.000001000.00000 120 D41 0.00008 -0.01934 0.000001000.00000 121 D42 -0.00892 0.00032 0.000001000.00000 122 D43 0.00011 -0.00911 0.000001000.00000 123 D44 0.01265 0.01200 0.000001000.00000 124 D45 -0.01152 0.01445 0.000001000.00000 125 D46 -0.01784 0.00801 0.000001000.00000 126 D47 -0.00704 0.01101 0.000001000.00000 127 D48 -0.03122 0.01347 0.000001000.00000 128 D49 -0.03754 0.00703 0.000001000.00000 129 D50 0.00943 0.02435 0.000001000.00000 130 D51 -0.01475 0.02680 0.000001000.00000 131 D52 -0.02107 0.02037 0.000001000.00000 132 D53 0.03678 -0.02291 0.000001000.00000 133 D54 0.04278 0.00378 0.000001000.00000 134 D55 0.02418 0.00462 0.000001000.00000 135 D56 0.05161 -0.04256 0.000001000.00000 136 D57 0.05761 -0.01588 0.000001000.00000 137 D58 0.03901 -0.01503 0.000001000.00000 138 D59 0.04059 -0.03257 0.000001000.00000 139 D60 0.04659 -0.00589 0.000001000.00000 140 D61 0.02799 -0.00504 0.000001000.00000 141 D62 0.00096 0.05409 0.000001000.00000 142 D63 0.01353 0.01701 0.000001000.00000 143 D64 -0.00179 0.03218 0.000001000.00000 144 D65 -0.03546 0.00628 0.000001000.00000 145 D66 -0.05247 0.02833 0.000001000.00000 146 D67 -0.04749 0.00675 0.000001000.00000 147 D68 0.10215 -0.02907 0.000001000.00000 148 D69 0.01263 -0.02789 0.000001000.00000 149 D70 0.00279 -0.01302 0.000001000.00000 150 D71 -0.01501 0.02601 0.000001000.00000 151 D72 -0.00539 0.03901 0.000001000.00000 152 D73 0.00322 -0.01543 0.000001000.00000 153 D74 0.09183 -0.11740 0.000001000.00000 154 D75 -0.10968 0.02372 0.000001000.00000 155 D76 -0.08885 0.07626 0.000001000.00000 156 D77 -0.00024 -0.02570 0.000001000.00000 157 D78 -0.20175 0.11541 0.000001000.00000 158 D79 0.10899 -0.04174 0.000001000.00000 159 D80 0.19760 -0.14371 0.000001000.00000 160 D81 -0.00391 -0.00259 0.000001000.00000 161 D82 0.04715 -0.04123 0.000001000.00000 162 D83 0.03504 -0.05770 0.000001000.00000 163 D84 0.01183 -0.01438 0.000001000.00000 164 D85 -0.00028 -0.03084 0.000001000.00000 165 D86 0.20429 -0.13197 0.000001000.00000 166 D87 0.19218 -0.14843 0.000001000.00000 167 D88 -0.04093 0.01944 0.000001000.00000 168 D89 -0.02843 0.00047 0.000001000.00000 169 D90 0.05366 -0.00027 0.000001000.00000 170 D91 -0.00526 0.01891 0.000001000.00000 171 D92 0.00723 -0.00006 0.000001000.00000 172 D93 -0.14285 0.13873 0.000001000.00000 173 D94 -0.20177 0.15790 0.000001000.00000 174 D95 -0.18928 0.13893 0.000001000.00000 RFO step: Lambda0=1.039352062D-05 Lambda=-9.96207752D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00980128 RMS(Int)= 0.00004722 Iteration 2 RMS(Cart)= 0.00005698 RMS(Int)= 0.00001818 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63667 -0.00248 0.00000 -0.00525 -0.00525 2.63141 R2 2.81437 0.00006 0.00000 0.00009 0.00010 2.81446 R3 2.08369 -0.00046 0.00000 -0.00150 -0.00150 2.08219 R4 4.12493 0.00035 0.00000 -0.01062 -0.01064 4.11429 R5 2.64208 -0.00049 0.00000 -0.00306 -0.00306 2.63902 R6 2.07868 -0.00042 0.00000 -0.00148 -0.00148 2.07720 R7 2.63166 0.00122 0.00000 0.00699 0.00699 2.63865 R8 2.07757 0.00007 0.00000 0.00030 0.00030 2.07787 R9 2.81521 -0.00013 0.00000 0.00043 0.00044 2.81565 R10 2.08225 0.00038 0.00000 0.00141 0.00141 2.08366 R11 4.09362 0.00051 0.00000 0.00348 0.00349 4.09711 R12 2.87625 0.00003 0.00000 -0.00013 -0.00012 2.87613 R13 2.12325 0.00026 0.00000 0.00092 0.00092 2.12417 R14 2.12844 -0.00009 0.00000 -0.00030 -0.00030 2.12813 R15 2.12942 -0.00022 0.00000 -0.00080 -0.00080 2.12862 R16 2.12418 -0.00013 0.00000 -0.00050 -0.00047 2.12371 R17 4.56296 -0.00030 0.00000 0.00701 0.00701 4.56997 R18 2.66371 0.00039 0.00000 0.00008 0.00009 2.66380 R19 2.66091 0.00110 0.00000 0.00258 0.00258 2.66350 R20 2.66320 -0.00018 0.00000 -0.00016 -0.00017 2.66303 R21 2.06549 -0.00021 0.00000 -0.00074 -0.00074 2.06475 R22 2.81284 0.00048 0.00000 0.00133 0.00133 2.81416 R23 2.06464 -0.00017 0.00000 -0.00043 -0.00043 2.06421 R24 2.81240 -0.00033 0.00000 -0.00129 -0.00131 2.81108 R25 2.30679 -0.00027 0.00000 -0.00078 -0.00078 2.30601 R26 2.30449 0.00256 0.00000 0.00297 0.00297 2.30746 A1 2.09075 0.00024 0.00000 -0.00030 -0.00030 2.09045 A2 2.10400 -0.00029 0.00000 -0.00159 -0.00160 2.10239 A3 1.61827 0.00012 0.00000 0.00053 0.00053 1.61880 A4 2.02159 0.00006 0.00000 -0.00038 -0.00038 2.02121 A5 1.73213 -0.00002 0.00000 0.00772 0.00769 1.73982 A6 1.70649 -0.00014 0.00000 -0.00233 -0.00231 1.70418 A7 2.06217 0.00048 0.00000 -0.00162 -0.00163 2.06054 A8 2.10807 -0.00033 0.00000 -0.00026 -0.00025 2.10782 A9 2.09975 -0.00012 0.00000 0.00179 0.00179 2.10154 A10 2.06064 -0.00019 0.00000 0.00067 0.00066 2.06131 A11 2.10241 -0.00016 0.00000 -0.00215 -0.00215 2.10026 A12 2.10730 0.00035 0.00000 0.00144 0.00144 2.10874 A13 2.08708 -0.00018 0.00000 -0.00066 -0.00065 2.08643 A14 2.10010 0.00041 0.00000 0.00244 0.00244 2.10254 A15 1.61981 -0.00029 0.00000 0.00294 0.00294 1.62275 A16 2.02458 -0.00014 0.00000 -0.00096 -0.00097 2.02362 A17 1.75052 0.00005 0.00000 -0.00399 -0.00403 1.74649 A18 1.69808 0.00005 0.00000 -0.00100 -0.00097 1.69711 A19 1.98222 -0.00036 0.00000 -0.00281 -0.00282 1.97939 A20 1.92357 0.00007 0.00000 0.00151 0.00151 1.92509 A21 1.87170 0.00012 0.00000 -0.00019 -0.00018 1.87152 A22 1.92013 0.00027 0.00000 0.00161 0.00160 1.92173 A23 1.90467 -0.00006 0.00000 -0.00030 -0.00028 1.90439 A24 1.85661 -0.00003 0.00000 0.00029 0.00029 1.85690 A25 1.98088 0.00019 0.00000 0.00111 0.00109 1.98197 A26 1.87305 -0.00002 0.00000 0.00018 0.00017 1.87321 A27 1.92799 -0.00022 0.00000 -0.00157 -0.00156 1.92643 A28 1.90506 -0.00009 0.00000 0.00143 0.00145 1.90651 A29 1.92202 0.00002 0.00000 -0.00220 -0.00223 1.91979 A30 1.84940 0.00012 0.00000 0.00121 0.00121 1.85062 A31 1.86929 0.00019 0.00000 -0.00387 -0.00393 1.86536 A32 1.88214 0.00028 0.00000 0.00130 0.00130 1.88344 A33 1.87524 0.00000 0.00000 -0.00130 -0.00137 1.87387 A34 1.56706 0.00008 0.00000 -0.00372 -0.00368 1.56337 A35 1.74027 -0.00043 0.00000 0.00562 0.00563 1.74590 A36 2.20065 -0.00025 0.00000 -0.00104 -0.00104 2.19961 A37 1.86576 0.00047 0.00000 0.00177 0.00178 1.86755 A38 2.09848 -0.00008 0.00000 -0.00071 -0.00070 2.09777 A39 1.87453 -0.00013 0.00000 0.00093 0.00087 1.87540 A40 1.55108 0.00011 0.00000 0.00797 0.00800 1.55908 A41 1.74548 -0.00013 0.00000 -0.00932 -0.00933 1.73615 A42 2.20008 0.00003 0.00000 -0.00067 -0.00067 2.19941 A43 1.86753 0.00020 0.00000 -0.00016 -0.00016 1.86738 A44 2.10417 -0.00017 0.00000 0.00037 0.00038 2.10455 A45 1.55572 -0.00026 0.00000 -0.01174 -0.01172 1.54400 A46 1.60845 0.00010 0.00000 0.00377 0.00371 1.61216 A47 1.54339 0.00011 0.00000 0.00479 0.00483 1.54822 A48 1.90380 -0.00011 0.00000 0.00009 0.00008 1.90389 A49 2.02489 0.00021 0.00000 0.00112 0.00113 2.02602 A50 2.35448 -0.00010 0.00000 -0.00121 -0.00121 2.35327 A51 1.90544 -0.00083 0.00000 -0.00294 -0.00296 1.90248 A52 2.02611 0.00060 0.00000 0.00207 0.00205 2.02816 A53 2.35152 0.00024 0.00000 0.00103 0.00102 2.35253 D1 0.59483 -0.00011 0.00000 0.00712 0.00712 0.60195 D2 -2.72008 0.00006 0.00000 0.00672 0.00671 -2.71338 D3 -2.94728 -0.00007 0.00000 0.00052 0.00053 -2.94674 D4 0.02099 0.00010 0.00000 0.00012 0.00012 0.02112 D5 -1.19011 -0.00020 0.00000 -0.00214 -0.00210 -1.19221 D6 1.77816 -0.00003 0.00000 -0.00253 -0.00251 1.77565 D7 -0.55953 -0.00016 0.00000 -0.01034 -0.01034 -0.56988 D8 1.54676 -0.00016 0.00000 -0.00774 -0.00773 1.53904 D9 -2.72794 -0.00015 0.00000 -0.00702 -0.00700 -2.73494 D10 2.96434 -0.00011 0.00000 -0.00377 -0.00378 2.96056 D11 -1.21255 -0.00012 0.00000 -0.00117 -0.00117 -1.21372 D12 0.79593 -0.00011 0.00000 -0.00045 -0.00044 0.79549 D13 1.16039 0.00004 0.00000 -0.00513 -0.00515 1.15524 D14 -3.01650 0.00003 0.00000 -0.00253 -0.00254 -3.01903 D15 -1.00802 0.00004 0.00000 -0.00181 -0.00181 -1.00982 D16 1.02388 0.00025 0.00000 0.01765 0.01767 1.04156 D17 -1.20390 0.00020 0.00000 0.01513 0.01513 -1.18878 D18 2.96990 0.00036 0.00000 0.01398 0.01400 2.98390 D19 -1.08405 -0.00003 0.00000 0.01667 0.01668 -1.06738 D20 2.97134 -0.00007 0.00000 0.01414 0.01413 2.98547 D21 0.86197 0.00009 0.00000 0.01300 0.01300 0.87497 D22 -3.14157 -0.00005 0.00000 0.01581 0.01582 -3.12575 D23 0.91383 -0.00010 0.00000 0.01328 0.01327 0.92710 D24 -1.19555 0.00007 0.00000 0.01213 0.01214 -1.18340 D25 0.00026 0.00008 0.00000 -0.00220 -0.00220 -0.00194 D26 2.97169 0.00010 0.00000 -0.00235 -0.00237 2.96932 D27 -2.96886 -0.00007 0.00000 -0.00159 -0.00159 -2.97045 D28 0.00256 -0.00005 0.00000 -0.00175 -0.00175 0.00081 D29 -0.60391 0.00013 0.00000 -0.00017 -0.00017 -0.60408 D30 2.95037 -0.00008 0.00000 -0.00220 -0.00221 2.94816 D31 1.20271 -0.00002 0.00000 -0.00319 -0.00323 1.19947 D32 2.70835 0.00017 0.00000 0.00035 0.00036 2.70871 D33 -0.02056 -0.00005 0.00000 -0.00168 -0.00168 -0.02224 D34 -1.76822 0.00001 0.00000 -0.00267 -0.00270 -1.77092 D35 0.58787 -0.00054 0.00000 -0.00367 -0.00366 0.58421 D36 2.75134 -0.00039 0.00000 -0.00246 -0.00247 2.74887 D37 -1.51784 -0.00032 0.00000 -0.00143 -0.00144 -1.51928 D38 -2.94911 -0.00020 0.00000 -0.00095 -0.00093 -2.95004 D39 -0.78564 -0.00006 0.00000 0.00027 0.00027 -0.78537 D40 1.22836 0.00001 0.00000 0.00129 0.00130 1.22966 D41 -1.14401 -0.00017 0.00000 -0.00456 -0.00453 -1.14854 D42 1.01945 -0.00002 0.00000 -0.00334 -0.00333 1.01613 D43 3.03346 0.00005 0.00000 -0.00232 -0.00230 3.03116 D44 -1.04839 0.00045 0.00000 0.01788 0.01788 -1.03051 D45 1.18637 0.00022 0.00000 0.01498 0.01498 1.20136 D46 -2.99059 0.00011 0.00000 0.01407 0.01408 -2.97651 D47 1.05905 0.00020 0.00000 0.01725 0.01724 1.07629 D48 -2.98937 -0.00004 0.00000 0.01435 0.01435 -2.97502 D49 -0.88315 -0.00014 0.00000 0.01344 0.01344 -0.86970 D50 3.12189 0.00008 0.00000 0.01501 0.01500 3.13689 D51 -0.92653 -0.00016 0.00000 0.01210 0.01211 -0.91442 D52 1.17970 -0.00026 0.00000 0.01120 0.01120 1.19090 D53 -0.01716 0.00015 0.00000 0.00651 0.00649 -0.01066 D54 -2.10530 0.00012 0.00000 0.00457 0.00456 -2.10075 D55 2.15448 0.00002 0.00000 0.00354 0.00352 2.15800 D56 -2.18250 0.00011 0.00000 0.00534 0.00534 -2.17715 D57 2.01254 0.00008 0.00000 0.00340 0.00341 2.01595 D58 -0.01086 -0.00002 0.00000 0.00237 0.00237 -0.00849 D59 2.06988 0.00003 0.00000 0.00425 0.00425 2.07413 D60 -0.01826 -0.00001 0.00000 0.00231 0.00231 -0.01595 D61 -2.04167 -0.00011 0.00000 0.00128 0.00127 -2.04040 D62 0.75061 0.00002 0.00000 -0.01294 -0.01292 0.73769 D63 -1.45120 -0.00008 0.00000 -0.01162 -0.01158 -1.46278 D64 2.77390 -0.00005 0.00000 -0.01285 -0.01283 2.76108 D65 1.82447 -0.00011 0.00000 0.01638 0.01637 1.84085 D66 -0.07901 0.00001 0.00000 0.01671 0.01673 -0.06229 D67 -2.43312 0.00010 0.00000 0.01780 0.01778 -2.41534 D68 -1.61466 -0.00006 0.00000 0.00398 0.00404 -1.61062 D69 -0.00923 -0.00005 0.00000 0.00391 0.00392 -0.00531 D70 3.13560 -0.00005 0.00000 0.00442 0.00444 3.14004 D71 0.01297 0.00000 0.00000 -0.00434 -0.00433 0.00864 D72 -3.11463 -0.00022 0.00000 -0.01354 -0.01355 -3.12818 D73 0.01227 0.00010 0.00000 -0.01734 -0.01734 -0.00507 D74 1.78711 0.00016 0.00000 -0.00636 -0.00636 1.78075 D75 -1.84888 0.00022 0.00000 -0.00716 -0.00714 -1.85602 D76 -1.78462 0.00011 0.00000 -0.01082 -0.01082 -1.79544 D77 -0.00978 0.00017 0.00000 0.00017 0.00016 -0.00962 D78 2.63741 0.00023 0.00000 -0.00064 -0.00061 2.63680 D79 1.86711 -0.00018 0.00000 -0.01081 -0.01083 1.85628 D80 -2.64124 -0.00013 0.00000 0.00017 0.00015 -2.64108 D81 0.00596 -0.00006 0.00000 -0.00063 -0.00062 0.00534 D82 1.93775 0.00002 0.00000 0.00444 0.00437 1.94212 D83 -1.22154 0.00030 0.00000 0.01607 0.01604 -1.20550 D84 -0.01188 0.00004 0.00000 0.00309 0.00308 -0.00880 D85 3.11202 0.00033 0.00000 0.01473 0.01474 3.12676 D86 -2.67916 -0.00016 0.00000 0.00327 0.00325 -2.67591 D87 0.44474 0.00013 0.00000 0.01491 0.01491 0.45965 D88 -1.94969 0.00021 0.00000 0.00077 0.00080 -1.94888 D89 1.18780 0.00021 0.00000 0.00013 0.00014 1.18795 D90 1.56965 -0.00017 0.00000 -0.01312 -0.01312 1.55652 D91 0.00178 0.00007 0.00000 -0.00199 -0.00200 -0.00022 D92 3.13927 0.00008 0.00000 -0.00264 -0.00266 3.13661 D93 -2.03367 -0.00005 0.00000 -0.01421 -0.01420 -2.04787 D94 2.68165 0.00019 0.00000 -0.00308 -0.00308 2.67858 D95 -0.46404 0.00020 0.00000 -0.00373 -0.00373 -0.46778 Item Value Threshold Converged? Maximum Force 0.002558 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.044674 0.001800 NO RMS Displacement 0.009809 0.001200 NO Predicted change in Energy=-4.495326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632344 -4.552470 3.213062 2 6 0 -1.305543 -5.770931 3.247232 3 6 0 -2.617468 -5.810209 2.770215 4 6 0 -3.178223 -4.625356 2.289208 5 6 0 -2.815903 -3.328831 2.927787 6 6 0 -1.383029 -3.286168 3.439146 7 1 0 0.451960 -4.507889 3.403759 8 1 0 -0.771388 -6.702063 3.483716 9 1 0 -3.127978 -6.773595 2.627719 10 1 0 -4.133962 -4.641950 1.739598 11 1 0 -2.997251 -2.478881 2.214897 12 1 0 -1.390682 -3.094299 4.549076 13 1 0 -0.836103 -2.419408 2.978095 14 1 0 -3.520746 -3.174350 3.792406 15 8 0 -1.052234 -2.387409 0.220392 16 6 0 -1.870107 -4.575191 0.560927 17 6 0 -0.544382 -4.542688 1.037672 18 1 0 -2.385955 -5.448797 0.155306 19 1 0 0.145845 -5.388509 1.074585 20 6 0 -0.037605 -3.161263 0.819313 21 8 0 1.015251 -2.585878 1.041872 22 6 0 -2.179352 -3.214437 0.040917 23 8 0 -3.151107 -2.694852 -0.485104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392484 0.000000 3 C 2.391388 1.396508 0.000000 4 C 2.709302 2.395220 1.396313 0.000000 5 C 2.519246 2.889132 2.494282 1.489979 0.000000 6 C 1.489350 2.493368 2.888268 2.517638 1.521984 7 H 1.101848 2.169930 3.393937 3.799244 3.506516 8 H 2.171022 1.099206 2.170829 3.395941 3.983439 9 H 3.391786 2.170346 1.099563 2.175326 3.471863 10 H 3.800056 3.398163 2.174110 1.102626 2.207568 11 H 3.299832 3.842549 3.398582 2.155372 1.124062 12 H 2.118082 2.977651 3.470665 3.262888 2.171367 13 H 2.155616 3.394925 3.835884 3.290334 2.179263 14 H 3.252340 3.456381 2.967918 2.117155 1.126159 15 O 3.717509 4.546883 4.546110 3.715944 3.365530 16 C 2.926840 2.994121 2.639085 2.168095 2.837246 17 C 2.177190 2.640096 2.984292 2.917241 3.194650 18 H 3.637090 3.291059 2.649900 2.420596 3.516499 19 H 2.424381 2.640676 3.269387 3.620379 4.055685 20 C 2.831821 3.783230 4.180745 3.763993 3.491802 21 O 3.360970 4.516000 5.155591 4.827063 4.334327 22 C 3.774396 4.192810 3.791971 2.836062 2.958429 23 O 4.844723 5.176746 4.537326 3.379999 3.487423 6 7 8 9 10 6 C 0.000000 7 H 2.204777 0.000000 8 H 3.470508 2.513439 0.000000 9 H 3.983140 4.307160 2.508260 0.000000 10 H 3.506314 4.880378 4.311950 2.518863 0.000000 11 H 2.180874 4.174605 4.939598 4.316489 2.489355 12 H 1.126418 2.589463 3.812411 4.499670 4.220660 13 H 1.123819 2.490391 4.312885 4.932991 4.165266 14 H 2.169592 4.208535 4.483193 3.803331 2.596903 15 O 3.358210 4.110092 5.417046 5.416878 4.109500 16 C 3.191076 3.671270 3.778023 3.269074 2.553186 17 C 2.837120 2.567543 3.270713 3.765656 3.658912 18 H 4.057885 4.414920 3.905869 2.901468 2.493294 19 H 3.514035 2.508834 2.893208 3.879254 4.395036 20 C 2.947761 2.955070 4.491630 5.086225 4.451910 21 O 3.462524 3.096761 5.108586 6.100674 5.588260 22 C 3.491022 4.461561 5.098897 4.501004 2.956993 23 O 4.344594 5.602897 6.121465 5.130921 3.115525 11 12 13 14 15 11 H 0.000000 12 H 2.899689 0.000000 13 H 2.292721 1.797503 0.000000 14 H 1.801739 2.261886 2.905228 0.000000 15 O 2.787384 4.399062 2.766345 4.412722 0.000000 16 C 2.898375 4.281147 3.399892 3.889655 2.360354 17 C 3.414926 3.891531 2.891135 4.280146 2.360315 18 H 3.665515 5.083251 4.421242 4.437270 3.339931 19 H 4.432302 4.438063 3.661029 5.072765 3.342400 20 C 3.342575 3.968178 2.418324 4.579490 1.409620 21 O 4.181818 4.283396 2.684061 5.337322 2.233543 22 C 2.436429 4.578201 3.326169 3.984296 1.409461 23 O 2.712991 5.348049 4.174789 4.320145 2.235512 16 17 18 19 20 16 C 0.000000 17 C 1.409216 0.000000 18 H 1.092619 2.234053 0.000000 19 H 2.233696 1.092332 2.694201 0.000000 20 C 2.328952 1.487561 3.344916 2.249320 0.000000 21 O 3.537508 2.502314 4.533266 2.934565 1.220289 22 C 1.489192 2.330428 2.246805 3.346879 2.279431 23 O 2.504160 3.539542 2.929129 4.534128 3.407777 21 22 23 21 O 0.000000 22 C 3.406242 0.000000 23 O 4.438702 1.221055 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383263 -1.346146 0.131699 2 6 0 -2.313723 -0.684451 -0.665431 3 6 0 -2.302785 0.712013 -0.666547 4 6 0 -1.361404 1.363067 0.133216 5 6 0 -0.969820 0.766061 1.440993 6 6 0 -0.974621 -0.755909 1.436611 7 1 0 -1.231008 -2.432478 0.027915 8 1 0 -2.923243 -1.236669 -1.394673 9 1 0 -2.904839 1.271522 -1.396971 10 1 0 -1.193300 2.447755 0.028436 11 1 0 0.038606 1.148394 1.757875 12 1 0 -1.699929 -1.126954 2.214474 13 1 0 0.034515 -1.144274 1.742858 14 1 0 -1.705502 1.134921 2.209725 15 8 0 2.085968 -0.017372 0.268309 16 6 0 0.301296 0.709090 -1.094946 17 6 0 0.289895 -0.700059 -1.102509 18 1 0 -0.048742 1.358934 -1.900546 19 1 0 -0.078264 -1.335083 -1.911455 20 6 0 1.416910 -1.148562 -0.241394 21 8 0 1.858435 -2.233071 0.102121 22 6 0 1.441129 1.130729 -0.234311 23 8 0 1.911849 2.205309 0.104330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201470 0.8785987 0.6741057 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3720877227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004685 -0.000319 -0.001013 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503822418752E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-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 0.000809679 0.001429218 0.000647866 2 6 -0.000332699 -0.000840846 -0.000541079 3 6 -0.001589839 0.001465163 -0.001196698 4 6 0.000187562 -0.001801754 0.000830600 5 6 0.000044626 -0.000466817 -0.000240671 6 6 -0.000019859 0.000672727 0.000174587 7 1 0.000385297 0.000088581 -0.000161001 8 1 0.000030877 -0.000263563 0.000152908 9 1 -0.000123094 0.000198648 -0.000025860 10 1 0.000209640 0.000011564 0.000326706 11 1 0.000147511 -0.000217033 -0.000041565 12 1 -0.000214497 -0.000236614 -0.000019042 13 1 0.000239057 -0.000051176 -0.000342198 14 1 -0.000077393 0.000172563 -0.000072522 15 8 -0.000579451 0.000140703 0.000095207 16 6 -0.000295198 0.000021616 -0.000458278 17 6 -0.000020938 -0.000092248 0.000043225 18 1 -0.000019205 -0.000171176 0.000127470 19 1 0.000144201 0.000045760 0.000002336 20 6 -0.000103265 -0.000055591 0.000350925 21 8 0.000687546 0.000274647 -0.000233873 22 6 -0.000725108 0.000130985 -0.000120988 23 8 0.001214549 -0.000455357 0.000701946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801754 RMS 0.000540462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002067957 RMS 0.000285769 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 26 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07156 -0.00209 0.00212 0.01088 0.01922 Eigenvalues --- 0.01984 0.02059 0.02357 0.02539 0.02895 Eigenvalues --- 0.03103 0.03458 0.03520 0.03824 0.04197 Eigenvalues --- 0.04329 0.04810 0.05323 0.05888 0.06445 Eigenvalues --- 0.06837 0.07006 0.07501 0.07680 0.07837 Eigenvalues --- 0.08699 0.09860 0.10317 0.11042 0.12129 Eigenvalues --- 0.12944 0.14720 0.15657 0.16000 0.17119 Eigenvalues --- 0.18509 0.19061 0.21457 0.22961 0.25101 Eigenvalues --- 0.27047 0.28523 0.28717 0.31207 0.31302 Eigenvalues --- 0.31433 0.31578 0.32313 0.32753 0.32784 Eigenvalues --- 0.33026 0.33063 0.34092 0.34191 0.35859 Eigenvalues --- 0.36254 0.39850 0.43039 0.50444 0.53917 Eigenvalues --- 0.62232 0.98093 1.015931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D94 D7 1 0.49576 0.45617 0.22761 0.15797 0.15153 R1 D1 D87 D80 R7 1 -0.14953 -0.14872 -0.14649 -0.14400 -0.14117 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06506 -0.14953 0.00022 -0.07156 2 R2 0.01302 -0.02250 0.00021 -0.00209 3 R3 0.00806 -0.00146 0.00008 0.00212 4 R4 -0.19626 0.49576 -0.00006 0.01088 5 R5 -0.03690 0.09202 0.00007 0.01922 6 R6 -0.00298 -0.00165 0.00002 0.01984 7 R7 0.06122 -0.14117 0.00018 0.02059 8 R8 -0.00309 -0.00206 0.00007 0.02357 9 R9 0.02358 -0.01254 -0.00004 0.02539 10 R10 0.00781 -0.00083 0.00014 0.02895 11 R11 -0.19557 0.45617 0.00010 0.03103 12 R12 0.00337 0.02860 -0.00021 0.03458 13 R13 -0.00155 -0.00347 0.00011 0.03520 14 R14 -0.00332 0.00476 0.00011 0.03824 15 R15 -0.00294 0.01204 0.00005 0.04197 16 R16 -0.01009 -0.01940 -0.00012 0.04329 17 R17 0.41401 0.22761 0.00031 0.04810 18 R18 -0.00507 0.00875 -0.00011 0.05323 19 R19 -0.00124 0.02843 -0.00007 0.05888 20 R20 0.06600 -0.13138 -0.00006 0.06445 21 R21 0.01392 -0.01174 -0.00003 0.06837 22 R22 0.01238 0.03609 -0.00003 0.07006 23 R23 0.01399 -0.00962 0.00004 0.07501 24 R24 0.01797 0.01480 -0.00004 0.07680 25 R25 0.00051 0.02540 -0.00003 0.07837 26 R26 0.00025 0.00790 -0.00011 0.08699 27 A1 -0.05223 0.02611 0.00005 0.09860 28 A2 -0.00899 0.01456 0.00024 0.10317 29 A3 0.08025 -0.09894 -0.00018 0.11042 30 A4 -0.00239 0.02870 0.00010 0.12129 31 A5 0.06285 -0.03915 -0.00007 0.12944 32 A6 0.01726 -0.03729 -0.00081 0.14720 33 A7 -0.01646 0.03592 -0.00009 0.15657 34 A8 -0.00896 -0.00902 -0.00022 0.16000 35 A9 0.03157 -0.02461 0.00007 0.17119 36 A10 -0.01825 0.02668 0.00088 0.18509 37 A11 0.02966 -0.02500 -0.00009 0.19061 38 A12 -0.00718 -0.00120 0.00004 0.21457 39 A13 -0.04748 0.01775 -0.00032 0.22961 40 A14 -0.01760 0.00507 0.00029 0.25101 41 A15 0.08854 -0.06661 -0.00011 0.27047 42 A16 -0.00409 0.02811 0.00004 0.28523 43 A17 0.04814 -0.02201 0.00035 0.28717 44 A18 0.03591 -0.03947 0.00041 0.31207 45 A19 -0.01765 0.01289 0.00014 0.31302 46 A20 -0.00504 0.00507 0.00008 0.31433 47 A21 0.01055 -0.00940 0.00012 0.31578 48 A22 0.00578 0.00465 -0.00035 0.32313 49 A23 0.00320 -0.00964 0.00012 0.32753 50 A24 0.00478 -0.00537 -0.00051 0.32784 51 A25 -0.01167 0.02031 0.00018 0.33026 52 A26 -0.00083 -0.01975 -0.00002 0.33063 53 A27 -0.01060 0.00145 0.00024 0.34092 54 A28 0.00325 -0.01932 -0.00002 0.34191 55 A29 0.01387 0.01397 -0.00013 0.35859 56 A30 0.00701 0.00076 -0.00124 0.36254 57 A31 -0.05818 0.03695 0.00247 0.39850 58 A32 0.00514 -0.00463 -0.00025 0.43039 59 A33 -0.00031 -0.02249 0.00078 0.50444 60 A34 0.09067 -0.06849 -0.00060 0.53917 61 A35 0.09665 -0.02033 0.00016 0.62232 62 A36 -0.05525 0.03197 -0.00157 0.98093 63 A37 -0.00850 0.01850 -0.00007 1.01593 64 A38 -0.03271 0.00831 0.000001000.00000 65 A39 -0.00145 0.00888 0.000001000.00000 66 A40 0.08535 -0.09061 0.000001000.00000 67 A41 0.10900 -0.05387 0.000001000.00000 68 A42 -0.05090 0.02895 0.000001000.00000 69 A43 -0.01823 0.03330 0.000001000.00000 70 A44 -0.02672 0.00634 0.000001000.00000 71 A45 0.09483 -0.02416 0.000001000.00000 72 A46 -0.11536 0.00943 0.000001000.00000 73 A47 0.04720 -0.00513 0.000001000.00000 74 A48 0.01314 -0.02083 0.000001000.00000 75 A49 -0.00694 -0.00065 0.000001000.00000 76 A50 -0.00615 0.02142 0.000001000.00000 77 A51 0.00858 -0.02653 0.000001000.00000 78 A52 -0.00359 0.01659 0.000001000.00000 79 A53 -0.00506 0.00989 0.000001000.00000 80 D1 0.14123 -0.14872 0.000001000.00000 81 D2 0.18424 -0.13631 0.000001000.00000 82 D3 -0.03815 0.05280 0.000001000.00000 83 D4 0.00486 0.06521 0.000001000.00000 84 D5 0.02935 -0.04863 0.000001000.00000 85 D6 0.07237 -0.03622 0.000001000.00000 86 D7 -0.16609 0.15153 0.000001000.00000 87 D8 -0.16986 0.12622 0.000001000.00000 88 D9 -0.16750 0.11688 0.000001000.00000 89 D10 0.00604 -0.03777 0.000001000.00000 90 D11 0.00228 -0.06308 0.000001000.00000 91 D12 0.00464 -0.07242 0.000001000.00000 92 D13 -0.04689 0.01777 0.000001000.00000 93 D14 -0.05066 -0.00754 0.000001000.00000 94 D15 -0.04830 -0.01689 0.000001000.00000 95 D16 -0.01857 0.01925 0.000001000.00000 96 D17 0.00320 0.02138 0.000001000.00000 97 D18 0.00497 0.03658 0.000001000.00000 98 D19 0.00688 0.02113 0.000001000.00000 99 D20 0.02865 0.02326 0.000001000.00000 100 D21 0.03043 0.03845 0.000001000.00000 101 D22 -0.01042 0.01054 0.000001000.00000 102 D23 0.01135 0.01268 0.000001000.00000 103 D24 0.01312 0.02787 0.000001000.00000 104 D25 0.02402 0.01685 0.000001000.00000 105 D26 0.05094 0.01999 0.000001000.00000 106 D27 -0.01466 0.00290 0.000001000.00000 107 D28 0.01227 0.00604 0.000001000.00000 108 D29 -0.15932 0.11064 0.000001000.00000 109 D30 0.03350 -0.03713 0.000001000.00000 110 D31 -0.05950 0.04872 0.000001000.00000 111 D32 -0.19012 0.10990 0.000001000.00000 112 D33 0.00269 -0.03787 0.000001000.00000 113 D34 -0.09031 0.04798 0.000001000.00000 114 D35 0.12176 -0.10605 0.000001000.00000 115 D36 0.11245 -0.08650 0.000001000.00000 116 D37 0.12138 -0.09548 0.000001000.00000 117 D38 -0.06512 0.03009 0.000001000.00000 118 D39 -0.07443 0.04964 0.000001000.00000 119 D40 -0.06549 0.04066 0.000001000.00000 120 D41 0.00106 -0.01892 0.000001000.00000 121 D42 -0.00825 0.00063 0.000001000.00000 122 D43 0.00069 -0.00835 0.000001000.00000 123 D44 0.01009 0.01792 0.000001000.00000 124 D45 -0.01390 0.02024 0.000001000.00000 125 D46 -0.01973 0.01299 0.000001000.00000 126 D47 -0.00976 0.01673 0.000001000.00000 127 D48 -0.03375 0.01905 0.000001000.00000 128 D49 -0.03959 0.01180 0.000001000.00000 129 D50 0.00710 0.03019 0.000001000.00000 130 D51 -0.01688 0.03251 0.000001000.00000 131 D52 -0.02272 0.02526 0.000001000.00000 132 D53 0.03532 -0.02324 0.000001000.00000 133 D54 0.04169 0.00218 0.000001000.00000 134 D55 0.02352 0.00447 0.000001000.00000 135 D56 0.05047 -0.04297 0.000001000.00000 136 D57 0.05684 -0.01755 0.000001000.00000 137 D58 0.03867 -0.01526 0.000001000.00000 138 D59 0.03954 -0.03352 0.000001000.00000 139 D60 0.04591 -0.00811 0.000001000.00000 140 D61 0.02775 -0.00582 0.000001000.00000 141 D62 0.00242 0.04888 0.000001000.00000 142 D63 0.01502 0.01156 0.000001000.00000 143 D64 0.00002 0.02675 0.000001000.00000 144 D65 -0.03769 0.01468 0.000001000.00000 145 D66 -0.05574 0.03650 0.000001000.00000 146 D67 -0.05020 0.01516 0.000001000.00000 147 D68 0.10149 -0.02922 0.000001000.00000 148 D69 0.01196 -0.02726 0.000001000.00000 149 D70 0.00203 -0.01167 0.000001000.00000 150 D71 -0.01425 0.02587 0.000001000.00000 151 D72 -0.00321 0.03670 0.000001000.00000 152 D73 0.00549 -0.02050 0.000001000.00000 153 D74 0.09306 -0.11956 0.000001000.00000 154 D75 -0.10898 0.02266 0.000001000.00000 155 D76 -0.08794 0.07331 0.000001000.00000 156 D77 -0.00037 -0.02575 0.000001000.00000 157 D78 -0.20241 0.11647 0.000001000.00000 158 D79 0.11065 -0.04494 0.000001000.00000 159 D80 0.19822 -0.14400 0.000001000.00000 160 D81 -0.00382 -0.00179 0.000001000.00000 161 D82 0.04694 -0.04169 0.000001000.00000 162 D83 0.03301 -0.05538 0.000001000.00000 163 D84 0.01128 -0.01479 0.000001000.00000 164 D85 -0.00265 -0.02849 0.000001000.00000 165 D86 0.20443 -0.13279 0.000001000.00000 166 D87 0.19050 -0.14649 0.000001000.00000 167 D88 -0.04089 0.01955 0.000001000.00000 168 D89 -0.02830 -0.00030 0.000001000.00000 169 D90 0.05615 -0.00513 0.000001000.00000 170 D91 -0.00489 0.01795 0.000001000.00000 171 D92 0.00769 -0.00190 0.000001000.00000 172 D93 -0.14110 0.13489 0.000001000.00000 173 D94 -0.20213 0.15797 0.000001000.00000 174 D95 -0.18955 0.13812 0.000001000.00000 RFO step: Lambda0=6.895587005D-07 Lambda=-2.10791403D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07748900 RMS(Int)= 0.00324775 Iteration 2 RMS(Cart)= 0.00374232 RMS(Int)= 0.00140447 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00140446 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63141 0.00144 0.00000 0.03310 0.03309 2.66451 R2 2.81446 0.00000 0.00000 0.00782 0.00784 2.82230 R3 2.08219 0.00035 0.00000 0.00809 0.00809 2.09029 R4 4.11429 -0.00014 0.00000 -0.06901 -0.07181 4.04248 R5 2.63902 0.00084 0.00000 0.00622 0.00668 2.64570 R6 2.07720 0.00027 0.00000 0.00399 0.00399 2.08119 R7 2.63865 -0.00207 0.00000 -0.03247 -0.03204 2.60661 R8 2.07787 -0.00011 0.00000 -0.00265 -0.00265 2.07522 R9 2.81565 -0.00006 0.00000 -0.00191 -0.00103 2.81462 R10 2.08366 -0.00034 0.00000 -0.00728 -0.00728 2.07638 R11 4.09711 0.00001 0.00000 0.05002 0.05048 4.14758 R12 2.87613 0.00020 0.00000 0.00503 0.00566 2.88179 R13 2.12417 -0.00016 0.00000 -0.00388 -0.00388 2.12029 R14 2.12813 0.00002 0.00000 0.00059 0.00059 2.12872 R15 2.12862 -0.00006 0.00000 -0.00093 -0.00093 2.12769 R16 2.12371 0.00015 0.00000 0.00884 0.01051 2.13422 R17 4.56997 -0.00020 0.00000 0.07158 0.07276 4.64273 R18 2.66380 0.00015 0.00000 -0.00040 0.00015 2.66395 R19 2.66350 -0.00014 0.00000 -0.00089 -0.00037 2.66313 R20 2.66303 0.00029 0.00000 0.00819 0.00648 2.66951 R21 2.06475 0.00010 0.00000 0.00098 0.00098 2.06573 R22 2.81416 -0.00039 0.00000 -0.00655 -0.00673 2.80743 R23 2.06421 0.00006 0.00000 0.00203 0.00203 2.06624 R24 2.81108 0.00026 0.00000 0.00654 0.00509 2.81617 R25 2.30601 0.00068 0.00000 0.00480 0.00480 2.31081 R26 2.30746 -0.00146 0.00000 -0.00866 -0.00866 2.29880 A1 2.09045 -0.00029 0.00000 -0.01587 -0.01500 2.07545 A2 2.10239 0.00031 0.00000 0.01880 0.01833 2.12072 A3 1.61880 -0.00029 0.00000 -0.02948 -0.02878 1.59001 A4 2.02121 0.00008 0.00000 -0.00581 -0.00580 2.01541 A5 1.73982 0.00010 0.00000 0.05412 0.05157 1.79139 A6 1.70418 -0.00003 0.00000 -0.01559 -0.01427 1.68991 A7 2.06054 -0.00014 0.00000 -0.00075 -0.00143 2.05911 A8 2.10782 0.00016 0.00000 0.00425 0.00454 2.11236 A9 2.10154 0.00000 0.00000 -0.00113 -0.00100 2.10054 A10 2.06131 0.00017 0.00000 0.00208 0.00194 2.06325 A11 2.10026 0.00013 0.00000 0.00677 0.00666 2.10693 A12 2.10874 -0.00029 0.00000 -0.00843 -0.00832 2.10042 A13 2.08643 0.00028 0.00000 0.00862 0.00906 2.09549 A14 2.10254 -0.00021 0.00000 -0.00838 -0.00865 2.09390 A15 1.62275 0.00007 0.00000 0.01833 0.01866 1.64142 A16 2.02362 -0.00005 0.00000 0.00633 0.00621 2.02982 A17 1.74649 -0.00030 0.00000 -0.03674 -0.03939 1.70710 A18 1.69711 0.00016 0.00000 0.00065 0.00259 1.69971 A19 1.97939 0.00045 0.00000 0.00518 0.00445 1.98384 A20 1.92509 -0.00012 0.00000 -0.00558 -0.00565 1.91943 A21 1.87152 -0.00017 0.00000 0.00665 0.00711 1.87864 A22 1.92173 -0.00019 0.00000 -0.00720 -0.00758 1.91415 A23 1.90439 -0.00005 0.00000 0.00517 0.00593 1.91032 A24 1.85690 0.00007 0.00000 -0.00426 -0.00435 1.85256 A25 1.98197 -0.00028 0.00000 -0.00424 -0.00430 1.97768 A26 1.87321 0.00017 0.00000 -0.00792 -0.00872 1.86449 A27 1.92643 -0.00010 0.00000 0.00596 0.00662 1.93305 A28 1.90651 -0.00008 0.00000 -0.00403 -0.00294 1.90357 A29 1.91979 0.00024 0.00000 -0.00268 -0.00462 1.91517 A30 1.85062 0.00007 0.00000 0.01397 0.01507 1.86569 A31 1.86536 0.00001 0.00000 -0.04554 -0.05005 1.81530 A32 1.88344 -0.00001 0.00000 -0.00021 -0.00106 1.88238 A33 1.87387 0.00019 0.00000 -0.00844 -0.01297 1.86091 A34 1.56337 -0.00019 0.00000 -0.03052 -0.02766 1.53572 A35 1.74590 -0.00006 0.00000 0.04529 0.04596 1.79185 A36 2.19961 0.00012 0.00000 0.00844 0.00834 2.20794 A37 1.86755 -0.00025 0.00000 -0.00923 -0.00896 1.85859 A38 2.09777 0.00018 0.00000 0.00096 0.00126 2.09903 A39 1.87540 -0.00010 0.00000 0.00975 0.00603 1.88143 A40 1.55908 0.00019 0.00000 0.06226 0.06459 1.62367 A41 1.73615 -0.00015 0.00000 -0.08141 -0.08248 1.65367 A42 2.19941 -0.00006 0.00000 -0.01075 -0.01140 2.18801 A43 1.86738 0.00015 0.00000 0.00575 0.00599 1.87337 A44 2.10455 -0.00009 0.00000 0.00393 0.00531 2.10986 A45 1.54400 -0.00030 0.00000 -0.10819 -0.10714 1.43686 A46 1.61216 0.00007 0.00000 0.03405 0.02899 1.64115 A47 1.54822 0.00015 0.00000 0.03311 0.03619 1.58441 A48 1.90389 -0.00025 0.00000 -0.00557 -0.00576 1.89812 A49 2.02602 0.00009 0.00000 0.00514 0.00588 2.03190 A50 2.35327 0.00015 0.00000 0.00035 -0.00041 2.35286 A51 1.90248 0.00036 0.00000 0.00978 0.00871 1.91119 A52 2.02816 -0.00037 0.00000 -0.01160 -0.01115 2.01701 A53 2.35253 0.00001 0.00000 0.00190 0.00238 2.35491 D1 0.60195 -0.00022 0.00000 0.01597 0.01623 0.61817 D2 -2.71338 -0.00012 0.00000 0.03127 0.03039 -2.68298 D3 -2.94674 0.00005 0.00000 0.00651 0.00788 -2.93887 D4 0.02112 0.00016 0.00000 0.02180 0.02204 0.04316 D5 -1.19221 -0.00011 0.00000 -0.02667 -0.02409 -1.21630 D6 1.77565 0.00000 0.00000 -0.01138 -0.00992 1.76573 D7 -0.56988 0.00033 0.00000 -0.01477 -0.01451 -0.58439 D8 1.53904 0.00018 0.00000 -0.02798 -0.02678 1.51225 D9 -2.73494 0.00030 0.00000 -0.01272 -0.01034 -2.74528 D10 2.96056 0.00002 0.00000 -0.01146 -0.01231 2.94825 D11 -1.21372 -0.00014 0.00000 -0.02467 -0.02458 -1.23830 D12 0.79549 -0.00002 0.00000 -0.00940 -0.00814 0.78735 D13 1.15524 -0.00003 0.00000 -0.02098 -0.02194 1.13330 D14 -3.01903 -0.00018 0.00000 -0.03419 -0.03421 -3.05324 D15 -1.00982 -0.00006 0.00000 -0.01893 -0.01777 -1.02760 D16 1.04156 -0.00031 0.00000 0.12274 0.12314 1.16469 D17 -1.18878 -0.00030 0.00000 0.10784 0.10665 -1.08213 D18 2.98390 -0.00024 0.00000 0.09919 0.09925 3.08315 D19 -1.06738 0.00004 0.00000 0.13720 0.13777 -0.92961 D20 2.98547 0.00005 0.00000 0.12230 0.12129 3.10676 D21 0.87497 0.00011 0.00000 0.11365 0.11389 0.98885 D22 -3.12575 -0.00006 0.00000 0.13426 0.13518 -2.99057 D23 0.92710 -0.00005 0.00000 0.11936 0.11870 1.04580 D24 -1.18340 0.00002 0.00000 0.11071 0.11129 -1.07211 D25 -0.00194 0.00002 0.00000 -0.01329 -0.01362 -0.01556 D26 2.96932 0.00007 0.00000 -0.01143 -0.01254 2.95678 D27 -2.97045 -0.00010 0.00000 -0.02908 -0.02827 -2.99872 D28 0.00081 -0.00006 0.00000 -0.02722 -0.02718 -0.02637 D29 -0.60408 0.00017 0.00000 0.00721 0.00717 -0.59691 D30 2.94816 0.00010 0.00000 -0.01250 -0.01310 2.93506 D31 1.19947 -0.00009 0.00000 -0.02306 -0.02593 1.17355 D32 2.70871 0.00008 0.00000 0.00379 0.00456 2.71327 D33 -0.02224 0.00002 0.00000 -0.01592 -0.01570 -0.03794 D34 -1.77092 -0.00018 0.00000 -0.02648 -0.02853 -1.79945 D35 0.58421 0.00001 0.00000 -0.00660 -0.00609 0.57812 D36 2.74887 -0.00001 0.00000 -0.01656 -0.01714 2.73173 D37 -1.51928 -0.00009 0.00000 -0.02081 -0.02130 -1.54058 D38 -2.95004 0.00003 0.00000 0.00884 0.01001 -2.94003 D39 -0.78537 0.00001 0.00000 -0.00113 -0.00104 -0.78641 D40 1.22966 -0.00007 0.00000 -0.00538 -0.00519 1.22446 D41 -1.14854 0.00003 0.00000 -0.00844 -0.00653 -1.15507 D42 1.01613 0.00001 0.00000 -0.01841 -0.01758 0.99854 D43 3.03116 -0.00006 0.00000 -0.02265 -0.02174 3.00942 D44 -1.03051 -0.00034 0.00000 0.12031 0.11994 -0.91057 D45 1.20136 -0.00025 0.00000 0.11548 0.11587 1.31723 D46 -2.97651 -0.00010 0.00000 0.11467 0.11539 -2.86112 D47 1.07629 -0.00009 0.00000 0.12744 0.12681 1.20310 D48 -2.97502 0.00001 0.00000 0.12261 0.12275 -2.85228 D49 -0.86970 0.00015 0.00000 0.12180 0.12226 -0.74744 D50 3.13689 -0.00017 0.00000 0.12545 0.12488 -3.02142 D51 -0.91442 -0.00007 0.00000 0.12062 0.12081 -0.79361 D52 1.19090 0.00007 0.00000 0.11981 0.12032 1.31122 D53 -0.01066 0.00015 0.00000 0.01838 0.01771 0.00704 D54 -2.10075 0.00017 0.00000 0.03403 0.03353 -2.06722 D55 2.15800 -0.00001 0.00000 0.02102 0.01968 2.17768 D56 -2.17715 0.00013 0.00000 0.02746 0.02769 -2.14946 D57 2.01595 0.00015 0.00000 0.04311 0.04352 2.05947 D58 -0.00849 -0.00002 0.00000 0.03010 0.02967 0.02118 D59 2.07413 0.00019 0.00000 0.03370 0.03383 2.10796 D60 -0.01595 0.00021 0.00000 0.04935 0.04966 0.03370 D61 -2.04040 0.00004 0.00000 0.03634 0.03581 -2.00459 D62 0.73769 -0.00006 0.00000 -0.11129 -0.10914 0.62855 D63 -1.46278 0.00020 0.00000 -0.10818 -0.10501 -1.56779 D64 2.76108 0.00012 0.00000 -0.10992 -0.10762 2.65345 D65 1.84085 -0.00019 0.00000 0.14827 0.14690 1.98775 D66 -0.06229 0.00007 0.00000 0.15806 0.15802 0.09573 D67 -2.41534 -0.00009 0.00000 0.15620 0.15430 -2.26104 D68 -1.61062 -0.00004 0.00000 0.04397 0.04836 -1.56225 D69 -0.00531 -0.00007 0.00000 0.04273 0.04302 0.03771 D70 3.14004 -0.00006 0.00000 0.06042 0.06172 -3.08143 D71 0.00864 0.00000 0.00000 -0.05498 -0.05510 -0.04646 D72 -3.12818 0.00002 0.00000 -0.06943 -0.07112 3.08389 D73 -0.00507 -0.00017 0.00000 -0.14868 -0.14895 -0.15402 D74 1.78075 -0.00002 0.00000 -0.06333 -0.06357 1.71717 D75 -1.85602 -0.00002 0.00000 -0.06345 -0.06127 -1.91729 D76 -1.79544 -0.00014 0.00000 -0.10536 -0.10569 -1.90114 D77 -0.00962 0.00002 0.00000 -0.02001 -0.02032 -0.02994 D78 2.63680 0.00001 0.00000 -0.02013 -0.01802 2.61877 D79 1.85628 -0.00027 0.00000 -0.10501 -0.10637 1.74991 D80 -2.64108 -0.00012 0.00000 -0.01967 -0.02100 -2.66208 D81 0.00534 -0.00012 0.00000 -0.01979 -0.01870 -0.01336 D82 1.94212 0.00018 0.00000 0.05279 0.04738 1.98951 D83 -1.20550 0.00016 0.00000 0.07102 0.06774 -1.13776 D84 -0.00880 0.00008 0.00000 0.04677 0.04604 0.03724 D85 3.12676 0.00006 0.00000 0.06501 0.06640 -3.09003 D86 -2.67591 -0.00003 0.00000 0.04422 0.04267 -2.63324 D87 0.45965 -0.00005 0.00000 0.06246 0.06303 0.52268 D88 -1.94888 0.00025 0.00000 0.00646 0.00896 -1.93992 D89 1.18795 0.00023 0.00000 -0.01593 -0.01462 1.17333 D90 1.55652 -0.00018 0.00000 -0.11635 -0.11794 1.43859 D91 -0.00022 0.00013 0.00000 -0.01336 -0.01428 -0.01450 D92 3.13661 0.00011 0.00000 -0.03575 -0.03787 3.09875 D93 -2.04787 -0.00018 0.00000 -0.12153 -0.12148 -2.16935 D94 2.67858 0.00013 0.00000 -0.01853 -0.01782 2.66075 D95 -0.46778 0.00011 0.00000 -0.04092 -0.04141 -0.50919 Item Value Threshold Converged? Maximum Force 0.002068 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.318152 0.001800 NO RMS Displacement 0.077916 0.001200 NO Predicted change in Energy=-7.853355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624723 -4.483593 3.158732 2 6 0 -1.264323 -5.737648 3.238406 3 6 0 -2.587893 -5.829487 2.791364 4 6 0 -3.196678 -4.686417 2.316595 5 6 0 -2.870765 -3.363004 2.917231 6 6 0 -1.427737 -3.247013 3.396578 7 1 0 0.465622 -4.379895 3.313403 8 1 0 -0.700098 -6.647242 3.497624 9 1 0 -3.072307 -6.807493 2.669710 10 1 0 -4.154204 -4.755974 1.782175 11 1 0 -3.091865 -2.543927 2.182976 12 1 0 -1.422799 -3.063816 4.507487 13 1 0 -0.936480 -2.351812 2.914095 14 1 0 -3.568924 -3.201391 3.786365 15 8 0 -0.932464 -2.404288 0.250350 16 6 0 -1.898912 -4.541046 0.552552 17 6 0 -0.568483 -4.601711 1.023547 18 1 0 -2.470827 -5.361816 0.111872 19 1 0 0.059755 -5.496578 1.031703 20 6 0 0.029381 -3.248922 0.840859 21 8 0 1.110147 -2.741537 1.105076 22 6 0 -2.122096 -3.144325 0.098178 23 8 0 -3.071630 -2.526493 -0.345083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409997 0.000000 3 C 2.408408 1.400042 0.000000 4 C 2.713906 2.385125 1.379360 0.000000 5 C 2.521656 2.884917 2.485840 1.489431 0.000000 6 C 1.493497 2.500998 2.895068 2.523371 1.524977 7 H 1.106132 2.200415 3.420204 3.807890 3.510342 8 H 2.191325 1.101320 2.175154 3.387119 3.979306 9 H 3.410326 2.176417 1.098159 2.153862 3.459248 10 H 3.798202 3.381672 2.150400 1.098771 2.208152 11 H 3.286517 3.828015 3.379205 2.149209 1.122008 12 H 2.114671 2.963961 3.457088 3.252613 2.171412 13 H 2.168301 3.417096 3.851811 3.303919 2.182653 14 H 3.272046 3.470453 2.976464 2.122285 1.126471 15 O 3.588440 4.488864 4.574843 3.821537 3.433424 16 C 2.901557 3.008051 2.673398 2.194807 2.814958 17 C 2.139189 2.584598 2.951378 2.930283 3.228148 18 H 3.669160 3.372257 2.722517 2.417401 3.467743 19 H 2.453345 2.584731 3.196447 3.593280 4.085988 20 C 2.706437 3.689940 4.160999 3.827747 3.568638 21 O 3.203441 4.377886 5.104361 4.878430 4.417894 22 C 3.660977 4.161986 3.831490 2.907602 2.924959 23 O 4.700459 5.139967 4.580509 3.430078 3.373839 6 7 8 9 10 6 C 0.000000 7 H 2.207974 0.000000 8 H 3.478682 2.556111 0.000000 9 H 3.988730 4.338722 2.517637 0.000000 10 H 3.509541 4.881484 4.295405 2.483334 0.000000 11 H 2.176345 4.159851 4.928087 4.291303 2.486434 12 H 1.125925 2.593075 3.792501 4.484799 4.213229 13 H 1.129383 2.497691 4.341325 4.947178 4.173126 14 H 2.176854 4.229672 4.493042 3.807561 2.603086 15 O 3.294576 3.903840 5.348032 5.460810 4.272766 16 C 3.159906 3.638583 3.814009 3.316021 2.577694 17 C 2.864402 2.522304 3.212877 3.720815 3.668339 18 H 4.043479 4.453842 4.031268 2.999049 2.447594 19 H 3.586894 2.572521 2.825273 3.769798 4.343863 20 C 2.941920 2.753704 4.374828 5.062469 4.545290 21 O 3.456493 2.824242 4.925018 6.039288 5.677130 22 C 3.372257 4.308200 5.084165 4.575421 3.092365 23 O 4.149886 5.415881 6.113193 5.236023 3.266156 11 12 13 14 15 11 H 0.000000 12 H 2.908508 0.000000 13 H 2.284103 1.811727 0.000000 14 H 1.797414 2.268214 2.900413 0.000000 15 O 2.901303 4.335738 2.664265 4.482153 0.000000 16 C 2.840757 4.248576 3.360938 3.878293 2.364547 17 C 3.456329 3.902924 2.961695 4.312389 2.357750 18 H 3.551853 5.069576 4.389396 4.401722 3.336572 19 H 4.469483 4.494149 3.798083 5.101309 3.340250 20 C 3.469938 3.948070 2.456828 4.650383 1.409699 21 O 4.342560 4.253949 2.759188 5.412437 2.239766 22 C 2.376408 4.465144 3.156446 3.962233 1.409268 23 O 2.528200 5.153135 3.900207 4.215643 2.223850 16 17 18 19 20 16 C 0.000000 17 C 1.412642 0.000000 18 H 1.093138 2.242282 0.000000 19 H 2.231368 1.093406 2.695941 0.000000 20 C 2.339021 1.490253 3.353623 2.255948 0.000000 21 O 3.549359 2.506929 4.547053 2.949400 1.222827 22 C 1.485629 2.322497 2.244786 3.341412 2.278457 23 O 2.497886 3.527807 2.934080 4.530178 3.397739 21 22 23 21 O 0.000000 22 C 3.409322 0.000000 23 O 4.431305 1.216475 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192780 -1.381723 0.269749 2 6 0 -2.217117 -0.903850 -0.573141 3 6 0 -2.364103 0.481950 -0.707570 4 6 0 -1.512580 1.300251 0.005120 5 6 0 -1.039180 0.888768 1.356038 6 6 0 -0.863398 -0.618167 1.510322 7 1 0 -0.899266 -2.448187 0.275457 8 1 0 -2.783414 -1.589197 -1.223150 9 1 0 -3.024793 0.903999 -1.476541 10 1 0 -1.467385 2.374722 -0.220196 11 1 0 -0.074869 1.408367 1.598983 12 1 0 -1.557817 -0.988956 2.315309 13 1 0 0.188193 -0.846236 1.853319 14 1 0 -1.791950 1.257643 2.108505 15 8 0 2.094328 0.056985 0.225699 16 6 0 0.266723 0.698757 -1.130425 17 6 0 0.305371 -0.713092 -1.103060 18 1 0 -0.093529 1.323653 -1.951811 19 1 0 -0.049264 -1.371441 -1.900773 20 6 0 1.451754 -1.109241 -0.237194 21 8 0 1.908984 -2.173932 0.153548 22 6 0 1.379418 1.167898 -0.265029 23 8 0 1.780369 2.255237 0.104760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198498 0.8912426 0.6822581 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2771373276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999179 0.029838 -0.002917 -0.027236 Ang= 4.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.486528641201E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 -0.006756309 -0.011828458 0.000485584 2 6 0.004081191 0.009567047 0.001004268 3 6 0.012319288 -0.010506614 0.006191202 4 6 -0.004688199 0.014171464 -0.004881343 5 6 0.001182895 0.000988415 0.000671456 6 6 -0.000544044 -0.001754930 -0.002228630 7 1 -0.002912879 -0.002059015 0.000750898 8 1 -0.000153469 0.002043554 -0.001061486 9 1 0.000628458 -0.001939641 0.000656520 10 1 -0.002592808 0.001334696 -0.001251710 11 1 -0.001011785 0.001490790 -0.000211558 12 1 0.000278608 0.000854114 -0.000434919 13 1 -0.000897094 -0.003529473 0.001603259 14 1 0.000706669 -0.000528253 0.000015782 15 8 0.003585315 -0.000115273 0.003131536 16 6 0.002929585 -0.001083916 0.001319306 17 6 -0.000181868 0.001661794 -0.000144129 18 1 0.000814298 0.000265732 0.000821893 19 1 0.000313970 0.000822271 0.000355313 20 6 0.001733005 0.001536250 -0.000818788 21 8 -0.004216558 -0.002223468 -0.002366338 22 6 0.003783345 -0.003762217 0.001540751 23 8 -0.008401617 0.004595131 -0.005148866 ------------------------------------------------------------------- Cartesian Forces: Max 0.014171464 RMS 0.004047117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015215287 RMS 0.002129181 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07147 0.00059 0.00427 0.01091 0.01931 Eigenvalues --- 0.01975 0.02063 0.02349 0.02523 0.02891 Eigenvalues --- 0.03081 0.03453 0.03632 0.03794 0.04120 Eigenvalues --- 0.04416 0.04835 0.05319 0.05885 0.06377 Eigenvalues --- 0.06771 0.07066 0.07496 0.07726 0.08115 Eigenvalues --- 0.08744 0.09900 0.10430 0.11060 0.11926 Eigenvalues --- 0.13152 0.14711 0.15689 0.16025 0.17100 Eigenvalues --- 0.18482 0.18967 0.21492 0.22911 0.25110 Eigenvalues --- 0.27110 0.28552 0.28693 0.31251 0.31311 Eigenvalues --- 0.31455 0.31571 0.32255 0.32738 0.32799 Eigenvalues --- 0.33029 0.33063 0.34097 0.34191 0.35830 Eigenvalues --- 0.36364 0.40391 0.42959 0.50476 0.53877 Eigenvalues --- 0.62150 0.98227 1.015821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D94 D7 1 0.49633 0.45427 0.22528 0.15923 0.14921 D1 R1 D87 R7 D80 1 -0.14919 -0.14803 -0.14573 -0.14315 -0.14208 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05950 -0.14803 -0.00011 -0.07147 2 R2 0.01672 -0.02328 -0.00034 0.00059 3 R3 0.00684 -0.00143 -0.00238 0.00427 4 R4 -0.19097 0.49633 0.00011 0.01091 5 R5 -0.03806 0.09189 -0.00030 0.01931 6 R6 -0.00366 -0.00162 0.00020 0.01975 7 R7 0.06748 -0.14315 0.00042 0.02063 8 R8 -0.00269 -0.00210 -0.00088 0.02349 9 R9 0.02020 -0.01101 0.00002 0.02523 10 R10 0.00906 -0.00090 0.00046 0.02891 11 R11 -0.20722 0.45427 -0.00017 0.03081 12 R12 0.00005 0.02893 -0.00057 0.03453 13 R13 -0.00095 -0.00349 0.00097 0.03632 14 R14 -0.00345 0.00472 0.00004 0.03794 15 R15 -0.00284 0.01198 0.00028 0.04120 16 R16 -0.01331 -0.01927 0.00010 0.04416 17 R17 0.39851 0.22528 0.00049 0.04835 18 R18 -0.00430 0.00888 0.00013 0.05319 19 R19 0.00156 0.02794 -0.00081 0.05885 20 R20 0.06487 -0.13074 -0.00020 0.06377 21 R21 0.01391 -0.01170 0.00052 0.06771 22 R22 0.01460 0.03551 -0.00083 0.07066 23 R23 0.01381 -0.00960 -0.00105 0.07496 24 R24 0.01439 0.01537 -0.00014 0.07726 25 R25 -0.00028 0.02545 0.00003 0.08115 26 R26 0.00163 0.00782 -0.00053 0.08744 27 A1 -0.05249 0.02668 -0.00047 0.09900 28 A2 -0.01092 0.01250 0.00027 0.10430 29 A3 0.08417 -0.09569 -0.00122 0.11060 30 A4 -0.00152 0.03131 0.00153 0.11926 31 A5 0.05799 -0.04285 0.00004 0.13152 32 A6 0.01886 -0.03721 0.00272 0.14711 33 A7 -0.01745 0.03885 0.00176 0.15689 34 A8 -0.00968 -0.01052 0.00118 0.16025 35 A9 0.03242 -0.02609 0.00004 0.17100 36 A10 -0.01824 0.02470 -0.00566 0.18482 37 A11 0.02844 -0.02407 -0.00022 0.18967 38 A12 -0.00580 -0.00049 -0.00116 0.21492 39 A13 -0.04826 0.01744 0.00214 0.22911 40 A14 -0.01607 0.00592 -0.00110 0.25110 41 A15 0.08585 -0.06998 0.00064 0.27110 42 A16 -0.00317 0.02528 -0.00210 0.28552 43 A17 0.05472 -0.02002 -0.00071 0.28693 44 A18 0.03633 -0.03786 0.00122 0.31251 45 A19 -0.01906 0.01514 -0.00151 0.31311 46 A20 -0.00323 0.00499 0.00011 0.31455 47 A21 0.00885 -0.01054 -0.00139 0.31571 48 A22 0.00633 0.00390 0.00182 0.32255 49 A23 0.00330 -0.01006 -0.00013 0.32738 50 A24 0.00552 -0.00523 0.00369 0.32799 51 A25 -0.01064 0.01860 -0.00121 0.33029 52 A26 -0.00021 -0.01860 -0.00006 0.33063 53 A27 -0.00549 -0.00055 -0.00190 0.34097 54 A28 0.00442 -0.01918 0.00053 0.34191 55 A29 0.00766 0.01657 -0.00064 0.35830 56 A30 0.00510 0.00069 -0.00905 0.36364 57 A31 -0.04530 0.03633 -0.02077 0.40391 58 A32 0.00593 -0.00349 0.00277 0.42959 59 A33 0.00395 -0.02190 -0.00243 0.50476 60 A34 0.09189 -0.06490 0.00259 0.53877 61 A35 0.09197 -0.02463 -0.00293 0.62150 62 A36 -0.05492 0.03004 0.01207 0.98227 63 A37 -0.01004 0.01954 -0.00016 1.01582 64 A38 -0.03244 0.00901 0.000001000.00000 65 A39 -0.00234 0.00655 0.000001000.00000 66 A40 0.07920 -0.09221 0.000001000.00000 67 A41 0.12008 -0.05011 0.000001000.00000 68 A42 -0.05244 0.03130 0.000001000.00000 69 A43 -0.01458 0.03265 0.000001000.00000 70 A44 -0.02956 0.00519 0.000001000.00000 71 A45 0.11512 -0.02070 0.000001000.00000 72 A46 -0.11787 0.00650 0.000001000.00000 73 A47 0.03750 -0.00628 0.000001000.00000 74 A48 0.01140 -0.02046 0.000001000.00000 75 A49 -0.00519 -0.00159 0.000001000.00000 76 A50 -0.00586 0.02165 0.000001000.00000 77 A51 0.00707 -0.02690 0.000001000.00000 78 A52 -0.00156 0.01690 0.000001000.00000 79 A53 -0.00532 0.01012 0.000001000.00000 80 D1 0.13992 -0.14919 0.000001000.00000 81 D2 0.18039 -0.13566 0.000001000.00000 82 D3 -0.04020 0.05307 0.000001000.00000 83 D4 0.00027 0.06660 0.000001000.00000 84 D5 0.03323 -0.04898 0.000001000.00000 85 D6 0.07370 -0.03545 0.000001000.00000 86 D7 -0.16275 0.14921 0.000001000.00000 87 D8 -0.16378 0.12399 0.000001000.00000 88 D9 -0.16069 0.11392 0.000001000.00000 89 D10 0.00806 -0.03683 0.000001000.00000 90 D11 0.00703 -0.06206 0.000001000.00000 91 D12 0.01011 -0.07212 0.000001000.00000 92 D13 -0.04503 0.01887 0.000001000.00000 93 D14 -0.04606 -0.00636 0.000001000.00000 94 D15 -0.04298 -0.01642 0.000001000.00000 95 D16 -0.03611 0.01871 0.000001000.00000 96 D17 -0.01365 0.02403 0.000001000.00000 97 D18 -0.00757 0.03636 0.000001000.00000 98 D19 -0.01325 0.02340 0.000001000.00000 99 D20 0.00921 0.02872 0.000001000.00000 100 D21 0.01529 0.04105 0.000001000.00000 101 D22 -0.03245 0.01310 0.000001000.00000 102 D23 -0.00999 0.01841 0.000001000.00000 103 D24 -0.00392 0.03075 0.000001000.00000 104 D25 0.02332 0.02018 0.000001000.00000 105 D26 0.05199 0.02124 0.000001000.00000 106 D27 -0.01289 0.00532 0.000001000.00000 107 D28 0.01577 0.00638 0.000001000.00000 108 D29 -0.16143 0.10933 0.000001000.00000 109 D30 0.03653 -0.03837 0.000001000.00000 110 D31 -0.05457 0.04686 0.000001000.00000 111 D32 -0.19343 0.11066 0.000001000.00000 112 D33 0.00453 -0.03704 0.000001000.00000 113 D34 -0.08658 0.04819 0.000001000.00000 114 D35 0.12590 -0.10773 0.000001000.00000 115 D36 0.11792 -0.08783 0.000001000.00000 116 D37 0.12766 -0.09723 0.000001000.00000 117 D38 -0.06737 0.03061 0.000001000.00000 118 D39 -0.07535 0.05051 0.000001000.00000 119 D40 -0.06561 0.04111 0.000001000.00000 120 D41 0.00266 -0.01711 0.000001000.00000 121 D42 -0.00532 0.00278 0.000001000.00000 122 D43 0.00442 -0.00662 0.000001000.00000 123 D44 -0.00734 0.01688 0.000001000.00000 124 D45 -0.03266 0.02194 0.000001000.00000 125 D46 -0.03549 0.01334 0.000001000.00000 126 D47 -0.03024 0.01721 0.000001000.00000 127 D48 -0.05556 0.02227 0.000001000.00000 128 D49 -0.05839 0.01367 0.000001000.00000 129 D50 -0.01336 0.03044 0.000001000.00000 130 D51 -0.03868 0.03550 0.000001000.00000 131 D52 -0.04151 0.02690 0.000001000.00000 132 D53 0.03187 -0.02114 0.000001000.00000 133 D54 0.03585 0.00361 0.000001000.00000 134 D55 0.02280 0.00441 0.000001000.00000 135 D56 0.04498 -0.04155 0.000001000.00000 136 D57 0.04896 -0.01679 0.000001000.00000 137 D58 0.03591 -0.01599 0.000001000.00000 138 D59 0.03286 -0.03173 0.000001000.00000 139 D60 0.03683 -0.00697 0.000001000.00000 140 D61 0.02379 -0.00617 0.000001000.00000 141 D62 0.01812 0.05060 0.000001000.00000 142 D63 0.03017 0.01501 0.000001000.00000 143 D64 0.01790 0.02856 0.000001000.00000 144 D65 -0.06013 0.01980 0.000001000.00000 145 D66 -0.08900 0.04183 0.000001000.00000 146 D67 -0.07677 0.02017 0.000001000.00000 147 D68 0.09244 -0.02962 0.000001000.00000 148 D69 0.00431 -0.02710 0.000001000.00000 149 D70 -0.00877 -0.01236 0.000001000.00000 150 D71 -0.00498 0.02803 0.000001000.00000 151 D72 0.00858 0.03732 0.000001000.00000 152 D73 0.02605 -0.01222 0.000001000.00000 153 D74 0.10155 -0.11345 0.000001000.00000 154 D75 -0.10155 0.02861 0.000001000.00000 155 D76 -0.07435 0.07788 0.000001000.00000 156 D77 0.00116 -0.02335 0.000001000.00000 157 D78 -0.20194 0.11871 0.000001000.00000 158 D79 0.12684 -0.04085 0.000001000.00000 159 D80 0.20235 -0.14208 0.000001000.00000 160 D81 -0.00076 -0.00002 0.000001000.00000 161 D82 0.04171 -0.04422 0.000001000.00000 162 D83 0.02437 -0.05603 0.000001000.00000 163 D84 0.00335 -0.01702 0.000001000.00000 164 D85 -0.01399 -0.02883 0.000001000.00000 165 D86 0.19785 -0.13392 0.000001000.00000 166 D87 0.18051 -0.14573 0.000001000.00000 167 D88 -0.04017 0.02104 0.000001000.00000 168 D89 -0.02356 0.00180 0.000001000.00000 169 D90 0.08068 -0.00385 0.000001000.00000 170 D91 -0.00198 0.01648 0.000001000.00000 171 D92 0.01464 -0.00277 0.000001000.00000 172 D93 -0.11951 0.13890 0.000001000.00000 173 D94 -0.20217 0.15923 0.000001000.00000 174 D95 -0.18555 0.13998 0.000001000.00000 RFO step: Lambda0=1.547943202D-07 Lambda=-2.86902277D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03198273 RMS(Int)= 0.00062804 Iteration 2 RMS(Cart)= 0.00070470 RMS(Int)= 0.00026382 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00026382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66451 -0.01333 0.00000 -0.03348 -0.03349 2.63101 R2 2.82230 -0.00038 0.00000 -0.00675 -0.00661 2.81569 R3 2.09029 -0.00296 0.00000 -0.00802 -0.00802 2.08227 R4 4.04248 0.00114 0.00000 0.03967 0.03906 4.08154 R5 2.64570 -0.00466 0.00000 -0.00712 -0.00708 2.63861 R6 2.08119 -0.00202 0.00000 -0.00444 -0.00444 2.07676 R7 2.60661 0.01522 0.00000 0.03501 0.03506 2.64168 R8 2.07522 0.00138 0.00000 0.00330 0.00330 2.07852 R9 2.81462 -0.00151 0.00000 -0.00082 -0.00063 2.81398 R10 2.07638 0.00278 0.00000 0.00750 0.00750 2.08387 R11 4.14758 -0.00068 0.00000 -0.02986 -0.02978 4.11780 R12 2.88179 -0.00188 0.00000 -0.00574 -0.00556 2.87623 R13 2.12029 0.00143 0.00000 0.00384 0.00384 2.12413 R14 2.12872 -0.00050 0.00000 -0.00121 -0.00121 2.12752 R15 2.12769 -0.00029 0.00000 -0.00113 -0.00113 2.12656 R16 2.13422 -0.00288 0.00000 -0.01088 -0.01044 2.12378 R17 4.64273 0.00002 0.00000 -0.07449 -0.07423 4.56850 R18 2.66395 -0.00146 0.00000 -0.00188 -0.00182 2.66213 R19 2.66313 0.00203 0.00000 0.00370 0.00382 2.66695 R20 2.66951 -0.00157 0.00000 -0.00409 -0.00442 2.66509 R21 2.06573 -0.00096 0.00000 -0.00136 -0.00136 2.06437 R22 2.80743 0.00156 0.00000 0.00635 0.00637 2.81380 R23 2.06624 -0.00049 0.00000 -0.00165 -0.00165 2.06458 R24 2.81617 -0.00181 0.00000 -0.00398 -0.00443 2.81174 R25 2.31081 -0.00516 0.00000 -0.00484 -0.00484 2.30597 R26 2.29880 0.01077 0.00000 0.00950 0.00950 2.30830 A1 2.07545 0.00194 0.00000 0.01397 0.01409 2.08954 A2 2.12072 -0.00243 0.00000 -0.01526 -0.01543 2.10529 A3 1.59001 0.00187 0.00000 0.01594 0.01620 1.60622 A4 2.01541 0.00016 0.00000 0.00301 0.00314 2.01856 A5 1.79139 -0.00133 0.00000 -0.03160 -0.03197 1.75942 A6 1.68991 0.00007 0.00000 0.00940 0.00960 1.69950 A7 2.05911 0.00194 0.00000 0.00007 -0.00008 2.05903 A8 2.11236 -0.00184 0.00000 -0.00442 -0.00436 2.10799 A9 2.10054 -0.00011 0.00000 0.00330 0.00333 2.10387 A10 2.06325 -0.00174 0.00000 -0.00008 -0.00015 2.06310 A11 2.10693 -0.00077 0.00000 -0.00789 -0.00789 2.09904 A12 2.10042 0.00251 0.00000 0.00877 0.00881 2.10923 A13 2.09549 -0.00189 0.00000 -0.00926 -0.00926 2.08623 A14 2.09390 0.00202 0.00000 0.00955 0.00951 2.10340 A15 1.64142 -0.00159 0.00000 -0.00900 -0.00880 1.63262 A16 2.02982 -0.00006 0.00000 -0.00459 -0.00460 2.02523 A17 1.70710 0.00159 0.00000 0.02014 0.01969 1.72679 A18 1.69971 -0.00010 0.00000 0.00071 0.00103 1.70073 A19 1.98384 -0.00285 0.00000 -0.00693 -0.00709 1.97675 A20 1.91943 0.00061 0.00000 0.00588 0.00594 1.92537 A21 1.87864 0.00133 0.00000 -0.00362 -0.00364 1.87500 A22 1.91415 0.00166 0.00000 0.00689 0.00685 1.92100 A23 1.91032 -0.00009 0.00000 -0.00449 -0.00439 1.90592 A24 1.85256 -0.00054 0.00000 0.00261 0.00261 1.85517 A25 1.97768 0.00252 0.00000 0.00770 0.00749 1.98516 A26 1.86449 -0.00107 0.00000 0.00578 0.00559 1.87009 A27 1.93305 0.00000 0.00000 -0.01000 -0.00950 1.92355 A28 1.90357 -0.00022 0.00000 0.00118 0.00135 1.90492 A29 1.91517 -0.00149 0.00000 -0.00091 -0.00137 1.91380 A30 1.86569 0.00016 0.00000 -0.00408 -0.00394 1.86175 A31 1.81530 0.00141 0.00000 0.05021 0.04999 1.86529 A32 1.88238 0.00030 0.00000 0.00232 0.00196 1.88434 A33 1.86091 -0.00010 0.00000 0.01054 0.00985 1.87076 A34 1.53572 0.00097 0.00000 0.01107 0.01158 1.54730 A35 1.79185 -0.00095 0.00000 -0.01677 -0.01669 1.77516 A36 2.20794 -0.00116 0.00000 -0.00858 -0.00858 2.19936 A37 1.85859 0.00163 0.00000 0.00732 0.00730 1.86589 A38 2.09903 -0.00059 0.00000 -0.00276 -0.00271 2.09632 A39 1.88143 -0.00017 0.00000 -0.00486 -0.00548 1.87594 A40 1.62367 -0.00100 0.00000 -0.03040 -0.02998 1.59370 A41 1.65367 0.00174 0.00000 0.04430 0.04403 1.69771 A42 2.18801 0.00066 0.00000 0.00625 0.00614 2.19415 A43 1.87337 -0.00066 0.00000 -0.00411 -0.00410 1.86927 A44 2.10986 -0.00018 0.00000 -0.00357 -0.00329 2.10657 A45 1.43686 0.00081 0.00000 0.02956 0.02983 1.46670 A46 1.64115 -0.00154 0.00000 -0.02197 -0.02290 1.61826 A47 1.58441 0.00086 0.00000 0.01035 0.01092 1.59533 A48 1.89812 0.00132 0.00000 0.00461 0.00455 1.90267 A49 2.03190 -0.00079 0.00000 -0.00361 -0.00361 2.02830 A50 2.35286 -0.00053 0.00000 -0.00065 -0.00069 2.35216 A51 1.91119 -0.00255 0.00000 -0.00840 -0.00868 1.90251 A52 2.01701 0.00201 0.00000 0.00833 0.00846 2.02547 A53 2.35491 0.00054 0.00000 0.00014 0.00027 2.35519 D1 0.61817 0.00015 0.00000 -0.01135 -0.01121 0.60696 D2 -2.68298 0.00008 0.00000 -0.01849 -0.01858 -2.70157 D3 -2.93887 -0.00070 0.00000 -0.00571 -0.00535 -2.94422 D4 0.04316 -0.00077 0.00000 -0.01285 -0.01272 0.03044 D5 -1.21630 0.00027 0.00000 0.01357 0.01394 -1.20236 D6 1.76573 0.00020 0.00000 0.00643 0.00657 1.77229 D7 -0.58439 -0.00155 0.00000 0.02201 0.02219 -0.56220 D8 1.51225 -0.00103 0.00000 0.03198 0.03227 1.54453 D9 -2.74528 -0.00146 0.00000 0.02520 0.02580 -2.71949 D10 2.94825 -0.00012 0.00000 0.02118 0.02113 2.96937 D11 -1.23830 0.00040 0.00000 0.03116 0.03120 -1.20709 D12 0.78735 -0.00003 0.00000 0.02437 0.02473 0.81208 D13 1.13330 0.00047 0.00000 0.02649 0.02637 1.15967 D14 -3.05324 0.00099 0.00000 0.03647 0.03645 -3.01680 D15 -1.02760 0.00057 0.00000 0.02968 0.02997 -0.99763 D16 1.16469 0.00182 0.00000 -0.04385 -0.04364 1.12106 D17 -1.08213 0.00160 0.00000 -0.03534 -0.03561 -1.11773 D18 3.08315 0.00172 0.00000 -0.03278 -0.03266 3.05049 D19 -0.92961 -0.00050 0.00000 -0.05784 -0.05744 -0.98705 D20 3.10676 -0.00071 0.00000 -0.04933 -0.04941 3.05735 D21 0.98885 -0.00059 0.00000 -0.04677 -0.04647 0.94238 D22 -2.99057 -0.00035 0.00000 -0.05594 -0.05560 -3.04617 D23 1.04580 -0.00056 0.00000 -0.04743 -0.04757 0.99823 D24 -1.07211 -0.00044 0.00000 -0.04488 -0.04463 -1.11674 D25 -0.01556 0.00003 0.00000 0.00112 0.00103 -0.01454 D26 2.95678 0.00021 0.00000 0.00730 0.00705 2.96383 D27 -2.99872 0.00026 0.00000 0.00894 0.00911 -2.98961 D28 -0.02637 0.00045 0.00000 0.01512 0.01513 -0.01124 D29 -0.59691 -0.00013 0.00000 -0.00189 -0.00194 -0.59885 D30 2.93506 -0.00028 0.00000 0.01167 0.01161 2.94667 D31 1.17355 0.00042 0.00000 0.01449 0.01404 1.18758 D32 2.71327 0.00002 0.00000 -0.00637 -0.00632 2.70696 D33 -0.03794 -0.00014 0.00000 0.00718 0.00723 -0.03071 D34 -1.79945 0.00056 0.00000 0.01001 0.00966 -1.78979 D35 0.57812 -0.00146 0.00000 0.01352 0.01359 0.59171 D36 2.73173 -0.00088 0.00000 0.02202 0.02195 2.75368 D37 -1.54058 -0.00047 0.00000 0.02619 0.02613 -1.51445 D38 -2.94003 -0.00084 0.00000 0.00357 0.00376 -2.93627 D39 -0.78641 -0.00026 0.00000 0.01207 0.01212 -0.77429 D40 1.22446 0.00015 0.00000 0.01624 0.01630 1.24076 D41 -1.15507 -0.00011 0.00000 0.01403 0.01430 -1.14077 D42 0.99854 0.00046 0.00000 0.02253 0.02265 1.02120 D43 3.00942 0.00088 0.00000 0.02670 0.02683 3.03625 D44 -0.91057 0.00203 0.00000 -0.04051 -0.04066 -0.95123 D45 1.31723 0.00112 0.00000 -0.04377 -0.04366 1.27357 D46 -2.86112 0.00066 0.00000 -0.04550 -0.04530 -2.90642 D47 1.20310 0.00003 0.00000 -0.04847 -0.04874 1.15436 D48 -2.85228 -0.00088 0.00000 -0.05173 -0.05175 -2.90403 D49 -0.74744 -0.00134 0.00000 -0.05346 -0.05339 -0.80083 D50 -3.02142 0.00029 0.00000 -0.04864 -0.04882 -3.07024 D51 -0.79361 -0.00062 0.00000 -0.05190 -0.05183 -0.84544 D52 1.31122 -0.00108 0.00000 -0.05363 -0.05347 1.25775 D53 0.00704 -0.00069 0.00000 -0.03104 -0.03119 -0.02415 D54 -2.06722 -0.00079 0.00000 -0.04398 -0.04399 -2.11121 D55 2.17768 0.00000 0.00000 -0.03923 -0.03925 2.13843 D56 -2.14946 -0.00071 0.00000 -0.03900 -0.03905 -2.18851 D57 2.05947 -0.00080 0.00000 -0.05194 -0.05185 2.00761 D58 0.02118 -0.00002 0.00000 -0.04718 -0.04711 -0.02593 D59 2.10796 -0.00095 0.00000 -0.04350 -0.04356 2.06440 D60 0.03370 -0.00104 0.00000 -0.05644 -0.05636 -0.02266 D61 -2.00459 -0.00026 0.00000 -0.05168 -0.05162 -2.05621 D62 0.62855 0.00115 0.00000 0.03589 0.03622 0.66476 D63 -1.56779 -0.00101 0.00000 0.03380 0.03436 -1.53343 D64 2.65345 -0.00004 0.00000 0.03521 0.03572 2.68917 D65 1.98775 0.00044 0.00000 -0.04651 -0.04716 1.94059 D66 0.09573 -0.00110 0.00000 -0.05463 -0.05484 0.04089 D67 -2.26104 -0.00052 0.00000 -0.05318 -0.05329 -2.31433 D68 -1.56225 0.00075 0.00000 -0.01949 -0.01882 -1.58108 D69 0.03771 -0.00078 0.00000 -0.03351 -0.03354 0.00417 D70 -3.08143 -0.00076 0.00000 -0.04666 -0.04650 -3.12792 D71 -0.04646 0.00090 0.00000 0.03584 0.03575 -0.01071 D72 3.08389 0.00098 0.00000 0.04127 0.04093 3.12482 D73 -0.15402 0.00208 0.00000 0.06009 0.06000 -0.09402 D74 1.71717 0.00095 0.00000 0.01854 0.01852 1.73570 D75 -1.91729 0.00045 0.00000 0.01405 0.01449 -1.90280 D76 -1.90114 0.00138 0.00000 0.04075 0.04065 -1.86049 D77 -0.02994 0.00025 0.00000 -0.00080 -0.00083 -0.03077 D78 2.61877 -0.00025 0.00000 -0.00530 -0.00486 2.61391 D79 1.74991 0.00164 0.00000 0.04870 0.04842 1.79834 D80 -2.66208 0.00051 0.00000 0.00715 0.00695 -2.65513 D81 -0.01336 0.00002 0.00000 0.00265 0.00291 -0.01045 D82 1.98951 -0.00049 0.00000 -0.01632 -0.01725 1.97225 D83 -1.13776 -0.00059 0.00000 -0.02329 -0.02389 -1.16164 D84 0.03724 -0.00057 0.00000 -0.02374 -0.02385 0.01339 D85 -3.09003 -0.00067 0.00000 -0.03071 -0.03048 -3.12051 D86 -2.63324 -0.00007 0.00000 -0.01407 -0.01431 -2.64755 D87 0.52268 -0.00017 0.00000 -0.02104 -0.02094 0.50174 D88 -1.93992 0.00015 0.00000 0.00885 0.00925 -1.93067 D89 1.17333 0.00013 0.00000 0.02542 0.02560 1.19892 D90 1.43859 0.00085 0.00000 0.04298 0.04267 1.48125 D91 -0.01450 0.00046 0.00000 0.01894 0.01876 0.00426 D92 3.09875 0.00044 0.00000 0.03550 0.03510 3.13385 D93 -2.16935 0.00067 0.00000 0.04208 0.04210 -2.12725 D94 2.66075 0.00029 0.00000 0.01803 0.01819 2.67894 D95 -0.50919 0.00027 0.00000 0.03460 0.03453 -0.47465 Item Value Threshold Converged? Maximum Force 0.015215 0.000450 NO RMS Force 0.002129 0.000300 NO Maximum Displacement 0.117225 0.001800 NO RMS Displacement 0.031899 0.001200 NO Predicted change in Energy=-1.620277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635519 -4.517840 3.189282 2 6 0 -1.279473 -5.750818 3.248554 3 6 0 -2.593402 -5.826578 2.782199 4 6 0 -3.191745 -4.658822 2.300020 5 6 0 -2.855582 -3.349785 2.925180 6 6 0 -1.414330 -3.266434 3.407299 7 1 0 0.449149 -4.441928 3.367875 8 1 0 -0.723308 -6.664134 3.502075 9 1 0 -3.080731 -6.804296 2.654247 10 1 0 -4.150503 -4.703950 1.757084 11 1 0 -3.072638 -2.509152 2.211251 12 1 0 -1.406583 -3.059256 4.513362 13 1 0 -0.900047 -2.397958 2.913014 14 1 0 -3.547967 -3.206802 3.801341 15 8 0 -0.975510 -2.391302 0.245517 16 6 0 -1.886247 -4.547669 0.558881 17 6 0 -0.557823 -4.575774 1.031599 18 1 0 -2.432526 -5.389688 0.127652 19 1 0 0.092896 -5.453103 1.053546 20 6 0 0.008304 -3.215079 0.826933 21 8 0 1.085494 -2.689186 1.055295 22 6 0 -2.144628 -3.163273 0.075339 23 8 0 -3.105585 -2.582600 -0.405749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392273 0.000000 3 C 2.389942 1.396295 0.000000 4 C 2.710158 2.397698 1.397914 0.000000 5 C 2.522456 2.890268 2.494732 1.489097 0.000000 6 C 1.489999 2.493100 2.887092 2.514759 1.522036 7 H 1.101890 2.171534 3.393728 3.800455 3.508561 8 H 2.170743 1.098972 2.171860 3.399911 3.983003 9 H 3.390163 2.169688 1.099905 2.177351 3.472426 10 H 3.800124 3.400475 2.176170 1.102739 2.207947 11 H 3.306195 3.847055 3.400142 2.154796 1.124042 12 H 2.115466 2.976642 3.473261 3.262560 2.169407 13 H 2.154113 3.390903 3.826226 3.277064 2.174912 14 H 3.252045 3.453065 2.968682 2.118778 1.125833 15 O 3.647398 4.516300 4.566558 3.778138 3.410858 16 C 2.912769 3.008335 2.660605 2.179047 2.823811 17 C 2.159859 2.610823 2.961874 2.924608 3.219999 18 H 3.655535 3.346636 2.695064 2.414490 3.488029 19 H 2.442678 2.605780 3.216197 3.601867 4.076823 20 C 2.773515 3.735316 4.172753 3.807190 3.552834 21 O 3.295415 4.447138 5.134170 4.870685 4.411909 22 C 3.716034 4.184874 3.823831 2.877903 2.943100 23 O 4.771858 5.169741 4.576979 3.411643 3.427268 6 7 8 9 10 6 C 0.000000 7 H 2.203609 0.000000 8 H 3.468553 2.516121 0.000000 9 H 3.982517 4.306982 2.509164 0.000000 10 H 3.503755 4.880584 4.316594 2.522056 0.000000 11 H 2.180365 4.180476 4.944639 4.317936 2.487006 12 H 1.125326 2.582182 3.805879 4.503821 4.222698 13 H 1.123858 2.490993 4.310278 4.923226 4.149607 14 H 2.170537 4.205992 4.474529 3.804747 2.604513 15 O 3.309877 3.997979 5.378278 5.450545 4.208771 16 C 3.158758 3.654545 3.807131 3.302986 2.566509 17 C 2.844631 2.547566 3.239119 3.736892 3.667439 18 H 4.037452 4.438619 3.991538 2.967316 2.465102 19 H 3.548719 2.550590 2.850980 3.802614 4.366078 20 C 2.947001 2.855851 4.425791 5.075795 4.514155 21 O 3.480555 2.970701 5.005868 6.070272 5.653976 22 C 3.412614 4.382172 5.100853 4.558958 3.037349 23 O 4.226974 5.507583 6.132313 5.214107 3.204657 11 12 13 14 15 11 H 0.000000 12 H 2.894489 0.000000 13 H 2.285823 1.804164 0.000000 14 H 1.800289 2.261475 2.907720 0.000000 15 O 2.876794 4.341254 2.668572 4.463906 0.000000 16 C 2.879826 4.252454 3.337033 3.882369 2.361685 17 C 3.462196 3.891387 2.898228 4.299595 2.358878 18 H 3.612286 5.071284 4.365453 4.416468 3.335732 19 H 4.475236 4.466460 3.711802 5.084500 3.342009 20 C 3.450633 3.951701 2.417544 4.636188 1.408738 21 O 4.319572 4.278508 2.734649 5.410883 2.234326 22 C 2.418925 4.500175 3.191722 3.981752 1.411289 23 O 2.618238 5.226037 3.989070 4.276089 2.235612 16 17 18 19 20 16 C 0.000000 17 C 1.410306 0.000000 18 H 1.092418 2.234746 0.000000 19 H 2.231930 1.092531 2.690550 0.000000 20 C 2.331731 1.487911 3.342989 2.251058 0.000000 21 O 3.540004 2.502052 4.530971 2.936748 1.220266 22 C 1.489001 2.329708 2.245562 3.347645 2.280942 23 O 2.505751 3.539746 2.935518 4.538679 3.408201 21 22 23 21 O 0.000000 22 C 3.408630 0.000000 23 O 4.439724 1.221501 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283882 -1.364671 0.228832 2 6 0 -2.263279 -0.827514 -0.602233 3 6 0 -2.343073 0.562558 -0.706970 4 6 0 -1.448552 1.333928 0.040683 5 6 0 -1.017761 0.861149 1.385416 6 6 0 -0.908320 -0.653788 1.483301 7 1 0 -1.057239 -2.442743 0.205273 8 1 0 -2.846074 -1.472599 -1.274509 9 1 0 -2.983602 1.024975 -1.472270 10 1 0 -1.350734 2.416319 -0.146122 11 1 0 -0.040963 1.337695 1.672193 12 1 0 -1.598068 -1.022092 2.292596 13 1 0 0.133711 -0.938204 1.793682 14 1 0 -1.778275 1.226385 2.130884 15 8 0 2.088799 0.023832 0.253101 16 6 0 0.282925 0.690320 -1.115172 17 6 0 0.299011 -0.719696 -1.091565 18 1 0 -0.067754 1.314969 -1.939923 19 1 0 -0.063384 -1.375058 -1.887049 20 6 0 1.441198 -1.129884 -0.230733 21 8 0 1.902597 -2.199468 0.132791 22 6 0 1.408194 1.150684 -0.255543 23 8 0 1.840306 2.239615 0.090251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199771 0.8833790 0.6765920 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7076983378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.007788 0.001679 0.011107 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501063438848E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001655960 0.002265428 -0.000237680 2 6 -0.002503556 -0.002310756 0.000100577 3 6 -0.002331076 0.002179741 -0.001285853 4 6 0.001980996 -0.002699771 -0.000087206 5 6 0.000135430 -0.000605044 -0.000013413 6 6 -0.000222210 0.000465157 -0.000538327 7 1 0.000605713 -0.000086727 0.000275456 8 1 0.000120443 -0.000503241 -0.000191583 9 1 -0.000101292 0.000553359 -0.000103815 10 1 0.000539321 -0.000114549 0.000497091 11 1 -0.000096642 -0.000063149 0.000081737 12 1 0.000115770 0.000469539 0.000302239 13 1 0.000490566 0.000232176 0.000454412 14 1 -0.000143143 -0.000013919 0.000127988 15 8 -0.001405480 0.000050750 0.000144331 16 6 -0.000923864 -0.000339738 0.000137031 17 6 0.000174850 0.001055718 -0.000002847 18 1 -0.000066764 -0.000271313 0.000268811 19 1 0.000302823 0.000195499 0.000195836 20 6 -0.000649044 -0.000304844 -0.000347109 21 8 0.000871851 0.000332198 -0.000406536 22 6 -0.000751977 0.000736771 0.000282328 23 8 0.002201324 -0.001223283 0.000346532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002699771 RMS 0.000931224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003403794 RMS 0.000504611 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07156 -0.00046 0.00175 0.01088 0.01928 Eigenvalues --- 0.01974 0.02070 0.02348 0.02537 0.02898 Eigenvalues --- 0.03083 0.03461 0.03583 0.03800 0.04159 Eigenvalues --- 0.04380 0.04812 0.05326 0.05898 0.06446 Eigenvalues --- 0.06796 0.07009 0.07503 0.07683 0.07986 Eigenvalues --- 0.08676 0.09885 0.10370 0.11014 0.12055 Eigenvalues --- 0.13055 0.14745 0.15699 0.16020 0.17106 Eigenvalues --- 0.18646 0.19024 0.21510 0.22923 0.25111 Eigenvalues --- 0.27105 0.28552 0.28717 0.31237 0.31310 Eigenvalues --- 0.31444 0.31586 0.32281 0.32745 0.32834 Eigenvalues --- 0.33033 0.33063 0.34106 0.34192 0.35848 Eigenvalues --- 0.36528 0.41331 0.43027 0.50471 0.53908 Eigenvalues --- 0.62182 0.98403 1.015861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D94 D7 1 0.49404 0.45658 0.23197 0.15695 0.14908 D1 R1 D87 D80 R7 1 -0.14881 -0.14847 -0.14559 -0.14251 -0.14234 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 -0.14847 -0.00050 -0.07156 2 R2 0.01512 -0.02285 -0.00166 -0.00046 3 R3 0.00800 -0.00138 0.00009 0.00175 4 R4 -0.18929 0.49404 -0.00001 0.01088 5 R5 -0.03682 0.09207 -0.00007 0.01928 6 R6 -0.00290 -0.00162 0.00004 0.01974 7 R7 0.06058 -0.14234 -0.00003 0.02070 8 R8 -0.00317 -0.00208 -0.00003 0.02348 9 R9 0.02135 -0.01170 -0.00004 0.02537 10 R10 0.00773 -0.00092 -0.00004 0.02898 11 R11 -0.19572 0.45658 -0.00001 0.03083 12 R12 0.00174 0.02877 -0.00001 0.03461 13 R13 -0.00154 -0.00350 -0.00002 0.03583 14 R14 -0.00320 0.00474 0.00017 0.03800 15 R15 -0.00260 0.01206 0.00011 0.04159 16 R16 -0.01202 -0.01900 -0.00014 0.04380 17 R17 0.41566 0.23197 0.00019 0.04812 18 R18 -0.00454 0.00883 -0.00005 0.05326 19 R19 -0.00011 0.02827 0.00014 0.05898 20 R20 0.06529 -0.13110 0.00007 0.06446 21 R21 0.01389 -0.01176 -0.00001 0.06796 22 R22 0.01318 0.03564 0.00014 0.07009 23 R23 0.01385 -0.00957 0.00029 0.07503 24 R24 0.01689 0.01492 0.00000 0.07683 25 R25 0.00052 0.02543 -0.00011 0.07986 26 R26 0.00013 0.00789 -0.00009 0.08676 27 A1 -0.05320 0.02534 -0.00026 0.09885 28 A2 -0.00879 0.01401 0.00015 0.10370 29 A3 0.08152 -0.09754 -0.00030 0.11014 30 A4 -0.00150 0.03017 -0.00001 0.12055 31 A5 0.06129 -0.03974 -0.00062 0.13055 32 A6 0.01647 -0.03786 -0.00020 0.14745 33 A7 -0.01638 0.03728 -0.00028 0.15699 34 A8 -0.00915 -0.00964 -0.00010 0.16020 35 A9 0.03119 -0.02531 0.00006 0.17106 36 A10 -0.01832 0.02559 0.00133 0.18646 37 A11 0.02946 -0.02436 -0.00051 0.19024 38 A12 -0.00724 -0.00099 -0.00011 0.21510 39 A13 -0.04663 0.01797 0.00037 0.22923 40 A14 -0.01802 0.00565 0.00023 0.25111 41 A15 0.08677 -0.06825 -0.00003 0.27105 42 A16 -0.00362 0.02680 0.00033 0.28552 43 A17 0.05142 -0.02156 0.00050 0.28717 44 A18 0.03495 -0.03870 -0.00011 0.31237 45 A19 -0.01773 0.01406 0.00024 0.31310 46 A20 -0.00465 0.00475 0.00010 0.31444 47 A21 0.00990 -0.00962 0.00063 0.31586 48 A22 0.00567 0.00399 -0.00034 0.32281 49 A23 0.00349 -0.00952 0.00000 0.32745 50 A24 0.00493 -0.00548 -0.00081 0.32834 51 A25 -0.01096 0.01907 0.00027 0.33033 52 A26 -0.00158 -0.01975 -0.00002 0.33063 53 A27 -0.00669 0.00180 0.00041 0.34106 54 A28 0.00399 -0.01943 -0.00018 0.34192 55 A29 0.01024 0.01535 -0.00031 0.35848 56 A30 0.00589 0.00066 0.00183 0.36528 57 A31 -0.05612 0.03369 0.00489 0.41331 58 A32 0.00511 -0.00420 -0.00109 0.43027 59 A33 0.00085 -0.02261 -0.00019 0.50471 60 A34 0.09084 -0.06671 -0.00019 0.53908 61 A35 0.09357 -0.02255 -0.00007 0.62182 62 A36 -0.05412 0.03142 -0.00274 0.98403 63 A37 -0.01032 0.01897 -0.00036 1.01586 64 A38 -0.03279 0.00935 0.000001000.00000 65 A39 -0.00176 0.00773 0.000001000.00000 66 A40 0.08131 -0.09027 0.000001000.00000 67 A41 0.11381 -0.05353 0.000001000.00000 68 A42 -0.05145 0.03021 0.000001000.00000 69 A43 -0.01566 0.03300 0.000001000.00000 70 A44 -0.02888 0.00614 0.000001000.00000 71 A45 0.10847 -0.02104 0.000001000.00000 72 A46 -0.11417 0.00833 0.000001000.00000 73 A47 0.03726 -0.00816 0.000001000.00000 74 A48 0.01181 -0.02087 0.000001000.00000 75 A49 -0.00651 -0.00095 0.000001000.00000 76 A50 -0.00518 0.02164 0.000001000.00000 77 A51 0.00895 -0.02669 0.000001000.00000 78 A52 -0.00330 0.01669 0.000001000.00000 79 A53 -0.00556 0.01006 0.000001000.00000 80 D1 0.14043 -0.14881 0.000001000.00000 81 D2 0.18158 -0.13547 0.000001000.00000 82 D3 -0.03776 0.05275 0.000001000.00000 83 D4 0.00339 0.06608 0.000001000.00000 84 D5 0.02977 -0.04882 0.000001000.00000 85 D6 0.07092 -0.03548 0.000001000.00000 86 D7 -0.16696 0.14908 0.000001000.00000 87 D8 -0.16985 0.12277 0.000001000.00000 88 D9 -0.16722 0.11348 0.000001000.00000 89 D10 0.00359 -0.03920 0.000001000.00000 90 D11 0.00070 -0.06551 0.000001000.00000 91 D12 0.00333 -0.07480 0.000001000.00000 92 D13 -0.04808 0.01648 0.000001000.00000 93 D14 -0.05096 -0.00983 0.000001000.00000 94 D15 -0.04834 -0.01911 0.000001000.00000 95 D16 -0.02983 0.02057 0.000001000.00000 96 D17 -0.00763 0.02351 0.000001000.00000 97 D18 -0.00345 0.03757 0.000001000.00000 98 D19 -0.00437 0.02437 0.000001000.00000 99 D20 0.01782 0.02731 0.000001000.00000 100 D21 0.02201 0.04137 0.000001000.00000 101 D22 -0.02269 0.01340 0.000001000.00000 102 D23 -0.00049 0.01634 0.000001000.00000 103 D24 0.00369 0.03040 0.000001000.00000 104 D25 0.02482 0.01864 0.000001000.00000 105 D26 0.05073 0.02028 0.000001000.00000 106 D27 -0.01222 0.00379 0.000001000.00000 107 D28 0.01369 0.00543 0.000001000.00000 108 D29 -0.16016 0.10984 0.000001000.00000 109 D30 0.03343 -0.03860 0.000001000.00000 110 D31 -0.05753 0.04760 0.000001000.00000 111 D32 -0.18980 0.11045 0.000001000.00000 112 D33 0.00379 -0.03799 0.000001000.00000 113 D34 -0.08716 0.04821 0.000001000.00000 114 D35 0.12110 -0.10805 0.000001000.00000 115 D36 0.11196 -0.08883 0.000001000.00000 116 D37 0.12092 -0.09823 0.000001000.00000 117 D38 -0.06676 0.02926 0.000001000.00000 118 D39 -0.07590 0.04848 0.000001000.00000 119 D40 -0.06694 0.03908 0.000001000.00000 120 D41 -0.00009 -0.01934 0.000001000.00000 121 D42 -0.00923 -0.00013 0.000001000.00000 122 D43 -0.00027 -0.00953 0.000001000.00000 123 D44 -0.00135 0.01844 0.000001000.00000 124 D45 -0.02516 0.02248 0.000001000.00000 125 D46 -0.02933 0.01481 0.000001000.00000 126 D47 -0.02164 0.01834 0.000001000.00000 127 D48 -0.04545 0.02238 0.000001000.00000 128 D49 -0.04962 0.01471 0.000001000.00000 129 D50 -0.00486 0.03161 0.000001000.00000 130 D51 -0.02867 0.03565 0.000001000.00000 131 D52 -0.03283 0.02798 0.000001000.00000 132 D53 0.03700 -0.01964 0.000001000.00000 133 D54 0.04332 0.00674 0.000001000.00000 134 D55 0.02815 0.00837 0.000001000.00000 135 D56 0.05172 -0.03921 0.000001000.00000 136 D57 0.05803 -0.01283 0.000001000.00000 137 D58 0.04286 -0.01119 0.000001000.00000 138 D59 0.04051 -0.02934 0.000001000.00000 139 D60 0.04682 -0.00296 0.000001000.00000 140 D61 0.03165 -0.00132 0.000001000.00000 141 D62 0.01485 0.05001 0.000001000.00000 142 D63 0.02631 0.01339 0.000001000.00000 143 D64 0.01282 0.02795 0.000001000.00000 144 D65 -0.05313 0.01800 0.000001000.00000 145 D66 -0.07733 0.04007 0.000001000.00000 146 D67 -0.06617 0.01840 0.000001000.00000 147 D68 0.09533 -0.02872 0.000001000.00000 148 D69 0.01009 -0.02502 0.000001000.00000 149 D70 -0.00088 -0.00927 0.000001000.00000 150 D71 -0.01125 0.02538 0.000001000.00000 151 D72 0.00185 0.03513 0.000001000.00000 152 D73 0.01734 -0.01701 0.000001000.00000 153 D74 0.09791 -0.11558 0.000001000.00000 154 D75 -0.10315 0.02673 0.000001000.00000 155 D76 -0.07828 0.07468 0.000001000.00000 156 D77 0.00229 -0.02389 0.000001000.00000 157 D78 -0.19877 0.11842 0.000001000.00000 158 D79 0.11895 -0.04395 0.000001000.00000 159 D80 0.19952 -0.14251 0.000001000.00000 160 D81 -0.00154 -0.00020 0.000001000.00000 161 D82 0.04390 -0.04304 0.000001000.00000 162 D83 0.02725 -0.05540 0.000001000.00000 163 D84 0.00790 -0.01542 0.000001000.00000 164 D85 -0.00874 -0.02778 0.000001000.00000 165 D86 0.19928 -0.13324 0.000001000.00000 166 D87 0.18263 -0.14559 0.000001000.00000 167 D88 -0.04231 0.01909 0.000001000.00000 168 D89 -0.02842 -0.00107 0.000001000.00000 169 D90 0.07076 -0.00417 0.000001000.00000 170 D91 -0.00516 0.01556 0.000001000.00000 171 D92 0.00872 -0.00460 0.000001000.00000 172 D93 -0.12614 0.13722 0.000001000.00000 173 D94 -0.20206 0.15695 0.000001000.00000 174 D95 -0.18818 0.13679 0.000001000.00000 RFO step: Lambda0=3.439999568D-06 Lambda=-1.95187454D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.09254835 RMS(Int)= 0.00426131 Iteration 2 RMS(Cart)= 0.00496950 RMS(Int)= 0.00183114 Iteration 3 RMS(Cart)= 0.00000706 RMS(Int)= 0.00183113 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00183113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63101 0.00337 0.00000 0.02517 0.02493 2.65595 R2 2.81569 0.00016 0.00000 0.00179 0.00304 2.81873 R3 2.08227 0.00063 0.00000 0.00618 0.00618 2.08845 R4 4.08154 -0.00033 0.00000 0.09102 0.08787 4.16941 R5 2.63861 0.00019 0.00000 0.00549 0.00509 2.64370 R6 2.07676 0.00043 0.00000 0.00543 0.00543 2.08219 R7 2.64168 -0.00340 0.00000 -0.03864 -0.03879 2.60289 R8 2.07852 -0.00043 0.00000 -0.00519 -0.00519 2.07333 R9 2.81398 0.00015 0.00000 0.00604 0.00734 2.82132 R10 2.08387 -0.00071 0.00000 -0.00680 -0.00680 2.07708 R11 4.11780 -0.00070 0.00000 -0.06749 -0.06652 4.05128 R12 2.87623 0.00023 0.00000 0.00514 0.00566 2.88190 R13 2.12413 -0.00008 0.00000 -0.00171 -0.00171 2.12242 R14 2.12752 0.00019 0.00000 0.00306 0.00306 2.13057 R15 2.12656 0.00038 0.00000 0.00521 0.00521 2.13177 R16 2.12378 0.00024 0.00000 0.00480 0.00734 2.13112 R17 4.56850 0.00033 0.00000 -0.14276 -0.14170 4.42679 R18 2.66213 0.00019 0.00000 0.00648 0.00711 2.66924 R19 2.66695 -0.00084 0.00000 -0.01085 -0.00999 2.65696 R20 2.66509 0.00008 0.00000 -0.00068 -0.00176 2.66333 R21 2.06437 0.00014 0.00000 0.00337 0.00337 2.06774 R22 2.81380 -0.00068 0.00000 -0.00220 -0.00233 2.81148 R23 2.06458 0.00003 0.00000 -0.00087 -0.00087 2.06371 R24 2.81174 0.00014 0.00000 -0.00009 -0.00304 2.80870 R25 2.30597 0.00084 0.00000 0.00334 0.00334 2.30931 R26 2.30830 -0.00245 0.00000 -0.00939 -0.00939 2.29892 A1 2.08954 -0.00048 0.00000 0.01036 0.01075 2.10030 A2 2.10529 0.00054 0.00000 -0.00272 -0.00382 2.10147 A3 1.60622 -0.00026 0.00000 0.01930 0.01958 1.62580 A4 2.01856 0.00000 0.00000 0.00359 0.00430 2.02286 A5 1.75942 0.00005 0.00000 -0.06837 -0.07164 1.68778 A6 1.69950 0.00007 0.00000 0.01937 0.02115 1.72066 A7 2.05903 -0.00049 0.00000 0.01089 0.01026 2.06929 A8 2.10799 0.00044 0.00000 -0.00027 -0.00007 2.10793 A9 2.10387 0.00003 0.00000 -0.01292 -0.01287 2.09100 A10 2.06310 0.00052 0.00000 -0.00722 -0.00773 2.05537 A11 2.09904 0.00012 0.00000 0.01093 0.01087 2.10991 A12 2.10923 -0.00064 0.00000 -0.00548 -0.00514 2.10409 A13 2.08623 0.00051 0.00000 -0.00131 -0.00069 2.08554 A14 2.10340 -0.00059 0.00000 -0.00936 -0.00985 2.09355 A15 1.63262 0.00038 0.00000 -0.01370 -0.01360 1.61902 A16 2.02523 0.00001 0.00000 -0.00197 -0.00243 2.02279 A17 1.72679 -0.00029 0.00000 0.04842 0.04478 1.77157 A18 1.70073 0.00007 0.00000 -0.00161 0.00109 1.70183 A19 1.97675 0.00054 0.00000 0.01302 0.01168 1.98843 A20 1.92537 -0.00014 0.00000 -0.00308 -0.00275 1.92263 A21 1.87500 -0.00025 0.00000 -0.01156 -0.01107 1.86393 A22 1.92100 -0.00024 0.00000 -0.00124 -0.00206 1.91893 A23 1.90592 0.00000 0.00000 -0.00335 -0.00166 1.90427 A24 1.85517 0.00006 0.00000 0.00553 0.00530 1.86047 A25 1.98516 -0.00059 0.00000 -0.01425 -0.01563 1.96953 A26 1.87009 0.00030 0.00000 0.01534 0.01467 1.88476 A27 1.92355 0.00013 0.00000 -0.00072 0.00212 1.92567 A28 1.90492 0.00010 0.00000 0.00502 0.00727 1.91218 A29 1.91380 0.00028 0.00000 0.01534 0.01194 1.92574 A30 1.86175 -0.00020 0.00000 -0.02148 -0.02071 1.84103 A31 1.86529 -0.00018 0.00000 0.07569 0.07084 1.93613 A32 1.88434 -0.00018 0.00000 -0.00284 -0.00350 1.88084 A33 1.87076 0.00026 0.00000 0.02515 0.01924 1.89000 A34 1.54730 -0.00030 0.00000 0.02686 0.03007 1.57737 A35 1.77516 0.00022 0.00000 -0.05967 -0.05855 1.71661 A36 2.19936 0.00020 0.00000 -0.00176 -0.00190 2.19746 A37 1.86589 -0.00041 0.00000 -0.00200 -0.00190 1.86399 A38 2.09632 0.00016 0.00000 0.00447 0.00511 2.10144 A39 1.87594 -0.00014 0.00000 -0.01270 -0.01795 1.85800 A40 1.59370 0.00004 0.00000 -0.07443 -0.07103 1.52267 A41 1.69771 0.00016 0.00000 0.09554 0.09429 1.79200 A42 2.19415 -0.00015 0.00000 0.01168 0.01081 2.20496 A43 1.86927 0.00014 0.00000 -0.00041 0.00027 1.86954 A44 2.10657 -0.00001 0.00000 -0.00866 -0.00745 2.09912 A45 1.46670 -0.00010 0.00000 0.09532 0.09744 1.56414 A46 1.61826 -0.00002 0.00000 -0.02745 -0.03354 1.58472 A47 1.59533 0.00014 0.00000 -0.02167 -0.01824 1.57709 A48 1.90267 -0.00027 0.00000 -0.00051 -0.00107 1.90161 A49 2.02830 0.00011 0.00000 -0.00343 -0.00289 2.02540 A50 2.35216 0.00016 0.00000 0.00425 0.00385 2.35602 A51 1.90251 0.00072 0.00000 0.00638 0.00467 1.90718 A52 2.02547 -0.00052 0.00000 0.00015 0.00074 2.02621 A53 2.35519 -0.00020 0.00000 -0.00629 -0.00576 2.34942 D1 0.60696 -0.00007 0.00000 -0.04106 -0.04096 0.56600 D2 -2.70157 -0.00024 0.00000 -0.05780 -0.05938 -2.76094 D3 -2.94422 0.00011 0.00000 -0.00876 -0.00699 -2.95121 D4 0.03044 -0.00006 0.00000 -0.02550 -0.02541 0.00503 D5 -1.20236 0.00011 0.00000 0.02525 0.02911 -1.17325 D6 1.77229 -0.00006 0.00000 0.00851 0.01069 1.78298 D7 -0.56220 0.00044 0.00000 0.07515 0.07503 -0.48716 D8 1.54453 0.00041 0.00000 0.08328 0.08451 1.62903 D9 -2.71949 0.00041 0.00000 0.06598 0.06920 -2.65029 D10 2.96937 0.00014 0.00000 0.04594 0.04447 3.01385 D11 -1.20709 0.00012 0.00000 0.05406 0.05395 -1.15315 D12 0.81208 0.00011 0.00000 0.03677 0.03864 0.85071 D13 1.15967 0.00004 0.00000 0.05946 0.05728 1.21695 D14 -3.01680 0.00001 0.00000 0.06758 0.06675 -2.95005 D15 -0.99763 0.00001 0.00000 0.05029 0.05144 -0.94619 D16 1.12106 -0.00087 0.00000 -0.16635 -0.16426 0.95680 D17 -1.11773 -0.00069 0.00000 -0.14428 -0.14515 -1.26289 D18 3.05049 -0.00070 0.00000 -0.13331 -0.13204 2.91845 D19 -0.98705 -0.00032 0.00000 -0.17112 -0.16892 -1.15596 D20 3.05735 -0.00014 0.00000 -0.14905 -0.14981 2.90754 D21 0.94238 -0.00015 0.00000 -0.13808 -0.13670 0.80568 D22 -3.04617 -0.00035 0.00000 -0.16345 -0.16147 3.07555 D23 0.99823 -0.00017 0.00000 -0.14138 -0.14236 0.85586 D24 -1.11674 -0.00018 0.00000 -0.13041 -0.12925 -1.24599 D25 -0.01454 -0.00003 0.00000 0.01808 0.01742 0.00288 D26 2.96383 -0.00008 0.00000 0.00543 0.00372 2.96756 D27 -2.98961 0.00010 0.00000 0.03352 0.03440 -2.95520 D28 -0.01124 0.00005 0.00000 0.02088 0.02071 0.00947 D29 -0.59885 -0.00004 0.00000 -0.01854 -0.01853 -0.61738 D30 2.94667 0.00015 0.00000 0.01756 0.01688 2.96354 D31 1.18758 -0.00006 0.00000 0.02947 0.02542 1.21301 D32 2.70696 -0.00007 0.00000 -0.00741 -0.00644 2.70051 D33 -0.03071 0.00012 0.00000 0.02869 0.02896 -0.00175 D34 -1.78979 -0.00009 0.00000 0.04060 0.03750 -1.75229 D35 0.59171 0.00042 0.00000 0.05260 0.05398 0.64568 D36 2.75368 0.00040 0.00000 0.05817 0.05776 2.81144 D37 -1.51445 0.00026 0.00000 0.05666 0.05648 -1.45797 D38 -2.93627 0.00010 0.00000 0.01639 0.01826 -2.91800 D39 -0.77429 0.00007 0.00000 0.02196 0.02205 -0.75224 D40 1.24076 -0.00007 0.00000 0.02045 0.02077 1.26153 D41 -1.14077 0.00002 0.00000 0.04001 0.04318 -1.09759 D42 1.02120 0.00000 0.00000 0.04558 0.04697 1.06817 D43 3.03625 -0.00015 0.00000 0.04407 0.04569 3.08195 D44 -0.95123 -0.00074 0.00000 -0.15972 -0.16054 -1.11177 D45 1.27357 -0.00059 0.00000 -0.14639 -0.14602 1.12755 D46 -2.90642 -0.00047 0.00000 -0.14137 -0.14033 -3.04675 D47 1.15436 -0.00018 0.00000 -0.15607 -0.15688 0.99748 D48 -2.90403 -0.00003 0.00000 -0.14274 -0.14236 -3.04639 D49 -0.80083 0.00009 0.00000 -0.13773 -0.13667 -0.93751 D50 -3.07024 -0.00022 0.00000 -0.14731 -0.14813 3.06482 D51 -0.84544 -0.00007 0.00000 -0.13398 -0.13360 -0.97904 D52 1.25775 0.00005 0.00000 -0.12897 -0.12792 1.12984 D53 -0.02415 0.00007 0.00000 -0.06672 -0.06759 -0.09174 D54 -2.11121 0.00000 0.00000 -0.08050 -0.08109 -2.19230 D55 2.13843 0.00002 0.00000 -0.06620 -0.06708 2.07135 D56 -2.18851 0.00004 0.00000 -0.07125 -0.07098 -2.25949 D57 2.00761 -0.00003 0.00000 -0.08502 -0.08447 1.92314 D58 -0.02593 -0.00001 0.00000 -0.07072 -0.07046 -0.09639 D59 2.06440 0.00010 0.00000 -0.07528 -0.07524 1.98916 D60 -0.02266 0.00004 0.00000 -0.08905 -0.08873 -0.11139 D61 -2.05621 0.00006 0.00000 -0.07475 -0.07473 -2.13093 D62 0.66476 -0.00002 0.00000 0.10392 0.10561 0.77037 D63 -1.53343 0.00045 0.00000 0.11172 0.11560 -1.41783 D64 2.68917 0.00029 0.00000 0.10976 0.11251 2.80168 D65 1.94059 -0.00040 0.00000 -0.15658 -0.15815 1.78243 D66 0.04089 -0.00013 0.00000 -0.16003 -0.16001 -0.11912 D67 -2.31433 -0.00030 0.00000 -0.16006 -0.16105 -2.47538 D68 -1.58108 -0.00013 0.00000 -0.06103 -0.05498 -1.63606 D69 0.00417 -0.00016 0.00000 -0.05744 -0.05700 -0.05283 D70 -3.12792 -0.00023 0.00000 -0.08433 -0.08268 3.07258 D71 -0.01071 0.00012 0.00000 0.06309 0.06343 0.05272 D72 3.12482 0.00037 0.00000 0.09636 0.09473 -3.06364 D73 -0.09402 -0.00006 0.00000 0.16847 0.16766 0.07364 D74 1.73570 -0.00020 0.00000 0.06460 0.06434 1.80004 D75 -1.90280 -0.00023 0.00000 0.06665 0.06899 -1.83381 D76 -1.86049 0.00005 0.00000 0.11367 0.11289 -1.74760 D77 -0.03077 -0.00010 0.00000 0.00980 0.00957 -0.02120 D78 2.61391 -0.00013 0.00000 0.01185 0.01422 2.62813 D79 1.79834 0.00012 0.00000 0.11090 0.10873 1.90707 D80 -2.65513 -0.00002 0.00000 0.00702 0.00541 -2.64972 D81 -0.01045 -0.00005 0.00000 0.00907 0.01007 -0.00038 D82 1.97225 0.00019 0.00000 -0.04226 -0.04865 1.92360 D83 -1.16164 -0.00013 0.00000 -0.08454 -0.08819 -1.24983 D84 0.01339 -0.00004 0.00000 -0.04463 -0.04569 -0.03230 D85 -3.12051 -0.00036 0.00000 -0.08690 -0.08522 3.07746 D86 -2.64755 0.00001 0.00000 -0.04516 -0.04724 -2.69478 D87 0.50174 -0.00031 0.00000 -0.08743 -0.08677 0.41497 D88 -1.93067 0.00019 0.00000 0.00712 0.01030 -1.92036 D89 1.19892 0.00027 0.00000 0.04103 0.04287 1.24179 D90 1.48125 0.00001 0.00000 0.12089 0.12002 1.60127 D91 0.00426 0.00013 0.00000 0.02944 0.02847 0.03273 D92 3.13385 0.00021 0.00000 0.06335 0.06104 -3.08830 D93 -2.12725 -0.00006 0.00000 0.12961 0.13040 -1.99685 D94 2.67894 0.00005 0.00000 0.03817 0.03886 2.71780 D95 -0.47465 0.00013 0.00000 0.07208 0.07142 -0.40323 Item Value Threshold Converged? Maximum Force 0.003404 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.399233 0.001800 NO RMS Displacement 0.091945 0.001200 NO Predicted change in Energy=-1.777983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637207 -4.584705 3.255477 2 6 0 -1.352971 -5.794242 3.248994 3 6 0 -2.656329 -5.797448 2.740648 4 6 0 -3.164248 -4.606922 2.269621 5 6 0 -2.793035 -3.329796 2.947955 6 6 0 -1.350649 -3.288049 3.441422 7 1 0 0.445183 -4.576480 3.478507 8 1 0 -0.848943 -6.748806 3.469973 9 1 0 -3.190444 -6.739760 2.565921 10 1 0 -4.111473 -4.596705 1.712150 11 1 0 -2.990528 -2.458443 2.267383 12 1 0 -1.334783 -3.036229 4.540924 13 1 0 -0.786586 -2.454062 2.933386 14 1 0 -3.487780 -3.214667 3.828422 15 8 0 -1.121424 -2.373864 0.227814 16 6 0 -1.844700 -4.592876 0.580046 17 6 0 -0.520521 -4.501009 1.053796 18 1 0 -2.324973 -5.494640 0.188339 19 1 0 0.203275 -5.316565 1.113805 20 6 0 -0.062179 -3.109348 0.804205 21 8 0 0.986420 -2.502996 0.965895 22 6 0 -2.201416 -3.253949 0.038299 23 8 0 -3.172994 -2.793865 -0.531187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405468 0.000000 3 C 2.410943 1.398988 0.000000 4 C 2.712626 2.376893 1.377388 0.000000 5 C 2.513356 2.870174 2.480115 1.492979 0.000000 6 C 1.491607 2.513570 2.914269 2.530155 1.525034 7 H 1.105160 2.183799 3.413880 3.806615 3.510236 8 H 2.184988 1.101848 2.168788 3.374781 3.967572 9 H 3.411563 2.176441 1.097160 2.153480 3.454235 10 H 3.801647 3.377175 2.148729 1.099143 2.206933 11 H 3.321963 3.843527 3.388897 2.155492 1.123137 12 H 2.129968 3.045660 3.551310 3.312526 2.179502 13 H 2.160022 3.402529 3.835533 3.275464 2.189282 14 H 3.214192 3.398139 2.923238 2.114924 1.127451 15 O 3.780083 4.569478 4.515661 3.650843 3.332755 16 C 2.935309 2.967888 2.603447 2.143844 2.846349 17 C 2.206359 2.680358 3.014614 2.911828 3.181807 18 H 3.617163 3.225237 2.591480 2.413330 3.538519 19 H 2.414288 2.684979 3.324936 3.630388 4.035992 20 C 2.918231 3.853802 4.207767 3.743395 3.478769 21 O 3.494548 4.638706 5.222335 4.832624 4.347003 22 C 3.816791 4.181089 3.738853 2.781435 2.970162 23 O 4.896544 5.157956 4.471393 3.336432 3.540624 6 7 8 9 10 6 C 0.000000 7 H 2.210530 0.000000 8 H 3.497050 2.528603 0.000000 9 H 4.008198 4.327860 2.509984 0.000000 10 H 3.510714 4.887079 4.285508 2.483929 0.000000 11 H 2.180783 4.213906 4.943665 4.296366 2.477290 12 H 1.128082 2.582514 3.894381 4.589144 4.259936 13 H 1.127742 2.513776 4.328584 4.927552 4.139711 14 H 2.173127 4.176741 4.425165 3.756141 2.603388 15 O 3.348964 4.227621 5.452152 5.367367 4.010570 16 C 3.183416 3.693902 3.740487 3.219291 2.533758 17 C 2.803773 2.611035 3.316378 3.798291 3.652057 18 H 4.049803 4.397953 3.810606 2.819975 2.513935 19 H 3.456495 2.489590 2.951272 3.956192 4.415118 20 C 2.940579 3.092214 4.579407 5.105837 4.408330 21 O 3.493771 3.302346 5.259835 6.160880 5.561387 22 C 3.508021 4.537466 5.081299 4.417910 2.872819 23 O 4.398497 5.687404 6.087039 5.016220 3.027133 11 12 13 14 15 11 H 0.000000 12 H 2.871291 0.000000 13 H 2.302376 1.795443 0.000000 14 H 1.804432 2.274839 2.945514 0.000000 15 O 2.767769 4.368886 2.727392 4.389871 0.000000 16 C 2.952259 4.286224 3.351469 3.892443 2.360341 17 C 3.427215 3.868936 2.791709 4.261202 2.359677 18 H 3.739503 5.096004 4.375733 4.449786 3.345046 19 H 4.438466 4.394394 3.533359 5.040933 3.346535 20 C 3.337633 3.948156 2.342559 4.570746 1.412502 21 O 4.184730 4.295713 2.648956 5.359011 2.237062 22 C 2.494863 4.590434 3.320104 4.002662 1.406005 23 O 2.824499 5.400376 4.220625 4.391167 2.227425 16 17 18 19 20 16 C 0.000000 17 C 1.409372 0.000000 18 H 1.094201 2.234360 0.000000 19 H 2.236701 1.092069 2.698192 0.000000 20 C 2.329911 1.486301 3.345018 2.244577 0.000000 21 O 3.540017 2.504127 4.529885 2.924272 1.222034 22 C 1.487771 2.326327 2.249106 3.345690 2.276808 23 O 2.497126 3.530173 2.920795 4.524291 3.399995 21 22 23 21 O 0.000000 22 C 3.403919 0.000000 23 O 4.430190 1.216534 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435522 -1.374106 0.075408 2 6 0 -2.341052 -0.629787 -0.700056 3 6 0 -2.286032 0.766659 -0.636212 4 6 0 -1.338329 1.334507 0.186349 5 6 0 -0.986694 0.665456 1.473870 6 6 0 -0.972246 -0.857508 1.395784 7 1 0 -1.327246 -2.462617 -0.082067 8 1 0 -2.958093 -1.118918 -1.470823 9 1 0 -2.857263 1.385590 -1.339333 10 1 0 -1.148555 2.416146 0.139914 11 1 0 0.004717 1.039444 1.846262 12 1 0 -1.647739 -1.282969 2.192817 13 1 0 0.057472 -1.252299 1.631630 14 1 0 -1.757656 0.988904 2.230274 15 8 0 2.068065 0.026393 0.304553 16 6 0 0.279610 0.711857 -1.074860 17 6 0 0.309540 -0.697084 -1.092675 18 1 0 -0.089492 1.356067 -1.878621 19 1 0 -0.046568 -1.341706 -1.899065 20 6 0 1.454063 -1.121080 -0.244509 21 8 0 1.961514 -2.193427 0.048637 22 6 0 1.408432 1.155052 -0.213000 23 8 0 1.872897 2.235603 0.097862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235893 0.8724455 0.6699412 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0885932596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999247 -0.037356 0.001493 0.010378 Ang= -4.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488603704784E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-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 -0.008061518 -0.010238990 0.000501256 2 6 0.010842527 0.010396624 0.000523362 3 6 0.010486331 -0.012403513 0.006395527 4 6 -0.008602799 0.016799796 -0.000908091 5 6 0.001132371 0.001246506 0.000091297 6 6 -0.000668034 -0.002508062 -0.000059693 7 1 -0.002784541 -0.000535120 -0.001154101 8 1 -0.000157421 0.002305576 0.000624416 9 1 0.000171711 -0.002701830 0.000392683 10 1 -0.002693262 0.001606826 -0.001888683 11 1 0.000483514 -0.000017964 -0.000444965 12 1 -0.000875220 -0.001343178 -0.001376491 13 1 -0.001558079 -0.001695972 0.001250106 14 1 0.000620789 0.000324066 -0.000657436 15 8 0.004228336 0.000271763 0.000531605 16 6 0.003997042 -0.000251259 -0.002035054 17 6 -0.000794754 -0.003672083 -0.000559694 18 1 0.000333121 0.000614029 0.000134796 19 1 -0.000103150 -0.000192975 -0.000063760 20 6 0.002076012 0.002547038 0.000599446 21 8 -0.003541038 -0.001646302 -0.000011451 22 6 0.003849872 -0.002515974 0.001356737 23 8 -0.008381810 0.003611001 -0.003241811 ------------------------------------------------------------------- Cartesian Forces: Max 0.016799796 RMS 0.004361631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017413032 RMS 0.002276251 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 26 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07260 0.00109 0.00376 0.01048 0.01233 Eigenvalues --- 0.01959 0.01986 0.02328 0.02512 0.02827 Eigenvalues --- 0.03090 0.03307 0.03437 0.03797 0.04206 Eigenvalues --- 0.04293 0.04725 0.05311 0.05874 0.06404 Eigenvalues --- 0.06823 0.06990 0.07495 0.07592 0.07742 Eigenvalues --- 0.08760 0.09895 0.10265 0.11037 0.12348 Eigenvalues --- 0.12716 0.14795 0.15660 0.15985 0.17145 Eigenvalues --- 0.18790 0.19332 0.21503 0.22963 0.25087 Eigenvalues --- 0.26932 0.28592 0.28905 0.31170 0.31308 Eigenvalues --- 0.31425 0.31628 0.32308 0.32758 0.32864 Eigenvalues --- 0.33041 0.33063 0.34114 0.34198 0.35878 Eigenvalues --- 0.36996 0.42944 0.43986 0.50465 0.53999 Eigenvalues --- 0.62248 0.98677 1.015941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D94 R1 1 0.49501 0.45870 0.22504 0.15796 -0.15781 D7 D87 D1 D80 D95 1 0.15458 -0.15395 -0.14907 -0.14481 0.13813 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05911 -0.15781 0.00245 -0.07260 2 R2 0.00780 -0.02182 -0.00017 0.00109 3 R3 0.00668 -0.00305 0.00185 0.00376 4 R4 -0.17076 0.49501 0.00046 0.01048 5 R5 -0.03643 0.09165 -0.00185 0.01233 6 R6 -0.00342 -0.00273 0.00004 0.01959 7 R7 0.06272 -0.12692 -0.00019 0.01986 8 R8 -0.00227 -0.00060 -0.00038 0.02328 9 R9 0.02197 -0.01373 -0.00024 0.02512 10 R10 0.00814 0.00137 0.00009 0.02827 11 R11 -0.15860 0.45870 -0.00004 0.03090 12 R12 0.00308 0.02582 0.00031 0.03307 13 R13 -0.00119 -0.00382 0.00021 0.03437 14 R14 -0.00338 0.00457 0.00004 0.03797 15 R15 -0.00304 0.01213 0.00020 0.04206 16 R16 -0.01219 -0.01825 -0.00024 0.04293 17 R17 0.45637 0.22504 -0.00057 0.04725 18 R18 -0.00645 0.00888 -0.00013 0.05311 19 R19 -0.00123 0.02763 -0.00076 0.05874 20 R20 0.06202 -0.13373 0.00009 0.06404 21 R21 0.01254 -0.01233 -0.00015 0.06823 22 R22 0.01223 0.03667 0.00047 0.06990 23 R23 0.01305 -0.00943 -0.00114 0.07495 24 R24 0.02089 0.01270 0.00011 0.07592 25 R25 0.00015 0.02417 -0.00068 0.07742 26 R26 0.00148 0.00981 0.00006 0.08760 27 A1 -0.04735 0.02504 0.00048 0.09895 28 A2 -0.00738 0.00932 -0.00035 0.10265 29 A3 0.07719 -0.09656 -0.00013 0.11037 30 A4 -0.00146 0.02687 0.00076 0.12348 31 A5 0.06741 -0.03912 0.00201 0.12716 32 A6 0.00827 -0.03161 -0.00001 0.14795 33 A7 -0.01648 0.03417 0.00139 0.15660 34 A8 -0.00864 -0.00962 0.00013 0.15985 35 A9 0.03119 -0.02222 0.00029 0.17145 36 A10 -0.01694 0.02594 0.00292 0.18790 37 A11 0.02716 -0.02615 0.00425 0.19332 38 A12 -0.00660 0.00052 -0.00007 0.21503 39 A13 -0.04727 0.01625 0.00000 0.22963 40 A14 -0.01663 0.00691 -0.00065 0.25087 41 A15 0.08854 -0.06820 0.00022 0.26932 42 A16 -0.00544 0.03060 -0.00171 0.28592 43 A17 0.04324 -0.01751 -0.00198 0.28905 44 A18 0.02980 -0.04092 0.00020 0.31170 45 A19 -0.01873 0.01014 -0.00053 0.31308 46 A20 -0.00417 0.00516 0.00010 0.31425 47 A21 0.01132 -0.00878 -0.00180 0.31628 48 A22 0.00688 0.00590 0.00033 0.32308 49 A23 0.00252 -0.00919 -0.00021 0.32758 50 A24 0.00377 -0.00491 0.00225 0.32864 51 A25 -0.00662 0.02107 -0.00117 0.33041 52 A26 -0.00352 -0.02099 -0.00013 0.33063 53 A27 -0.01523 0.01255 -0.00126 0.34114 54 A28 0.00059 -0.01878 0.00077 0.34198 55 A29 0.01694 0.01224 0.00029 0.35878 56 A30 0.00852 -0.00933 -0.00541 0.36996 57 A31 -0.06907 0.03109 -0.00709 0.42944 58 A32 0.00445 -0.00667 0.02477 0.43986 59 A33 -0.00372 -0.02417 -0.00075 0.50465 60 A34 0.08526 -0.06744 0.00228 0.53999 61 A35 0.09816 -0.02289 -0.00090 0.62248 62 A36 -0.05358 0.03413 0.01148 0.98677 63 A37 -0.00654 0.01881 0.00062 1.01594 64 A38 -0.03290 0.00772 0.000001000.00000 65 A39 -0.00107 0.01039 0.000001000.00000 66 A40 0.08268 -0.08993 0.000001000.00000 67 A41 0.10262 -0.05728 0.000001000.00000 68 A42 -0.04626 0.02800 0.000001000.00000 69 A43 -0.01985 0.03267 0.000001000.00000 70 A44 -0.02495 0.00759 0.000001000.00000 71 A45 0.09137 -0.02472 0.000001000.00000 72 A46 -0.11047 0.01433 0.000001000.00000 73 A47 0.04338 -0.00953 0.000001000.00000 74 A48 0.01442 -0.01958 0.000001000.00000 75 A49 -0.00966 -0.00165 0.000001000.00000 76 A50 -0.00491 0.02154 0.000001000.00000 77 A51 0.00874 -0.02695 0.000001000.00000 78 A52 -0.00415 0.01785 0.000001000.00000 79 A53 -0.00487 0.00872 0.000001000.00000 80 D1 0.14208 -0.14907 0.000001000.00000 81 D2 0.18267 -0.13701 0.000001000.00000 82 D3 -0.03148 0.04543 0.000001000.00000 83 D4 0.00911 0.05749 0.000001000.00000 84 D5 0.02408 -0.04900 0.000001000.00000 85 D6 0.06467 -0.03694 0.000001000.00000 86 D7 -0.17402 0.15458 0.000001000.00000 87 D8 -0.17992 0.12987 0.000001000.00000 88 D9 -0.17980 0.11368 0.000001000.00000 89 D10 -0.00729 -0.02790 0.000001000.00000 90 D11 -0.01319 -0.05261 0.000001000.00000 91 D12 -0.01307 -0.06879 0.000001000.00000 92 D13 -0.05176 0.02231 0.000001000.00000 93 D14 -0.05766 -0.00240 0.000001000.00000 94 D15 -0.05754 -0.01858 0.000001000.00000 95 D16 -0.00913 0.01879 0.000001000.00000 96 D17 0.01224 0.01759 0.000001000.00000 97 D18 0.01084 0.03507 0.000001000.00000 98 D19 0.01672 0.01507 0.000001000.00000 99 D20 0.03809 0.01388 0.000001000.00000 100 D21 0.03669 0.03135 0.000001000.00000 101 D22 0.00087 0.00305 0.000001000.00000 102 D23 0.02223 0.00186 0.000001000.00000 103 D24 0.02084 0.01933 0.000001000.00000 104 D25 0.02734 0.01300 0.000001000.00000 105 D26 0.04947 0.01521 0.000001000.00000 106 D27 -0.00857 -0.00024 0.000001000.00000 107 D28 0.01356 0.00197 0.000001000.00000 108 D29 -0.15353 0.10935 0.000001000.00000 109 D30 0.02515 -0.03571 0.000001000.00000 110 D31 -0.05962 0.05140 0.000001000.00000 111 D32 -0.17917 0.10999 0.000001000.00000 112 D33 -0.00049 -0.03507 0.000001000.00000 113 D34 -0.08525 0.05205 0.000001000.00000 114 D35 0.10770 -0.10097 0.000001000.00000 115 D36 0.09960 -0.08158 0.000001000.00000 116 D37 0.10816 -0.08957 0.000001000.00000 117 D38 -0.06616 0.03277 0.000001000.00000 118 D39 -0.07426 0.05215 0.000001000.00000 119 D40 -0.06571 0.04416 0.000001000.00000 120 D41 -0.00948 -0.01419 0.000001000.00000 121 D42 -0.01758 0.00520 0.000001000.00000 122 D43 -0.00903 -0.00279 0.000001000.00000 123 D44 0.01939 0.01546 0.000001000.00000 124 D45 -0.00351 0.01730 0.000001000.00000 125 D46 -0.01264 0.01116 0.000001000.00000 126 D47 0.00166 0.01105 0.000001000.00000 127 D48 -0.02124 0.01289 0.000001000.00000 128 D49 -0.03037 0.00675 0.000001000.00000 129 D50 0.01621 0.02633 0.000001000.00000 130 D51 -0.00669 0.02817 0.000001000.00000 131 D52 -0.01582 0.02204 0.000001000.00000 132 D53 0.04950 -0.03365 0.000001000.00000 133 D54 0.05793 -0.00781 0.000001000.00000 134 D55 0.03757 0.00742 0.000001000.00000 135 D56 0.06349 -0.05260 0.000001000.00000 136 D57 0.07192 -0.02675 0.000001000.00000 137 D58 0.05156 -0.01153 0.000001000.00000 138 D59 0.05357 -0.04471 0.000001000.00000 139 D60 0.06199 -0.01887 0.000001000.00000 140 D61 0.04163 -0.00364 0.000001000.00000 141 D62 0.00660 0.04939 0.000001000.00000 142 D63 0.01390 0.00452 0.000001000.00000 143 D64 -0.00035 0.02578 0.000001000.00000 144 D65 -0.03297 0.01276 0.000001000.00000 145 D66 -0.04878 0.03268 0.000001000.00000 146 D67 -0.04247 0.01105 0.000001000.00000 147 D68 0.10389 -0.03443 0.000001000.00000 148 D69 0.01844 -0.02772 0.000001000.00000 149 D70 0.01090 -0.01175 0.000001000.00000 150 D71 -0.02076 0.02729 0.000001000.00000 151 D72 -0.01142 0.03987 0.000001000.00000 152 D73 -0.00281 -0.01941 0.000001000.00000 153 D74 0.08538 -0.11728 0.000001000.00000 154 D75 -0.10972 0.02698 0.000001000.00000 155 D76 -0.08594 0.07324 0.000001000.00000 156 D77 0.00224 -0.02463 0.000001000.00000 157 D78 -0.19286 0.11963 0.000001000.00000 158 D79 0.10357 -0.04695 0.000001000.00000 159 D80 0.19176 -0.14481 0.000001000.00000 160 D81 -0.00334 -0.00056 0.000001000.00000 161 D82 0.04719 -0.04645 0.000001000.00000 162 D83 0.03550 -0.06232 0.000001000.00000 163 D84 0.01523 -0.01677 0.000001000.00000 164 D85 0.00354 -0.03265 0.000001000.00000 165 D86 0.20009 -0.13807 0.000001000.00000 166 D87 0.18840 -0.15395 0.000001000.00000 167 D88 -0.04425 0.01862 0.000001000.00000 168 D89 -0.03468 -0.00121 0.000001000.00000 169 D90 0.04951 -0.00356 0.000001000.00000 170 D91 -0.00936 0.01791 0.000001000.00000 171 D92 0.00020 -0.00192 0.000001000.00000 172 D93 -0.13872 0.13649 0.000001000.00000 173 D94 -0.19759 0.15796 0.000001000.00000 174 D95 -0.18803 0.13813 0.000001000.00000 RFO step: Lambda0=8.252289639D-05 Lambda=-2.80564544D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02353946 RMS(Int)= 0.00035859 Iteration 2 RMS(Cart)= 0.00041264 RMS(Int)= 0.00015034 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65595 -0.01538 0.00000 -0.02671 -0.02675 2.62920 R2 2.81873 -0.00077 0.00000 -0.00528 -0.00504 2.81369 R3 2.08845 -0.00296 0.00000 -0.00704 -0.00704 2.08141 R4 4.16941 0.00157 0.00000 -0.03678 -0.03682 4.13259 R5 2.64370 -0.00094 0.00000 -0.00418 -0.00435 2.63935 R6 2.08219 -0.00194 0.00000 -0.00498 -0.00498 2.07721 R7 2.60289 0.01741 0.00000 0.04470 0.04457 2.64746 R8 2.07333 0.00217 0.00000 0.00545 0.00545 2.07878 R9 2.82132 -0.00230 0.00000 -0.00614 -0.00602 2.81530 R10 2.07708 0.00329 0.00000 0.00788 0.00788 2.08496 R11 4.05128 0.00240 0.00000 0.02542 0.02548 4.07676 R12 2.88190 -0.00229 0.00000 -0.01006 -0.00997 2.87192 R13 2.12242 0.00017 0.00000 0.00037 0.00037 2.12279 R14 2.13057 -0.00086 0.00000 -0.00215 -0.00215 2.12843 R15 2.13177 -0.00165 0.00000 -0.00268 -0.00268 2.12909 R16 2.13112 -0.00209 0.00000 -0.00525 -0.00489 2.12623 R17 4.42679 -0.00035 0.00000 0.10238 0.10231 4.52911 R18 2.66924 -0.00119 0.00000 -0.00291 -0.00290 2.66635 R19 2.65696 0.00223 0.00000 0.00278 0.00279 2.65975 R20 2.66333 -0.00087 0.00000 0.00012 0.00019 2.66352 R21 2.06774 -0.00070 0.00000 -0.00245 -0.00245 2.06529 R22 2.81148 0.00214 0.00000 0.00186 0.00185 2.81333 R23 2.06371 0.00007 0.00000 0.00094 0.00094 2.06465 R24 2.80870 0.00017 0.00000 0.00046 0.00006 2.80876 R25 2.30931 -0.00386 0.00000 -0.00404 -0.00404 2.30527 R26 2.29892 0.00958 0.00000 0.00789 0.00789 2.30681 A1 2.10030 0.00209 0.00000 -0.00338 -0.00370 2.09660 A2 2.10147 -0.00257 0.00000 -0.00990 -0.01008 2.09139 A3 1.62580 0.00161 0.00000 0.00781 0.00779 1.63359 A4 2.02286 0.00021 0.00000 0.00130 0.00118 2.02404 A5 1.68778 -0.00054 0.00000 0.02840 0.02826 1.71604 A6 1.72066 -0.00032 0.00000 -0.00317 -0.00305 1.71761 A7 2.06929 0.00217 0.00000 -0.00572 -0.00575 2.06354 A8 2.10793 -0.00217 0.00000 -0.00243 -0.00245 2.10548 A9 2.09100 0.00013 0.00000 0.00962 0.00965 2.10065 A10 2.05537 -0.00266 0.00000 -0.00016 -0.00028 2.05509 A11 2.10991 -0.00036 0.00000 -0.00725 -0.00721 2.10270 A12 2.10409 0.00300 0.00000 0.00815 0.00823 2.11232 A13 2.08554 -0.00241 0.00000 -0.00398 -0.00406 2.08148 A14 2.09355 0.00281 0.00000 0.01395 0.01391 2.10745 A15 1.61902 -0.00196 0.00000 -0.00335 -0.00333 1.61568 A16 2.02279 -0.00009 0.00000 -0.00320 -0.00322 2.01958 A17 1.77157 0.00155 0.00000 -0.00608 -0.00626 1.76532 A18 1.70183 -0.00016 0.00000 -0.00580 -0.00567 1.69616 A19 1.98843 -0.00216 0.00000 -0.00685 -0.00703 1.98140 A20 1.92263 0.00046 0.00000 0.00396 0.00406 1.92668 A21 1.86393 0.00107 0.00000 0.00203 0.00203 1.86596 A22 1.91893 0.00113 0.00000 0.00626 0.00620 1.92513 A23 1.90427 -0.00016 0.00000 -0.00402 -0.00385 1.90042 A24 1.86047 -0.00024 0.00000 -0.00136 -0.00138 1.85908 A25 1.96953 0.00295 0.00000 0.01066 0.01017 1.97970 A26 1.88476 -0.00118 0.00000 -0.00918 -0.00911 1.87565 A27 1.92567 -0.00035 0.00000 0.01332 0.01374 1.93941 A28 1.91218 -0.00064 0.00000 -0.00767 -0.00736 1.90482 A29 1.92574 -0.00149 0.00000 0.00047 0.00005 1.92579 A30 1.84103 0.00054 0.00000 -0.00941 -0.00954 1.83150 A31 1.93613 0.00121 0.00000 -0.06272 -0.06221 1.87392 A32 1.88084 0.00031 0.00000 0.00097 0.00083 1.88167 A33 1.89000 -0.00078 0.00000 -0.00770 -0.00782 1.88218 A34 1.57737 0.00136 0.00000 -0.00153 -0.00144 1.57593 A35 1.71661 -0.00152 0.00000 0.00103 0.00101 1.71761 A36 2.19746 -0.00075 0.00000 0.00111 0.00112 2.19858 A37 1.86399 0.00149 0.00000 0.00332 0.00325 1.86724 A38 2.10144 -0.00042 0.00000 -0.00016 -0.00013 2.10131 A39 1.85800 0.00025 0.00000 0.00723 0.00708 1.86508 A40 1.52267 -0.00043 0.00000 0.01988 0.02000 1.54267 A41 1.79200 0.00007 0.00000 -0.02645 -0.02663 1.76537 A42 2.20496 0.00105 0.00000 -0.00034 -0.00045 2.20451 A43 1.86954 -0.00093 0.00000 -0.00309 -0.00309 1.86645 A44 2.09912 0.00000 0.00000 0.00156 0.00169 2.10082 A45 1.56414 0.00046 0.00000 0.00143 0.00159 1.56573 A46 1.58472 -0.00078 0.00000 0.02157 0.02101 1.60573 A47 1.57709 0.00019 0.00000 -0.03094 -0.03064 1.54645 A48 1.90161 0.00123 0.00000 0.00333 0.00327 1.90488 A49 2.02540 -0.00078 0.00000 -0.00265 -0.00268 2.02273 A50 2.35602 -0.00044 0.00000 -0.00047 -0.00046 2.35556 A51 1.90718 -0.00208 0.00000 -0.00292 -0.00307 1.90411 A52 2.02621 0.00153 0.00000 0.00266 0.00269 2.02890 A53 2.34942 0.00057 0.00000 0.00063 0.00066 2.35008 D1 0.56600 0.00006 0.00000 0.02983 0.02959 0.59559 D2 -2.76094 0.00089 0.00000 0.03987 0.03963 -2.72131 D3 -2.95121 -0.00074 0.00000 -0.00685 -0.00686 -2.95807 D4 0.00503 0.00008 0.00000 0.00320 0.00318 0.00821 D5 -1.17325 -0.00060 0.00000 -0.00756 -0.00755 -1.18081 D6 1.78298 0.00023 0.00000 0.00248 0.00249 1.78548 D7 -0.48716 -0.00207 0.00000 -0.05682 -0.05695 -0.54412 D8 1.62903 -0.00182 0.00000 -0.06602 -0.06609 1.56295 D9 -2.65029 -0.00201 0.00000 -0.07530 -0.07536 -2.72565 D10 3.01385 -0.00070 0.00000 -0.01945 -0.01957 2.99428 D11 -1.15315 -0.00044 0.00000 -0.02866 -0.02870 -1.18185 D12 0.85071 -0.00064 0.00000 -0.03794 -0.03797 0.81274 D13 1.21695 -0.00010 0.00000 -0.03108 -0.03139 1.18556 D14 -2.95005 0.00015 0.00000 -0.04029 -0.04052 -2.99057 D15 -0.94619 -0.00004 0.00000 -0.04957 -0.04979 -0.99598 D16 0.95680 0.00335 0.00000 0.03393 0.03426 0.99105 D17 -1.26289 0.00235 0.00000 0.02647 0.02650 -1.23638 D18 2.91845 0.00244 0.00000 0.02226 0.02245 2.94090 D19 -1.15596 0.00102 0.00000 0.03220 0.03235 -1.12361 D20 2.90754 0.00002 0.00000 0.02474 0.02460 2.93214 D21 0.80568 0.00012 0.00000 0.02053 0.02055 0.82623 D22 3.07555 0.00100 0.00000 0.02495 0.02509 3.10064 D23 0.85586 0.00000 0.00000 0.01748 0.01734 0.87320 D24 -1.24599 0.00010 0.00000 0.01328 0.01329 -1.23270 D25 0.00288 0.00025 0.00000 -0.00554 -0.00565 -0.00276 D26 2.96756 0.00046 0.00000 0.00005 0.00000 2.96755 D27 -2.95520 -0.00031 0.00000 -0.01420 -0.01435 -2.96955 D28 0.00947 -0.00010 0.00000 -0.00861 -0.00871 0.00077 D29 -0.61738 0.00020 0.00000 0.00455 0.00467 -0.61271 D30 2.96354 -0.00056 0.00000 -0.01194 -0.01190 2.95164 D31 1.21301 0.00036 0.00000 -0.00534 -0.00538 1.20763 D32 2.70051 0.00035 0.00000 0.00061 0.00064 2.70115 D33 -0.00175 -0.00041 0.00000 -0.01588 -0.01593 -0.01768 D34 -1.75229 0.00051 0.00000 -0.00928 -0.00941 -1.76170 D35 0.64568 -0.00214 0.00000 -0.03251 -0.03229 0.61339 D36 2.81144 -0.00190 0.00000 -0.02621 -0.02616 2.78528 D37 -1.45797 -0.00136 0.00000 -0.02468 -0.02460 -1.48257 D38 -2.91800 -0.00067 0.00000 -0.01244 -0.01230 -2.93030 D39 -0.75224 -0.00042 0.00000 -0.00615 -0.00617 -0.75842 D40 1.26153 0.00012 0.00000 -0.00462 -0.00461 1.25692 D41 -1.09759 -0.00002 0.00000 -0.02361 -0.02334 -1.12094 D42 1.06817 0.00022 0.00000 -0.01731 -0.01722 1.05095 D43 3.08195 0.00076 0.00000 -0.01578 -0.01565 3.06629 D44 -1.11177 0.00260 0.00000 0.02989 0.02983 -1.08195 D45 1.12755 0.00216 0.00000 0.02837 0.02837 1.15592 D46 -3.04675 0.00182 0.00000 0.02804 0.02809 -3.01867 D47 0.99748 -0.00014 0.00000 0.02380 0.02368 1.02116 D48 -3.04639 -0.00059 0.00000 0.02228 0.02222 -3.02416 D49 -0.93751 -0.00092 0.00000 0.02194 0.02194 -0.91557 D50 3.06482 0.00012 0.00000 0.01709 0.01703 3.08184 D51 -0.97904 -0.00032 0.00000 0.01556 0.01557 -0.96347 D52 1.12984 -0.00066 0.00000 0.01523 0.01529 1.14512 D53 -0.09174 -0.00020 0.00000 0.04586 0.04574 -0.04600 D54 -2.19230 -0.00020 0.00000 0.05583 0.05578 -2.13652 D55 2.07135 0.00037 0.00000 0.07142 0.07149 2.14284 D56 -2.25949 -0.00009 0.00000 0.04079 0.04076 -2.21872 D57 1.92314 -0.00009 0.00000 0.05076 0.05080 1.97394 D58 -0.09639 0.00048 0.00000 0.06635 0.06651 -0.02988 D59 1.98916 -0.00035 0.00000 0.04120 0.04115 2.03031 D60 -0.11139 -0.00035 0.00000 0.05117 0.05118 -0.06021 D61 -2.13093 0.00022 0.00000 0.06676 0.06689 -2.06404 D62 0.77037 0.00081 0.00000 -0.00067 -0.00075 0.76962 D63 -1.41783 -0.00166 0.00000 -0.02427 -0.02405 -1.44188 D64 2.80168 -0.00044 0.00000 -0.01007 -0.01004 2.79164 D65 1.78243 0.00082 0.00000 0.01288 0.01275 1.79519 D66 -0.11912 -0.00041 0.00000 0.00958 0.00940 -0.10972 D67 -2.47538 0.00004 0.00000 0.01036 0.01039 -2.46498 D68 -1.63606 0.00087 0.00000 0.00451 0.00499 -1.63107 D69 -0.05283 0.00019 0.00000 0.02780 0.02778 -0.02505 D70 3.07258 0.00043 0.00000 0.03824 0.03827 3.11085 D71 0.05272 -0.00026 0.00000 -0.02451 -0.02439 0.02834 D72 -3.06364 -0.00091 0.00000 -0.03685 -0.03687 -3.10051 D73 0.07364 0.00123 0.00000 -0.02185 -0.02196 0.05168 D74 1.80004 0.00130 0.00000 0.00974 0.00978 1.80981 D75 -1.83381 0.00144 0.00000 0.00617 0.00632 -1.82749 D76 -1.74760 0.00045 0.00000 -0.01397 -0.01413 -1.76173 D77 -0.02120 0.00052 0.00000 0.01762 0.01761 -0.00360 D78 2.62813 0.00065 0.00000 0.01405 0.01415 2.64229 D79 1.90707 -0.00016 0.00000 -0.02238 -0.02261 1.88446 D80 -2.64972 -0.00009 0.00000 0.00922 0.00913 -2.64059 D81 -0.00038 0.00004 0.00000 0.00565 0.00568 0.00529 D82 1.92360 -0.00086 0.00000 0.00447 0.00420 1.92780 D83 -1.24983 -0.00003 0.00000 0.02006 0.01997 -1.22986 D84 -0.03230 0.00015 0.00000 0.01147 0.01136 -0.02094 D85 3.07746 0.00097 0.00000 0.02706 0.02713 3.10459 D86 -2.69478 -0.00026 0.00000 0.00326 0.00309 -2.69170 D87 0.41497 0.00056 0.00000 0.01885 0.01886 0.43383 D88 -1.92036 -0.00011 0.00000 -0.01650 -0.01649 -1.93685 D89 1.24179 -0.00041 0.00000 -0.02975 -0.02981 1.21198 D90 1.60127 0.00009 0.00000 -0.01182 -0.01177 1.58950 D91 0.03273 -0.00014 0.00000 -0.02078 -0.02079 0.01194 D92 -3.08830 -0.00044 0.00000 -0.03403 -0.03411 -3.12241 D93 -1.99685 0.00059 0.00000 -0.01566 -0.01559 -2.01243 D94 2.71780 0.00036 0.00000 -0.02462 -0.02461 2.69320 D95 -0.40323 0.00006 0.00000 -0.03787 -0.03793 -0.44116 Item Value Threshold Converged? Maximum Force 0.017413 0.000450 NO RMS Force 0.002276 0.000300 NO Maximum Displacement 0.091092 0.001800 NO RMS Displacement 0.023630 0.001200 NO Predicted change in Energy=-1.510191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637450 -4.576043 3.226437 2 6 0 -1.329646 -5.782731 3.249381 3 6 0 -2.636696 -5.804101 2.757558 4 6 0 -3.171146 -4.602993 2.273372 5 6 0 -2.797420 -3.321046 2.933997 6 6 0 -1.363894 -3.293657 3.437893 7 1 0 0.442545 -4.559793 3.442080 8 1 0 -0.810642 -6.721721 3.488547 9 1 0 -3.159955 -6.759668 2.605295 10 1 0 -4.121945 -4.593710 1.713736 11 1 0 -2.984176 -2.455518 2.242726 12 1 0 -1.365437 -3.084433 4.544958 13 1 0 -0.804979 -2.430902 2.980470 14 1 0 -3.494037 -3.188118 3.809005 15 8 0 -1.098337 -2.382688 0.221425 16 6 0 -1.852901 -4.591901 0.565693 17 6 0 -0.528541 -4.521794 1.042951 18 1 0 -2.346833 -5.483588 0.171525 19 1 0 0.187054 -5.346115 1.088938 20 6 0 -0.058470 -3.130607 0.813142 21 8 0 0.984304 -2.529259 1.011014 22 6 0 -2.195732 -3.243994 0.034663 23 8 0 -3.173971 -2.761047 -0.513009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391315 0.000000 3 C 2.392689 1.396685 0.000000 4 C 2.707153 2.394890 1.400976 0.000000 5 C 2.515156 2.883352 2.494499 1.489794 0.000000 6 C 1.488942 2.496438 2.895723 2.517267 1.519756 7 H 1.101434 2.161798 3.390959 3.798225 3.505712 8 H 2.168555 1.099212 2.170448 3.396710 3.977361 9 H 3.393680 2.172391 1.100042 2.182097 3.473269 10 H 3.798721 3.401310 2.181874 1.103312 2.205239 11 H 3.312315 3.849827 3.405701 2.155817 1.123331 12 H 2.119755 2.993428 3.493922 3.275167 2.168353 13 H 2.165686 3.403284 3.844912 3.288877 2.182736 14 H 3.228902 3.424878 2.946853 2.112889 1.126314 15 O 3.748776 4.558762 4.528199 3.665621 3.335483 16 C 2.925257 2.982290 2.624507 2.157327 2.848869 17 C 2.186874 2.664594 3.004747 2.916143 3.188364 18 H 3.616368 3.255357 2.621892 2.423366 3.537071 19 H 2.416966 2.675542 3.311738 3.637668 4.051202 20 C 2.872021 3.819020 4.192324 3.740180 3.469315 21 O 3.424546 4.577087 5.185234 4.812659 4.315812 22 C 3.793418 4.186848 3.763343 2.794661 2.962111 23 O 4.869457 5.166013 4.499495 3.340164 3.512442 6 7 8 9 10 6 C 0.000000 7 H 2.205979 0.000000 8 H 3.472791 2.499314 0.000000 9 H 3.991527 4.303216 2.510148 0.000000 10 H 3.502814 4.880871 4.317767 2.532129 0.000000 11 H 2.180874 4.196288 4.947404 4.322969 2.479156 12 H 1.126664 2.581052 3.828011 4.526582 4.229903 13 H 1.125152 2.510294 4.320799 4.942153 4.157478 14 H 2.164803 4.184831 4.448557 3.783716 2.600022 15 O 3.353513 4.181712 5.439123 5.393613 4.032099 16 C 3.189686 3.680177 3.763710 3.250782 2.542945 17 C 2.818135 2.588488 3.301545 3.791218 3.656183 18 H 4.053533 4.396653 3.859467 2.865795 2.514224 19 H 3.483621 2.494164 2.940376 3.936996 4.418593 20 C 2.935990 3.033959 4.540887 5.099128 4.411754 21 O 3.462381 3.213510 5.190061 6.132942 5.552437 22 C 3.503768 4.505809 5.093365 4.460699 2.889865 23 O 4.378319 5.653088 6.106121 5.070798 3.035738 11 12 13 14 15 11 H 0.000000 12 H 2.883769 0.000000 13 H 2.300819 1.785732 0.000000 14 H 1.802746 2.254621 2.913911 0.000000 15 O 2.765384 4.388249 2.775016 4.388488 0.000000 16 C 2.942168 4.283063 3.405760 3.896538 2.359769 17 C 3.426236 3.876913 2.863953 4.268948 2.361217 18 H 3.723612 5.083896 4.425650 4.451576 3.343175 19 H 4.443363 4.412427 3.613930 5.060252 3.344654 20 C 3.325539 3.954333 2.396701 4.558687 1.410969 21 O 4.155886 4.279984 2.662699 5.321503 2.232113 22 C 2.473637 4.588857 3.357542 3.991789 1.407481 23 O 2.779109 5.381302 4.233854 4.354841 2.234012 16 17 18 19 20 16 C 0.000000 17 C 1.409474 0.000000 18 H 1.092906 2.233968 0.000000 19 H 2.236971 1.092565 2.698356 0.000000 20 C 2.327358 1.486332 3.344368 2.246069 0.000000 21 O 3.535892 2.501983 4.530925 2.928542 1.219898 22 C 1.488751 2.330009 2.248855 3.347847 2.277449 23 O 2.502169 3.538296 2.926598 4.532693 3.406112 21 22 23 21 O 0.000000 22 C 3.402460 0.000000 23 O 4.434820 1.220711 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421298 -1.345380 0.087778 2 6 0 -2.335135 -0.634777 -0.684039 3 6 0 -2.289663 0.760597 -0.644178 4 6 0 -1.324644 1.358584 0.176728 5 6 0 -0.960995 0.707341 1.466351 6 6 0 -0.981514 -0.811082 1.406135 7 1 0 -1.314916 -2.432752 -0.051731 8 1 0 -2.959378 -1.149243 -1.428293 9 1 0 -2.877940 1.358538 -1.355858 10 1 0 -1.123304 2.441545 0.113845 11 1 0 0.042122 1.069914 1.818728 12 1 0 -1.695832 -1.202010 2.184785 13 1 0 0.022092 -1.227651 1.698045 14 1 0 -1.712777 1.052075 2.230920 15 8 0 2.075132 -0.007662 0.284763 16 6 0 0.296161 0.708881 -1.090133 17 6 0 0.295385 -0.700528 -1.103683 18 1 0 -0.062777 1.358744 -1.892183 19 1 0 -0.065492 -1.339530 -1.913091 20 6 0 1.424295 -1.142504 -0.243798 21 8 0 1.888969 -2.222648 0.081036 22 6 0 1.431680 1.134869 -0.226703 23 8 0 1.903720 2.212106 0.100212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219507 0.8771284 0.6734015 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3372958192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.005680 -0.000585 0.006690 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500735358770E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 0.001727556 0.003256077 0.000470494 2 6 -0.001587712 -0.001719567 -0.001334579 3 6 -0.002244824 0.005017294 -0.002492496 4 6 0.000923097 -0.005916317 0.001773246 5 6 -0.000892573 -0.000498055 -0.000360691 6 6 0.001215936 0.001661105 0.002110639 7 1 0.000882196 0.000835134 -0.000802586 8 1 -0.000051115 -0.000364495 0.000347845 9 1 0.000017599 0.000912624 -0.000022654 10 1 0.000583563 -0.000653094 0.000599382 11 1 0.000467622 -0.000124191 -0.000558891 12 1 -0.000467269 -0.000993096 0.000627093 13 1 0.000083110 -0.001556120 -0.001246931 14 1 -0.000492947 0.000571011 -0.000092524 15 8 0.000559634 -0.000007891 0.000027640 16 6 -0.000394235 0.000182552 0.000056905 17 6 -0.000133044 -0.001873026 0.001045265 18 1 0.000090101 0.000046323 -0.000098627 19 1 -0.000286225 -0.000016230 -0.000203575 20 6 -0.000213396 0.000587343 0.000157285 21 8 0.001336781 0.000609548 0.000397302 22 6 -0.000958180 -0.000142318 -0.001054630 23 8 -0.000165677 0.000185390 0.000655086 ------------------------------------------------------------------- Cartesian Forces: Max 0.005916317 RMS 0.001361698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006060465 RMS 0.000638619 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 26 29 30 31 32 33 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07225 -0.00012 0.00190 0.00998 0.01423 Eigenvalues --- 0.01967 0.02030 0.02327 0.02502 0.02823 Eigenvalues --- 0.03091 0.03327 0.03486 0.03806 0.04217 Eigenvalues --- 0.04273 0.04736 0.05329 0.05916 0.06423 Eigenvalues --- 0.06809 0.06995 0.07496 0.07651 0.07770 Eigenvalues --- 0.08698 0.09852 0.10272 0.11038 0.12201 Eigenvalues --- 0.12842 0.14742 0.15688 0.16005 0.17134 Eigenvalues --- 0.18897 0.19243 0.21442 0.22971 0.25100 Eigenvalues --- 0.27048 0.28642 0.28885 0.31192 0.31311 Eigenvalues --- 0.31427 0.31637 0.32348 0.32784 0.32875 Eigenvalues --- 0.33040 0.33063 0.34120 0.34202 0.35864 Eigenvalues --- 0.37048 0.43053 0.45423 0.50485 0.54479 Eigenvalues --- 0.62296 0.98708 1.016341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 R1 D94 1 0.49651 0.45899 0.22647 -0.15935 0.15800 D87 D7 D1 D80 D86 1 -0.15563 0.15145 -0.14700 -0.14382 -0.14048 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06507 -0.15935 0.00030 -0.07225 2 R2 0.01135 -0.02163 0.00125 -0.00012 3 R3 0.00801 -0.00353 0.00055 0.00190 4 R4 -0.18929 0.49651 -0.00031 0.00998 5 R5 -0.03640 0.09113 -0.00118 0.01423 6 R6 -0.00292 -0.00295 0.00017 0.01967 7 R7 0.05868 -0.12420 0.00053 0.02030 8 R8 -0.00316 -0.00011 0.00000 0.02327 9 R9 0.02395 -0.01390 0.00013 0.02502 10 R10 0.00746 0.00187 0.00059 0.02823 11 R11 -0.18395 0.45899 -0.00010 0.03091 12 R12 0.00445 0.02474 0.00037 0.03327 13 R13 -0.00131 -0.00395 -0.00001 0.03486 14 R14 -0.00329 0.00430 -0.00040 0.03806 15 R15 -0.00292 0.01183 -0.00045 0.04217 16 R16 -0.01001 -0.01815 0.00003 0.04273 17 R17 0.42681 0.22647 0.00019 0.04736 18 R18 -0.00550 0.00869 0.00028 0.05329 19 R19 -0.00130 0.02696 0.00034 0.05916 20 R20 0.06440 -0.13376 -0.00025 0.06423 21 R21 0.01354 -0.01225 0.00013 0.06809 22 R22 0.01197 0.03655 0.00028 0.06995 23 R23 0.01363 -0.00932 -0.00003 0.07496 24 R24 0.01924 0.01281 0.00050 0.07651 25 R25 0.00064 0.02372 -0.00028 0.07770 26 R26 0.00038 0.00980 0.00010 0.08698 27 A1 -0.05170 0.02910 -0.00022 0.09852 28 A2 -0.00805 0.00939 -0.00012 0.10272 29 A3 0.07777 -0.09607 0.00027 0.11038 30 A4 -0.00338 0.02855 -0.00046 0.12201 31 A5 0.06530 -0.04003 0.00028 0.12842 32 A6 0.01362 -0.03097 0.00079 0.14742 33 A7 -0.01620 0.03388 -0.00029 0.15688 34 A8 -0.00866 -0.00968 -0.00025 0.16005 35 A9 0.03096 -0.02204 0.00024 0.17134 36 A10 -0.01759 0.02532 -0.00053 0.18897 37 A11 0.02921 -0.02649 0.00020 0.19243 38 A12 -0.00758 0.00118 0.00046 0.21442 39 A13 -0.04721 0.01637 -0.00030 0.22971 40 A14 -0.01808 0.00591 0.00023 0.25100 41 A15 0.08940 -0.06789 0.00122 0.27048 42 A16 -0.00428 0.02920 0.00115 0.28642 43 A17 0.04517 -0.01766 0.00053 0.28885 44 A18 0.03421 -0.04043 0.00030 0.31192 45 A19 -0.01795 0.01049 0.00023 0.31311 46 A20 -0.00502 0.00534 0.00024 0.31427 47 A21 0.01127 -0.00901 0.00037 0.31637 48 A22 0.00554 0.00522 0.00097 0.32348 49 A23 0.00359 -0.00892 0.00092 0.32784 50 A24 0.00427 -0.00486 -0.00033 0.32875 51 A25 -0.01040 0.02189 -0.00034 0.33040 52 A26 -0.00138 -0.02009 -0.00003 0.33063 53 A27 -0.01499 0.01079 0.00028 0.34120 54 A28 0.00277 -0.01882 -0.00030 0.34202 55 A29 0.01562 0.01181 0.00015 0.35864 56 A30 0.00981 -0.00987 0.00118 0.37048 57 A31 -0.06002 0.02848 0.00133 0.43053 58 A32 0.00520 -0.00653 0.00602 0.45423 59 A33 -0.00212 -0.02455 0.00157 0.50485 60 A34 0.08841 -0.06689 -0.00371 0.54479 61 A35 0.09956 -0.02383 -0.00045 0.62296 62 A36 -0.05512 0.03423 -0.00078 0.98708 63 A37 -0.00716 0.01885 0.00127 1.01634 64 A38 -0.03232 0.00686 0.000001000.00000 65 A39 -0.00033 0.01060 0.000001000.00000 66 A40 0.08502 -0.09153 0.000001000.00000 67 A41 0.10525 -0.05639 0.000001000.00000 68 A42 -0.04962 0.02911 0.000001000.00000 69 A43 -0.01918 0.03244 0.000001000.00000 70 A44 -0.02563 0.00771 0.000001000.00000 71 A45 0.09102 -0.02255 0.000001000.00000 72 A46 -0.11468 0.01583 0.000001000.00000 73 A47 0.04835 -0.01210 0.000001000.00000 74 A48 0.01349 -0.01925 0.000001000.00000 75 A49 -0.00756 -0.00224 0.000001000.00000 76 A50 -0.00599 0.02159 0.000001000.00000 77 A51 0.00818 -0.02640 0.000001000.00000 78 A52 -0.00376 0.01792 0.000001000.00000 79 A53 -0.00457 0.00829 0.000001000.00000 80 D1 0.14060 -0.14700 0.000001000.00000 81 D2 0.18295 -0.13528 0.000001000.00000 82 D3 -0.03441 0.04465 0.000001000.00000 83 D4 0.00794 0.05636 0.000001000.00000 84 D5 0.02660 -0.04731 0.000001000.00000 85 D6 0.06894 -0.03560 0.000001000.00000 86 D7 -0.16941 0.15145 0.000001000.00000 87 D8 -0.17337 0.12758 0.000001000.00000 88 D9 -0.17025 0.11006 0.000001000.00000 89 D10 -0.00039 -0.02871 0.000001000.00000 90 D11 -0.00436 -0.05257 0.000001000.00000 91 D12 -0.00124 -0.07009 0.000001000.00000 92 D13 -0.05011 0.02054 0.000001000.00000 93 D14 -0.05408 -0.00332 0.000001000.00000 94 D15 -0.05096 -0.02084 0.000001000.00000 95 D16 -0.01185 0.01730 0.000001000.00000 96 D17 0.01030 0.01728 0.000001000.00000 97 D18 0.00961 0.03358 0.000001000.00000 98 D19 0.01424 0.01406 0.000001000.00000 99 D20 0.03639 0.01405 0.000001000.00000 100 D21 0.03570 0.03034 0.000001000.00000 101 D22 -0.00157 0.00175 0.000001000.00000 102 D23 0.02058 0.00173 0.000001000.00000 103 D24 0.01989 0.01803 0.000001000.00000 104 D25 0.02588 0.01440 0.000001000.00000 105 D26 0.05125 0.01469 0.000001000.00000 106 D27 -0.01223 0.00145 0.000001000.00000 107 D28 0.01314 0.00175 0.000001000.00000 108 D29 -0.15654 0.10893 0.000001000.00000 109 D30 0.03183 -0.03659 0.000001000.00000 110 D31 -0.06029 0.05148 0.000001000.00000 111 D32 -0.18585 0.11147 0.000001000.00000 112 D33 0.00252 -0.03406 0.000001000.00000 113 D34 -0.08959 0.05402 0.000001000.00000 114 D35 0.11509 -0.10214 0.000001000.00000 115 D36 0.10504 -0.08320 0.000001000.00000 116 D37 0.11380 -0.09123 0.000001000.00000 117 D38 -0.06668 0.03094 0.000001000.00000 118 D39 -0.07673 0.04988 0.000001000.00000 119 D40 -0.06797 0.04185 0.000001000.00000 120 D41 -0.00399 -0.01601 0.000001000.00000 121 D42 -0.01404 0.00293 0.000001000.00000 122 D43 -0.00528 -0.00510 0.000001000.00000 123 D44 0.01720 0.01320 0.000001000.00000 124 D45 -0.00643 0.01618 0.000001000.00000 125 D46 -0.01438 0.00918 0.000001000.00000 126 D47 -0.00117 0.00982 0.000001000.00000 127 D48 -0.02480 0.01280 0.000001000.00000 128 D49 -0.03274 0.00580 0.000001000.00000 129 D50 0.01548 0.02433 0.000001000.00000 130 D51 -0.00815 0.02731 0.000001000.00000 131 D52 -0.01609 0.02031 0.000001000.00000 132 D53 0.04179 -0.02949 0.000001000.00000 133 D54 0.04835 -0.00506 0.000001000.00000 134 D55 0.02633 0.01096 0.000001000.00000 135 D56 0.05752 -0.04847 0.000001000.00000 136 D57 0.06407 -0.02404 0.000001000.00000 137 D58 0.04206 -0.00802 0.000001000.00000 138 D59 0.04712 -0.04035 0.000001000.00000 139 D60 0.05367 -0.01592 0.000001000.00000 140 D61 0.03166 0.00010 0.000001000.00000 141 D62 0.00015 0.05196 0.000001000.00000 142 D63 0.01317 0.00626 0.000001000.00000 143 D64 -0.00325 0.02804 0.000001000.00000 144 D65 -0.03135 0.01134 0.000001000.00000 145 D66 -0.04727 0.03129 0.000001000.00000 146 D67 -0.04244 0.00998 0.000001000.00000 147 D68 0.10477 -0.03694 0.000001000.00000 148 D69 0.01506 -0.02816 0.000001000.00000 149 D70 0.00666 -0.01258 0.000001000.00000 150 D71 -0.01741 0.02838 0.000001000.00000 151 D72 -0.00737 0.04040 0.000001000.00000 152 D73 -0.00171 -0.01578 0.000001000.00000 153 D74 0.08796 -0.11496 0.000001000.00000 154 D75 -0.11199 0.02977 0.000001000.00000 155 D76 -0.08999 0.07649 0.000001000.00000 156 D77 -0.00032 -0.02269 0.000001000.00000 157 D78 -0.20027 0.12204 0.000001000.00000 158 D79 0.10648 -0.04464 0.000001000.00000 159 D80 0.19615 -0.14382 0.000001000.00000 160 D81 -0.00381 0.00091 0.000001000.00000 161 D82 0.04759 -0.04878 0.000001000.00000 162 D83 0.03498 -0.06392 0.000001000.00000 163 D84 0.01333 -0.01825 0.000001000.00000 164 D85 0.00072 -0.03340 0.000001000.00000 165 D86 0.20511 -0.14048 0.000001000.00000 166 D87 0.19250 -0.15563 0.000001000.00000 167 D88 -0.04287 0.01738 0.000001000.00000 168 D89 -0.03220 -0.00226 0.000001000.00000 169 D90 0.05019 -0.00219 0.000001000.00000 170 D91 -0.00689 0.01692 0.000001000.00000 171 D92 0.00378 -0.00272 0.000001000.00000 172 D93 -0.14381 0.13889 0.000001000.00000 173 D94 -0.20089 0.15800 0.000001000.00000 174 D95 -0.19021 0.13836 0.000001000.00000 RFO step: Lambda0=1.269327679D-06 Lambda=-1.50804646D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.07549955 RMS(Int)= 0.00319738 Iteration 2 RMS(Cart)= 0.00367325 RMS(Int)= 0.00142584 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00142583 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62920 0.00237 0.00000 0.01848 0.01833 2.64754 R2 2.81369 -0.00091 0.00000 0.00014 0.00112 2.81482 R3 2.08141 0.00072 0.00000 0.00587 0.00587 2.08728 R4 4.13259 -0.00076 0.00000 -0.06417 -0.06655 4.06604 R5 2.63935 0.00053 0.00000 0.00134 0.00136 2.64071 R6 2.07721 0.00036 0.00000 0.00143 0.00143 2.07864 R7 2.64746 -0.00606 0.00000 -0.03708 -0.03693 2.61053 R8 2.07878 -0.00080 0.00000 -0.00501 -0.00501 2.07377 R9 2.81530 0.00054 0.00000 0.00115 0.00205 2.81736 R10 2.08496 -0.00081 0.00000 -0.00628 -0.00628 2.07868 R11 4.07676 0.00002 0.00000 0.07842 0.07896 4.15571 R12 2.87192 0.00137 0.00000 0.01276 0.01324 2.88517 R13 2.12279 0.00017 0.00000 0.00170 0.00170 2.12449 R14 2.12843 0.00030 0.00000 0.00244 0.00244 2.13087 R15 2.12909 0.00043 0.00000 0.00510 0.00510 2.13418 R16 2.12623 -0.00059 0.00000 -0.00333 -0.00140 2.12483 R17 4.52911 -0.00029 0.00000 0.16757 0.16815 4.69726 R18 2.66635 0.00020 0.00000 -0.00243 -0.00193 2.66442 R19 2.65975 0.00104 0.00000 0.00707 0.00793 2.66768 R20 2.66352 0.00050 0.00000 -0.00167 -0.00297 2.66055 R21 2.06529 -0.00004 0.00000 -0.00260 -0.00260 2.06269 R22 2.81333 0.00048 0.00000 0.00044 0.00050 2.81384 R23 2.06465 -0.00018 0.00000 -0.00079 -0.00079 2.06386 R24 2.80876 0.00076 0.00000 0.00540 0.00308 2.81184 R25 2.30527 0.00151 0.00000 0.00429 0.00429 2.30957 R26 2.30681 -0.00009 0.00000 -0.00007 -0.00007 2.30674 A1 2.09660 -0.00082 0.00000 -0.02627 -0.02594 2.07066 A2 2.09139 0.00099 0.00000 0.01879 0.01794 2.10933 A3 1.63359 -0.00097 0.00000 -0.02662 -0.02557 1.60802 A4 2.02404 0.00000 0.00000 -0.00377 -0.00329 2.02075 A5 1.71604 0.00081 0.00000 0.07495 0.07272 1.78876 A6 1.71761 -0.00024 0.00000 -0.01918 -0.01815 1.69946 A7 2.06354 -0.00030 0.00000 -0.00489 -0.00558 2.05796 A8 2.10548 0.00034 0.00000 0.00515 0.00540 2.11088 A9 2.10065 -0.00002 0.00000 0.00241 0.00255 2.10319 A10 2.05509 0.00111 0.00000 0.01182 0.01156 2.06665 A11 2.10270 -0.00011 0.00000 -0.00092 -0.00096 2.10174 A12 2.11232 -0.00099 0.00000 -0.00959 -0.00942 2.10290 A13 2.08148 0.00032 0.00000 0.00814 0.00835 2.08983 A14 2.10745 -0.00038 0.00000 -0.00512 -0.00542 2.10203 A15 1.61568 0.00005 0.00000 0.01432 0.01447 1.63016 A16 2.01958 0.00009 0.00000 0.01193 0.01139 2.03096 A17 1.76532 -0.00021 0.00000 -0.03746 -0.03985 1.72546 A18 1.69616 0.00006 0.00000 -0.01499 -0.01288 1.68328 A19 1.98140 0.00026 0.00000 -0.00221 -0.00326 1.97813 A20 1.92668 -0.00009 0.00000 -0.00048 -0.00010 1.92658 A21 1.86596 -0.00012 0.00000 0.00388 0.00417 1.87013 A22 1.92513 -0.00022 0.00000 0.00346 0.00285 1.92798 A23 1.90042 0.00013 0.00000 -0.00047 0.00080 1.90122 A24 1.85908 0.00004 0.00000 -0.00437 -0.00453 1.85455 A25 1.97970 -0.00045 0.00000 0.00209 0.00070 1.98040 A26 1.87565 0.00025 0.00000 -0.01538 -0.01595 1.85970 A27 1.93941 -0.00067 0.00000 0.00604 0.00852 1.94793 A28 1.90482 0.00000 0.00000 -0.00173 -0.00012 1.90471 A29 1.92579 0.00041 0.00000 -0.00290 -0.00544 1.92035 A30 1.83150 0.00055 0.00000 0.01216 0.01278 1.84428 A31 1.87392 0.00046 0.00000 -0.07997 -0.08273 1.79118 A32 1.88167 0.00044 0.00000 0.00387 0.00305 1.88472 A33 1.88218 0.00001 0.00000 -0.01366 -0.01802 1.86416 A34 1.57593 -0.00021 0.00000 -0.03731 -0.03472 1.54120 A35 1.71761 0.00012 0.00000 0.04694 0.04765 1.76526 A36 2.19858 -0.00003 0.00000 0.00724 0.00700 2.20558 A37 1.86724 -0.00002 0.00000 -0.00039 -0.00043 1.86681 A38 2.10131 0.00011 0.00000 -0.00127 -0.00065 2.10066 A39 1.86508 0.00013 0.00000 0.02114 0.01698 1.88206 A40 1.54267 0.00038 0.00000 0.06404 0.06676 1.60943 A41 1.76537 -0.00066 0.00000 -0.09298 -0.09385 1.67151 A42 2.20451 -0.00026 0.00000 -0.01216 -0.01307 2.19144 A43 1.86645 0.00033 0.00000 0.00405 0.00474 1.87119 A44 2.10082 -0.00005 0.00000 0.00586 0.00696 2.10778 A45 1.56573 -0.00002 0.00000 -0.08584 -0.08387 1.48185 A46 1.60573 -0.00007 0.00000 0.04525 0.04023 1.64596 A47 1.54645 0.00005 0.00000 -0.00647 -0.00374 1.54270 A48 1.90488 -0.00043 0.00000 -0.00424 -0.00446 1.90042 A49 2.02273 0.00038 0.00000 0.00617 0.00621 2.02894 A50 2.35556 0.00005 0.00000 -0.00171 -0.00214 2.35341 A51 1.90411 -0.00032 0.00000 -0.00173 -0.00276 1.90135 A52 2.02890 0.00011 0.00000 -0.00199 -0.00174 2.02716 A53 2.35008 0.00021 0.00000 0.00415 0.00443 2.35451 D1 0.59559 -0.00006 0.00000 0.04207 0.04231 0.63790 D2 -2.72131 0.00004 0.00000 0.05940 0.05850 -2.66281 D3 -2.95807 0.00040 0.00000 0.01019 0.01154 -2.94654 D4 0.00821 0.00050 0.00000 0.02752 0.02773 0.03594 D5 -1.18081 -0.00027 0.00000 -0.02468 -0.02226 -1.20307 D6 1.78548 -0.00017 0.00000 -0.00736 -0.00607 1.77940 D7 -0.54412 0.00041 0.00000 -0.06476 -0.06438 -0.60850 D8 1.56295 0.00030 0.00000 -0.07627 -0.07499 1.48795 D9 -2.72565 0.00074 0.00000 -0.06734 -0.06448 -2.79013 D10 2.99428 -0.00027 0.00000 -0.03948 -0.04035 2.95392 D11 -1.18185 -0.00038 0.00000 -0.05098 -0.05096 -1.23281 D12 0.81274 0.00007 0.00000 -0.04206 -0.04044 0.77230 D13 1.18556 -0.00043 0.00000 -0.05674 -0.05812 1.12744 D14 -2.99057 -0.00055 0.00000 -0.06824 -0.06873 -3.05929 D15 -0.99598 -0.00010 0.00000 -0.05932 -0.05821 -1.05419 D16 0.99105 -0.00063 0.00000 0.12290 0.12435 1.11540 D17 -1.23638 -0.00051 0.00000 0.10853 0.10739 -1.12899 D18 2.94090 -0.00049 0.00000 0.09675 0.09747 3.03837 D19 -1.12361 0.00028 0.00000 0.14322 0.14518 -0.97843 D20 2.93214 0.00040 0.00000 0.12885 0.12822 3.06036 D21 0.82623 0.00042 0.00000 0.11707 0.11830 0.94454 D22 3.10064 0.00014 0.00000 0.13345 0.13514 -3.04740 D23 0.87320 0.00026 0.00000 0.11908 0.11818 0.99138 D24 -1.23270 0.00028 0.00000 0.10730 0.10826 -1.12444 D25 -0.00276 0.00006 0.00000 -0.01938 -0.01991 -0.02267 D26 2.96755 0.00004 0.00000 -0.01180 -0.01294 2.95462 D27 -2.96955 -0.00007 0.00000 -0.03695 -0.03632 -3.00587 D28 0.00077 -0.00010 0.00000 -0.02937 -0.02936 -0.02859 D29 -0.61271 0.00007 0.00000 0.01602 0.01593 -0.59677 D30 2.95164 -0.00003 0.00000 -0.02712 -0.02742 2.92422 D31 1.20763 -0.00008 0.00000 -0.01752 -0.02031 1.18732 D32 2.70115 0.00000 0.00000 0.00749 0.00808 2.70924 D33 -0.01768 -0.00010 0.00000 -0.03565 -0.03527 -0.05295 D34 -1.76170 -0.00014 0.00000 -0.02606 -0.02816 -1.78985 D35 0.61339 -0.00002 0.00000 -0.04333 -0.04244 0.57095 D36 2.78528 -0.00018 0.00000 -0.04079 -0.04120 2.74408 D37 -1.48257 -0.00025 0.00000 -0.04404 -0.04430 -1.52686 D38 -2.93030 -0.00004 0.00000 -0.00629 -0.00475 -2.93505 D39 -0.75842 -0.00020 0.00000 -0.00374 -0.00350 -0.76192 D40 1.25692 -0.00027 0.00000 -0.00700 -0.00660 1.25032 D41 -1.12094 -0.00005 0.00000 -0.04015 -0.03780 -1.15874 D42 1.05095 -0.00022 0.00000 -0.03761 -0.03656 1.01440 D43 3.06629 -0.00028 0.00000 -0.04086 -0.03965 3.02664 D44 -1.08195 -0.00009 0.00000 0.12734 0.12664 -0.95531 D45 1.15592 -0.00020 0.00000 0.11618 0.11664 1.27256 D46 -3.01867 -0.00012 0.00000 0.11277 0.11347 -2.90519 D47 1.02116 0.00022 0.00000 0.13310 0.13206 1.15322 D48 -3.02416 0.00011 0.00000 0.12194 0.12206 -2.90210 D49 -0.91557 0.00020 0.00000 0.11853 0.11890 -0.79667 D50 3.08184 0.00028 0.00000 0.13197 0.13139 -3.06995 D51 -0.96347 0.00017 0.00000 0.12082 0.12139 -0.84208 D52 1.14512 0.00025 0.00000 0.11741 0.11822 1.26334 D53 -0.04600 0.00049 0.00000 0.06811 0.06744 0.02144 D54 -2.13652 0.00047 0.00000 0.08747 0.08724 -2.04928 D55 2.14284 -0.00042 0.00000 0.07544 0.07497 2.21782 D56 -2.21872 0.00058 0.00000 0.06769 0.06779 -2.15093 D57 1.97394 0.00056 0.00000 0.08705 0.08759 2.06153 D58 -0.02988 -0.00033 0.00000 0.07502 0.07533 0.04544 D59 2.03031 0.00059 0.00000 0.07128 0.07118 2.10149 D60 -0.06021 0.00057 0.00000 0.09063 0.09098 0.03077 D61 -2.06404 -0.00032 0.00000 0.07861 0.07872 -1.98532 D62 0.76962 -0.00034 0.00000 -0.09169 -0.09009 0.67954 D63 -1.44188 0.00045 0.00000 -0.09677 -0.09326 -1.53514 D64 2.79164 -0.00007 0.00000 -0.10007 -0.09751 2.69413 D65 1.79519 -0.00028 0.00000 0.12926 0.12647 1.92166 D66 -0.10972 0.00015 0.00000 0.13623 0.13573 0.02601 D67 -2.46498 0.00010 0.00000 0.13808 0.13735 -2.32764 D68 -1.63107 0.00009 0.00000 0.02888 0.03324 -1.59783 D69 -0.02505 0.00001 0.00000 0.04695 0.04722 0.02217 D70 3.11085 0.00005 0.00000 0.07789 0.07920 -3.09313 D71 0.02834 -0.00003 0.00000 -0.05070 -0.05050 -0.02216 D72 -3.10051 -0.00025 0.00000 -0.07847 -0.07979 3.10289 D73 0.05168 -0.00071 0.00000 -0.14738 -0.14784 -0.09616 D74 1.80981 -0.00022 0.00000 -0.05132 -0.05153 1.75829 D75 -1.82749 -0.00016 0.00000 -0.05329 -0.05128 -1.87877 D76 -1.76173 -0.00043 0.00000 -0.08989 -0.09037 -1.85210 D77 -0.00360 0.00006 0.00000 0.00617 0.00594 0.00235 D78 2.64229 0.00012 0.00000 0.00420 0.00619 2.64847 D79 1.88446 -0.00058 0.00000 -0.10024 -0.10181 1.78265 D80 -2.64059 -0.00009 0.00000 -0.00417 -0.00550 -2.64609 D81 0.00529 -0.00003 0.00000 -0.00614 -0.00525 0.00004 D82 1.92780 0.00009 0.00000 0.03865 0.03365 1.96145 D83 -1.22986 0.00038 0.00000 0.07358 0.07069 -1.15917 D84 -0.02094 0.00004 0.00000 0.03537 0.03452 0.01359 D85 3.10459 0.00033 0.00000 0.07030 0.07156 -3.10704 D86 -2.69170 -0.00005 0.00000 0.02278 0.02126 -2.67043 D87 0.43383 0.00023 0.00000 0.05771 0.05830 0.49213 D88 -1.93685 0.00003 0.00000 -0.01164 -0.00899 -1.94584 D89 1.21198 -0.00002 0.00000 -0.05101 -0.04949 1.16249 D90 1.58950 -0.00005 0.00000 -0.10020 -0.10081 1.48869 D91 0.01194 0.00001 0.00000 -0.02484 -0.02562 -0.01367 D92 -3.12241 -0.00004 0.00000 -0.06421 -0.06612 3.09466 D93 -2.01243 -0.00008 0.00000 -0.10814 -0.10738 -2.11981 D94 2.69320 -0.00002 0.00000 -0.03278 -0.03218 2.66101 D95 -0.44116 -0.00007 0.00000 -0.07215 -0.07268 -0.51384 Item Value Threshold Converged? Maximum Force 0.006060 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.307177 0.001800 NO RMS Displacement 0.075976 0.001200 NO Predicted change in Energy=-1.215721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623987 -4.505986 3.165028 2 6 0 -1.280482 -5.741183 3.243440 3 6 0 -2.598716 -5.811628 2.785139 4 6 0 -3.190750 -4.658797 2.306777 5 6 0 -2.848317 -3.342970 2.918384 6 6 0 -1.407103 -3.264040 3.416062 7 1 0 0.464322 -4.430882 3.338088 8 1 0 -0.732956 -6.656695 3.511737 9 1 0 -3.093162 -6.783607 2.662481 10 1 0 -4.140407 -4.708157 1.753879 11 1 0 -3.061005 -2.508172 2.196047 12 1 0 -1.409803 -3.105868 4.534288 13 1 0 -0.899028 -2.359444 2.982626 14 1 0 -3.545660 -3.190472 3.791283 15 8 0 -0.980426 -2.402156 0.237537 16 6 0 -1.882287 -4.562830 0.541898 17 6 0 -0.556822 -4.587281 1.015956 18 1 0 -2.436438 -5.405993 0.125452 19 1 0 0.097659 -5.461530 1.027253 20 6 0 0.001882 -3.220526 0.831927 21 8 0 1.064881 -2.680641 1.100729 22 6 0 -2.146700 -3.178071 0.062626 23 8 0 -3.113000 -2.598496 -0.406839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401016 0.000000 3 C 2.397618 1.397405 0.000000 4 C 2.710760 2.387053 1.381433 0.000000 5 C 2.522119 2.883608 2.484820 1.490881 0.000000 6 C 1.489536 2.486377 2.882396 2.521360 1.526765 7 H 1.104539 2.184076 3.405057 3.804616 3.511877 8 H 2.181199 1.099968 2.173278 3.388846 3.975876 9 H 3.396607 2.170247 1.097390 2.156587 3.458818 10 H 3.794394 3.386016 2.158230 1.099991 2.211177 11 H 3.296853 3.836620 3.387265 2.157378 1.124231 12 H 2.110145 2.937328 3.434265 3.247333 2.176393 13 H 2.171764 3.413164 3.852988 3.315990 2.184303 14 H 3.264804 3.455038 2.963020 2.117946 1.127605 15 O 3.622617 4.502732 4.553421 3.776204 3.400161 16 C 2.909873 3.008158 2.665501 2.199109 2.840592 17 C 2.151658 2.610912 2.966204 2.934095 3.227770 18 H 3.651577 3.342220 2.695331 2.425998 3.496595 19 H 2.450290 2.624684 3.237772 3.618729 4.091876 20 C 2.736326 3.716661 4.158360 3.799567 3.534393 21 O 3.231948 4.411220 5.105121 4.845416 4.365280 22 C 3.702285 4.175818 3.814711 2.884234 2.945304 23 O 4.753098 5.153557 4.558227 3.408020 3.417808 6 7 8 9 10 6 C 0.000000 7 H 2.206770 0.000000 8 H 3.460308 2.533352 0.000000 9 H 3.974674 4.318270 2.511556 0.000000 10 H 3.509882 4.877512 4.300881 2.495950 0.000000 11 H 2.189786 4.174806 4.935695 4.300923 2.490091 12 H 1.129361 2.588223 3.756608 4.456806 4.213574 13 H 1.124411 2.505181 4.332886 4.948731 4.187220 14 H 2.172470 4.221843 4.472599 3.793358 2.609234 15 O 3.320831 3.976989 5.374265 5.435175 4.195524 16 C 3.189588 3.652761 3.811190 3.300748 2.566929 17 C 2.869574 2.541554 3.246909 3.737367 3.660768 18 H 4.059015 4.436923 3.991620 2.960679 2.458101 19 H 3.577664 2.556685 2.879410 3.821413 4.365405 20 C 2.943618 2.821286 4.419120 5.062190 4.496843 21 O 3.436834 2.903410 4.985397 6.046712 5.624274 22 C 3.435102 4.372142 5.098613 4.544769 3.029253 23 O 4.238821 5.493574 6.122812 5.190017 3.189819 11 12 13 14 15 11 H 0.000000 12 H 2.924223 0.000000 13 H 2.305422 1.796022 0.000000 14 H 1.801444 2.262985 2.889497 0.000000 15 O 2.859337 4.375117 2.746628 4.453198 0.000000 16 C 2.889152 4.276115 3.432035 3.899830 2.361039 17 C 3.462115 3.911627 2.991347 4.311226 2.357997 18 H 3.615911 5.077636 4.450678 4.424615 3.339996 19 H 4.479459 4.485631 3.799975 5.106010 3.338516 20 C 3.427761 3.964023 2.485681 4.619929 1.409950 21 O 4.272283 4.253729 2.738913 5.362471 2.237395 22 C 2.415824 4.532549 3.279213 3.982478 1.411678 23 O 2.604971 5.251004 4.055526 4.261673 2.236435 16 17 18 19 20 16 C 0.000000 17 C 1.407901 0.000000 18 H 1.091528 2.235228 0.000000 19 H 2.227872 1.092147 2.690349 0.000000 20 C 2.331521 1.487963 3.349743 2.251538 0.000000 21 O 3.541289 2.504473 4.542901 2.945210 1.222170 22 C 1.489018 2.328609 2.247561 3.343925 2.282549 23 O 2.504669 3.537465 2.936513 4.534525 3.409392 21 22 23 21 O 0.000000 22 C 3.411649 0.000000 23 O 4.442319 1.220672 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265982 -1.361417 0.199570 2 6 0 -2.257395 -0.799360 -0.615316 3 6 0 -2.329748 0.594126 -0.690835 4 6 0 -1.441732 1.340025 0.059777 5 6 0 -1.003266 0.843567 1.395442 6 6 0 -0.920488 -0.678738 1.477577 7 1 0 -1.043202 -2.442414 0.156888 8 1 0 -2.857807 -1.427025 -1.290201 9 1 0 -2.966470 1.077547 -1.442603 10 1 0 -1.327264 2.418821 -0.122090 11 1 0 -0.019720 1.306725 1.681829 12 1 0 -1.657539 -1.048398 2.249305 13 1 0 0.093056 -0.989622 1.852248 14 1 0 -1.756542 1.210246 2.150171 15 8 0 2.087054 0.009008 0.248916 16 6 0 0.297725 0.703882 -1.125841 17 6 0 0.302888 -0.703988 -1.118028 18 1 0 -0.059110 1.345389 -1.933660 19 1 0 -0.051198 -1.344943 -1.928327 20 6 0 1.425109 -1.135307 -0.241319 21 8 0 1.851148 -2.213513 0.145541 22 6 0 1.419085 1.147208 -0.252234 23 8 0 1.847876 2.228715 0.117254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2155332 0.8888280 0.6807102 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8606056899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999577 0.025892 0.000175 -0.013252 Ang= 3.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494525625666E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-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 -0.002139874 -0.006402342 0.003184896 2 6 0.004438748 0.003964764 0.000660185 3 6 0.005089557 -0.008819366 0.003803877 4 6 -0.003789664 0.011895455 -0.003540357 5 6 0.001386313 -0.000273792 0.001036531 6 6 -0.003253787 0.001708213 0.000282241 7 1 -0.001496399 -0.000638744 -0.000420959 8 1 0.000165640 0.000578733 -0.001162065 9 1 -0.000169055 -0.002278300 0.000110616 10 1 -0.001798417 0.000960189 -0.000187301 11 1 0.000692709 -0.000414072 0.000416717 12 1 -0.000630101 -0.000113692 -0.001417425 13 1 0.000472344 -0.002111172 -0.001626906 14 1 0.000556932 0.000087670 -0.000740209 15 8 -0.000274002 -0.000222331 0.000706998 16 6 -0.000054436 0.001065400 -0.001241707 17 6 0.000421203 0.001247098 -0.000876840 18 1 -0.000135417 -0.000412070 0.000331295 19 1 0.000540707 -0.000119491 0.001120692 20 6 0.000983988 0.003017771 0.000572428 21 8 -0.002695361 -0.001704525 -0.002230707 22 6 0.000564025 -0.000723121 0.002130783 23 8 0.001124348 -0.000292274 -0.000912782 ------------------------------------------------------------------- Cartesian Forces: Max 0.011895455 RMS 0.002584666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011893805 RMS 0.001247577 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07159 -0.00013 0.00384 0.01011 0.01489 Eigenvalues --- 0.01966 0.02046 0.02368 0.02496 0.02818 Eigenvalues --- 0.03094 0.03311 0.03625 0.03816 0.04131 Eigenvalues --- 0.04378 0.04767 0.05327 0.05938 0.06385 Eigenvalues --- 0.06748 0.07029 0.07561 0.07704 0.08047 Eigenvalues --- 0.08674 0.09861 0.10371 0.11052 0.11912 Eigenvalues --- 0.13138 0.14701 0.15733 0.16033 0.17088 Eigenvalues --- 0.18950 0.18998 0.21438 0.22929 0.25115 Eigenvalues --- 0.27180 0.28760 0.28793 0.31259 0.31317 Eigenvalues --- 0.31449 0.31633 0.32382 0.32814 0.32880 Eigenvalues --- 0.33043 0.33063 0.34123 0.34208 0.35831 Eigenvalues --- 0.37069 0.43012 0.45827 0.50517 0.54547 Eigenvalues --- 0.62257 0.98799 1.016811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D94 R1 1 0.49811 0.45492 0.20970 0.16164 -0.15647 D7 D87 D1 D80 D95 1 0.15486 -0.15349 -0.15068 -0.14545 0.14475 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06332 -0.15647 0.00011 -0.07159 2 R2 0.01741 -0.02155 0.00013 -0.00013 3 R3 0.00744 -0.00342 -0.00187 0.00384 4 R4 -0.20305 0.49811 -0.00056 0.01011 5 R5 -0.03736 0.09099 -0.00218 0.01489 6 R6 -0.00332 -0.00270 0.00000 0.01966 7 R7 0.06784 -0.12643 0.00060 0.02046 8 R8 -0.00249 0.00019 0.00056 0.02368 9 R9 0.02176 -0.01296 0.00056 0.02496 10 R10 0.00887 0.00163 -0.00005 0.02818 11 R11 -0.21777 0.45492 0.00059 0.03094 12 R12 0.00067 0.02378 0.00046 0.03311 13 R13 -0.00167 -0.00460 -0.00011 0.03625 14 R14 -0.00389 0.00391 0.00017 0.03816 15 R15 -0.00401 0.01087 -0.00002 0.04131 16 R16 -0.00994 -0.01768 0.00057 0.04378 17 R17 0.38344 0.20970 0.00092 0.04767 18 R18 -0.00418 0.00847 0.00021 0.05327 19 R19 -0.00033 0.02607 0.00009 0.05938 20 R20 0.06722 -0.13204 0.00022 0.06385 21 R21 0.01469 -0.01171 -0.00048 0.06748 22 R22 0.01277 0.03551 0.00010 0.07029 23 R23 0.01448 -0.00906 -0.00013 0.07561 24 R24 0.01525 0.01421 -0.00047 0.07704 25 R25 -0.00012 0.02363 -0.00069 0.08047 26 R26 0.00033 0.00889 -0.00061 0.08674 27 A1 -0.05321 0.03411 0.00018 0.09861 28 A2 -0.01142 0.00922 0.00064 0.10371 29 A3 0.08284 -0.09510 -0.00050 0.11052 30 A4 -0.00458 0.03099 0.00092 0.11912 31 A5 0.05769 -0.04605 0.00030 0.13138 32 A6 0.02017 -0.03245 0.00088 0.14701 33 A7 -0.01748 0.03750 0.00064 0.15733 34 A8 -0.00938 -0.01128 0.00039 0.16033 35 A9 0.03231 -0.02434 -0.00010 0.17088 36 A10 -0.01951 0.02287 0.00093 0.18950 37 A11 0.02997 -0.02520 0.00073 0.18998 38 A12 -0.00616 0.00176 -0.00056 0.21438 39 A13 -0.04826 0.01612 0.00139 0.22929 40 A14 -0.01579 0.00454 0.00050 0.25115 41 A15 0.08825 -0.06995 -0.00100 0.27180 42 A16 -0.00297 0.02467 0.00053 0.28760 43 A17 0.05250 -0.01636 -0.00337 0.28793 44 A18 0.04008 -0.03633 0.00056 0.31259 45 A19 -0.01807 0.01322 -0.00027 0.31317 46 A20 -0.00443 0.00441 -0.00024 0.31449 47 A21 0.01022 -0.00902 -0.00091 0.31633 48 A22 0.00430 0.00189 -0.00215 0.32382 49 A23 0.00451 -0.00751 -0.00230 0.32814 50 A24 0.00532 -0.00474 0.00032 0.32880 51 A25 -0.01242 0.02075 0.00057 0.33043 52 A26 0.00172 -0.01726 0.00012 0.33063 53 A27 -0.00984 0.00461 -0.00073 0.34123 54 A28 0.00409 -0.01880 0.00102 0.34208 55 A29 0.00984 0.01354 -0.00005 0.35831 56 A30 0.00813 -0.00678 -0.00298 0.37069 57 A31 -0.04253 0.03535 -0.00155 0.43012 58 A32 0.00579 -0.00579 -0.01231 0.45827 59 A33 0.00283 -0.02350 -0.00100 0.50517 60 A34 0.09392 -0.06365 0.00672 0.54547 61 A35 0.09529 -0.02592 0.00151 0.62257 62 A36 -0.05523 0.03213 0.00134 0.98799 63 A37 -0.00987 0.01874 -0.00351 1.01681 64 A38 -0.03112 0.00644 0.000001000.00000 65 A39 -0.00207 0.00832 0.000001000.00000 66 A40 0.08194 -0.09510 0.000001000.00000 67 A41 0.11842 -0.05159 0.000001000.00000 68 A42 -0.05327 0.03210 0.000001000.00000 69 A43 -0.01618 0.03197 0.000001000.00000 70 A44 -0.02837 0.00667 0.000001000.00000 71 A45 0.10748 -0.02462 0.000001000.00000 72 A46 -0.12163 0.01257 0.000001000.00000 73 A47 0.04673 -0.00638 0.000001000.00000 74 A48 0.01193 -0.01900 0.000001000.00000 75 A49 -0.00461 -0.00315 0.000001000.00000 76 A50 -0.00689 0.02174 0.000001000.00000 77 A51 0.00814 -0.02522 0.000001000.00000 78 A52 -0.00281 0.01701 0.000001000.00000 79 A53 -0.00505 0.00849 0.000001000.00000 80 D1 0.13731 -0.15068 0.000001000.00000 81 D2 0.17882 -0.13944 0.000001000.00000 82 D3 -0.03986 0.04596 0.000001000.00000 83 D4 0.00165 0.05720 0.000001000.00000 84 D5 0.03297 -0.04909 0.000001000.00000 85 D6 0.07448 -0.03786 0.000001000.00000 86 D7 -0.15940 0.15486 0.000001000.00000 87 D8 -0.16055 0.13222 0.000001000.00000 88 D9 -0.15490 0.11659 0.000001000.00000 89 D10 0.00987 -0.02649 0.000001000.00000 90 D11 0.00872 -0.04913 0.000001000.00000 91 D12 0.01436 -0.06476 0.000001000.00000 92 D13 -0.04417 0.02599 0.000001000.00000 93 D14 -0.04532 0.00335 0.000001000.00000 94 D15 -0.03967 -0.01228 0.000001000.00000 95 D16 -0.02911 0.01968 0.000001000.00000 96 D17 -0.00644 0.02409 0.000001000.00000 97 D18 -0.00198 0.03631 0.000001000.00000 98 D19 -0.00667 0.01848 0.000001000.00000 99 D20 0.01600 0.02289 0.000001000.00000 100 D21 0.02047 0.03511 0.000001000.00000 101 D22 -0.02377 0.00846 0.000001000.00000 102 D23 -0.00110 0.01287 0.000001000.00000 103 D24 0.00336 0.02509 0.000001000.00000 104 D25 0.02494 0.01968 0.000001000.00000 105 D26 0.05379 0.01608 0.000001000.00000 106 D27 -0.01243 0.00729 0.000001000.00000 107 D28 0.01641 0.00369 0.000001000.00000 108 D29 -0.16258 0.10655 0.000001000.00000 109 D30 0.04033 -0.03553 0.000001000.00000 110 D31 -0.05753 0.04865 0.000001000.00000 111 D32 -0.19496 0.11278 0.000001000.00000 112 D33 0.00795 -0.02930 0.000001000.00000 113 D34 -0.08992 0.05488 0.000001000.00000 114 D35 0.12783 -0.09958 0.000001000.00000 115 D36 0.11655 -0.08376 0.000001000.00000 116 D37 0.12626 -0.09213 0.000001000.00000 117 D38 -0.06927 0.03269 0.000001000.00000 118 D39 -0.08055 0.04852 0.000001000.00000 119 D40 -0.07084 0.04015 0.000001000.00000 120 D41 0.00419 -0.01129 0.000001000.00000 121 D42 -0.00709 0.00453 0.000001000.00000 122 D43 0.00262 -0.00384 0.000001000.00000 123 D44 -0.00144 0.01483 0.000001000.00000 124 D45 -0.02590 0.02155 0.000001000.00000 125 D46 -0.03003 0.01255 0.000001000.00000 126 D47 -0.02325 0.01352 0.000001000.00000 127 D48 -0.04770 0.02024 0.000001000.00000 128 D49 -0.05183 0.01124 0.000001000.00000 129 D50 -0.00575 0.02697 0.000001000.00000 130 D51 -0.03020 0.03369 0.000001000.00000 131 D52 -0.03433 0.02470 0.000001000.00000 132 D53 0.02905 -0.03255 0.000001000.00000 133 D54 0.03194 -0.01106 0.000001000.00000 134 D55 0.01434 0.00023 0.000001000.00000 135 D56 0.04509 -0.04976 0.000001000.00000 136 D57 0.04797 -0.02827 0.000001000.00000 137 D58 0.03037 -0.01698 0.000001000.00000 138 D59 0.03357 -0.04070 0.000001000.00000 139 D60 0.03645 -0.01921 0.000001000.00000 140 D61 0.01885 -0.00791 0.000001000.00000 141 D62 0.00816 0.04759 0.000001000.00000 142 D63 0.02431 0.00647 0.000001000.00000 143 D64 0.00994 0.02555 0.000001000.00000 144 D65 -0.04866 0.02246 0.000001000.00000 145 D66 -0.07433 0.04365 0.000001000.00000 146 D67 -0.06678 0.02189 0.000001000.00000 147 D68 0.10018 -0.03342 0.000001000.00000 148 D69 0.00680 -0.02706 0.000001000.00000 149 D70 -0.00673 -0.01432 0.000001000.00000 150 D71 -0.00837 0.02703 0.000001000.00000 151 D72 0.00575 0.04090 0.000001000.00000 152 D73 0.01850 -0.01088 0.000001000.00000 153 D74 0.09793 -0.11428 0.000001000.00000 154 D75 -0.10683 0.03100 0.000001000.00000 155 D76 -0.08311 0.07772 0.000001000.00000 156 D77 -0.00367 -0.02568 0.000001000.00000 157 D78 -0.20844 0.11960 0.000001000.00000 158 D79 0.12274 -0.04205 0.000001000.00000 159 D80 0.20218 -0.14545 0.000001000.00000 160 D81 -0.00259 -0.00017 0.000001000.00000 161 D82 0.04522 -0.04645 0.000001000.00000 162 D83 0.02726 -0.06403 0.000001000.00000 163 D84 0.00672 -0.01638 0.000001000.00000 164 D85 -0.01125 -0.03396 0.000001000.00000 165 D86 0.20637 -0.13591 0.000001000.00000 166 D87 0.18840 -0.15349 0.000001000.00000 167 D88 -0.04027 0.01951 0.000001000.00000 168 D89 -0.02301 0.00263 0.000001000.00000 169 D90 0.07089 -0.00624 0.000001000.00000 170 D91 -0.00239 0.01656 0.000001000.00000 171 D92 0.01487 -0.00032 0.000001000.00000 172 D93 -0.13079 0.13884 0.000001000.00000 173 D94 -0.20407 0.16164 0.000001000.00000 174 D95 -0.18681 0.14475 0.000001000.00000 RFO step: Lambda0=1.763904641D-07 Lambda=-1.64962877D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10074927 RMS(Int)= 0.00596801 Iteration 2 RMS(Cart)= 0.00703450 RMS(Int)= 0.00209936 Iteration 3 RMS(Cart)= 0.00003642 RMS(Int)= 0.00209909 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00209909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64754 -0.00502 0.00000 -0.01697 -0.01623 2.63131 R2 2.81482 0.00173 0.00000 0.00457 0.00261 2.81742 R3 2.08728 -0.00158 0.00000 -0.00761 -0.00761 2.07967 R4 4.06604 0.00102 0.00000 0.03257 0.03000 4.09605 R5 2.64071 0.00035 0.00000 0.00776 0.00931 2.65002 R6 2.07864 -0.00068 0.00000 -0.00238 -0.00238 2.07625 R7 2.61053 0.01189 0.00000 0.03465 0.03536 2.64589 R8 2.07377 0.00208 0.00000 0.01028 0.01028 2.08405 R9 2.81736 -0.00151 0.00000 -0.00693 -0.00533 2.81203 R10 2.07868 0.00160 0.00000 0.00558 0.00558 2.08426 R11 4.15571 -0.00005 0.00000 -0.01120 -0.01145 4.14426 R12 2.88517 -0.00266 0.00000 -0.01769 -0.01686 2.86831 R13 2.12449 -0.00071 0.00000 -0.00523 -0.00523 2.11926 R14 2.13087 -0.00091 0.00000 -0.00714 -0.00714 2.12373 R15 2.13418 -0.00142 0.00000 -0.00861 -0.00861 2.12557 R16 2.12483 -0.00027 0.00000 0.00033 0.00255 2.12738 R17 4.69726 -0.00092 0.00000 0.10216 0.10391 4.80117 R18 2.66442 -0.00140 0.00000 -0.00443 -0.00412 2.66030 R19 2.66768 -0.00134 0.00000 -0.00547 -0.00647 2.66121 R20 2.66055 0.00019 0.00000 0.00529 0.00327 2.66382 R21 2.06269 0.00026 0.00000 0.00318 0.00318 2.06587 R22 2.81384 -0.00132 0.00000 -0.00877 -0.00971 2.80413 R23 2.06386 0.00043 0.00000 0.00284 0.00284 2.06670 R24 2.81184 0.00009 0.00000 0.00546 0.00510 2.81694 R25 2.30957 -0.00359 0.00000 -0.00490 -0.00490 2.30466 R26 2.30674 -0.00068 0.00000 -0.00635 -0.00635 2.30038 A1 2.07066 0.00134 0.00000 0.00086 0.00166 2.07233 A2 2.10933 -0.00139 0.00000 0.00084 0.00112 2.11045 A3 1.60802 0.00101 0.00000 0.00914 0.01041 1.61843 A4 2.02075 0.00022 0.00000 0.00544 0.00479 2.02554 A5 1.78876 -0.00144 0.00000 -0.01250 -0.01731 1.77145 A6 1.69946 -0.00010 0.00000 -0.01382 -0.01174 1.68771 A7 2.05796 0.00078 0.00000 -0.00370 -0.00495 2.05301 A8 2.11088 -0.00069 0.00000 0.00327 0.00392 2.11479 A9 2.10319 -0.00008 0.00000 0.00105 0.00157 2.10476 A10 2.06665 -0.00214 0.00000 -0.00020 -0.00162 2.06503 A11 2.10174 0.00015 0.00000 -0.00795 -0.00740 2.09434 A12 2.10290 0.00197 0.00000 0.00525 0.00584 2.10874 A13 2.08983 -0.00062 0.00000 0.01489 0.01395 2.10378 A14 2.10203 0.00087 0.00000 0.00795 0.00826 2.11029 A15 1.63016 -0.00086 0.00000 -0.02818 -0.02676 1.60339 A16 2.03096 -0.00014 0.00000 -0.01430 -0.01359 2.01738 A17 1.72546 0.00036 0.00000 0.00211 -0.00188 1.72358 A18 1.68328 0.00025 0.00000 0.00403 0.00565 1.68893 A19 1.97813 -0.00029 0.00000 0.00549 0.00161 1.97975 A20 1.92658 -0.00012 0.00000 -0.00349 -0.00336 1.92322 A21 1.87013 0.00062 0.00000 0.01184 0.01406 1.88419 A22 1.92798 0.00010 0.00000 -0.01082 -0.00949 1.91849 A23 1.90122 -0.00028 0.00000 -0.00232 -0.00141 1.89981 A24 1.85455 0.00000 0.00000 -0.00031 -0.00092 1.85363 A25 1.98040 0.00145 0.00000 0.00236 -0.00013 1.98027 A26 1.85970 -0.00041 0.00000 -0.00542 -0.00410 1.85560 A27 1.94793 -0.00031 0.00000 -0.01433 -0.01799 1.92993 A28 1.90471 -0.00042 0.00000 -0.01727 -0.01695 1.88775 A29 1.92035 -0.00095 0.00000 0.00704 0.01096 1.93131 A30 1.84428 0.00060 0.00000 0.02887 0.02959 1.87386 A31 1.79118 0.00135 0.00000 -0.03358 -0.04319 1.74799 A32 1.88472 -0.00045 0.00000 -0.00263 -0.00237 1.88235 A33 1.86416 0.00021 0.00000 -0.00714 -0.01319 1.85097 A34 1.54120 0.00020 0.00000 0.02024 0.02463 1.56584 A35 1.76526 -0.00036 0.00000 -0.04183 -0.04221 1.72305 A36 2.20558 0.00002 0.00000 0.00171 0.00128 2.20686 A37 1.86681 -0.00009 0.00000 0.00162 0.00283 1.86964 A38 2.10066 0.00002 0.00000 0.00876 0.00830 2.10897 A39 1.88206 -0.00014 0.00000 0.01729 0.01421 1.89628 A40 1.60943 -0.00095 0.00000 -0.05072 -0.04870 1.56072 A41 1.67151 0.00143 0.00000 0.05980 0.05824 1.72975 A42 2.19144 0.00090 0.00000 0.00684 0.00673 2.19816 A43 1.87119 -0.00094 0.00000 -0.00775 -0.00851 1.86269 A44 2.10778 -0.00004 0.00000 -0.00774 -0.00581 2.10197 A45 1.48185 0.00006 0.00000 0.17597 0.17606 1.65792 A46 1.64596 -0.00103 0.00000 -0.00717 -0.01463 1.63133 A47 1.54270 0.00099 0.00000 -0.11354 -0.10833 1.43437 A48 1.90042 0.00070 0.00000 0.00390 0.00351 1.90393 A49 2.02894 -0.00049 0.00000 -0.00309 -0.00123 2.02770 A50 2.35341 -0.00020 0.00000 -0.00040 -0.00199 2.35142 A51 1.90135 0.00078 0.00000 0.00500 0.00395 1.90530 A52 2.02716 -0.00087 0.00000 -0.00594 -0.00560 2.02156 A53 2.35451 0.00009 0.00000 0.00147 0.00178 2.35629 D1 0.63790 -0.00092 0.00000 -0.01869 -0.01999 0.61791 D2 -2.66281 -0.00087 0.00000 -0.01427 -0.01608 -2.67889 D3 -2.94654 -0.00040 0.00000 0.00082 0.00091 -2.94562 D4 0.03594 -0.00035 0.00000 0.00524 0.00483 0.04076 D5 -1.20307 -0.00010 0.00000 -0.00969 -0.00632 -1.20939 D6 1.77940 -0.00005 0.00000 -0.00526 -0.00241 1.77700 D7 -0.60850 -0.00049 0.00000 -0.09079 -0.08987 -0.69838 D8 1.48795 -0.00042 0.00000 -0.11450 -0.11364 1.37431 D9 -2.79013 -0.00010 0.00000 -0.09055 -0.09004 -2.88017 D10 2.95392 -0.00056 0.00000 -0.10825 -0.10891 2.84502 D11 -1.23281 -0.00049 0.00000 -0.13196 -0.13267 -1.36548 D12 0.77230 -0.00017 0.00000 -0.10801 -0.10907 0.66323 D13 1.12744 0.00028 0.00000 -0.08710 -0.08729 1.04014 D14 -3.05929 0.00035 0.00000 -0.11081 -0.11106 3.11283 D15 -1.05419 0.00066 0.00000 -0.08686 -0.08746 -1.14165 D16 1.11540 0.00158 0.00000 -0.11761 -0.11875 0.99665 D17 -1.12899 0.00106 0.00000 -0.10795 -0.10903 -1.23802 D18 3.03837 0.00108 0.00000 -0.09931 -0.10084 2.93753 D19 -0.97843 0.00015 0.00000 -0.11890 -0.12031 -1.09874 D20 3.06036 -0.00037 0.00000 -0.10924 -0.11059 2.94977 D21 0.94454 -0.00034 0.00000 -0.10060 -0.10240 0.84214 D22 -3.04740 0.00033 0.00000 -0.11686 -0.11731 3.11847 D23 0.99138 -0.00019 0.00000 -0.10719 -0.10759 0.88380 D24 -1.12444 -0.00016 0.00000 -0.09856 -0.09940 -1.22384 D25 -0.02267 0.00029 0.00000 0.04882 0.04892 0.02625 D26 2.95462 0.00032 0.00000 0.02943 0.02906 2.98367 D27 -3.00587 0.00030 0.00000 0.04421 0.04480 -2.96107 D28 -0.02859 0.00032 0.00000 0.02481 0.02494 -0.00365 D29 -0.59677 0.00030 0.00000 0.02218 0.02354 -0.57323 D30 2.92422 0.00000 0.00000 -0.00054 -0.00093 2.92329 D31 1.18732 0.00009 0.00000 0.01055 0.00755 1.19487 D32 2.70924 0.00045 0.00000 0.04288 0.04487 2.75411 D33 -0.05295 0.00015 0.00000 0.02016 0.02039 -0.03256 D34 -1.78985 0.00025 0.00000 0.03125 0.02888 -1.76097 D35 0.57095 -0.00082 0.00000 -0.12498 -0.12540 0.44555 D36 2.74408 -0.00101 0.00000 -0.13789 -0.13930 2.60478 D37 -1.52686 -0.00072 0.00000 -0.13347 -0.13429 -1.66116 D38 -2.93505 -0.00032 0.00000 -0.09876 -0.09791 -3.03296 D39 -0.76192 -0.00050 0.00000 -0.11167 -0.11181 -0.87373 D40 1.25032 -0.00022 0.00000 -0.10725 -0.10681 1.14351 D41 -1.15874 0.00013 0.00000 -0.09675 -0.09600 -1.25473 D42 1.01440 -0.00006 0.00000 -0.10967 -0.10990 0.90450 D43 3.02664 0.00023 0.00000 -0.10525 -0.10489 2.92174 D44 -0.95531 0.00019 0.00000 -0.13123 -0.13029 -1.08559 D45 1.27256 0.00032 0.00000 -0.12355 -0.12280 1.14977 D46 -2.90519 0.00035 0.00000 -0.11374 -0.11314 -3.01834 D47 1.15322 -0.00058 0.00000 -0.12174 -0.12188 1.03134 D48 -2.90210 -0.00044 0.00000 -0.11406 -0.11439 -3.01648 D49 -0.79667 -0.00041 0.00000 -0.10426 -0.10473 -0.90140 D50 -3.06995 -0.00059 0.00000 -0.13513 -0.13499 3.07824 D51 -0.84208 -0.00045 0.00000 -0.12744 -0.12750 -0.96959 D52 1.26334 -0.00042 0.00000 -0.11764 -0.11785 1.14550 D53 0.02144 -0.00049 0.00000 0.14317 0.14281 0.16425 D54 -2.04928 -0.00060 0.00000 0.16032 0.15944 -1.88984 D55 2.21782 -0.00056 0.00000 0.13153 0.12749 2.34530 D56 -2.15093 -0.00019 0.00000 0.15211 0.15337 -1.99756 D57 2.06153 -0.00031 0.00000 0.16926 0.17000 2.23153 D58 0.04544 -0.00026 0.00000 0.14047 0.13805 0.18349 D59 2.10149 -0.00009 0.00000 0.15998 0.16063 2.26212 D60 0.03077 -0.00020 0.00000 0.17714 0.17726 0.20802 D61 -1.98532 -0.00015 0.00000 0.14835 0.14531 -1.84001 D62 0.67954 0.00072 0.00000 0.16124 0.16054 0.84007 D63 -1.53514 -0.00022 0.00000 0.16352 0.16591 -1.36923 D64 2.69413 0.00042 0.00000 0.16418 0.16327 2.85740 D65 1.92166 0.00010 0.00000 -0.20772 -0.20146 1.72020 D66 0.02601 -0.00068 0.00000 -0.22083 -0.21730 -0.19130 D67 -2.32764 -0.00051 0.00000 -0.21129 -0.21450 -2.54213 D68 -1.59783 0.00076 0.00000 -0.04636 -0.03958 -1.63740 D69 0.02217 -0.00036 0.00000 0.00526 0.00585 0.02802 D70 -3.09313 -0.00044 0.00000 -0.00755 -0.00566 -3.09879 D71 -0.02216 0.00021 0.00000 0.01612 0.01641 -0.00575 D72 3.10289 0.00067 0.00000 0.04284 0.04069 -3.13960 D73 -0.09616 0.00129 0.00000 0.15419 0.15457 0.05841 D74 1.75829 0.00039 0.00000 0.10423 0.10461 1.86290 D75 -1.87877 0.00012 0.00000 0.08365 0.08692 -1.79185 D76 -1.85210 0.00084 0.00000 0.13247 0.13216 -1.71994 D77 0.00235 -0.00006 0.00000 0.08252 0.08220 0.08455 D78 2.64847 -0.00033 0.00000 0.06193 0.06451 2.71299 D79 1.78265 0.00095 0.00000 0.10485 0.10314 1.88579 D80 -2.64609 0.00004 0.00000 0.05490 0.05318 -2.59290 D81 0.00004 -0.00023 0.00000 0.03431 0.03549 0.03553 D82 1.96145 0.00008 0.00000 -0.05652 -0.06349 1.89797 D83 -1.15917 -0.00049 0.00000 -0.09030 -0.09431 -1.25348 D84 0.01359 0.00002 0.00000 -0.03223 -0.03334 -0.01975 D85 -3.10704 -0.00055 0.00000 -0.06602 -0.06416 3.11199 D86 -2.67043 0.00011 0.00000 -0.05564 -0.05814 -2.72857 D87 0.49213 -0.00046 0.00000 -0.08942 -0.08896 0.40317 D88 -1.94584 0.00019 0.00000 -0.06451 -0.06199 -2.00783 D89 1.16249 0.00031 0.00000 -0.04834 -0.04740 1.11509 D90 1.48869 0.00012 0.00000 0.15833 0.15517 1.64386 D91 -0.01367 0.00037 0.00000 -0.02565 -0.02672 -0.04040 D92 3.09466 0.00048 0.00000 -0.00948 -0.01213 3.08253 D93 -2.11981 0.00021 0.00000 0.14392 0.14300 -1.97681 D94 2.66101 0.00045 0.00000 -0.04007 -0.03889 2.62212 D95 -0.51384 0.00056 0.00000 -0.02390 -0.02430 -0.53814 Item Value Threshold Converged? Maximum Force 0.011894 0.000450 NO RMS Force 0.001248 0.000300 NO Maximum Displacement 0.457170 0.001800 NO RMS Displacement 0.101692 0.001200 NO Predicted change in Energy=-1.074699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611639 -4.565493 3.201255 2 6 0 -1.291688 -5.780243 3.229083 3 6 0 -2.621619 -5.791339 2.784457 4 6 0 -3.173815 -4.594754 2.311521 5 6 0 -2.756891 -3.288841 2.890393 6 6 0 -1.366383 -3.314535 3.498405 7 1 0 0.476504 -4.522829 3.360173 8 1 0 -0.767227 -6.720668 3.447479 9 1 0 -3.149324 -6.750038 2.647845 10 1 0 -4.132474 -4.589730 1.766145 11 1 0 -2.819081 -2.483185 2.112746 12 1 0 -1.472053 -3.267403 4.617243 13 1 0 -0.776235 -2.410880 3.178302 14 1 0 -3.497365 -3.011676 3.689058 15 8 0 -1.125323 -2.401092 0.188774 16 6 0 -1.872367 -4.608162 0.546438 17 6 0 -0.552351 -4.530001 1.034821 18 1 0 -2.379343 -5.507226 0.186198 19 1 0 0.175075 -5.346466 1.052377 20 6 0 -0.103321 -3.122821 0.834092 21 8 0 0.904799 -2.495601 1.112755 22 6 0 -2.216872 -3.271182 0.002652 23 8 0 -3.189312 -2.791262 -0.550415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392429 0.000000 3 C 2.390908 1.402331 0.000000 4 C 2.712421 2.406181 1.400145 0.000000 5 C 2.515667 2.910088 2.508389 1.488061 0.000000 6 C 1.490917 2.481498 2.867037 2.512859 1.517844 7 H 1.100513 2.173655 3.396900 3.798640 3.492601 8 H 2.174767 1.098706 2.177618 3.406109 4.005813 9 H 3.393869 2.174662 1.102833 2.181505 3.491807 10 H 3.802157 3.409922 2.182545 1.102945 2.201925 11 H 3.223920 3.801280 3.381430 2.150365 1.121465 12 H 2.104845 2.876436 3.324284 3.158197 2.152506 13 H 2.161013 3.408941 3.871442 3.356933 2.185567 14 H 3.313566 3.569531 3.051518 2.123306 1.123828 15 O 3.744803 4.548607 4.524406 3.676211 3.278545 16 C 2.939269 2.984551 2.640079 2.193049 2.831450 17 C 2.167535 2.631446 2.988992 2.916544 3.137454 18 H 3.619696 3.242943 2.624951 2.445565 3.518017 19 H 2.417956 2.660377 3.319565 3.655897 4.025984 20 C 2.818359 3.769627 4.155327 3.711781 3.361156 21 O 3.308454 4.482441 5.108043 4.741158 4.146951 22 C 3.805664 4.190610 3.775375 2.828155 2.937853 23 O 4.885419 5.178763 4.521516 3.382824 3.503388 6 7 8 9 10 6 C 0.000000 7 H 2.208011 0.000000 8 H 3.458803 2.526852 0.000000 9 H 3.962955 4.314452 2.512900 0.000000 10 H 3.504012 4.877301 4.323501 2.531977 0.000000 11 H 2.172907 4.071498 4.893657 4.312938 2.506525 12 H 1.124805 2.636891 3.713511 4.338262 4.117663 13 H 1.125758 2.462267 4.318195 4.974056 4.243337 14 H 2.160824 4.264198 4.611793 3.896230 2.567335 15 O 3.441823 4.138283 5.422742 5.390450 4.039950 16 C 3.262452 3.666275 3.755004 3.261007 2.568289 17 C 2.865179 2.542804 3.265901 3.778185 3.654543 18 H 4.099353 4.381667 3.835011 2.863068 2.532094 19 H 3.533821 2.468838 2.917683 3.945524 4.431376 20 C 2.954766 2.945726 4.496117 5.071937 4.388008 21 O 3.394149 3.056792 5.108600 6.073933 5.494217 22 C 3.597985 4.482615 5.085987 4.468664 2.918563 23 O 4.470998 5.632870 6.106544 5.089438 3.080664 11 12 13 14 15 11 H 0.000000 12 H 2.949913 0.000000 13 H 2.305180 1.813379 0.000000 14 H 1.795587 2.242502 2.833086 0.000000 15 O 2.564610 4.525710 3.009857 4.272164 0.000000 16 C 2.804481 4.304571 3.599480 3.881423 2.357362 17 C 3.238741 3.908164 3.022467 4.245397 2.361429 18 H 3.612448 5.047191 4.594562 4.443847 3.349723 19 H 4.276416 4.443400 3.747294 5.088237 3.333478 20 C 3.069111 4.025737 2.540668 4.436521 1.407770 21 O 3.855829 4.304246 2.664496 5.126668 2.232503 22 C 2.331543 4.674315 3.591700 3.911086 1.408253 23 O 2.706364 5.466294 4.457685 4.256361 2.226810 16 17 18 19 20 16 C 0.000000 17 C 1.409634 0.000000 18 H 1.093213 2.238979 0.000000 19 H 2.234521 1.093651 2.702066 0.000000 20 C 2.327768 1.490663 3.359379 2.251611 0.000000 21 O 3.535008 2.503626 4.551261 2.943395 1.219575 22 C 1.483881 2.328225 2.249440 3.336187 2.276050 23 O 2.497710 3.534084 2.928328 4.518530 3.398548 21 22 23 21 O 0.000000 22 C 3.402747 0.000000 23 O 4.428916 1.217310 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471766 -1.277322 0.025020 2 6 0 -2.343247 -0.492266 -0.725356 3 6 0 -2.241364 0.900147 -0.593676 4 6 0 -1.254349 1.416611 0.254540 5 6 0 -0.848810 0.677507 1.480749 6 6 0 -1.089365 -0.818467 1.391056 7 1 0 -1.375143 -2.356629 -0.167053 8 1 0 -2.983133 -0.935275 -1.500884 9 1 0 -2.803804 1.560954 -1.274289 10 1 0 -0.997640 2.489138 0.238045 11 1 0 0.229565 0.877786 1.714587 12 1 0 -1.953076 -1.075639 2.064147 13 1 0 -0.192347 -1.387936 1.763073 14 1 0 -1.438658 1.089008 2.344309 15 8 0 2.083619 -0.123679 0.252817 16 6 0 0.348178 0.746655 -1.084314 17 6 0 0.250560 -0.658628 -1.136453 18 1 0 -0.000320 1.450493 -1.844758 19 1 0 -0.121956 -1.245401 -1.980848 20 6 0 1.330841 -1.196430 -0.261332 21 8 0 1.669942 -2.311942 0.096450 22 6 0 1.511830 1.072088 -0.222971 23 8 0 2.056621 2.099887 0.135745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220416 0.8831309 0.6787889 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8791143783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998220 -0.040231 0.000102 0.044025 Ang= -6.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.493420696778E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -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 -0.000204996 0.000189895 0.001916933 2 6 -0.005392797 0.000955519 -0.001155052 3 6 -0.001791065 0.005681580 -0.002913735 4 6 0.003015179 -0.009148157 0.002467116 5 6 -0.000693535 -0.001009934 -0.000217192 6 6 0.003226107 -0.000598259 -0.000374410 7 1 0.000913054 -0.000061519 0.000557173 8 1 -0.000048389 -0.000241987 -0.000721825 9 1 0.000635322 0.002604672 0.000439785 10 1 0.000337975 -0.001077187 0.001045113 11 1 -0.001096247 0.001971107 -0.000507087 12 1 0.001656959 0.001840172 0.001671305 13 1 -0.001294789 -0.001784117 -0.000128432 14 1 -0.001481628 -0.000074696 0.000789298 15 8 0.001453325 0.001788258 0.001043184 16 6 0.003360169 -0.002804110 0.001599983 17 6 -0.000999106 0.000828946 -0.003560705 18 1 0.000701651 0.000845021 0.000064045 19 1 -0.000608056 0.000514421 0.000901263 20 6 -0.000229643 -0.001920649 0.000885897 21 8 0.002402410 0.000981644 -0.000411615 22 6 0.002987586 -0.002054229 0.000143020 23 8 -0.006849486 0.002573609 -0.003534061 ------------------------------------------------------------------- Cartesian Forces: Max 0.009148157 RMS 0.002282849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009381583 RMS 0.001250200 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07170 0.00102 0.00382 0.00964 0.01473 Eigenvalues --- 0.01981 0.02060 0.02417 0.02503 0.02764 Eigenvalues --- 0.03140 0.03276 0.03580 0.03919 0.04141 Eigenvalues --- 0.04329 0.04790 0.05329 0.05880 0.06288 Eigenvalues --- 0.06775 0.07050 0.07565 0.07766 0.07832 Eigenvalues --- 0.08712 0.09692 0.10331 0.11116 0.12021 Eigenvalues --- 0.13270 0.14632 0.15693 0.16020 0.17093 Eigenvalues --- 0.18897 0.19155 0.21249 0.23018 0.25105 Eigenvalues --- 0.27048 0.28670 0.28770 0.31233 0.31313 Eigenvalues --- 0.31436 0.31637 0.32455 0.32869 0.32892 Eigenvalues --- 0.33051 0.33063 0.34124 0.34215 0.35806 Eigenvalues --- 0.37059 0.43099 0.45882 0.50476 0.54601 Eigenvalues --- 0.62375 0.98829 1.017191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 R1 D94 1 0.49827 0.45598 0.22649 -0.15756 0.15606 D87 D1 D7 D80 D95 1 -0.15015 -0.14862 0.14698 -0.14577 0.14051 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06708 -0.15756 0.00344 -0.07170 2 R2 0.01266 -0.01962 -0.00135 0.00102 3 R3 0.00892 -0.00359 -0.00104 0.00382 4 R4 -0.21553 0.49827 0.00047 0.00964 5 R5 -0.03961 0.09031 -0.00092 0.01473 6 R6 -0.00297 -0.00294 0.00022 0.01981 7 R7 0.06266 -0.12611 -0.00060 0.02060 8 R8 -0.00434 -0.00016 -0.00001 0.02417 9 R9 0.02829 -0.01438 -0.00007 0.02503 10 R10 0.00809 0.00167 0.00028 0.02764 11 R11 -0.22524 0.45598 -0.00096 0.03140 12 R12 0.00678 0.02440 0.00006 0.03276 13 R13 -0.00079 -0.00434 0.00026 0.03580 14 R14 -0.00273 0.00421 0.00034 0.03919 15 R15 -0.00263 0.01065 -0.00045 0.04141 16 R16 -0.00578 -0.01912 -0.00073 0.04329 17 R17 0.35849 0.22649 -0.00047 0.04790 18 R18 -0.00398 0.00787 -0.00037 0.05329 19 R19 -0.00212 0.02717 -0.00010 0.05880 20 R20 0.06818 -0.13293 -0.00082 0.06288 21 R21 0.01445 -0.01180 -0.00022 0.06775 22 R22 0.01335 0.03654 0.00007 0.07050 23 R23 0.01429 -0.00919 0.00012 0.07565 24 R24 0.01584 0.01485 0.00103 0.07766 25 R25 0.00070 0.02349 -0.00124 0.07832 26 R26 0.00143 0.00977 0.00048 0.08712 27 A1 -0.05201 0.03460 -0.00105 0.09692 28 A2 -0.01133 0.01156 -0.00050 0.10331 29 A3 0.08275 -0.09867 -0.00055 0.11116 30 A4 -0.00488 0.02700 0.00015 0.12021 31 A5 0.05771 -0.04100 0.00165 0.13270 32 A6 0.02571 -0.03881 -0.00193 0.14632 33 A7 -0.01626 0.03467 -0.00068 0.15693 34 A8 -0.01052 -0.00938 0.00002 0.16020 35 A9 0.03231 -0.02342 0.00038 0.17093 36 A10 -0.01873 0.02365 -0.00061 0.18897 37 A11 0.03164 -0.02585 0.00061 0.19155 38 A12 -0.00726 0.00170 0.00208 0.21249 39 A13 -0.04774 0.01493 -0.00029 0.23018 40 A14 -0.01623 0.00325 -0.00061 0.25105 41 A15 0.09177 -0.06446 -0.00145 0.27048 42 A16 0.00010 0.02506 0.00284 0.28670 43 A17 0.05228 -0.02195 0.00261 0.28770 44 A18 0.04079 -0.03977 -0.00047 0.31233 45 A19 -0.01577 0.01019 0.00082 0.31313 46 A20 -0.00608 0.00648 0.00124 0.31436 47 A21 0.00817 -0.00829 0.00103 0.31637 48 A22 0.00568 0.00338 -0.00303 0.32455 49 A23 0.00349 -0.00801 0.00229 0.32869 50 A24 0.00613 -0.00524 0.00311 0.32892 51 A25 -0.01685 0.02379 -0.00179 0.33051 52 A26 0.00506 -0.01746 -0.00057 0.33063 53 A27 -0.01045 -0.00129 0.00085 0.34124 54 A28 0.00731 -0.02030 -0.00174 0.34215 55 A29 0.01440 0.01271 -0.00072 0.35806 56 A30 0.00151 -0.00059 0.00389 0.37059 57 A31 -0.03682 0.03307 0.00260 0.43099 58 A32 0.00545 -0.00592 0.00688 0.45882 59 A33 0.00426 -0.02542 -0.00118 0.50476 60 A34 0.09367 -0.06694 -0.00577 0.54601 61 A35 0.10038 -0.02040 -0.00363 0.62375 62 A36 -0.05608 0.03234 0.00595 0.98829 63 A37 -0.00563 0.01786 0.00556 1.01719 64 A38 -0.03177 0.00410 0.000001000.00000 65 A39 -0.00312 0.01139 0.000001000.00000 66 A40 0.08911 -0.09610 0.000001000.00000 67 A41 0.11124 -0.05128 0.000001000.00000 68 A42 -0.05424 0.03029 0.000001000.00000 69 A43 -0.02134 0.03315 0.000001000.00000 70 A44 -0.02565 0.00812 0.000001000.00000 71 A45 0.07434 -0.01978 0.000001000.00000 72 A46 -0.12371 0.01459 0.000001000.00000 73 A47 0.07098 -0.00762 0.000001000.00000 74 A48 0.01541 -0.01946 0.000001000.00000 75 A49 -0.00621 -0.00155 0.000001000.00000 76 A50 -0.00899 0.02080 0.000001000.00000 77 A51 0.00626 -0.02506 0.000001000.00000 78 A52 -0.00132 0.01637 0.000001000.00000 79 A53 -0.00502 0.00855 0.000001000.00000 80 D1 0.14021 -0.14862 0.000001000.00000 81 D2 0.18325 -0.13704 0.000001000.00000 82 D3 -0.04388 0.05387 0.000001000.00000 83 D4 -0.00084 0.06546 0.000001000.00000 84 D5 0.03556 -0.05072 0.000001000.00000 85 D6 0.07861 -0.03913 0.000001000.00000 86 D7 -0.14576 0.14698 0.000001000.00000 87 D8 -0.14307 0.12415 0.000001000.00000 88 D9 -0.14378 0.11297 0.000001000.00000 89 D10 0.03037 -0.04202 0.000001000.00000 90 D11 0.03305 -0.06485 0.000001000.00000 91 D12 0.03234 -0.07603 0.000001000.00000 92 D13 -0.02967 0.01679 0.000001000.00000 93 D14 -0.02699 -0.00604 0.000001000.00000 94 D15 -0.02770 -0.01722 0.000001000.00000 95 D16 -0.00994 0.01610 0.000001000.00000 96 D17 0.01221 0.02080 0.000001000.00000 97 D18 0.01288 0.03420 0.000001000.00000 98 D19 0.01219 0.01328 0.000001000.00000 99 D20 0.03434 0.01799 0.000001000.00000 100 D21 0.03500 0.03138 0.000001000.00000 101 D22 -0.00431 0.00636 0.000001000.00000 102 D23 0.01784 0.01107 0.000001000.00000 103 D24 0.01851 0.02446 0.000001000.00000 104 D25 0.01696 0.02306 0.000001000.00000 105 D26 0.05021 0.02032 0.000001000.00000 106 D27 -0.02186 0.01027 0.000001000.00000 107 D28 0.01139 0.00754 0.000001000.00000 108 D29 -0.16875 0.11026 0.000001000.00000 109 D30 0.04290 -0.03800 0.000001000.00000 110 D31 -0.05896 0.04762 0.000001000.00000 111 D32 -0.20654 0.11601 0.000001000.00000 112 D33 0.00511 -0.03225 0.000001000.00000 113 D34 -0.09675 0.05338 0.000001000.00000 114 D35 0.15049 -0.10890 0.000001000.00000 115 D36 0.14175 -0.09204 0.000001000.00000 116 D37 0.15040 -0.09949 0.000001000.00000 117 D38 -0.05297 0.02770 0.000001000.00000 118 D39 -0.06171 0.04456 0.000001000.00000 119 D40 -0.05306 0.03711 0.000001000.00000 120 D41 0.02076 -0.02255 0.000001000.00000 121 D42 0.01202 -0.00569 0.000001000.00000 122 D43 0.02068 -0.01314 0.000001000.00000 123 D44 0.02013 0.01288 0.000001000.00000 124 D45 -0.00469 0.01749 0.000001000.00000 125 D46 -0.01170 0.00807 0.000001000.00000 126 D47 -0.00334 0.01233 0.000001000.00000 127 D48 -0.02816 0.01694 0.000001000.00000 128 D49 -0.03516 0.00753 0.000001000.00000 129 D50 0.01746 0.02424 0.000001000.00000 130 D51 -0.00736 0.02885 0.000001000.00000 131 D52 -0.01436 0.01944 0.000001000.00000 132 D53 0.00304 -0.01832 0.000001000.00000 133 D54 0.00198 0.00260 0.000001000.00000 134 D55 -0.01230 0.00820 0.000001000.00000 135 D56 0.01813 -0.03681 0.000001000.00000 136 D57 0.01708 -0.01588 0.000001000.00000 137 D58 0.00279 -0.01029 0.000001000.00000 138 D59 0.00563 -0.02784 0.000001000.00000 139 D60 0.00457 -0.00691 0.000001000.00000 140 D61 -0.00971 -0.00132 0.000001000.00000 141 D62 -0.02481 0.05194 0.000001000.00000 142 D63 -0.00579 0.01239 0.000001000.00000 143 D64 -0.02343 0.03014 0.000001000.00000 144 D65 -0.01648 0.00834 0.000001000.00000 145 D66 -0.02497 0.02818 0.000001000.00000 146 D67 -0.02877 0.00872 0.000001000.00000 147 D68 0.10992 -0.02915 0.000001000.00000 148 D69 0.00648 -0.02300 0.000001000.00000 149 D70 -0.00505 -0.01101 0.000001000.00000 150 D71 -0.01095 0.01947 0.000001000.00000 151 D72 -0.00186 0.03449 0.000001000.00000 152 D73 -0.00434 -0.01617 0.000001000.00000 153 D74 0.08431 -0.11981 0.000001000.00000 154 D75 -0.11967 0.02272 0.000001000.00000 155 D76 -0.10642 0.07851 0.000001000.00000 156 D77 -0.01777 -0.02513 0.000001000.00000 157 D78 -0.22175 0.11740 0.000001000.00000 158 D79 0.10689 -0.04213 0.000001000.00000 159 D80 0.19555 -0.14577 0.000001000.00000 160 D81 -0.00843 -0.00324 0.000001000.00000 161 D82 0.05356 -0.04021 0.000001000.00000 162 D83 0.04202 -0.05933 0.000001000.00000 163 D84 0.01204 -0.00980 0.000001000.00000 164 D85 0.00051 -0.02892 0.000001000.00000 165 D86 0.21927 -0.13103 0.000001000.00000 166 D87 0.20773 -0.15015 0.000001000.00000 167 D88 -0.03228 0.01359 0.000001000.00000 168 D89 -0.01761 -0.00196 0.000001000.00000 169 D90 0.03827 -0.00205 0.000001000.00000 170 D91 0.00165 0.01575 0.000001000.00000 171 D92 0.01632 0.00020 0.000001000.00000 172 D93 -0.16236 0.13826 0.000001000.00000 173 D94 -0.19898 0.15606 0.000001000.00000 174 D95 -0.18431 0.14051 0.000001000.00000 RFO step: Lambda0=1.644967240D-04 Lambda=-1.64019290D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03750739 RMS(Int)= 0.00122796 Iteration 2 RMS(Cart)= 0.00136206 RMS(Int)= 0.00039833 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00039833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63131 0.00047 0.00000 0.00306 0.00309 2.63440 R2 2.81742 -0.00157 0.00000 -0.00200 -0.00231 2.81511 R3 2.07967 0.00098 0.00000 0.00271 0.00271 2.08238 R4 4.09605 0.00078 0.00000 0.00850 0.00874 4.10479 R5 2.65002 -0.00272 0.00000 -0.00912 -0.00900 2.64102 R6 2.07625 0.00004 0.00000 0.00116 0.00116 2.07741 R7 2.64589 -0.00938 0.00000 -0.00944 -0.00936 2.63653 R8 2.08405 -0.00262 0.00000 -0.00533 -0.00533 2.07872 R9 2.81203 0.00124 0.00000 0.00304 0.00333 2.81536 R10 2.08426 -0.00082 0.00000 -0.00087 -0.00087 2.08340 R11 4.14426 0.00175 0.00000 -0.04113 -0.04138 4.10288 R12 2.86831 0.00270 0.00000 0.00690 0.00713 2.87544 R13 2.11926 0.00183 0.00000 0.00437 0.00437 2.12363 R14 2.12373 0.00152 0.00000 0.00330 0.00330 2.12703 R15 2.12557 0.00158 0.00000 0.00264 0.00264 2.12821 R16 2.12738 -0.00174 0.00000 -0.00426 -0.00368 2.12369 R17 4.80117 0.00082 0.00000 -0.14907 -0.14908 4.65208 R18 2.66030 0.00146 0.00000 0.00325 0.00312 2.66342 R19 2.66121 0.00301 0.00000 0.00232 0.00186 2.66307 R20 2.66382 -0.00201 0.00000 0.00147 0.00148 2.66530 R21 2.06587 -0.00104 0.00000 -0.00104 -0.00104 2.06483 R22 2.80413 0.00246 0.00000 0.00715 0.00698 2.81111 R23 2.06670 -0.00077 0.00000 -0.00173 -0.00173 2.06497 R24 2.81694 -0.00013 0.00000 -0.00345 -0.00355 2.81340 R25 2.30466 0.00240 0.00000 0.00175 0.00175 2.30641 R26 2.30038 0.00809 0.00000 0.00515 0.00515 2.30553 A1 2.07233 -0.00084 0.00000 0.00998 0.00991 2.08224 A2 2.11045 0.00113 0.00000 -0.00648 -0.00647 2.10398 A3 1.61843 -0.00064 0.00000 0.00423 0.00446 1.62289 A4 2.02554 -0.00017 0.00000 -0.00191 -0.00181 2.02372 A5 1.77145 0.00073 0.00000 -0.02315 -0.02379 1.74766 A6 1.68771 -0.00029 0.00000 0.01435 0.01477 1.70248 A7 2.05301 0.00050 0.00000 0.00669 0.00637 2.05938 A8 2.11479 0.00002 0.00000 -0.00534 -0.00519 2.10960 A9 2.10476 -0.00058 0.00000 -0.00276 -0.00261 2.10216 A10 2.06503 0.00162 0.00000 -0.00207 -0.00235 2.06268 A11 2.09434 -0.00019 0.00000 0.00580 0.00594 2.10028 A12 2.10874 -0.00140 0.00000 -0.00182 -0.00173 2.10700 A13 2.10378 0.00061 0.00000 -0.00863 -0.00926 2.09453 A14 2.11029 -0.00082 0.00000 -0.00759 -0.00784 2.10246 A15 1.60339 0.00031 0.00000 0.00951 0.00999 1.61338 A16 2.01738 0.00007 0.00000 0.00261 0.00261 2.01999 A17 1.72358 -0.00023 0.00000 0.01598 0.01551 1.73910 A18 1.68893 0.00029 0.00000 0.01414 0.01407 1.70300 A19 1.97975 -0.00079 0.00000 0.00309 0.00167 1.98141 A20 1.92322 0.00027 0.00000 -0.00066 -0.00034 1.92288 A21 1.88419 -0.00007 0.00000 -0.00731 -0.00677 1.87742 A22 1.91849 0.00053 0.00000 0.00032 0.00091 1.91940 A23 1.89981 0.00055 0.00000 0.00478 0.00504 1.90485 A24 1.85363 -0.00048 0.00000 -0.00050 -0.00073 1.85290 A25 1.98027 -0.00098 0.00000 0.00166 0.00004 1.98031 A26 1.85560 0.00041 0.00000 0.01177 0.01242 1.86802 A27 1.92993 -0.00008 0.00000 -0.00294 -0.00340 1.92653 A28 1.88775 0.00046 0.00000 0.01417 0.01413 1.90188 A29 1.93131 0.00078 0.00000 -0.00864 -0.00693 1.92438 A30 1.87386 -0.00058 0.00000 -0.01578 -0.01622 1.85765 A31 1.74799 0.00055 0.00000 0.07379 0.07404 1.82203 A32 1.88235 0.00006 0.00000 0.00121 0.00117 1.88351 A33 1.85097 -0.00003 0.00000 0.01693 0.01663 1.86760 A34 1.56584 -0.00015 0.00000 0.00571 0.00614 1.57198 A35 1.72305 0.00042 0.00000 0.00769 0.00740 1.73045 A36 2.20686 -0.00047 0.00000 -0.00665 -0.00681 2.20005 A37 1.86964 0.00059 0.00000 -0.00175 -0.00173 1.86790 A38 2.10897 -0.00023 0.00000 -0.00585 -0.00617 2.10280 A39 1.89628 -0.00014 0.00000 -0.01477 -0.01477 1.88150 A40 1.56072 0.00017 0.00000 -0.00413 -0.00413 1.55659 A41 1.72975 -0.00048 0.00000 0.01571 0.01559 1.74534 A42 2.19816 -0.00094 0.00000 0.00020 0.00016 2.19832 A43 1.86269 0.00128 0.00000 0.00352 0.00325 1.86594 A44 2.10197 -0.00016 0.00000 -0.00137 -0.00101 2.10096 A45 1.65792 0.00024 0.00000 -0.05556 -0.05547 1.60245 A46 1.63133 -0.00023 0.00000 -0.01436 -0.01550 1.61583 A47 1.43437 0.00032 0.00000 0.06635 0.06705 1.50142 A48 1.90393 -0.00040 0.00000 -0.00011 -0.00027 1.90366 A49 2.02770 0.00012 0.00000 -0.00227 -0.00200 2.02570 A50 2.35142 0.00028 0.00000 0.00259 0.00240 2.35382 A51 1.90530 -0.00154 0.00000 -0.00174 -0.00181 1.90349 A52 2.02156 0.00161 0.00000 0.00453 0.00456 2.02612 A53 2.35629 -0.00007 0.00000 -0.00276 -0.00273 2.35356 D1 0.61791 0.00029 0.00000 -0.00920 -0.00970 0.60821 D2 -2.67889 -0.00018 0.00000 -0.01961 -0.01990 -2.69879 D3 -2.94562 0.00055 0.00000 -0.00530 -0.00567 -2.95129 D4 0.04076 0.00008 0.00000 -0.01571 -0.01587 0.02490 D5 -1.20939 -0.00002 0.00000 0.01320 0.01339 -1.19600 D6 1.77700 -0.00049 0.00000 0.00279 0.00319 1.78018 D7 -0.69838 0.00117 0.00000 0.07446 0.07463 -0.62375 D8 1.37431 0.00144 0.00000 0.10058 0.10046 1.47477 D9 -2.88017 0.00095 0.00000 0.08702 0.08646 -2.79371 D10 2.84502 0.00060 0.00000 0.07202 0.07206 2.91707 D11 -1.36548 0.00088 0.00000 0.09814 0.09789 -1.26759 D12 0.66323 0.00038 0.00000 0.08458 0.08388 0.74711 D13 1.04014 0.00059 0.00000 0.06876 0.06858 1.10872 D14 3.11283 0.00086 0.00000 0.09488 0.09441 -3.07594 D15 -1.14165 0.00036 0.00000 0.08133 0.08041 -1.06124 D16 0.99665 -0.00198 0.00000 0.00525 0.00514 1.00180 D17 -1.23802 -0.00099 0.00000 0.01048 0.01022 -1.22780 D18 2.93753 -0.00082 0.00000 0.01130 0.01068 2.94821 D19 -1.09874 -0.00107 0.00000 -0.00220 -0.00217 -1.10091 D20 2.94977 -0.00008 0.00000 0.00303 0.00290 2.95267 D21 0.84214 0.00010 0.00000 0.00385 0.00336 0.84550 D22 3.11847 -0.00098 0.00000 0.00121 0.00135 3.11982 D23 0.88380 0.00001 0.00000 0.00645 0.00642 0.89022 D24 -1.22384 0.00018 0.00000 0.00727 0.00688 -1.21696 D25 0.02625 -0.00012 0.00000 -0.01425 -0.01413 0.01212 D26 2.98367 -0.00010 0.00000 -0.00291 -0.00268 2.98100 D27 -2.96107 0.00030 0.00000 -0.00366 -0.00372 -2.96480 D28 -0.00365 0.00032 0.00000 0.00769 0.00772 0.00407 D29 -0.57323 -0.00019 0.00000 -0.02026 -0.01978 -0.59302 D30 2.92329 0.00026 0.00000 0.02434 0.02435 2.94764 D31 1.19487 -0.00018 0.00000 0.00292 0.00289 1.19777 D32 2.75411 -0.00035 0.00000 -0.03254 -0.03212 2.72199 D33 -0.03256 0.00010 0.00000 0.01207 0.01202 -0.02054 D34 -1.76097 -0.00033 0.00000 -0.00935 -0.00944 -1.77041 D35 0.44555 0.00031 0.00000 0.08094 0.08069 0.52624 D36 2.60478 0.00063 0.00000 0.08311 0.08284 2.68763 D37 -1.66116 0.00017 0.00000 0.07804 0.07800 -1.58315 D38 -3.03296 -0.00029 0.00000 0.03675 0.03666 -2.99631 D39 -0.87373 0.00003 0.00000 0.03892 0.03881 -0.83492 D40 1.14351 -0.00044 0.00000 0.03385 0.03397 1.17748 D41 -1.25473 -0.00006 0.00000 0.06185 0.06164 -1.19309 D42 0.90450 0.00026 0.00000 0.06402 0.06380 0.96830 D43 2.92174 -0.00020 0.00000 0.05896 0.05896 2.98070 D44 -1.08559 0.00010 0.00000 0.01410 0.01402 -1.07157 D45 1.14977 -0.00046 0.00000 0.01281 0.01288 1.16265 D46 -3.01834 -0.00068 0.00000 0.00854 0.00842 -3.00992 D47 1.03134 0.00076 0.00000 0.00930 0.00887 1.04021 D48 -3.01648 0.00020 0.00000 0.00801 0.00773 -3.00876 D49 -0.90140 -0.00002 0.00000 0.00374 0.00326 -0.89814 D50 3.07824 0.00085 0.00000 0.01871 0.01859 3.09682 D51 -0.96959 0.00029 0.00000 0.01742 0.01744 -0.95214 D52 1.14550 0.00007 0.00000 0.01315 0.01298 1.15848 D53 0.16425 -0.00011 0.00000 -0.09997 -0.09992 0.06433 D54 -1.88984 -0.00034 0.00000 -0.12499 -0.12504 -2.01489 D55 2.34530 -0.00036 0.00000 -0.10947 -0.10985 2.23546 D56 -1.99756 -0.00029 0.00000 -0.10159 -0.10139 -2.09895 D57 2.23153 -0.00052 0.00000 -0.12661 -0.12651 2.10502 D58 0.18349 -0.00054 0.00000 -0.11109 -0.11131 0.07218 D59 2.26212 -0.00033 0.00000 -0.10389 -0.10390 2.15822 D60 0.20802 -0.00056 0.00000 -0.12891 -0.12902 0.07900 D61 -1.84001 -0.00057 0.00000 -0.11339 -0.11382 -1.95384 D62 0.84007 -0.00054 0.00000 -0.04323 -0.04458 0.79549 D63 -1.36923 0.00022 0.00000 -0.03674 -0.03701 -1.40624 D64 2.85740 -0.00042 0.00000 -0.03968 -0.04070 2.81669 D65 1.72020 0.00003 0.00000 0.04485 0.04645 1.76665 D66 -0.19130 0.00043 0.00000 0.05190 0.05225 -0.13904 D67 -2.54213 0.00013 0.00000 0.05072 0.05027 -2.49186 D68 -1.63740 -0.00008 0.00000 0.00440 0.00522 -1.63218 D69 0.02802 -0.00028 0.00000 -0.03068 -0.03076 -0.00274 D70 -3.09879 -0.00056 0.00000 -0.04255 -0.04242 -3.14122 D71 -0.00575 0.00041 0.00000 0.02094 0.02104 0.01529 D72 -3.13960 0.00018 0.00000 0.01824 0.01810 -3.12150 D73 0.05841 -0.00046 0.00000 -0.01684 -0.01676 0.04166 D74 1.86290 -0.00085 0.00000 -0.03447 -0.03429 1.82860 D75 -1.79185 -0.00042 0.00000 -0.03011 -0.02970 -1.82155 D76 -1.71994 -0.00003 0.00000 -0.03520 -0.03530 -1.75524 D77 0.08455 -0.00041 0.00000 -0.05283 -0.05284 0.03171 D78 2.71299 0.00001 0.00000 -0.04848 -0.04825 2.66474 D79 1.88579 0.00022 0.00000 -0.00227 -0.00254 1.88325 D80 -2.59290 -0.00016 0.00000 -0.01990 -0.02008 -2.61299 D81 0.03553 0.00026 0.00000 -0.01554 -0.01549 0.02004 D82 1.89797 -0.00011 0.00000 0.01816 0.01764 1.91560 D83 -1.25348 0.00019 0.00000 0.02165 0.02141 -1.23207 D84 -0.01975 -0.00040 0.00000 -0.00262 -0.00275 -0.02250 D85 3.11199 -0.00010 0.00000 0.00086 0.00102 3.11301 D86 -2.72857 -0.00007 0.00000 0.02842 0.02810 -2.70047 D87 0.40317 0.00022 0.00000 0.03191 0.03187 0.43505 D88 -2.00783 -0.00004 0.00000 0.03782 0.03791 -1.96992 D89 1.11509 0.00031 0.00000 0.05274 0.05263 1.16772 D90 1.64386 0.00013 0.00000 -0.03518 -0.03533 1.60853 D91 -0.04040 0.00000 0.00000 0.02899 0.02901 -0.01139 D92 3.08253 0.00035 0.00000 0.04391 0.04373 3.12625 D93 -1.97681 0.00022 0.00000 -0.03067 -0.03074 -2.00754 D94 2.62212 0.00008 0.00000 0.03350 0.03361 2.65573 D95 -0.53814 0.00043 0.00000 0.04842 0.04832 -0.48982 Item Value Threshold Converged? Maximum Force 0.009382 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.206820 0.001800 NO RMS Displacement 0.037352 0.001200 NO Predicted change in Energy=-9.861848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622871 -4.566399 3.211745 2 6 0 -1.308120 -5.780152 3.237319 3 6 0 -2.625468 -5.799680 2.771050 4 6 0 -3.173277 -4.608573 2.293839 5 6 0 -2.783717 -3.309564 2.910598 6 6 0 -1.368395 -3.302654 3.469287 7 1 0 0.462815 -4.532140 3.397206 8 1 0 -0.783905 -6.719178 3.465202 9 1 0 -3.151318 -6.755720 2.631440 10 1 0 -4.133560 -4.612519 1.752254 11 1 0 -2.907275 -2.475374 2.167810 12 1 0 -1.416510 -3.169948 4.586605 13 1 0 -0.796270 -2.422155 3.068858 14 1 0 -3.510352 -3.097530 3.743640 15 8 0 -1.101866 -2.389463 0.210196 16 6 0 -1.866809 -4.594171 0.559819 17 6 0 -0.542842 -4.527399 1.041411 18 1 0 -2.366634 -5.486014 0.174208 19 1 0 0.172436 -5.353059 1.068490 20 6 0 -0.073220 -3.131289 0.825051 21 8 0 0.959523 -2.524326 1.058842 22 6 0 -2.202859 -3.248669 0.021699 23 8 0 -3.177806 -2.759452 -0.524770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394065 0.000000 3 C 2.392820 1.397568 0.000000 4 C 2.710885 2.396156 1.395192 0.000000 5 C 2.517852 2.896194 2.499038 1.489823 0.000000 6 C 1.489693 2.489064 2.881476 2.518869 1.521616 7 H 1.101946 2.172397 3.396501 3.800582 3.503063 8 H 2.173622 1.099319 2.172252 3.396446 3.991529 9 H 3.394544 2.171682 1.100010 2.173637 3.476932 10 H 3.802260 3.398809 2.172933 1.102485 2.204887 11 H 3.268132 3.823965 3.390328 2.153411 1.123777 12 H 2.114279 2.940321 3.416622 3.226863 2.167428 13 H 2.155984 3.400958 3.852574 3.321331 2.182312 14 H 3.282992 3.507514 3.005090 2.121036 1.125574 15 O 3.738688 4.550032 4.528677 3.681950 3.311704 16 C 2.929311 2.981223 2.630277 2.171150 2.831448 17 C 2.172160 2.641411 2.991267 2.914507 3.162041 18 H 3.621193 3.254170 2.628492 2.431751 3.521182 19 H 2.417621 2.660503 3.305518 3.639991 4.038326 20 C 2.838656 3.789524 4.173870 3.734978 3.424629 21 O 3.362890 4.526408 5.148957 4.790547 4.249405 22 C 3.795942 4.189174 3.774280 2.820225 2.947346 23 O 4.873838 5.174328 4.517797 3.371028 3.501384 6 7 8 9 10 6 C 0.000000 7 H 2.206845 0.000000 8 H 3.466163 2.518347 0.000000 9 H 3.975484 4.311921 2.510207 0.000000 10 H 3.508573 4.882519 4.311890 2.516164 0.000000 11 H 2.178620 4.135119 4.919533 4.312294 2.498770 12 H 1.126199 2.608084 3.775549 4.437340 4.182931 13 H 1.123810 2.478941 4.315281 4.951502 4.203408 14 H 2.169176 4.238418 4.541738 3.840345 2.578604 15 O 3.395089 4.146845 5.426103 5.396932 4.063384 16 C 3.222024 3.671752 3.758935 3.257894 2.561328 17 C 2.841852 2.561472 3.276702 3.781237 3.661393 18 H 4.076897 4.393561 3.854396 2.875043 2.524926 19 H 3.513140 2.486191 2.919778 3.931617 4.422390 20 C 2.949378 2.977532 4.510922 5.086672 4.420420 21 O 3.440239 3.121856 5.140710 6.105471 5.548051 22 C 3.547550 4.488560 5.090735 4.473224 2.929593 23 O 4.418318 5.637237 6.109835 5.092399 3.087420 11 12 13 14 15 11 H 0.000000 12 H 2.924958 0.000000 13 H 2.295879 1.802068 0.000000 14 H 1.798338 2.258320 2.877100 0.000000 15 O 2.664421 4.456581 2.875136 4.334443 0.000000 16 C 2.856135 4.294902 3.486973 3.883026 2.359684 17 C 3.327180 3.895429 2.933738 4.260597 2.360973 18 H 3.651123 5.073080 4.498030 4.444524 3.345080 19 H 4.355938 4.434846 3.678323 5.080036 3.338175 20 C 3.203919 3.994397 2.461776 4.509233 1.409420 21 O 4.022976 4.302032 2.670845 5.245616 2.233319 22 C 2.387464 4.632808 3.456414 3.947813 1.409238 23 O 2.721007 5.421884 4.324308 4.294672 2.233068 16 17 18 19 20 16 C 0.000000 17 C 1.410417 0.000000 18 H 1.092660 2.235442 0.000000 19 H 2.234541 1.092735 2.695235 0.000000 20 C 2.329664 1.488785 3.350832 2.248526 0.000000 21 O 3.538564 2.503938 4.540649 2.936210 1.220500 22 C 1.487575 2.330369 2.248509 3.341595 2.279148 23 O 2.502248 3.538587 2.929285 4.526522 3.405692 21 22 23 21 O 0.000000 22 C 3.406024 0.000000 23 O 4.436283 1.220034 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432800 -1.320351 0.069383 2 6 0 -2.333903 -0.585022 -0.699200 3 6 0 -2.273330 0.809315 -0.626045 4 6 0 -1.306507 1.384478 0.199182 5 6 0 -0.910611 0.708310 1.466319 6 6 0 -1.028476 -0.807627 1.408346 7 1 0 -1.319258 -2.405375 -0.085914 8 1 0 -2.962344 -1.076360 -1.455606 9 1 0 -2.857563 1.428151 -1.322993 10 1 0 -1.101435 2.466591 0.149670 11 1 0 0.136203 1.001327 1.751265 12 1 0 -1.815730 -1.141900 2.141024 13 1 0 -0.065637 -1.285612 1.736093 14 1 0 -1.578839 1.099452 2.283262 15 8 0 2.080543 -0.057666 0.268965 16 6 0 0.315101 0.726786 -1.086011 17 6 0 0.272744 -0.682696 -1.115013 18 1 0 -0.036037 1.397064 -1.874259 19 1 0 -0.091832 -1.296739 -1.942120 20 6 0 1.383632 -1.167214 -0.250346 21 8 0 1.794551 -2.265262 0.088853 22 6 0 1.467752 1.110265 -0.227395 23 8 0 1.971263 2.167421 0.115215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206025 0.8804064 0.6754091 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5410763654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.010050 -0.000224 -0.018259 Ang= 2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502830780260E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 0.000004589 0.000129782 0.000299775 2 6 -0.000971799 -0.000066059 -0.000478086 3 6 -0.000033749 0.000615421 -0.000258622 4 6 0.000221213 -0.001090775 0.000369201 5 6 0.000039100 -0.000132215 -0.000134581 6 6 0.000291586 -0.000061531 -0.000005763 7 1 0.000113958 0.000037175 -0.000090178 8 1 -0.000010195 -0.000041303 -0.000127086 9 1 0.000085578 0.000360463 0.000107199 10 1 0.000099715 -0.000128373 0.000039476 11 1 -0.000244129 0.000363570 0.000010666 12 1 0.000284031 0.000384806 0.000210572 13 1 -0.000185693 -0.000264949 -0.000479921 14 1 -0.000207405 -0.000227372 0.000240705 15 8 0.000218115 0.000290034 0.000219725 16 6 0.000773501 -0.000234422 0.000289305 17 6 -0.000233327 0.000157982 -0.000148276 18 1 0.000158591 0.000145821 -0.000078190 19 1 -0.000115642 0.000051890 0.000250652 20 6 0.000014590 -0.000264130 0.000415852 21 8 0.000276141 -0.000053056 -0.000261145 22 6 0.000469699 -0.000397366 0.000009581 23 8 -0.001048468 0.000424606 -0.000400860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090775 RMS 0.000335366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001187658 RMS 0.000181349 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 32 33 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07139 0.00146 0.00408 0.01038 0.01461 Eigenvalues --- 0.01975 0.02039 0.02395 0.02519 0.02723 Eigenvalues --- 0.03126 0.03308 0.03539 0.03856 0.04155 Eigenvalues --- 0.04310 0.04757 0.05322 0.05870 0.06370 Eigenvalues --- 0.06781 0.06984 0.07508 0.07691 0.07806 Eigenvalues --- 0.08723 0.09763 0.10289 0.11055 0.12103 Eigenvalues --- 0.13076 0.14654 0.15706 0.16018 0.17115 Eigenvalues --- 0.18874 0.19181 0.21348 0.22996 0.25108 Eigenvalues --- 0.27073 0.28714 0.28858 0.31228 0.31314 Eigenvalues --- 0.31436 0.31647 0.32450 0.32869 0.32884 Eigenvalues --- 0.33054 0.33064 0.34124 0.34218 0.35846 Eigenvalues --- 0.37107 0.43102 0.45886 0.50503 0.54643 Eigenvalues --- 0.62354 0.98895 1.017421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 R1 D94 1 0.49941 0.45414 0.22039 -0.15708 0.15621 D1 D87 D7 D80 D93 1 -0.15173 -0.15159 0.15015 -0.14555 0.14246 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06582 -0.15708 0.00026 -0.07139 2 R2 0.01273 -0.02012 -0.00058 0.00146 3 R3 0.00828 -0.00363 -0.00027 0.00408 4 R4 -0.20809 0.49941 0.00009 0.01038 5 R5 -0.03778 0.09033 -0.00019 0.01461 6 R6 -0.00311 -0.00302 0.00004 0.01975 7 R7 0.06311 -0.12591 -0.00007 0.02039 8 R8 -0.00333 -0.00033 0.00001 0.02395 9 R9 0.02605 -0.01315 0.00003 0.02519 10 R10 0.00809 0.00166 0.00010 0.02723 11 R11 -0.20995 0.45414 -0.00006 0.03126 12 R12 0.00454 0.02470 0.00006 0.03308 13 R13 -0.00152 -0.00409 0.00007 0.03539 14 R14 -0.00325 0.00449 -0.00002 0.03856 15 R15 -0.00301 0.01087 -0.00003 0.04155 16 R16 -0.00764 -0.01837 -0.00007 0.04310 17 R17 0.39098 0.22039 -0.00006 0.04757 18 R18 -0.00495 0.00788 -0.00007 0.05322 19 R19 -0.00227 0.02738 -0.00003 0.05870 20 R20 0.06756 -0.13379 -0.00013 0.06370 21 R21 0.01435 -0.01189 0.00007 0.06781 22 R22 0.01244 0.03616 -0.00006 0.06984 23 R23 0.01431 -0.00943 -0.00005 0.07508 24 R24 0.01755 0.01358 0.00007 0.07691 25 R25 0.00041 0.02308 0.00001 0.07806 26 R26 0.00054 0.01009 0.00006 0.08723 27 A1 -0.05211 0.03306 0.00000 0.09763 28 A2 -0.01045 0.01205 0.00010 0.10289 29 A3 0.08104 -0.09768 -0.00020 0.11055 30 A4 -0.00406 0.02733 -0.00009 0.12103 31 A5 0.06145 -0.04277 -0.00011 0.13076 32 A6 0.02116 -0.03793 -0.00010 0.14654 33 A7 -0.01680 0.03472 -0.00009 0.15706 34 A8 -0.00940 -0.00893 0.00002 0.16018 35 A9 0.03213 -0.02379 0.00016 0.17115 36 A10 -0.01854 0.02408 -0.00035 0.18874 37 A11 0.03028 -0.02648 0.00008 0.19181 38 A12 -0.00705 0.00171 0.00044 0.21348 39 A13 -0.04830 0.01663 0.00002 0.22996 40 A14 -0.01751 0.00558 -0.00009 0.25108 41 A15 0.09031 -0.06556 -0.00002 0.27073 42 A16 -0.00312 0.02628 0.00040 0.28714 43 A17 0.04943 -0.02014 0.00037 0.28858 44 A18 0.03735 -0.03994 -0.00007 0.31228 45 A19 -0.01730 0.01034 0.00015 0.31314 46 A20 -0.00528 0.00538 0.00020 0.31436 47 A21 0.00957 -0.00768 0.00018 0.31647 48 A22 0.00592 0.00306 -0.00047 0.32450 49 A23 0.00294 -0.00775 0.00039 0.32869 50 A24 0.00585 -0.00480 0.00032 0.32884 51 A25 -0.01405 0.02247 -0.00022 0.33054 52 A26 0.00178 -0.01830 -0.00012 0.33064 53 A27 -0.01152 0.00181 0.00012 0.34124 54 A28 0.00420 -0.01988 -0.00024 0.34218 55 A29 0.01547 0.01238 -0.00016 0.35846 56 A30 0.00511 -0.00140 0.00063 0.37107 57 A31 -0.05120 0.03592 0.00042 0.43102 58 A32 0.00540 -0.00646 0.00099 0.45886 59 A33 0.00123 -0.02481 -0.00036 0.50503 60 A34 0.09200 -0.06609 -0.00056 0.54643 61 A35 0.09888 -0.02275 -0.00062 0.62354 62 A36 -0.05637 0.03295 0.00093 0.98895 63 A37 -0.00707 0.01858 0.00064 1.01742 64 A38 -0.03325 0.00679 0.000001000.00000 65 A39 -0.00151 0.01042 0.000001000.00000 66 A40 0.08806 -0.09667 0.000001000.00000 67 A41 0.10837 -0.05031 0.000001000.00000 68 A42 -0.05259 0.03044 0.000001000.00000 69 A43 -0.02025 0.03262 0.000001000.00000 70 A44 -0.02653 0.00814 0.000001000.00000 71 A45 0.08420 -0.01590 0.000001000.00000 72 A46 -0.11832 0.01230 0.000001000.00000 73 A47 0.05730 -0.00868 0.000001000.00000 74 A48 0.01436 -0.01908 0.000001000.00000 75 A49 -0.00688 -0.00146 0.000001000.00000 76 A50 -0.00744 0.02049 0.000001000.00000 77 A51 0.00783 -0.02584 0.000001000.00000 78 A52 -0.00283 0.01688 0.000001000.00000 79 A53 -0.00506 0.00887 0.000001000.00000 80 D1 0.14165 -0.15173 0.000001000.00000 81 D2 0.18519 -0.14026 0.000001000.00000 82 D3 -0.04031 0.05145 0.000001000.00000 83 D4 0.00324 0.06292 0.000001000.00000 84 D5 0.03224 -0.05066 0.000001000.00000 85 D6 0.07578 -0.03918 0.000001000.00000 86 D7 -0.15825 0.15015 0.000001000.00000 87 D8 -0.16033 0.12654 0.000001000.00000 88 D9 -0.15923 0.11562 0.000001000.00000 89 D10 0.01638 -0.04026 0.000001000.00000 90 D11 0.01431 -0.06388 0.000001000.00000 91 D12 0.01541 -0.07479 0.000001000.00000 92 D13 -0.04020 0.01847 0.000001000.00000 93 D14 -0.04228 -0.00515 0.000001000.00000 94 D15 -0.04118 -0.01607 0.000001000.00000 95 D16 -0.01198 0.01430 0.000001000.00000 96 D17 0.01013 0.01735 0.000001000.00000 97 D18 0.01028 0.03251 0.000001000.00000 98 D19 0.01218 0.01061 0.000001000.00000 99 D20 0.03429 0.01367 0.000001000.00000 100 D21 0.03444 0.02882 0.000001000.00000 101 D22 -0.00448 0.00295 0.000001000.00000 102 D23 0.01763 0.00600 0.000001000.00000 103 D24 0.01778 0.02116 0.000001000.00000 104 D25 0.02083 0.02291 0.000001000.00000 105 D26 0.05036 0.01876 0.000001000.00000 106 D27 -0.01844 0.01005 0.000001000.00000 107 D28 0.01109 0.00590 0.000001000.00000 108 D29 -0.16330 0.10816 0.000001000.00000 109 D30 0.03612 -0.03747 0.000001000.00000 110 D31 -0.05962 0.04810 0.000001000.00000 111 D32 -0.19678 0.11522 0.000001000.00000 112 D33 0.00263 -0.03041 0.000001000.00000 113 D34 -0.09311 0.05516 0.000001000.00000 114 D35 0.13398 -0.10669 0.000001000.00000 115 D36 0.12499 -0.09093 0.000001000.00000 116 D37 0.13449 -0.09809 0.000001000.00000 117 D38 -0.05895 0.02788 0.000001000.00000 118 D39 -0.06793 0.04363 0.000001000.00000 119 D40 -0.05843 0.03648 0.000001000.00000 120 D41 0.00946 -0.02113 0.000001000.00000 121 D42 0.00048 -0.00538 0.000001000.00000 122 D43 0.00998 -0.01254 0.000001000.00000 123 D44 0.01729 0.01037 0.000001000.00000 124 D45 -0.00711 0.01404 0.000001000.00000 125 D46 -0.01394 0.00627 0.000001000.00000 126 D47 -0.00454 0.00969 0.000001000.00000 127 D48 -0.02893 0.01337 0.000001000.00000 128 D49 -0.03576 0.00560 0.000001000.00000 129 D50 0.01387 0.02177 0.000001000.00000 130 D51 -0.01052 0.02545 0.000001000.00000 131 D52 -0.01735 0.01768 0.000001000.00000 132 D53 0.02205 -0.02258 0.000001000.00000 133 D54 0.02584 -0.00008 0.000001000.00000 134 D55 0.00843 0.00617 0.000001000.00000 135 D56 0.03707 -0.03956 0.000001000.00000 136 D57 0.04086 -0.01706 0.000001000.00000 137 D58 0.02345 -0.01081 0.000001000.00000 138 D59 0.02499 -0.03105 0.000001000.00000 139 D60 0.02879 -0.00855 0.000001000.00000 140 D61 0.01138 -0.00230 0.000001000.00000 141 D62 -0.01200 0.05494 0.000001000.00000 142 D63 0.00324 0.01557 0.000001000.00000 143 D64 -0.01291 0.03346 0.000001000.00000 144 D65 -0.02453 0.00607 0.000001000.00000 145 D66 -0.03805 0.02551 0.000001000.00000 146 D67 -0.03657 0.00558 0.000001000.00000 147 D68 0.10695 -0.02903 0.000001000.00000 148 D69 0.01167 -0.02253 0.000001000.00000 149 D70 0.00208 -0.01160 0.000001000.00000 150 D71 -0.01505 0.02042 0.000001000.00000 151 D72 -0.00464 0.03577 0.000001000.00000 152 D73 -0.00137 -0.01247 0.000001000.00000 153 D74 0.08870 -0.11754 0.000001000.00000 154 D75 -0.11445 0.02609 0.000001000.00000 155 D76 -0.09734 0.07966 0.000001000.00000 156 D77 -0.00728 -0.02541 0.000001000.00000 157 D78 -0.21042 0.11822 0.000001000.00000 158 D79 0.10709 -0.04048 0.000001000.00000 159 D80 0.19715 -0.14555 0.000001000.00000 160 D81 -0.00599 -0.00192 0.000001000.00000 161 D82 0.05098 -0.04178 0.000001000.00000 162 D83 0.03782 -0.06123 0.000001000.00000 163 D84 0.01313 -0.01137 0.000001000.00000 164 D85 -0.00003 -0.03082 0.000001000.00000 165 D86 0.21235 -0.13214 0.000001000.00000 166 D87 0.19919 -0.15159 0.000001000.00000 167 D88 -0.03867 0.01350 0.000001000.00000 168 D89 -0.02649 -0.00043 0.000001000.00000 169 D90 0.04562 0.00124 0.000001000.00000 170 D91 -0.00330 0.01500 0.000001000.00000 171 D92 0.00888 0.00107 0.000001000.00000 172 D93 -0.15315 0.14246 0.000001000.00000 173 D94 -0.20206 0.15621 0.000001000.00000 174 D95 -0.18989 0.14229 0.000001000.00000 RFO step: Lambda0=9.733439766D-07 Lambda=-2.32925047D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02934795 RMS(Int)= 0.00057510 Iteration 2 RMS(Cart)= 0.00066451 RMS(Int)= 0.00020624 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00020624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63440 0.00026 0.00000 0.00011 0.00014 2.63454 R2 2.81511 -0.00012 0.00000 -0.00030 -0.00052 2.81459 R3 2.08238 0.00010 0.00000 0.00044 0.00044 2.08282 R4 4.10479 -0.00026 0.00000 0.00149 0.00147 4.10626 R5 2.64102 -0.00061 0.00000 -0.00211 -0.00199 2.63903 R6 2.07741 0.00000 0.00000 0.00033 0.00033 2.07774 R7 2.63653 -0.00113 0.00000 -0.00025 -0.00016 2.63637 R8 2.07872 -0.00037 0.00000 -0.00081 -0.00081 2.07791 R9 2.81536 0.00011 0.00000 -0.00064 -0.00045 2.81490 R10 2.08340 -0.00011 0.00000 -0.00007 -0.00007 2.08333 R11 4.10288 0.00025 0.00000 -0.00688 -0.00700 4.09587 R12 2.87544 0.00028 0.00000 0.00026 0.00039 2.87583 R13 2.12363 0.00029 0.00000 0.00040 0.00040 2.12403 R14 2.12703 0.00027 0.00000 0.00086 0.00086 2.12789 R15 2.12821 0.00024 0.00000 -0.00020 -0.00020 2.12801 R16 2.12369 -0.00014 0.00000 0.00226 0.00254 2.12623 R17 4.65208 -0.00011 0.00000 -0.07811 -0.07802 4.57406 R18 2.66342 0.00017 0.00000 0.00125 0.00125 2.66467 R19 2.66307 0.00039 0.00000 -0.00016 -0.00037 2.66270 R20 2.66530 -0.00044 0.00000 -0.00028 -0.00041 2.66490 R21 2.06483 -0.00016 0.00000 0.00014 0.00014 2.06497 R22 2.81111 0.00027 0.00000 0.00196 0.00183 2.81294 R23 2.06497 -0.00011 0.00000 -0.00016 -0.00016 2.06481 R24 2.81340 -0.00015 0.00000 -0.00150 -0.00153 2.81186 R25 2.30641 0.00016 0.00000 0.00041 0.00041 2.30682 R26 2.30553 0.00119 0.00000 0.00075 0.00075 2.30628 A1 2.08224 -0.00010 0.00000 0.00783 0.00784 2.09008 A2 2.10398 0.00016 0.00000 -0.00201 -0.00197 2.10200 A3 1.62289 -0.00012 0.00000 -0.00510 -0.00500 1.61790 A4 2.02372 -0.00001 0.00000 -0.00161 -0.00169 2.02203 A5 1.74766 0.00012 0.00000 -0.00715 -0.00752 1.74014 A6 1.70248 -0.00013 0.00000 0.00187 0.00210 1.70458 A7 2.05938 0.00008 0.00000 0.00226 0.00211 2.06149 A8 2.10960 0.00001 0.00000 -0.00199 -0.00191 2.10770 A9 2.10216 -0.00010 0.00000 -0.00045 -0.00037 2.10179 A10 2.06268 0.00019 0.00000 -0.00141 -0.00151 2.06118 A11 2.10028 -0.00003 0.00000 0.00127 0.00132 2.10160 A12 2.10700 -0.00016 0.00000 0.00056 0.00060 2.10760 A13 2.09453 0.00013 0.00000 -0.00449 -0.00460 2.08993 A14 2.10246 -0.00013 0.00000 -0.00052 -0.00053 2.10192 A15 1.61338 -0.00002 0.00000 0.00562 0.00578 1.61916 A16 2.01999 -0.00001 0.00000 0.00119 0.00130 2.02129 A17 1.73910 -0.00006 0.00000 0.00242 0.00210 1.74120 A18 1.70300 0.00008 0.00000 0.00168 0.00173 1.70473 A19 1.98141 -0.00008 0.00000 0.00126 0.00075 1.98216 A20 1.92288 0.00004 0.00000 0.00085 0.00092 1.92380 A21 1.87742 -0.00007 0.00000 -0.00440 -0.00416 1.87326 A22 1.91940 0.00005 0.00000 0.00010 0.00033 1.91973 A23 1.90485 0.00008 0.00000 0.00045 0.00053 1.90538 A24 1.85290 -0.00003 0.00000 0.00168 0.00160 1.85450 A25 1.98031 -0.00018 0.00000 0.00051 0.00002 1.98034 A26 1.86802 0.00010 0.00000 0.00503 0.00531 1.87332 A27 1.92653 -0.00006 0.00000 -0.00192 -0.00236 1.92417 A28 1.90188 0.00006 0.00000 0.00308 0.00308 1.90496 A29 1.92438 0.00016 0.00000 -0.00282 -0.00206 1.92232 A30 1.85765 -0.00007 0.00000 -0.00384 -0.00396 1.85369 A31 1.82203 0.00007 0.00000 0.03759 0.03716 1.85919 A32 1.88351 -0.00005 0.00000 0.00005 0.00010 1.88362 A33 1.86760 0.00001 0.00000 0.00674 0.00635 1.87395 A34 1.57198 -0.00003 0.00000 -0.00607 -0.00575 1.56623 A35 1.73045 0.00002 0.00000 0.00973 0.00962 1.74007 A36 2.20005 -0.00008 0.00000 -0.00108 -0.00109 2.19896 A37 1.86790 0.00013 0.00000 -0.00086 -0.00077 1.86714 A38 2.10280 -0.00005 0.00000 -0.00267 -0.00275 2.10005 A39 1.88150 0.00001 0.00000 -0.00522 -0.00535 1.87615 A40 1.55659 0.00000 0.00000 0.00378 0.00387 1.56046 A41 1.74534 -0.00003 0.00000 -0.00517 -0.00525 1.74009 A42 2.19832 -0.00012 0.00000 0.00082 0.00081 2.19913 A43 1.86594 0.00016 0.00000 0.00147 0.00132 1.86726 A44 2.10096 -0.00004 0.00000 0.00071 0.00092 2.10188 A45 1.60245 -0.00006 0.00000 -0.05171 -0.05166 1.55079 A46 1.61583 -0.00001 0.00000 -0.00272 -0.00340 1.61243 A47 1.50142 0.00011 0.00000 0.04601 0.04647 1.54789 A48 1.90366 -0.00001 0.00000 -0.00033 -0.00041 1.90325 A49 2.02570 0.00001 0.00000 0.00004 0.00025 2.02595 A50 2.35382 0.00000 0.00000 0.00032 0.00016 2.35398 A51 1.90349 -0.00024 0.00000 -0.00004 -0.00013 1.90336 A52 2.02612 0.00023 0.00000 0.00063 0.00067 2.02680 A53 2.35356 0.00000 0.00000 -0.00059 -0.00055 2.35301 D1 0.60821 -0.00003 0.00000 -0.00992 -0.01014 0.59807 D2 -2.69879 -0.00008 0.00000 -0.01112 -0.01129 -2.71008 D3 -2.95129 0.00012 0.00000 0.00117 0.00104 -2.95025 D4 0.02490 0.00007 0.00000 -0.00003 -0.00011 0.02478 D5 -1.19600 -0.00008 0.00000 -0.00008 0.00014 -1.19586 D6 1.78018 -0.00013 0.00000 -0.00128 -0.00100 1.77918 D7 -0.62375 0.00023 0.00000 0.04562 0.04571 -0.57804 D8 1.47477 0.00026 0.00000 0.05320 0.05321 1.52798 D9 -2.79371 0.00020 0.00000 0.05046 0.05025 -2.74347 D10 2.91707 0.00004 0.00000 0.03526 0.03523 2.95230 D11 -1.26759 0.00008 0.00000 0.04284 0.04273 -1.22486 D12 0.74711 0.00001 0.00000 0.04010 0.03976 0.78687 D13 1.10872 0.00013 0.00000 0.03748 0.03739 1.14611 D14 -3.07594 0.00016 0.00000 0.04506 0.04489 -3.03105 D15 -1.06124 0.00010 0.00000 0.04232 0.04192 -1.01932 D16 1.00180 -0.00023 0.00000 0.02980 0.02967 1.03147 D17 -1.22780 -0.00010 0.00000 0.02863 0.02852 -1.19928 D18 2.94821 -0.00006 0.00000 0.02762 0.02730 2.97551 D19 -1.10091 -0.00012 0.00000 0.02414 0.02399 -1.07692 D20 2.95267 0.00001 0.00000 0.02297 0.02283 2.97551 D21 0.84550 0.00005 0.00000 0.02195 0.02161 0.86711 D22 3.11982 -0.00011 0.00000 0.02706 0.02703 -3.13634 D23 0.89022 0.00002 0.00000 0.02589 0.02587 0.91609 D24 -1.21696 0.00006 0.00000 0.02488 0.02465 -1.19230 D25 0.01212 0.00000 0.00000 -0.00878 -0.00871 0.00341 D26 2.98100 -0.00001 0.00000 -0.00603 -0.00598 2.97501 D27 -2.96480 0.00004 0.00000 -0.00743 -0.00742 -2.97221 D28 0.00407 0.00004 0.00000 -0.00469 -0.00468 -0.00061 D29 -0.59302 -0.00003 0.00000 -0.00574 -0.00556 -0.59858 D30 2.94764 -0.00002 0.00000 0.00498 0.00499 2.95263 D31 1.19777 -0.00009 0.00000 -0.00031 -0.00046 1.19731 D32 2.72199 -0.00004 0.00000 -0.00857 -0.00838 2.71361 D33 -0.02054 -0.00002 0.00000 0.00216 0.00217 -0.01837 D34 -1.77041 -0.00009 0.00000 -0.00314 -0.00327 -1.77369 D35 0.52624 0.00005 0.00000 0.04110 0.04098 0.56722 D36 2.68763 0.00010 0.00000 0.04282 0.04267 2.73030 D37 -1.58315 0.00004 0.00000 0.04280 0.04274 -1.54042 D38 -2.99631 0.00001 0.00000 0.03056 0.03057 -2.96574 D39 -0.83492 0.00006 0.00000 0.03228 0.03226 -0.80266 D40 1.17748 0.00000 0.00000 0.03227 0.03233 1.20981 D41 -1.19309 0.00008 0.00000 0.03413 0.03407 -1.15902 D42 0.96830 0.00012 0.00000 0.03585 0.03576 1.00405 D43 2.98070 0.00007 0.00000 0.03584 0.03582 3.01652 D44 -1.07157 0.00002 0.00000 0.03027 0.03030 -1.04127 D45 1.16265 -0.00008 0.00000 0.02837 0.02840 1.19105 D46 -3.00992 -0.00014 0.00000 0.02546 0.02543 -2.98449 D47 1.04021 0.00014 0.00000 0.02730 0.02722 1.06743 D48 -3.00876 0.00004 0.00000 0.02539 0.02532 -2.98344 D49 -0.89814 -0.00002 0.00000 0.02249 0.02235 -0.87579 D50 3.09682 0.00014 0.00000 0.02956 0.02955 3.12637 D51 -0.95214 0.00004 0.00000 0.02766 0.02764 -0.92450 D52 1.15848 -0.00002 0.00000 0.02475 0.02467 1.18315 D53 0.06433 -0.00004 0.00000 -0.05694 -0.05692 0.00741 D54 -2.01489 -0.00009 0.00000 -0.06573 -0.06578 -2.08066 D55 2.23546 -0.00013 0.00000 -0.06129 -0.06162 2.17384 D56 -2.09895 -0.00008 0.00000 -0.05906 -0.05893 -2.15788 D57 2.10502 -0.00013 0.00000 -0.06785 -0.06779 2.03723 D58 0.07218 -0.00017 0.00000 -0.06341 -0.06363 0.00855 D59 2.15822 -0.00011 0.00000 -0.06139 -0.06134 2.09687 D60 0.07900 -0.00017 0.00000 -0.07018 -0.07020 0.00880 D61 -1.95384 -0.00020 0.00000 -0.06574 -0.06604 -2.01988 D62 0.79549 -0.00016 0.00000 -0.04311 -0.04352 0.75197 D63 -1.40624 0.00000 0.00000 -0.04032 -0.04034 -1.44658 D64 2.81669 -0.00012 0.00000 -0.04028 -0.04065 2.77605 D65 1.76665 0.00009 0.00000 0.05295 0.05386 1.82051 D66 -0.13904 0.00010 0.00000 0.05646 0.05681 -0.08223 D67 -2.49186 0.00010 0.00000 0.05625 0.05587 -2.43599 D68 -1.63218 -0.00004 0.00000 0.01003 0.01063 -1.62155 D69 -0.00274 -0.00008 0.00000 -0.01087 -0.01087 -0.01362 D70 -3.14122 -0.00013 0.00000 -0.01595 -0.01582 3.12614 D71 0.01529 0.00004 0.00000 0.00141 0.00146 0.01675 D72 -3.12150 0.00001 0.00000 0.00151 0.00138 -3.12012 D73 0.04166 -0.00010 0.00000 -0.03573 -0.03567 0.00599 D74 1.82860 -0.00015 0.00000 -0.03456 -0.03449 1.79411 D75 -1.82155 -0.00014 0.00000 -0.02836 -0.02809 -1.84965 D76 -1.75524 -0.00003 0.00000 -0.03266 -0.03269 -1.78793 D77 0.03171 -0.00008 0.00000 -0.03149 -0.03152 0.00020 D78 2.66474 -0.00007 0.00000 -0.02529 -0.02512 2.63962 D79 1.88325 -0.00002 0.00000 -0.02247 -0.02260 1.86065 D80 -2.61299 -0.00007 0.00000 -0.02129 -0.02142 -2.63441 D81 0.02004 -0.00006 0.00000 -0.01510 -0.01503 0.00501 D82 1.91560 0.00007 0.00000 0.01987 0.01938 1.93499 D83 -1.23207 0.00011 0.00000 0.01975 0.01949 -1.21258 D84 -0.02250 0.00002 0.00000 0.00901 0.00892 -0.01358 D85 3.11301 0.00005 0.00000 0.00889 0.00903 3.12204 D86 -2.70047 0.00004 0.00000 0.01802 0.01781 -2.68266 D87 0.43505 0.00007 0.00000 0.01790 0.01792 0.45296 D88 -1.96992 0.00004 0.00000 0.02383 0.02401 -1.94591 D89 1.16772 0.00010 0.00000 0.03026 0.03029 1.19801 D90 1.60853 0.00002 0.00000 -0.03925 -0.03943 1.56909 D91 -0.01139 0.00009 0.00000 0.01653 0.01649 0.00510 D92 3.12625 0.00015 0.00000 0.02296 0.02276 -3.13417 D93 -2.00754 0.00000 0.00000 -0.03345 -0.03351 -2.04106 D94 2.65573 0.00007 0.00000 0.02232 0.02240 2.67813 D95 -0.48982 0.00013 0.00000 0.02875 0.02868 -0.46114 Item Value Threshold Converged? Maximum Force 0.001188 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.141391 0.001800 NO RMS Displacement 0.029283 0.001200 NO Predicted change in Energy=-1.291622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630741 -4.555462 3.213339 2 6 0 -1.306955 -5.774295 3.241717 3 6 0 -2.620265 -5.809438 2.768181 4 6 0 -3.178315 -4.623513 2.290172 5 6 0 -2.808303 -3.325785 2.920926 6 6 0 -1.379828 -3.289040 3.444430 7 1 0 0.453888 -4.514117 3.404832 8 1 0 -0.775016 -6.707173 3.477653 9 1 0 -3.135200 -6.770541 2.626044 10 1 0 -4.137524 -4.636959 1.746910 11 1 0 -2.974595 -2.481103 2.198284 12 1 0 -1.398285 -3.108172 4.555752 13 1 0 -0.824375 -2.420369 2.994037 14 1 0 -3.520117 -3.153569 3.776265 15 8 0 -1.067270 -2.385229 0.228122 16 6 0 -1.868530 -4.579754 0.563801 17 6 0 -0.542636 -4.537872 1.042258 18 1 0 -2.378399 -5.458285 0.160961 19 1 0 0.155157 -5.378044 1.075076 20 6 0 -0.044833 -3.152924 0.822761 21 8 0 1.007494 -2.572075 1.035772 22 6 0 -2.185719 -3.221946 0.042728 23 8 0 -3.157939 -2.709764 -0.488224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394139 0.000000 3 C 2.393497 1.396515 0.000000 4 C 2.710536 2.394102 1.395109 0.000000 5 C 2.517814 2.890009 2.495440 1.489583 0.000000 6 C 1.489416 2.494573 2.889359 2.519461 1.521824 7 H 1.102179 2.171456 3.396114 3.800965 3.505451 8 H 2.172680 1.099494 2.171226 3.395231 3.984719 9 H 3.394673 2.171184 1.099582 2.173568 3.472774 10 H 3.801918 3.397073 2.172505 1.102450 2.205519 11 H 3.290434 3.835999 3.395313 2.154035 1.123990 12 H 2.117981 2.973758 3.462005 3.255398 2.169830 13 H 2.155043 3.397506 3.842137 3.300046 2.181994 14 H 3.260473 3.471604 2.979867 2.118026 1.126029 15 O 3.716449 4.541473 4.537500 3.703847 3.341712 16 C 2.924511 2.985553 2.633727 2.167443 2.830486 17 C 2.172939 2.636388 2.985336 2.917436 3.183048 18 H 3.631310 3.277028 2.641856 2.422860 3.514226 19 H 2.422074 2.643694 3.279584 3.627370 4.049818 20 C 2.832890 3.783634 4.180260 3.759607 3.474039 21 O 3.370376 4.525161 5.161627 4.827310 4.322291 22 C 3.774784 4.185718 3.783125 2.828541 2.946595 23 O 4.847154 5.170102 4.527830 3.373772 3.481958 6 7 8 9 10 6 C 0.000000 7 H 2.205651 0.000000 8 H 3.471388 2.514955 0.000000 9 H 3.983959 4.310395 2.509924 0.000000 10 H 3.507612 4.883119 4.311347 2.515891 0.000000 11 H 2.179203 4.164541 4.933011 4.313706 2.490754 12 H 1.126095 2.594579 3.808355 4.489275 4.210726 13 H 1.125155 2.487266 4.314280 4.939568 4.176787 14 H 2.170093 4.216844 4.500316 3.814925 2.588420 15 O 3.355474 4.115528 5.415170 5.409005 4.099203 16 C 3.194181 3.670066 3.769909 3.264483 2.559561 17 C 2.833884 2.564250 3.269711 3.770222 3.664638 18 H 4.060041 4.408628 3.889859 2.893337 2.506857 19 H 3.511972 2.502672 2.898996 3.894996 4.407684 20 C 2.945146 2.961192 4.496032 5.088158 4.450453 21 O 3.466263 3.112950 5.122418 6.108846 5.589335 22 C 3.496503 4.465531 5.092700 4.490831 2.952294 23 O 4.354653 5.608643 6.114391 5.117528 3.109580 11 12 13 14 15 11 H 0.000000 12 H 2.904415 0.000000 13 H 2.293547 1.800389 0.000000 14 H 1.799953 2.260937 2.901119 0.000000 15 O 2.743833 4.400068 2.776782 4.381339 0.000000 16 C 2.880842 4.280462 3.414564 3.883512 2.360220 17 C 3.388380 3.888549 2.893550 4.272760 2.360494 18 H 3.656467 5.079158 4.435115 4.436852 3.341743 19 H 4.410126 4.436282 3.659198 5.074677 3.341945 20 C 3.305588 3.971027 2.420487 4.560788 1.410081 21 O 4.149306 4.297142 2.685807 5.324256 2.234246 22 C 2.411969 4.582617 3.347537 3.965425 1.409040 23 O 2.702448 5.356940 4.201834 4.302790 2.233691 16 17 18 19 20 16 C 0.000000 17 C 1.410202 0.000000 18 H 1.092732 2.234698 0.000000 19 H 2.234721 1.092648 2.694616 0.000000 20 C 2.329974 1.487975 3.346372 2.248292 0.000000 21 O 3.539074 2.503458 4.534289 2.932829 1.220717 22 C 1.488546 2.330331 2.247736 3.345773 2.279607 23 O 2.503237 3.538950 2.929760 4.532133 3.406832 21 22 23 21 O 0.000000 22 C 3.406622 0.000000 23 O 4.437607 1.220432 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386764 -1.347605 0.123362 2 6 0 -2.314075 -0.674361 -0.670654 3 6 0 -2.300629 0.722031 -0.657847 4 6 0 -1.357134 1.362677 0.145721 5 6 0 -0.955537 0.752349 1.443826 6 6 0 -0.977442 -0.769282 1.433460 7 1 0 -1.239528 -2.434062 0.010536 8 1 0 -2.927492 -1.218557 -1.403085 9 1 0 -2.902999 1.291146 -1.380576 10 1 0 -1.190683 2.448620 0.053974 11 1 0 0.062245 1.119959 1.747694 12 1 0 -1.712287 -1.133342 2.205181 13 1 0 0.026708 -1.173302 1.740745 14 1 0 -1.672754 1.127146 2.226813 15 8 0 2.078979 -0.014081 0.272785 16 6 0 0.296664 0.710603 -1.094264 17 6 0 0.286683 -0.699543 -1.101895 18 1 0 -0.057301 1.359644 -1.898949 19 1 0 -0.076143 -1.334866 -1.913438 20 6 0 1.415338 -1.146907 -0.241620 21 8 0 1.865675 -2.230886 0.093544 22 6 0 1.436261 1.132593 -0.234607 23 8 0 1.909101 2.206502 0.100948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204483 0.8801395 0.6749116 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5155670650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.011635 -0.000363 -0.013372 Ang= 2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504120212360E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327392 0.000114361 -0.000159197 2 6 -0.000117302 -0.000088934 0.000188851 3 6 -0.000337212 0.000430941 -0.000341791 4 6 0.000061502 -0.000622374 0.000054379 5 6 -0.000075797 0.000309078 0.000015752 6 6 0.000307217 0.000417335 -0.000130533 7 1 0.000082903 0.000030756 -0.000078803 8 1 -0.000008046 -0.000016739 -0.000052590 9 1 -0.000002628 0.000095246 0.000061465 10 1 0.000135179 -0.000017628 -0.000031276 11 1 -0.000055503 0.000065413 -0.000024845 12 1 0.000018478 -0.000020431 0.000085209 13 1 -0.000464439 -0.000568833 0.000105551 14 1 -0.000028735 -0.000008054 0.000110533 15 8 0.000441852 0.000112683 0.000225378 16 6 -0.000052815 -0.000069026 -0.000071431 17 6 0.000076485 -0.000061795 0.000224214 18 1 0.000084413 0.000005753 0.000018653 19 1 -0.000040943 0.000065653 -0.000049124 20 6 0.000224101 0.000283057 -0.000037823 21 8 -0.000375379 -0.000199433 -0.000124041 22 6 0.000045663 -0.000381426 0.000008597 23 8 -0.000246386 0.000124395 0.000002874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622374 RMS 0.000206010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641169 RMS 0.000096868 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 26 29 30 31 32 33 35 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07122 0.00143 0.00407 0.00986 0.01483 Eigenvalues --- 0.01961 0.02010 0.02171 0.02458 0.02624 Eigenvalues --- 0.03112 0.03292 0.03515 0.03784 0.04131 Eigenvalues --- 0.04259 0.04705 0.05278 0.05765 0.06396 Eigenvalues --- 0.06726 0.06964 0.07483 0.07676 0.07833 Eigenvalues --- 0.08712 0.09637 0.10079 0.10793 0.12116 Eigenvalues --- 0.13013 0.14588 0.15705 0.16008 0.17070 Eigenvalues --- 0.18792 0.19129 0.21387 0.22976 0.25107 Eigenvalues --- 0.27099 0.28733 0.28890 0.31226 0.31311 Eigenvalues --- 0.31435 0.31645 0.32436 0.32860 0.32882 Eigenvalues --- 0.33053 0.33063 0.34124 0.34219 0.35837 Eigenvalues --- 0.37140 0.43057 0.45993 0.50526 0.54672 Eigenvalues --- 0.62280 0.98904 1.017601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 R1 D94 1 0.50203 0.45453 0.22394 -0.15696 0.15365 D87 D1 D7 D93 D80 1 -0.15206 -0.15052 0.15051 0.14362 -0.14318 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06468 -0.15696 -0.00004 -0.07122 2 R2 0.01286 -0.02086 0.00008 0.00143 3 R3 0.00800 -0.00362 0.00000 0.00407 4 R4 -0.19666 0.50203 0.00007 0.00986 5 R5 -0.03705 0.09046 0.00001 0.01483 6 R6 -0.00308 -0.00309 0.00001 0.01961 7 R7 0.06176 -0.12578 0.00001 0.02010 8 R8 -0.00311 -0.00037 0.00012 0.02171 9 R9 0.02417 -0.01202 -0.00002 0.02458 10 R10 0.00789 0.00178 0.00009 0.02624 11 R11 -0.19724 0.45453 -0.00010 0.03112 12 R12 0.00361 0.02516 0.00009 0.03292 13 R13 -0.00154 -0.00393 0.00007 0.03515 14 R14 -0.00330 0.00424 0.00007 0.03784 15 R15 -0.00286 0.01138 0.00004 0.04131 16 R16 -0.00998 -0.01764 -0.00003 0.04259 17 R17 0.41199 0.22394 -0.00002 0.04705 18 R18 -0.00519 0.00774 0.00003 0.05278 19 R19 -0.00150 0.02704 -0.00001 0.05765 20 R20 0.06618 -0.13459 -0.00002 0.06396 21 R21 0.01394 -0.01189 0.00006 0.06726 22 R22 0.01235 0.03651 -0.00002 0.06964 23 R23 0.01396 -0.00966 -0.00003 0.07483 24 R24 0.01801 0.01281 0.00008 0.07676 25 R25 0.00038 0.02305 0.00013 0.07833 26 R26 0.00044 0.01010 -0.00001 0.08712 27 A1 -0.05197 0.03122 -0.00009 0.09637 28 A2 -0.00906 0.01058 0.00002 0.10079 29 A3 0.08049 -0.09611 -0.00006 0.10793 30 A4 -0.00277 0.02687 0.00000 0.12116 31 A5 0.06261 -0.04317 -0.00016 0.13013 32 A6 0.01783 -0.03455 -0.00016 0.14588 33 A7 -0.01661 0.03456 -0.00003 0.15705 34 A8 -0.00911 -0.00846 0.00002 0.16008 35 A9 0.03149 -0.02412 0.00000 0.17070 36 A10 -0.01807 0.02380 0.00013 0.18792 37 A11 0.02944 -0.02666 0.00011 0.19129 38 A12 -0.00711 0.00207 0.00014 0.21387 39 A13 -0.04745 0.01663 0.00021 0.22976 40 A14 -0.01787 0.00614 0.00004 0.25107 41 A15 0.08894 -0.06508 0.00034 0.27099 42 A16 -0.00377 0.02683 -0.00011 0.28733 43 A17 0.04872 -0.01813 0.00003 0.28890 44 A18 0.03519 -0.04187 -0.00008 0.31226 45 A19 -0.01794 0.01022 0.00001 0.31311 46 A20 -0.00492 0.00475 -0.00003 0.31435 47 A21 0.01026 -0.00702 -0.00009 0.31645 48 A22 0.00602 0.00351 -0.00028 0.32436 49 A23 0.00304 -0.00823 0.00020 0.32860 50 A24 0.00524 -0.00469 0.00005 0.32882 51 A25 -0.01179 0.02124 -0.00005 0.33053 52 A26 -0.00051 -0.02013 -0.00001 0.33063 53 A27 -0.01072 0.00672 -0.00001 0.34124 54 A28 0.00347 -0.01964 -0.00008 0.34219 55 A29 0.01416 0.01274 -0.00021 0.35837 56 A30 0.00634 -0.00390 0.00025 0.37140 57 A31 -0.05727 0.03192 0.00039 0.43057 58 A32 0.00526 -0.00679 0.00047 0.45993 59 A33 -0.00014 -0.02559 0.00051 0.50526 60 A34 0.09064 -0.06596 -0.00016 0.54672 61 A35 0.09732 -0.02188 -0.00017 0.62280 62 A36 -0.05535 0.03343 0.00044 0.98904 63 A37 -0.00803 0.01870 -0.00035 1.01760 64 A38 -0.03301 0.00721 0.000001000.00000 65 A39 -0.00146 0.01053 0.000001000.00000 66 A40 0.08559 -0.09549 0.000001000.00000 67 A41 0.10861 -0.05290 0.000001000.00000 68 A42 -0.05139 0.03032 0.000001000.00000 69 A43 -0.01881 0.03247 0.000001000.00000 70 A44 -0.02675 0.00810 0.000001000.00000 71 A45 0.09364 -0.01327 0.000001000.00000 72 A46 -0.11593 0.01380 0.000001000.00000 73 A47 0.04776 -0.01410 0.000001000.00000 74 A48 0.01348 -0.01872 0.000001000.00000 75 A49 -0.00731 -0.00178 0.000001000.00000 76 A50 -0.00619 0.02052 0.000001000.00000 77 A51 0.00837 -0.02604 0.000001000.00000 78 A52 -0.00332 0.01735 0.000001000.00000 79 A53 -0.00511 0.00862 0.000001000.00000 80 D1 0.14207 -0.15052 0.000001000.00000 81 D2 0.18414 -0.13934 0.000001000.00000 82 D3 -0.03794 0.04864 0.000001000.00000 83 D4 0.00413 0.05982 0.000001000.00000 84 D5 0.03031 -0.04841 0.000001000.00000 85 D6 0.07238 -0.03723 0.000001000.00000 86 D7 -0.16499 0.15051 0.000001000.00000 87 D8 -0.16831 0.12516 0.000001000.00000 88 D9 -0.16665 0.11285 0.000001000.00000 89 D10 0.00780 -0.03608 0.000001000.00000 90 D11 0.00449 -0.06143 0.000001000.00000 91 D12 0.00615 -0.07375 0.000001000.00000 92 D13 -0.04564 0.01905 0.000001000.00000 93 D14 -0.04895 -0.00630 0.000001000.00000 94 D15 -0.04729 -0.01862 0.000001000.00000 95 D16 -0.01701 0.01621 0.000001000.00000 96 D17 0.00505 0.01855 0.000001000.00000 97 D18 0.00603 0.03347 0.000001000.00000 98 D19 0.00824 0.01276 0.000001000.00000 99 D20 0.03029 0.01510 0.000001000.00000 100 D21 0.03127 0.03002 0.000001000.00000 101 D22 -0.00884 0.00439 0.000001000.00000 102 D23 0.01322 0.00673 0.000001000.00000 103 D24 0.01420 0.02165 0.000001000.00000 104 D25 0.02311 0.02110 0.000001000.00000 105 D26 0.05028 0.01624 0.000001000.00000 106 D27 -0.01480 0.00843 0.000001000.00000 107 D28 0.01237 0.00357 0.000001000.00000 108 D29 -0.16057 0.10653 0.000001000.00000 109 D30 0.03309 -0.03800 0.000001000.00000 110 D31 -0.05921 0.04952 0.000001000.00000 111 D32 -0.19155 0.11432 0.000001000.00000 112 D33 0.00211 -0.03021 0.000001000.00000 113 D34 -0.09019 0.05731 0.000001000.00000 114 D35 0.12487 -0.10382 0.000001000.00000 115 D36 0.11576 -0.08799 0.000001000.00000 116 D37 0.12510 -0.09497 0.000001000.00000 117 D38 -0.06277 0.02968 0.000001000.00000 118 D39 -0.07188 0.04551 0.000001000.00000 119 D40 -0.06253 0.03852 0.000001000.00000 120 D41 0.00280 -0.02033 0.000001000.00000 121 D42 -0.00631 -0.00450 0.000001000.00000 122 D43 0.00304 -0.01148 0.000001000.00000 123 D44 0.01196 0.01200 0.000001000.00000 124 D45 -0.01194 0.01592 0.000001000.00000 125 D46 -0.01842 0.00822 0.000001000.00000 126 D47 -0.00864 0.01128 0.000001000.00000 127 D48 -0.03254 0.01520 0.000001000.00000 128 D49 -0.03902 0.00750 0.000001000.00000 129 D50 0.00867 0.02370 0.000001000.00000 130 D51 -0.01522 0.02762 0.000001000.00000 131 D52 -0.02170 0.01992 0.000001000.00000 132 D53 0.03249 -0.02535 0.000001000.00000 133 D54 0.03834 0.00013 0.000001000.00000 134 D55 0.02064 0.00901 0.000001000.00000 135 D56 0.04748 -0.04180 0.000001000.00000 136 D57 0.05333 -0.01633 0.000001000.00000 137 D58 0.03563 -0.00745 0.000001000.00000 138 D59 0.03600 -0.03339 0.000001000.00000 139 D60 0.04185 -0.00791 0.000001000.00000 140 D61 0.02415 0.00096 0.000001000.00000 141 D62 -0.00047 0.05524 0.000001000.00000 142 D63 0.01220 0.01387 0.000001000.00000 143 D64 -0.00296 0.03274 0.000001000.00000 144 D65 -0.03403 0.00978 0.000001000.00000 145 D66 -0.05180 0.02911 0.000001000.00000 146 D67 -0.04626 0.00894 0.000001000.00000 147 D68 0.10368 -0.03015 0.000001000.00000 148 D69 0.01321 -0.01999 0.000001000.00000 149 D70 0.00428 -0.00800 0.000001000.00000 150 D71 -0.01547 0.02098 0.000001000.00000 151 D72 -0.00449 0.03478 0.000001000.00000 152 D73 0.00405 -0.01233 0.000001000.00000 153 D74 0.09162 -0.11585 0.000001000.00000 154 D75 -0.10978 0.02934 0.000001000.00000 155 D76 -0.08932 0.07990 0.000001000.00000 156 D77 -0.00176 -0.02362 0.000001000.00000 157 D78 -0.20316 0.12157 0.000001000.00000 158 D79 0.11014 -0.03966 0.000001000.00000 159 D80 0.19770 -0.14318 0.000001000.00000 160 D81 -0.00370 0.00202 0.000001000.00000 161 D82 0.04796 -0.04516 0.000001000.00000 162 D83 0.03408 -0.06262 0.000001000.00000 163 D84 0.01199 -0.01432 0.000001000.00000 164 D85 -0.00189 -0.03178 0.000001000.00000 165 D86 0.20623 -0.13460 0.000001000.00000 166 D87 0.19235 -0.15206 0.000001000.00000 167 D88 -0.04157 0.01068 0.000001000.00000 168 D89 -0.03026 -0.00447 0.000001000.00000 169 D90 0.05389 0.00105 0.000001000.00000 170 D91 -0.00578 0.01107 0.000001000.00000 171 D92 0.00554 -0.00407 0.000001000.00000 172 D93 -0.14270 0.14362 0.000001000.00000 173 D94 -0.20236 0.15365 0.000001000.00000 174 D95 -0.19105 0.13850 0.000001000.00000 RFO step: Lambda0=2.328210275D-08 Lambda=-1.13198749D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00534417 RMS(Int)= 0.00001757 Iteration 2 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 0.00015 0.00000 0.00014 0.00014 2.63468 R2 2.81459 0.00006 0.00000 0.00044 0.00044 2.81502 R3 2.08282 0.00007 0.00000 0.00024 0.00024 2.08306 R4 4.10626 -0.00014 0.00000 0.00045 0.00045 4.10671 R5 2.63903 0.00016 0.00000 0.00050 0.00051 2.63954 R6 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07774 R7 2.63637 -0.00053 0.00000 -0.00124 -0.00124 2.63514 R8 2.07791 -0.00009 0.00000 -0.00022 -0.00022 2.07769 R9 2.81490 0.00026 0.00000 0.00070 0.00070 2.81560 R10 2.08333 -0.00010 0.00000 -0.00032 -0.00032 2.08301 R11 4.09587 -0.00001 0.00000 0.00171 0.00171 4.09758 R12 2.87583 0.00011 0.00000 0.00037 0.00037 2.87620 R13 2.12403 0.00007 0.00000 0.00005 0.00005 2.12409 R14 2.12789 0.00010 0.00000 0.00039 0.00039 2.12828 R15 2.12801 0.00008 0.00000 0.00018 0.00018 2.12819 R16 2.12623 -0.00064 0.00000 -0.00202 -0.00201 2.12422 R17 4.57406 0.00001 0.00000 -0.00545 -0.00544 4.56862 R18 2.66467 -0.00025 0.00000 -0.00057 -0.00057 2.66410 R19 2.66270 0.00029 0.00000 0.00070 0.00069 2.66339 R20 2.66490 0.00000 0.00000 -0.00005 -0.00006 2.66484 R21 2.06497 -0.00005 0.00000 -0.00009 -0.00009 2.06487 R22 2.81294 -0.00011 0.00000 -0.00001 -0.00001 2.81293 R23 2.06481 -0.00008 0.00000 -0.00020 -0.00020 2.06460 R24 2.81186 -0.00002 0.00000 0.00005 0.00005 2.81192 R25 2.30682 -0.00044 0.00000 -0.00036 -0.00036 2.30646 R26 2.30628 0.00025 0.00000 0.00020 0.00020 2.30648 A1 2.09008 -0.00014 0.00000 -0.00042 -0.00042 2.08966 A2 2.10200 0.00011 0.00000 0.00066 0.00066 2.10267 A3 1.61790 -0.00003 0.00000 -0.00040 -0.00040 1.61750 A4 2.02203 0.00003 0.00000 0.00030 0.00030 2.02234 A5 1.74014 0.00005 0.00000 0.00046 0.00045 1.74058 A6 1.70458 -0.00003 0.00000 -0.00143 -0.00142 1.70316 A7 2.06149 -0.00005 0.00000 0.00011 0.00010 2.06159 A8 2.10770 0.00005 0.00000 -0.00007 -0.00007 2.10763 A9 2.10179 -0.00001 0.00000 -0.00024 -0.00024 2.10155 A10 2.06118 0.00013 0.00000 0.00025 0.00025 2.06143 A11 2.10160 -0.00005 0.00000 -0.00004 -0.00004 2.10156 A12 2.10760 -0.00008 0.00000 0.00006 0.00007 2.10767 A13 2.08993 0.00004 0.00000 -0.00086 -0.00086 2.08907 A14 2.10192 -0.00003 0.00000 0.00018 0.00018 2.10211 A15 1.61916 -0.00002 0.00000 0.00104 0.00104 1.62021 A16 2.02129 -0.00001 0.00000 0.00061 0.00061 2.02190 A17 1.74120 0.00002 0.00000 0.00044 0.00042 1.74162 A18 1.70473 0.00000 0.00000 -0.00135 -0.00135 1.70338 A19 1.98216 -0.00011 0.00000 -0.00074 -0.00075 1.98142 A20 1.92380 0.00005 0.00000 0.00049 0.00049 1.92429 A21 1.87326 0.00003 0.00000 -0.00029 -0.00028 1.87298 A22 1.91973 0.00003 0.00000 0.00046 0.00047 1.92019 A23 1.90538 0.00003 0.00000 -0.00023 -0.00023 1.90515 A24 1.85450 -0.00002 0.00000 0.00035 0.00035 1.85485 A25 1.98034 0.00009 0.00000 0.00076 0.00075 1.98109 A26 1.87332 -0.00001 0.00000 0.00020 0.00021 1.87353 A27 1.92417 -0.00006 0.00000 -0.00012 -0.00014 1.92403 A28 1.90496 -0.00001 0.00000 0.00036 0.00036 1.90532 A29 1.92232 -0.00005 0.00000 -0.00158 -0.00156 1.92076 A30 1.85369 0.00004 0.00000 0.00042 0.00042 1.85411 A31 1.85919 0.00014 0.00000 0.00499 0.00497 1.86416 A32 1.88362 -0.00003 0.00000 -0.00016 -0.00015 1.88346 A33 1.87395 0.00004 0.00000 0.00090 0.00089 1.87484 A34 1.56623 0.00002 0.00000 -0.00165 -0.00164 1.56459 A35 1.74007 -0.00009 0.00000 0.00149 0.00148 1.74155 A36 2.19896 -0.00002 0.00000 -0.00011 -0.00011 2.19885 A37 1.86714 -0.00001 0.00000 -0.00026 -0.00026 1.86688 A38 2.10005 0.00005 0.00000 0.00014 0.00014 2.10019 A39 1.87615 0.00002 0.00000 -0.00081 -0.00082 1.87533 A40 1.56046 0.00004 0.00000 0.00186 0.00187 1.56232 A41 1.74009 -0.00007 0.00000 -0.00219 -0.00219 1.73790 A42 2.19913 -0.00003 0.00000 0.00004 0.00004 2.19917 A43 1.86726 0.00002 0.00000 0.00023 0.00023 1.86749 A44 2.10188 0.00002 0.00000 0.00014 0.00014 2.10202 A45 1.55079 -0.00005 0.00000 -0.01009 -0.01008 1.54070 A46 1.61243 -0.00007 0.00000 -0.00076 -0.00079 1.61164 A47 1.54789 0.00008 0.00000 0.00848 0.00849 1.55638 A48 1.90325 0.00006 0.00000 0.00010 0.00009 1.90334 A49 2.02595 -0.00006 0.00000 -0.00008 -0.00007 2.02588 A50 2.35398 0.00000 0.00000 -0.00002 -0.00002 2.35396 A51 1.90336 -0.00003 0.00000 0.00009 0.00009 1.90345 A52 2.02680 0.00003 0.00000 -0.00005 -0.00005 2.02675 A53 2.35301 0.00000 0.00000 -0.00003 -0.00003 2.35299 D1 0.59807 0.00004 0.00000 0.00072 0.00072 0.59879 D2 -2.71008 -0.00002 0.00000 -0.00067 -0.00067 -2.71075 D3 -2.95025 0.00006 0.00000 0.00231 0.00231 -2.94794 D4 0.02478 0.00000 0.00000 0.00092 0.00092 0.02570 D5 -1.19586 0.00003 0.00000 0.00050 0.00051 -1.19535 D6 1.77918 -0.00003 0.00000 -0.00089 -0.00088 1.77830 D7 -0.57804 -0.00001 0.00000 0.00479 0.00480 -0.57324 D8 1.52798 0.00003 0.00000 0.00586 0.00586 1.53384 D9 -2.74347 0.00003 0.00000 0.00641 0.00641 -2.73706 D10 2.95230 -0.00004 0.00000 0.00319 0.00319 2.95549 D11 -1.22486 -0.00001 0.00000 0.00425 0.00425 -1.22061 D12 0.78687 -0.00001 0.00000 0.00480 0.00480 0.79167 D13 1.14611 -0.00005 0.00000 0.00449 0.00449 1.15060 D14 -3.03105 -0.00001 0.00000 0.00555 0.00555 -3.02550 D15 -1.01932 -0.00001 0.00000 0.00610 0.00610 -1.01322 D16 1.03147 -0.00012 0.00000 0.00581 0.00581 1.03728 D17 -1.19928 -0.00010 0.00000 0.00523 0.00523 -1.19405 D18 2.97551 -0.00012 0.00000 0.00493 0.00492 2.98043 D19 -1.07692 0.00002 0.00000 0.00627 0.00626 -1.07066 D20 2.97551 0.00004 0.00000 0.00568 0.00568 2.98119 D21 0.86711 0.00002 0.00000 0.00538 0.00538 0.87249 D22 -3.13634 -0.00001 0.00000 0.00622 0.00622 -3.13013 D23 0.91609 0.00000 0.00000 0.00563 0.00563 0.92173 D24 -1.19230 -0.00002 0.00000 0.00533 0.00533 -1.18697 D25 0.00341 -0.00004 0.00000 -0.00274 -0.00274 0.00067 D26 2.97501 -0.00003 0.00000 -0.00090 -0.00090 2.97411 D27 -2.97221 0.00002 0.00000 -0.00137 -0.00137 -2.97358 D28 -0.00061 0.00002 0.00000 0.00047 0.00047 -0.00014 D29 -0.59858 -0.00004 0.00000 -0.00099 -0.00098 -0.59956 D30 2.95263 -0.00004 0.00000 -0.00093 -0.00094 2.95169 D31 1.19731 -0.00003 0.00000 -0.00001 -0.00002 1.19728 D32 2.71361 -0.00005 0.00000 -0.00282 -0.00281 2.71080 D33 -0.01837 -0.00005 0.00000 -0.00277 -0.00277 -0.02113 D34 -1.77369 -0.00003 0.00000 -0.00185 -0.00185 -1.77554 D35 0.56722 0.00004 0.00000 0.00629 0.00629 0.57351 D36 2.73030 0.00003 0.00000 0.00673 0.00673 2.73702 D37 -1.54042 0.00005 0.00000 0.00724 0.00724 -1.53318 D38 -2.96574 0.00003 0.00000 0.00617 0.00617 -2.95957 D39 -0.80266 0.00002 0.00000 0.00660 0.00660 -0.79605 D40 1.20981 0.00004 0.00000 0.00711 0.00711 1.21693 D41 -1.15902 0.00004 0.00000 0.00503 0.00503 -1.15400 D42 1.00405 0.00003 0.00000 0.00547 0.00546 1.00952 D43 3.01652 0.00005 0.00000 0.00598 0.00597 3.02250 D44 -1.04127 -0.00003 0.00000 0.00645 0.00645 -1.03482 D45 1.19105 -0.00004 0.00000 0.00589 0.00589 1.19694 D46 -2.98449 0.00000 0.00000 0.00586 0.00586 -2.97863 D47 1.06743 0.00000 0.00000 0.00587 0.00587 1.07330 D48 -2.98344 -0.00001 0.00000 0.00532 0.00532 -2.97812 D49 -0.87579 0.00004 0.00000 0.00528 0.00528 -0.87051 D50 3.12637 0.00000 0.00000 0.00625 0.00625 3.13262 D51 -0.92450 -0.00001 0.00000 0.00570 0.00570 -0.91880 D52 1.18315 0.00004 0.00000 0.00566 0.00566 1.18881 D53 0.00741 0.00004 0.00000 -0.00750 -0.00750 -0.00009 D54 -2.08066 0.00000 0.00000 -0.00850 -0.00851 -2.08917 D55 2.17384 -0.00001 0.00000 -0.00833 -0.00834 2.16550 D56 -2.15788 0.00004 0.00000 -0.00796 -0.00795 -2.16583 D57 2.03723 0.00000 0.00000 -0.00896 -0.00896 2.02828 D58 0.00855 -0.00001 0.00000 -0.00878 -0.00879 -0.00024 D59 2.09687 0.00002 0.00000 -0.00851 -0.00850 2.08837 D60 0.00880 -0.00001 0.00000 -0.00951 -0.00951 -0.00070 D61 -2.01988 -0.00002 0.00000 -0.00933 -0.00934 -2.02922 D62 0.75197 -0.00004 0.00000 -0.00928 -0.00929 0.74268 D63 -1.44658 -0.00008 0.00000 -0.00903 -0.00903 -1.45561 D64 2.77605 -0.00007 0.00000 -0.00887 -0.00888 2.76717 D65 1.82051 0.00006 0.00000 0.01163 0.01166 1.83217 D66 -0.08223 0.00001 0.00000 0.01190 0.01191 -0.07032 D67 -2.43599 0.00000 0.00000 0.01162 0.01161 -2.42438 D68 -1.62155 0.00005 0.00000 0.00281 0.00283 -1.61872 D69 -0.01362 -0.00004 0.00000 -0.00148 -0.00148 -0.01509 D70 3.12614 -0.00001 0.00000 -0.00168 -0.00168 3.12446 D71 0.01675 0.00003 0.00000 -0.00023 -0.00023 0.01652 D72 -3.12012 -0.00003 0.00000 -0.00319 -0.00320 -3.12332 D73 0.00599 0.00001 0.00000 -0.00736 -0.00736 -0.00137 D74 1.79411 0.00006 0.00000 -0.00554 -0.00553 1.78858 D75 -1.84965 0.00007 0.00000 -0.00466 -0.00465 -1.85430 D76 -1.78793 -0.00004 0.00000 -0.00585 -0.00586 -1.79378 D77 0.00020 0.00001 0.00000 -0.00403 -0.00403 -0.00383 D78 2.63962 0.00002 0.00000 -0.00315 -0.00315 2.63647 D79 1.86065 -0.00009 0.00000 -0.00543 -0.00544 1.85521 D80 -2.63441 -0.00004 0.00000 -0.00360 -0.00361 -2.63802 D81 0.00501 -0.00002 0.00000 -0.00273 -0.00273 0.00229 D82 1.93499 0.00000 0.00000 0.00342 0.00340 1.93839 D83 -1.21258 0.00007 0.00000 0.00717 0.00716 -1.20542 D84 -0.01358 0.00000 0.00000 0.00193 0.00192 -0.01166 D85 3.12204 0.00007 0.00000 0.00568 0.00568 3.12772 D86 -2.68266 -0.00002 0.00000 0.00240 0.00239 -2.68027 D87 0.45296 0.00005 0.00000 0.00615 0.00615 0.45912 D88 -1.94591 0.00004 0.00000 0.00437 0.00438 -1.94153 D89 1.19801 0.00001 0.00000 0.00464 0.00464 1.20265 D90 1.56909 -0.00003 0.00000 -0.00825 -0.00825 1.56084 D91 0.00510 0.00004 0.00000 0.00269 0.00269 0.00779 D92 -3.13417 0.00000 0.00000 0.00296 0.00295 -3.13122 D93 -2.04106 -0.00004 0.00000 -0.00747 -0.00747 -2.04853 D94 2.67813 0.00003 0.00000 0.00347 0.00348 2.68161 D95 -0.46114 0.00000 0.00000 0.00374 0.00373 -0.45740 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.022922 0.001800 NO RMS Displacement 0.005345 0.001200 NO Predicted change in Energy=-5.685858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631425 -4.552686 3.212519 2 6 0 -1.306256 -5.772312 3.243208 3 6 0 -2.619241 -5.810363 2.768210 4 6 0 -3.179451 -4.626394 2.289789 5 6 0 -2.813339 -3.328141 2.922610 6 6 0 -1.382767 -3.286779 3.440581 7 1 0 0.453438 -4.509104 3.402924 8 1 0 -0.773152 -6.704092 3.480833 9 1 0 -3.132400 -6.772445 2.627183 10 1 0 -4.137492 -4.642121 1.744870 11 1 0 -2.986725 -2.482042 2.203257 12 1 0 -1.396870 -3.100126 4.551107 13 1 0 -0.832193 -2.420018 2.983232 14 1 0 -3.522411 -3.162300 3.781750 15 8 0 -1.059614 -2.384928 0.231094 16 6 0 -1.868464 -4.577583 0.563331 17 6 0 -0.542245 -4.540689 1.041206 18 1 0 -2.380741 -5.453542 0.158081 19 1 0 0.152147 -5.383521 1.074336 20 6 0 -0.039090 -3.157630 0.821810 21 8 0 1.016259 -2.581735 1.032207 22 6 0 -2.181778 -3.217385 0.046183 23 8 0 -3.154498 -2.699491 -0.478525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394212 0.000000 3 C 2.393862 1.396782 0.000000 4 C 2.710960 2.393951 1.394456 0.000000 5 C 2.518791 2.889301 2.494582 1.489953 0.000000 6 C 1.489646 2.494531 2.889537 2.519318 1.522019 7 H 1.102307 2.172033 3.396688 3.801409 3.506738 8 H 2.172701 1.099490 2.171319 3.394951 3.983845 9 H 3.394824 2.171303 1.099465 2.172921 3.471644 10 H 3.801907 3.396800 2.171889 1.102282 2.206126 11 H 3.294482 3.838145 3.395871 2.154733 1.124017 12 H 2.118408 2.976473 3.466742 3.258934 2.170341 13 H 2.154333 3.395615 3.838517 3.295236 2.180207 14 H 3.258067 3.466055 2.975772 2.118288 1.126236 15 O 3.710985 4.539607 4.539052 3.708922 3.348053 16 C 2.923881 2.987507 2.635318 2.168347 2.831977 17 C 2.173176 2.636176 2.984715 2.919102 3.188702 18 H 3.633351 3.282399 2.645180 2.422042 3.513842 19 H 2.424067 2.642367 3.275972 3.626309 4.053988 20 C 2.830641 3.782253 4.181225 3.764850 3.484091 21 O 3.369461 4.523537 5.162810 4.833852 4.335501 22 C 3.769921 4.185112 3.784751 2.830976 2.947027 23 O 4.839838 5.168126 4.528279 3.373001 3.475530 6 7 8 9 10 6 C 0.000000 7 H 2.206160 0.000000 8 H 3.471495 2.515664 0.000000 9 H 3.984056 4.310768 2.509869 0.000000 10 H 3.507263 4.882978 4.310926 2.515347 0.000000 11 H 2.179737 4.169281 4.935364 4.313757 2.490045 12 H 1.126191 2.593681 3.810916 4.494383 4.214703 13 H 1.124089 2.488628 4.313280 4.935722 4.170885 14 H 2.170246 4.214827 4.493692 3.810287 2.591733 15 O 3.349413 4.106330 5.412766 5.411838 4.106064 16 C 3.190712 3.668679 3.772740 3.267176 2.559040 17 C 2.834743 2.563220 3.268855 3.768947 3.664864 18 H 4.057785 4.410617 3.897294 2.898442 2.502494 19 H 3.514457 2.505535 2.896777 3.889562 4.404576 20 C 2.946203 2.954863 4.492955 5.088696 4.455631 21 O 3.471697 3.106738 5.117772 6.108795 5.595911 22 C 3.487861 4.458768 5.092954 4.494852 2.956387 23 O 4.340891 5.599781 6.114259 5.121999 3.111844 11 12 13 14 15 11 H 0.000000 12 H 2.902079 0.000000 13 H 2.292207 1.799899 0.000000 14 H 1.800376 2.261349 2.902738 0.000000 15 O 2.759096 4.391783 2.761741 4.390539 0.000000 16 C 2.886375 4.278742 3.403655 3.885459 2.360584 17 C 3.400569 3.889088 2.890118 4.276906 2.360350 18 H 3.657837 5.079886 4.425127 4.436685 3.341720 19 H 4.421036 4.438613 3.659940 5.076051 3.342302 20 C 3.324660 3.969197 2.417608 4.571082 1.409780 21 O 4.171951 4.298206 2.692476 5.338218 2.233777 22 C 2.416948 4.574294 3.329179 3.969231 1.409408 23 O 2.695809 5.342935 4.177914 4.301104 2.234065 16 17 18 19 20 16 C 0.000000 17 C 1.410170 0.000000 18 H 1.092684 2.234564 0.000000 19 H 2.234621 1.092541 2.694430 0.000000 20 C 2.330168 1.488002 3.345904 2.248318 0.000000 21 O 3.539051 2.503301 4.533319 2.932315 1.220526 22 C 1.488539 2.330079 2.247777 3.346110 2.279535 23 O 2.503314 3.538849 2.930659 4.533133 3.406835 21 22 23 21 O 0.000000 22 C 3.406426 0.000000 23 O 4.437498 1.220539 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375964 -1.353073 0.133842 2 6 0 -2.309304 -0.693053 -0.664329 3 6 0 -2.305383 0.703724 -0.663867 4 6 0 -1.367571 1.357873 0.134321 5 6 0 -0.964524 0.761593 1.438914 6 6 0 -0.969181 -0.760419 1.438578 7 1 0 -1.219516 -2.439198 0.029260 8 1 0 -2.919409 -1.247649 -1.391704 9 1 0 -2.912243 1.262210 -1.390941 10 1 0 -1.207904 2.443765 0.032479 11 1 0 0.047422 1.143215 1.745094 12 1 0 -1.696606 -1.128115 2.215726 13 1 0 0.040336 -1.148982 1.744306 14 1 0 -1.690306 1.133225 2.215791 15 8 0 2.078883 -0.005483 0.273270 16 6 0 0.294018 0.707056 -1.097460 17 6 0 0.290564 -0.703107 -1.100225 18 1 0 -0.061185 1.351542 -1.905190 19 1 0 -0.070751 -1.342868 -1.908806 20 6 0 1.422037 -1.142606 -0.239551 21 8 0 1.878976 -2.223277 0.096666 22 6 0 1.430208 1.136913 -0.237202 23 8 0 1.894736 2.214192 0.099547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202614 0.8801512 0.6749506 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5079286948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002496 0.000084 -0.002735 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504180338709E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 0.000059022 0.000001698 -0.000046813 2 6 -0.000006159 0.000027776 0.000025763 3 6 -0.000005127 0.000074948 -0.000005566 4 6 -0.000088554 0.000103556 0.000121923 5 6 -0.000081750 -0.000024640 0.000007354 6 6 0.000050448 0.000046297 -0.000016074 7 1 -0.000048347 0.000017053 -0.000026943 8 1 -0.000010090 -0.000018595 -0.000046333 9 1 0.000015294 -0.000015242 0.000000502 10 1 0.000027956 0.000038739 -0.000042003 11 1 -0.000002558 -0.000028888 -0.000021676 12 1 -0.000015832 -0.000070835 0.000006480 13 1 -0.000038946 -0.000030935 -0.000058217 14 1 0.000031977 -0.000019716 -0.000026864 15 8 0.000022388 -0.000016681 0.000003412 16 6 0.000232848 -0.000026069 -0.000193892 17 6 -0.000091322 -0.000013450 0.000072920 18 1 0.000035829 -0.000016508 0.000054985 19 1 -0.000006747 0.000021949 -0.000007112 20 6 -0.000014899 0.000031515 -0.000026686 21 8 0.000045508 -0.000018393 0.000003879 22 6 -0.000166388 -0.000066170 0.000236260 23 8 0.000055451 0.000002592 -0.000015300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236260 RMS 0.000064992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108410 RMS 0.000028147 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 26 29 30 31 32 33 35 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07080 0.00121 0.00402 0.00962 0.01436 Eigenvalues --- 0.01606 0.01972 0.02070 0.02444 0.02583 Eigenvalues --- 0.03116 0.03254 0.03499 0.03751 0.04112 Eigenvalues --- 0.04211 0.04630 0.05235 0.05687 0.06403 Eigenvalues --- 0.06676 0.06962 0.07474 0.07673 0.07831 Eigenvalues --- 0.08681 0.09304 0.09973 0.10686 0.12113 Eigenvalues --- 0.12997 0.14473 0.15703 0.16003 0.17037 Eigenvalues --- 0.18729 0.19116 0.21375 0.22963 0.25103 Eigenvalues --- 0.27107 0.28722 0.28897 0.31224 0.31309 Eigenvalues --- 0.31431 0.31642 0.32437 0.32861 0.32882 Eigenvalues --- 0.33054 0.33063 0.34125 0.34220 0.35795 Eigenvalues --- 0.37140 0.43045 0.46122 0.50514 0.54691 Eigenvalues --- 0.62195 0.98925 1.017661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 R1 D94 1 0.50372 0.45474 0.22270 -0.15692 0.15342 D87 D7 D1 D93 D80 1 -0.15102 0.15056 -0.14939 0.14326 -0.14137 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 -0.15692 0.00001 -0.07080 2 R2 0.01289 -0.02108 0.00002 0.00121 3 R3 0.00793 -0.00350 0.00001 0.00402 4 R4 -0.19541 0.50372 -0.00003 0.00962 5 R5 -0.03706 0.09022 0.00000 0.01436 6 R6 -0.00307 -0.00319 0.00004 0.01606 7 R7 0.06181 -0.12592 0.00000 0.01972 8 R8 -0.00306 -0.00055 -0.00002 0.02070 9 R9 0.02373 -0.01084 0.00002 0.02444 10 R10 0.00792 0.00187 0.00002 0.02583 11 R11 -0.19603 0.45474 0.00003 0.03116 12 R12 0.00338 0.02570 0.00005 0.03254 13 R13 -0.00154 -0.00367 -0.00005 0.03499 14 R14 -0.00335 0.00431 0.00001 0.03751 15 R15 -0.00288 0.01162 0.00004 0.04112 16 R16 -0.00999 -0.01729 0.00001 0.04211 17 R17 0.41387 0.22270 0.00009 0.04630 18 R18 -0.00506 0.00754 0.00000 0.05235 19 R19 -0.00141 0.02702 0.00004 0.05687 20 R20 0.06595 -0.13500 0.00000 0.06403 21 R21 0.01391 -0.01190 0.00007 0.06676 22 R22 0.01242 0.03720 -0.00001 0.06962 23 R23 0.01394 -0.00985 0.00001 0.07474 24 R24 0.01799 0.01244 0.00004 0.07673 25 R25 0.00044 0.02290 0.00002 0.07831 26 R26 0.00041 0.01052 -0.00001 0.08681 27 A1 -0.05187 0.03142 -0.00009 0.09304 28 A2 -0.00896 0.00954 -0.00003 0.09973 29 A3 0.08045 -0.09573 -0.00005 0.10686 30 A4 -0.00261 0.02654 -0.00002 0.12113 31 A5 0.06266 -0.04344 -0.00002 0.12997 32 A6 0.01757 -0.03237 -0.00013 0.14473 33 A7 -0.01661 0.03466 0.00001 0.15703 34 A8 -0.00906 -0.00817 0.00002 0.16003 35 A9 0.03149 -0.02434 -0.00002 0.17037 36 A10 -0.01814 0.02366 0.00003 0.18729 37 A11 0.02938 -0.02670 0.00011 0.19116 38 A12 -0.00711 0.00225 -0.00003 0.21375 39 A13 -0.04736 0.01657 -0.00004 0.22963 40 A14 -0.01780 0.00620 0.00004 0.25103 41 A15 0.08876 -0.06428 -0.00003 0.27107 42 A16 -0.00383 0.02672 -0.00001 0.28722 43 A17 0.04867 -0.01784 0.00006 0.28897 44 A18 0.03513 -0.04266 0.00011 0.31224 45 A19 -0.01792 0.01015 -0.00003 0.31309 46 A20 -0.00489 0.00448 0.00003 0.31431 47 A21 0.01028 -0.00636 0.00002 0.31642 48 A22 0.00595 0.00383 0.00001 0.32437 49 A23 0.00314 -0.00859 -0.00005 0.32861 50 A24 0.00513 -0.00499 0.00000 0.32882 51 A25 -0.01162 0.02066 -0.00001 0.33054 52 A26 -0.00075 -0.02091 -0.00001 0.33063 53 A27 -0.01047 0.00832 0.00000 0.34125 54 A28 0.00342 -0.01934 0.00001 0.34220 55 A29 0.01398 0.01299 -0.00006 0.35795 56 A30 0.00639 -0.00472 0.00003 0.37140 57 A31 -0.05800 0.03028 0.00004 0.43045 58 A32 0.00527 -0.00689 -0.00001 0.46122 59 A33 -0.00029 -0.02619 0.00006 0.50514 60 A34 0.09051 -0.06638 -0.00001 0.54691 61 A35 0.09717 -0.02097 -0.00016 0.62195 62 A36 -0.05515 0.03357 -0.00005 0.98925 63 A37 -0.00819 0.01870 -0.00003 1.01766 64 A38 -0.03294 0.00724 0.000001000.00000 65 A39 -0.00149 0.01089 0.000001000.00000 66 A40 0.08515 -0.09432 0.000001000.00000 67 A41 0.10885 -0.05473 0.000001000.00000 68 A42 -0.05128 0.03048 0.000001000.00000 69 A43 -0.01850 0.03247 0.000001000.00000 70 A44 -0.02686 0.00785 0.000001000.00000 71 A45 0.09538 -0.01411 0.000001000.00000 72 A46 -0.11548 0.01572 0.000001000.00000 73 A47 0.04611 -0.01421 0.000001000.00000 74 A48 0.01328 -0.01843 0.000001000.00000 75 A49 -0.00731 -0.00196 0.000001000.00000 76 A50 -0.00599 0.02041 0.000001000.00000 77 A51 0.00842 -0.02628 0.000001000.00000 78 A52 -0.00334 0.01791 0.000001000.00000 79 A53 -0.00510 0.00835 0.000001000.00000 80 D1 0.14178 -0.14939 0.000001000.00000 81 D2 0.18385 -0.13724 0.000001000.00000 82 D3 -0.03799 0.04723 0.000001000.00000 83 D4 0.00408 0.05938 0.000001000.00000 84 D5 0.03002 -0.04728 0.000001000.00000 85 D6 0.07209 -0.03513 0.000001000.00000 86 D7 -0.16557 0.15056 0.000001000.00000 87 D8 -0.16903 0.12466 0.000001000.00000 88 D9 -0.16731 0.11178 0.000001000.00000 89 D10 0.00696 -0.03340 0.000001000.00000 90 D11 0.00350 -0.05930 0.000001000.00000 91 D12 0.00522 -0.07218 0.000001000.00000 92 D13 -0.04627 0.01949 0.000001000.00000 93 D14 -0.04973 -0.00641 0.000001000.00000 94 D15 -0.04801 -0.01929 0.000001000.00000 95 D16 -0.01784 0.01714 0.000001000.00000 96 D17 0.00424 0.01878 0.000001000.00000 97 D18 0.00542 0.03381 0.000001000.00000 98 D19 0.00731 0.01345 0.000001000.00000 99 D20 0.02940 0.01509 0.000001000.00000 100 D21 0.03057 0.03012 0.000001000.00000 101 D22 -0.00978 0.00485 0.000001000.00000 102 D23 0.01230 0.00649 0.000001000.00000 103 D24 0.01348 0.02152 0.000001000.00000 104 D25 0.02355 0.02025 0.000001000.00000 105 D26 0.05025 0.01536 0.000001000.00000 106 D27 -0.01433 0.00655 0.000001000.00000 107 D28 0.01237 0.00167 0.000001000.00000 108 D29 -0.16022 0.10626 0.000001000.00000 109 D30 0.03300 -0.03785 0.000001000.00000 110 D31 -0.05916 0.05013 0.000001000.00000 111 D32 -0.19067 0.11406 0.000001000.00000 112 D33 0.00255 -0.03004 0.000001000.00000 113 D34 -0.08961 0.05793 0.000001000.00000 114 D35 0.12366 -0.10262 0.000001000.00000 115 D36 0.11449 -0.08663 0.000001000.00000 116 D37 0.12375 -0.09375 0.000001000.00000 117 D38 -0.06357 0.03053 0.000001000.00000 118 D39 -0.07274 0.04652 0.000001000.00000 119 D40 -0.06349 0.03940 0.000001000.00000 120 D41 0.00193 -0.02029 0.000001000.00000 121 D42 -0.00725 -0.00429 0.000001000.00000 122 D43 0.00201 -0.01142 0.000001000.00000 123 D44 0.01092 0.01317 0.000001000.00000 124 D45 -0.01286 0.01698 0.000001000.00000 125 D46 -0.01934 0.00929 0.000001000.00000 126 D47 -0.00949 0.01252 0.000001000.00000 127 D48 -0.03327 0.01634 0.000001000.00000 128 D49 -0.03975 0.00864 0.000001000.00000 129 D50 0.00768 0.02472 0.000001000.00000 130 D51 -0.01610 0.02853 0.000001000.00000 131 D52 -0.02258 0.02084 0.000001000.00000 132 D53 0.03378 -0.02655 0.000001000.00000 133 D54 0.03988 0.00010 0.000001000.00000 134 D55 0.02227 0.00960 0.000001000.00000 135 D56 0.04878 -0.04285 0.000001000.00000 136 D57 0.05488 -0.01620 0.000001000.00000 137 D58 0.03727 -0.00670 0.000001000.00000 138 D59 0.03740 -0.03405 0.000001000.00000 139 D60 0.04350 -0.00739 0.000001000.00000 140 D61 0.02589 0.00211 0.000001000.00000 141 D62 0.00156 0.05498 0.000001000.00000 142 D63 0.01395 0.01310 0.000001000.00000 143 D64 -0.00107 0.03192 0.000001000.00000 144 D65 -0.03597 0.01153 0.000001000.00000 145 D66 -0.05445 0.03072 0.000001000.00000 146 D67 -0.04811 0.01059 0.000001000.00000 147 D68 0.10297 -0.03336 0.000001000.00000 148 D69 0.01340 -0.02124 0.000001000.00000 149 D70 0.00448 -0.01070 0.000001000.00000 150 D71 -0.01546 0.02350 0.000001000.00000 151 D72 -0.00393 0.03412 0.000001000.00000 152 D73 0.00506 -0.01323 0.000001000.00000 153 D74 0.09207 -0.11482 0.000001000.00000 154 D75 -0.10913 0.03040 0.000001000.00000 155 D76 -0.08811 0.07996 0.000001000.00000 156 D77 -0.00110 -0.02163 0.000001000.00000 157 D78 -0.20230 0.12359 0.000001000.00000 158 D79 0.11089 -0.03979 0.000001000.00000 159 D80 0.19790 -0.14137 0.000001000.00000 160 D81 -0.00330 0.00385 0.000001000.00000 161 D82 0.04749 -0.04818 0.000001000.00000 162 D83 0.03290 -0.06163 0.000001000.00000 163 D84 0.01174 -0.01706 0.000001000.00000 164 D85 -0.00286 -0.03050 0.000001000.00000 165 D86 0.20553 -0.13758 0.000001000.00000 166 D87 0.19094 -0.15102 0.000001000.00000 167 D88 -0.04205 0.01067 0.000001000.00000 168 D89 -0.03075 -0.00264 0.000001000.00000 169 D90 0.05547 0.00052 0.000001000.00000 170 D91 -0.00616 0.01068 0.000001000.00000 171 D92 0.00514 -0.00263 0.000001000.00000 172 D93 -0.14087 0.14326 0.000001000.00000 173 D94 -0.20249 0.15342 0.000001000.00000 174 D95 -0.19119 0.14011 0.000001000.00000 RFO step: Lambda0=2.414165409D-09 Lambda=-1.67576339D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181964 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63468 -0.00003 0.00000 0.00011 0.00011 2.63479 R2 2.81502 -0.00001 0.00000 0.00001 0.00001 2.81503 R3 2.08306 -0.00005 0.00000 -0.00018 -0.00018 2.08288 R4 4.10671 -0.00006 0.00000 -0.00150 -0.00150 4.10520 R5 2.63954 -0.00002 0.00000 -0.00008 -0.00008 2.63946 R6 2.07774 0.00000 0.00000 0.00001 0.00001 2.07774 R7 2.63514 -0.00004 0.00000 0.00008 0.00008 2.63522 R8 2.07769 0.00001 0.00000 0.00003 0.00003 2.07772 R9 2.81560 -0.00011 0.00000 -0.00033 -0.00033 2.81527 R10 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 R11 4.09758 0.00002 0.00000 0.00125 0.00125 4.09883 R12 2.87620 0.00003 0.00000 0.00010 0.00010 2.87630 R13 2.12409 -0.00001 0.00000 -0.00007 -0.00007 2.12401 R14 2.12828 -0.00004 0.00000 -0.00015 -0.00015 2.12813 R15 2.12819 -0.00001 0.00000 -0.00003 -0.00003 2.12816 R16 2.12422 -0.00003 0.00000 0.00034 0.00034 2.12456 R17 4.56862 -0.00004 0.00000 -0.00268 -0.00268 4.56594 R18 2.66410 -0.00003 0.00000 0.00009 0.00009 2.66419 R19 2.66339 0.00002 0.00000 0.00012 0.00012 2.66351 R20 2.66484 -0.00011 0.00000 -0.00025 -0.00025 2.66458 R21 2.06487 -0.00002 0.00000 -0.00006 -0.00006 2.06481 R22 2.81293 -0.00009 0.00000 -0.00024 -0.00024 2.81269 R23 2.06460 -0.00002 0.00000 -0.00002 -0.00002 2.06458 R24 2.81192 -0.00001 0.00000 -0.00001 -0.00001 2.81190 R25 2.30646 0.00003 0.00000 0.00008 0.00008 2.30654 R26 2.30648 -0.00004 0.00000 -0.00003 -0.00003 2.30646 A1 2.08966 -0.00003 0.00000 0.00000 0.00000 2.08965 A2 2.10267 0.00002 0.00000 0.00011 0.00011 2.10278 A3 1.61750 0.00000 0.00000 -0.00020 -0.00020 1.61730 A4 2.02234 0.00001 0.00000 -0.00020 -0.00020 2.02213 A5 1.74058 0.00001 0.00000 0.00054 0.00054 1.74112 A6 1.70316 -0.00001 0.00000 -0.00008 -0.00008 1.70309 A7 2.06159 -0.00001 0.00000 -0.00001 -0.00001 2.06158 A8 2.10763 0.00003 0.00000 0.00016 0.00016 2.10779 A9 2.10155 -0.00002 0.00000 -0.00017 -0.00017 2.10138 A10 2.06143 0.00003 0.00000 0.00004 0.00004 2.06147 A11 2.10156 -0.00004 0.00000 -0.00026 -0.00026 2.10130 A12 2.10767 0.00001 0.00000 0.00016 0.00016 2.10782 A13 2.08907 0.00001 0.00000 -0.00023 -0.00023 2.08884 A14 2.10211 0.00001 0.00000 0.00050 0.00050 2.10261 A15 1.62021 -0.00005 0.00000 -0.00016 -0.00016 1.62005 A16 2.02190 -0.00001 0.00000 -0.00010 -0.00010 2.02181 A17 1.74162 0.00002 0.00000 -0.00001 -0.00001 1.74161 A18 1.70338 0.00001 0.00000 -0.00025 -0.00025 1.70313 A19 1.98142 -0.00002 0.00000 -0.00010 -0.00010 1.98131 A20 1.92429 0.00000 0.00000 -0.00014 -0.00014 1.92414 A21 1.87298 -0.00001 0.00000 -0.00005 -0.00005 1.87293 A22 1.92019 0.00001 0.00000 0.00003 0.00003 1.92022 A23 1.90515 0.00002 0.00000 0.00016 0.00016 1.90531 A24 1.85485 0.00001 0.00000 0.00012 0.00012 1.85497 A25 1.98109 0.00002 0.00000 0.00015 0.00015 1.98123 A26 1.87353 -0.00002 0.00000 -0.00052 -0.00052 1.87301 A27 1.92403 -0.00002 0.00000 0.00027 0.00027 1.92430 A28 1.90532 -0.00001 0.00000 -0.00008 -0.00008 1.90524 A29 1.92076 -0.00001 0.00000 -0.00049 -0.00049 1.92027 A30 1.85411 0.00003 0.00000 0.00071 0.00071 1.85482 A31 1.86416 0.00001 0.00000 0.00079 0.00079 1.86494 A32 1.88346 -0.00001 0.00000 0.00002 0.00002 1.88348 A33 1.87484 0.00003 0.00000 0.00036 0.00036 1.87520 A34 1.56459 0.00001 0.00000 -0.00054 -0.00054 1.56405 A35 1.74155 -0.00011 0.00000 -0.00078 -0.00078 1.74078 A36 2.19885 -0.00002 0.00000 -0.00019 -0.00019 2.19866 A37 1.86688 0.00003 0.00000 0.00009 0.00009 1.86698 A38 2.10019 0.00002 0.00000 0.00060 0.00060 2.10079 A39 1.87533 -0.00001 0.00000 -0.00026 -0.00026 1.87507 A40 1.56232 0.00002 0.00000 0.00151 0.00151 1.56383 A41 1.73790 -0.00001 0.00000 -0.00110 -0.00110 1.73680 A42 2.19917 -0.00001 0.00000 -0.00006 -0.00006 2.19911 A43 1.86749 0.00001 0.00000 0.00010 0.00010 1.86760 A44 2.10202 -0.00001 0.00000 -0.00024 -0.00024 2.10178 A45 1.54070 -0.00005 0.00000 -0.00436 -0.00436 1.53634 A46 1.61164 0.00000 0.00000 0.00041 0.00041 1.61205 A47 1.55638 0.00002 0.00000 0.00323 0.00323 1.55961 A48 1.90334 -0.00002 0.00000 -0.00016 -0.00016 1.90318 A49 2.02588 0.00004 0.00000 0.00033 0.00033 2.02621 A50 2.35396 -0.00002 0.00000 -0.00017 -0.00017 2.35379 A51 1.90345 -0.00001 0.00000 -0.00005 -0.00005 1.90340 A52 2.02675 -0.00003 0.00000 -0.00021 -0.00021 2.02654 A53 2.35299 0.00004 0.00000 0.00026 0.00026 2.35324 D1 0.59879 -0.00001 0.00000 0.00001 0.00001 0.59879 D2 -2.71075 -0.00003 0.00000 -0.00020 -0.00020 -2.71095 D3 -2.94794 0.00000 0.00000 -0.00031 -0.00031 -2.94825 D4 0.02570 -0.00002 0.00000 -0.00052 -0.00052 0.02518 D5 -1.19535 -0.00002 0.00000 -0.00050 -0.00050 -1.19585 D6 1.77830 -0.00003 0.00000 -0.00071 -0.00071 1.77759 D7 -0.57324 0.00000 0.00000 0.00145 0.00145 -0.57179 D8 1.53384 -0.00001 0.00000 0.00109 0.00109 1.53493 D9 -2.73706 0.00000 0.00000 0.00178 0.00178 -2.73528 D10 2.95549 -0.00001 0.00000 0.00169 0.00169 2.95717 D11 -1.22061 -0.00002 0.00000 0.00132 0.00132 -1.21929 D12 0.79167 -0.00001 0.00000 0.00202 0.00202 0.79368 D13 1.15060 -0.00001 0.00000 0.00154 0.00154 1.15214 D14 -3.02550 -0.00002 0.00000 0.00118 0.00118 -3.02432 D15 -1.01322 0.00000 0.00000 0.00187 0.00187 -1.01135 D16 1.03728 -0.00002 0.00000 0.00211 0.00211 1.03939 D17 -1.19405 -0.00002 0.00000 0.00164 0.00164 -1.19241 D18 2.98043 -0.00001 0.00000 0.00170 0.00170 2.98213 D19 -1.07066 0.00001 0.00000 0.00207 0.00207 -1.06859 D20 2.98119 0.00001 0.00000 0.00161 0.00160 2.98279 D21 0.87249 0.00001 0.00000 0.00167 0.00166 0.87415 D22 -3.13013 0.00000 0.00000 0.00218 0.00218 -3.12795 D23 0.92173 0.00000 0.00000 0.00171 0.00171 0.92343 D24 -1.18697 0.00001 0.00000 0.00177 0.00177 -1.18521 D25 0.00067 0.00000 0.00000 -0.00065 -0.00065 0.00002 D26 2.97411 -0.00002 0.00000 -0.00103 -0.00103 2.97308 D27 -2.97358 0.00001 0.00000 -0.00048 -0.00048 -2.97406 D28 -0.00014 -0.00001 0.00000 -0.00086 -0.00086 -0.00100 D29 -0.59956 -0.00001 0.00000 -0.00027 -0.00027 -0.59984 D30 2.95169 -0.00004 0.00000 -0.00073 -0.00073 2.95096 D31 1.19728 -0.00002 0.00000 -0.00042 -0.00042 1.19686 D32 2.71080 0.00001 0.00000 0.00015 0.00015 2.71095 D33 -0.02113 -0.00002 0.00000 -0.00031 -0.00031 -0.02144 D34 -1.77554 0.00000 0.00000 0.00000 0.00000 -1.77554 D35 0.57351 -0.00001 0.00000 0.00172 0.00172 0.57523 D36 2.73702 -0.00002 0.00000 0.00157 0.00157 2.73860 D37 -1.53318 -0.00001 0.00000 0.00161 0.00161 -1.53157 D38 -2.95957 0.00002 0.00000 0.00230 0.00230 -2.95727 D39 -0.79605 0.00001 0.00000 0.00215 0.00215 -0.79391 D40 1.21693 0.00002 0.00000 0.00219 0.00219 1.21912 D41 -1.15400 0.00004 0.00000 0.00198 0.00198 -1.15202 D42 1.00952 0.00003 0.00000 0.00183 0.00183 1.01134 D43 3.02250 0.00003 0.00000 0.00187 0.00187 3.02437 D44 -1.03482 -0.00002 0.00000 0.00202 0.00202 -1.03280 D45 1.19694 -0.00003 0.00000 0.00169 0.00169 1.19863 D46 -2.97863 -0.00001 0.00000 0.00213 0.00213 -2.97651 D47 1.07330 -0.00001 0.00000 0.00175 0.00175 1.07505 D48 -2.97812 -0.00003 0.00000 0.00142 0.00142 -2.97671 D49 -0.87051 -0.00001 0.00000 0.00185 0.00185 -0.86866 D50 3.13262 -0.00002 0.00000 0.00158 0.00158 3.13420 D51 -0.91880 -0.00003 0.00000 0.00125 0.00125 -0.91755 D52 1.18881 -0.00001 0.00000 0.00168 0.00168 1.19049 D53 -0.00009 0.00001 0.00000 -0.00216 -0.00216 -0.00225 D54 -2.08917 0.00002 0.00000 -0.00154 -0.00154 -2.09071 D55 2.16550 0.00000 0.00000 -0.00207 -0.00207 2.16343 D56 -2.16583 0.00002 0.00000 -0.00191 -0.00191 -2.16775 D57 2.02828 0.00004 0.00000 -0.00130 -0.00130 2.02698 D58 -0.00024 0.00001 0.00000 -0.00183 -0.00183 -0.00207 D59 2.08837 0.00000 0.00000 -0.00217 -0.00217 2.08620 D60 -0.00070 0.00001 0.00000 -0.00155 -0.00155 -0.00226 D61 -2.02922 -0.00001 0.00000 -0.00209 -0.00209 -2.03130 D62 0.74268 -0.00001 0.00000 -0.00350 -0.00351 0.73918 D63 -1.45561 -0.00002 0.00000 -0.00353 -0.00353 -1.45915 D64 2.76717 -0.00002 0.00000 -0.00359 -0.00359 2.76358 D65 1.83217 -0.00001 0.00000 0.00389 0.00389 1.83606 D66 -0.07032 0.00000 0.00000 0.00420 0.00420 -0.06611 D67 -2.42438 0.00002 0.00000 0.00422 0.00422 -2.42017 D68 -1.61872 0.00001 0.00000 0.00038 0.00038 -1.61834 D69 -0.01509 0.00000 0.00000 -0.00069 -0.00069 -0.01578 D70 3.12446 0.00002 0.00000 -0.00106 -0.00106 3.12340 D71 0.01652 -0.00003 0.00000 -0.00040 -0.00040 0.01612 D72 -3.12332 0.00001 0.00000 0.00029 0.00029 -3.12303 D73 -0.00137 0.00003 0.00000 -0.00236 -0.00236 -0.00373 D74 1.78858 0.00005 0.00000 -0.00059 -0.00059 1.78799 D75 -1.85430 0.00004 0.00000 -0.00106 -0.00106 -1.85536 D76 -1.79378 0.00000 0.00000 -0.00184 -0.00184 -1.79562 D77 -0.00383 0.00001 0.00000 -0.00007 -0.00007 -0.00390 D78 2.63647 0.00001 0.00000 -0.00054 -0.00054 2.63593 D79 1.85521 -0.00007 0.00000 -0.00305 -0.00305 1.85216 D80 -2.63802 -0.00005 0.00000 -0.00128 -0.00128 -2.63930 D81 0.00229 -0.00006 0.00000 -0.00175 -0.00175 0.00054 D82 1.93839 0.00006 0.00000 0.00150 0.00150 1.93988 D83 -1.20542 0.00000 0.00000 0.00062 0.00062 -1.20480 D84 -0.01166 0.00006 0.00000 0.00139 0.00139 -0.01027 D85 3.12772 0.00000 0.00000 0.00051 0.00051 3.12823 D86 -2.68027 0.00001 0.00000 0.00053 0.00053 -2.67974 D87 0.45912 -0.00004 0.00000 -0.00035 -0.00035 0.45876 D88 -1.94153 0.00005 0.00000 0.00225 0.00225 -1.93928 D89 1.20265 0.00002 0.00000 0.00272 0.00272 1.20537 D90 1.56084 -0.00002 0.00000 -0.00292 -0.00292 1.55792 D91 0.00779 0.00004 0.00000 0.00157 0.00157 0.00936 D92 -3.13122 0.00001 0.00000 0.00204 0.00204 -3.12918 D93 -2.04853 -0.00002 0.00000 -0.00330 -0.00330 -2.05183 D94 2.68161 0.00003 0.00000 0.00118 0.00118 2.68279 D95 -0.45740 0.00000 0.00000 0.00165 0.00165 -0.45575 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007440 0.001800 NO RMS Displacement 0.001820 0.001200 NO Predicted change in Energy=-8.360759D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631755 -4.551507 3.211635 2 6 0 -1.305965 -5.771522 3.243223 3 6 0 -2.618924 -5.810582 2.768353 4 6 0 -3.180114 -4.627055 2.289858 5 6 0 -2.815053 -3.328814 2.922894 6 6 0 -1.383756 -3.285841 3.438877 7 1 0 0.452952 -4.507064 3.402189 8 1 0 -0.772459 -6.702973 3.481254 9 1 0 -3.131039 -6.773222 2.627196 10 1 0 -4.137823 -4.643107 1.744371 11 1 0 -2.990559 -2.482678 2.204160 12 1 0 -1.396573 -3.098308 4.549252 13 1 0 -0.834736 -2.419041 2.979295 14 1 0 -3.523223 -3.164530 3.782975 15 8 0 -1.057601 -2.384926 0.233378 16 6 0 -1.868165 -4.577187 0.563328 17 6 0 -0.542019 -4.541886 1.041130 18 1 0 -2.381104 -5.452464 0.157533 19 1 0 0.151503 -5.385445 1.073676 20 6 0 -0.037172 -3.159402 0.822044 21 8 0 1.019566 -2.585463 1.031055 22 6 0 -2.180883 -3.216035 0.048707 23 8 0 -3.153402 -2.696373 -0.474589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394272 0.000000 3 C 2.393869 1.396742 0.000000 4 C 2.710998 2.393980 1.394499 0.000000 5 C 2.518956 2.889080 2.494298 1.489776 0.000000 6 C 1.489650 2.494583 2.889561 2.519127 1.522070 7 H 1.102214 2.172076 3.396665 3.801427 3.506830 8 H 2.172855 1.099495 2.171180 3.394946 3.983580 9 H 3.394702 2.171125 1.099483 2.173071 3.471488 10 H 3.801811 3.396954 2.172232 1.102280 2.205901 11 H 3.295302 3.838490 3.395787 2.154444 1.123978 12 H 2.118007 2.976574 3.467301 3.259286 2.170314 13 H 2.154669 3.395710 3.838017 3.294153 2.180028 14 H 3.257410 3.464675 2.974694 2.118042 1.126159 15 O 3.707483 4.537608 4.538607 3.709624 3.348591 16 C 2.922823 2.987364 2.635724 2.169009 2.832416 17 C 2.172380 2.635305 2.984364 2.919952 3.190496 18 H 3.633109 3.283170 2.645976 2.422091 3.513605 19 H 2.424832 2.642007 3.275353 3.626833 4.055834 20 C 2.828715 3.780888 4.181186 3.766505 3.486960 21 O 3.368549 4.522473 5.163159 4.836320 4.340038 22 C 3.766616 4.183411 3.784182 2.830583 2.945478 23 O 4.836162 5.166400 4.527763 3.372004 3.472369 6 7 8 9 10 6 C 0.000000 7 H 2.205953 0.000000 8 H 3.471639 2.515929 0.000000 9 H 3.984175 4.310577 2.509432 0.000000 10 H 3.506908 4.882836 4.311089 2.516026 0.000000 11 H 2.179774 4.170274 4.935770 4.313637 2.488990 12 H 1.126173 2.592506 3.811003 4.495293 4.215236 13 H 1.124269 2.489342 4.313690 4.935167 4.169159 14 H 2.170354 4.213949 4.492028 3.809500 2.592263 15 O 3.345631 4.102024 5.410687 5.411714 4.107341 16 C 3.189202 3.667647 3.772775 3.267564 2.559405 17 C 2.834672 2.562378 3.267660 3.767956 3.665325 18 H 4.056622 4.410607 3.898542 2.899317 2.501834 19 H 3.515613 2.506870 2.895862 3.887728 4.404454 20 C 2.945690 2.951874 4.490984 5.088249 4.457287 21 O 3.473341 3.104172 5.115537 6.108397 5.598338 22 C 3.483323 4.455299 5.091638 4.494995 2.956590 23 O 4.335243 5.595873 6.113135 5.122721 3.111694 11 12 13 14 15 11 H 0.000000 12 H 2.901595 0.000000 13 H 2.291824 1.800508 0.000000 14 H 1.800364 2.261461 2.903380 0.000000 15 O 2.762221 4.387549 2.755158 4.391665 0.000000 16 C 2.887744 4.277508 3.400363 3.885993 2.360485 17 C 3.404163 3.888586 2.889402 4.278131 2.360247 18 H 3.657833 5.079227 4.422133 4.436542 3.341737 19 H 4.424545 4.439275 3.661093 5.077044 3.342326 20 C 3.330270 3.967844 2.416191 4.573805 1.409828 21 O 4.179455 4.298657 2.694768 5.342782 2.234083 22 C 2.416478 4.569892 3.321997 3.968538 1.409471 23 O 2.692188 5.337319 4.169225 4.299161 2.233965 16 17 18 19 20 16 C 0.000000 17 C 1.410037 0.000000 18 H 1.092651 2.234308 0.000000 19 H 2.234456 1.092530 2.694051 0.000000 20 C 2.330146 1.487995 3.345703 2.248150 0.000000 21 O 3.539029 2.503246 4.532913 2.931765 1.220569 22 C 1.488409 2.329949 2.248010 3.346180 2.279639 23 O 2.503311 3.538735 2.931222 4.533280 3.406837 21 22 23 21 O 0.000000 22 C 3.406685 0.000000 23 O 4.437671 1.220524 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370893 -1.355154 0.137838 2 6 0 -2.306798 -0.700484 -0.661838 3 6 0 -2.307244 0.696253 -0.665646 4 6 0 -1.371530 1.355834 0.130608 5 6 0 -0.967221 0.764832 1.437009 6 6 0 -0.965227 -0.757232 1.440520 7 1 0 -1.211238 -2.441053 0.036790 8 1 0 -2.915525 -1.259040 -1.387341 9 1 0 -2.915615 1.250380 -1.394815 10 1 0 -1.214406 2.441769 0.025349 11 1 0 0.042768 1.151663 1.742967 12 1 0 -1.690630 -1.126049 2.218999 13 1 0 0.046646 -1.140155 1.746239 14 1 0 -1.695319 1.135397 2.212115 15 8 0 2.077920 -0.001408 0.273801 16 6 0 0.292575 0.705356 -1.099121 17 6 0 0.291888 -0.704681 -1.099611 18 1 0 -0.063746 1.347651 -1.908058 19 1 0 -0.068055 -1.346396 -1.907240 20 6 0 1.424447 -1.140714 -0.238614 21 8 0 1.884463 -2.220116 0.097638 22 6 0 1.426551 1.138924 -0.238030 23 8 0 1.888347 2.217553 0.098099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201598 0.8805404 0.6751892 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5362737348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000979 -0.000042 -0.001160 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504189259125E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 0.000017514 -0.000051187 -0.000063394 2 6 0.000028180 0.000047287 0.000059034 3 6 -0.000086323 0.000093367 -0.000091649 4 6 -0.000060374 -0.000067170 0.000110114 5 6 0.000006885 0.000028191 0.000009970 6 6 0.000023904 0.000110571 -0.000035645 7 1 0.000022071 0.000003345 -0.000015078 8 1 0.000006905 -0.000003743 -0.000039805 9 1 -0.000006104 0.000006448 0.000007403 10 1 0.000030699 -0.000006612 -0.000026951 11 1 -0.000004956 0.000017110 -0.000018389 12 1 -0.000008778 -0.000002782 -0.000002886 13 1 -0.000062135 -0.000125307 0.000050636 14 1 0.000011852 0.000001138 0.000016919 15 8 0.000100304 -0.000010428 0.000050251 16 6 0.000074623 -0.000058886 -0.000126752 17 6 0.000040764 -0.000002736 0.000071669 18 1 0.000005375 -0.000005845 0.000035524 19 1 -0.000000945 -0.000004087 0.000010737 20 6 0.000015543 0.000111236 -0.000059491 21 8 -0.000086783 -0.000036511 -0.000013345 22 6 -0.000062624 -0.000061100 0.000081505 23 8 -0.000005597 0.000017701 -0.000010377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126752 RMS 0.000052038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131863 RMS 0.000022592 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 26 29 30 31 32 33 35 37 38 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07048 0.00169 0.00411 0.00956 0.01300 Eigenvalues --- 0.01529 0.01969 0.02068 0.02442 0.02564 Eigenvalues --- 0.03120 0.03223 0.03490 0.03734 0.04089 Eigenvalues --- 0.04195 0.04583 0.05223 0.05669 0.06403 Eigenvalues --- 0.06655 0.06962 0.07472 0.07673 0.07826 Eigenvalues --- 0.08667 0.09188 0.09953 0.10666 0.12109 Eigenvalues --- 0.12988 0.14403 0.15702 0.16002 0.17031 Eigenvalues --- 0.18713 0.19111 0.21363 0.22963 0.25097 Eigenvalues --- 0.27118 0.28721 0.28902 0.31228 0.31309 Eigenvalues --- 0.31428 0.31641 0.32444 0.32869 0.32883 Eigenvalues --- 0.33055 0.33064 0.34125 0.34222 0.35779 Eigenvalues --- 0.37141 0.43038 0.46264 0.50507 0.54728 Eigenvalues --- 0.62192 0.98976 1.017771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 R1 D94 1 0.50132 0.45673 0.21941 -0.15688 0.15602 D7 D87 D1 D95 D80 1 0.15197 -0.15027 -0.14893 0.14548 -0.14223 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06446 -0.15688 0.00003 -0.07048 2 R2 0.01294 -0.02116 0.00000 0.00169 3 R3 0.00795 -0.00357 -0.00001 0.00411 4 R4 -0.19453 0.50132 -0.00002 0.00956 5 R5 -0.03702 0.08968 0.00003 0.01300 6 R6 -0.00307 -0.00328 0.00002 0.01529 7 R7 0.06170 -0.12576 0.00001 0.01969 8 R8 -0.00306 -0.00067 -0.00003 0.02068 9 R9 0.02365 -0.01045 0.00000 0.02442 10 R10 0.00790 0.00192 0.00001 0.02564 11 R11 -0.19554 0.45673 -0.00001 0.03120 12 R12 0.00329 0.02587 0.00002 0.03223 13 R13 -0.00153 -0.00347 -0.00001 0.03490 14 R14 -0.00332 0.00449 0.00001 0.03734 15 R15 -0.00287 0.01177 0.00003 0.04089 16 R16 -0.01014 -0.01687 0.00001 0.04195 17 R17 0.41477 0.21941 0.00001 0.04583 18 R18 -0.00503 0.00764 0.00000 0.05223 19 R19 -0.00136 0.02703 0.00001 0.05669 20 R20 0.06587 -0.13538 0.00000 0.06403 21 R21 0.01390 -0.01202 0.00002 0.06655 22 R22 0.01244 0.03731 -0.00002 0.06962 23 R23 0.01392 -0.00991 0.00001 0.07472 24 R24 0.01797 0.01194 0.00003 0.07673 25 R25 0.00043 0.02265 0.00003 0.07826 26 R26 0.00041 0.01098 -0.00004 0.08667 27 A1 -0.05188 0.03166 -0.00004 0.09188 28 A2 -0.00896 0.00890 -0.00002 0.09953 29 A3 0.08043 -0.09556 -0.00001 0.10666 30 A4 -0.00256 0.02653 0.00000 0.12109 31 A5 0.06261 -0.04270 -0.00002 0.12988 32 A6 0.01739 -0.03211 -0.00006 0.14403 33 A7 -0.01658 0.03495 0.00000 0.15702 34 A8 -0.00909 -0.00821 -0.00001 0.16002 35 A9 0.03148 -0.02441 0.00000 0.17031 36 A10 -0.01816 0.02338 -0.00001 0.18713 37 A11 0.02940 -0.02660 0.00004 0.19111 38 A12 -0.00710 0.00244 0.00005 0.21363 39 A13 -0.04728 0.01641 0.00005 0.22963 40 A14 -0.01781 0.00696 0.00004 0.25097 41 A15 0.08875 -0.06446 0.00007 0.27118 42 A16 -0.00378 0.02638 0.00006 0.28721 43 A17 0.04867 -0.01820 0.00001 0.28902 44 A18 0.03504 -0.04288 -0.00001 0.31228 45 A19 -0.01795 0.01018 -0.00001 0.31309 46 A20 -0.00482 0.00435 0.00001 0.31428 47 A21 0.01027 -0.00627 -0.00002 0.31641 48 A22 0.00593 0.00421 -0.00004 0.32444 49 A23 0.00315 -0.00871 0.00004 0.32869 50 A24 0.00509 -0.00526 0.00001 0.32883 51 A25 -0.01154 0.02031 0.00001 0.33055 52 A26 -0.00076 -0.02158 -0.00001 0.33064 53 A27 -0.01040 0.00955 -0.00001 0.34125 54 A28 0.00343 -0.01932 0.00000 0.34222 55 A29 0.01389 0.01280 0.00000 0.35779 56 A30 0.00631 -0.00476 0.00003 0.37141 57 A31 -0.05804 0.02988 0.00007 0.43038 58 A32 0.00528 -0.00694 0.00004 0.46264 59 A33 -0.00034 -0.02578 0.00015 0.50507 60 A34 0.09039 -0.06710 -0.00005 0.54728 61 A35 0.09729 -0.02258 -0.00006 0.62192 62 A36 -0.05499 0.03338 0.00007 0.98976 63 A37 -0.00822 0.01883 -0.00010 1.01777 64 A38 -0.03286 0.00816 0.000001000.00000 65 A39 -0.00151 0.01046 0.000001000.00000 66 A40 0.08488 -0.09167 0.000001000.00000 67 A41 0.10898 -0.05642 0.000001000.00000 68 A42 -0.05127 0.03069 0.000001000.00000 69 A43 -0.01842 0.03254 0.000001000.00000 70 A44 -0.02691 0.00714 0.000001000.00000 71 A45 0.09616 -0.02087 0.000001000.00000 72 A46 -0.11547 0.01710 0.000001000.00000 73 A47 0.04548 -0.00858 0.000001000.00000 74 A48 0.01323 -0.01839 0.000001000.00000 75 A49 -0.00738 -0.00192 0.000001000.00000 76 A50 -0.00587 0.02034 0.000001000.00000 77 A51 0.00840 -0.02650 0.000001000.00000 78 A52 -0.00330 0.01815 0.000001000.00000 79 A53 -0.00513 0.00833 0.000001000.00000 80 D1 0.14167 -0.14893 0.000001000.00000 81 D2 0.18368 -0.13556 0.000001000.00000 82 D3 -0.03780 0.04639 0.000001000.00000 83 D4 0.00420 0.05975 0.000001000.00000 84 D5 0.02998 -0.04782 0.000001000.00000 85 D6 0.07198 -0.03446 0.000001000.00000 86 D7 -0.16572 0.15197 0.000001000.00000 87 D8 -0.16911 0.12542 0.000001000.00000 88 D9 -0.16746 0.11274 0.000001000.00000 89 D10 0.00651 -0.03056 0.000001000.00000 90 D11 0.00313 -0.05711 0.000001000.00000 91 D12 0.00478 -0.06979 0.000001000.00000 92 D13 -0.04649 0.02160 0.000001000.00000 93 D14 -0.04988 -0.00494 0.000001000.00000 94 D15 -0.04823 -0.01762 0.000001000.00000 95 D16 -0.01811 0.01935 0.000001000.00000 96 D17 0.00401 0.01989 0.000001000.00000 97 D18 0.00519 0.03531 0.000001000.00000 98 D19 0.00701 0.01532 0.000001000.00000 99 D20 0.02914 0.01585 0.000001000.00000 100 D21 0.03032 0.03127 0.000001000.00000 101 D22 -0.01010 0.00651 0.000001000.00000 102 D23 0.01203 0.00704 0.000001000.00000 103 D24 0.01321 0.02246 0.000001000.00000 104 D25 0.02366 0.01927 0.000001000.00000 105 D26 0.05032 0.01443 0.000001000.00000 106 D27 -0.01414 0.00436 0.000001000.00000 107 D28 0.01252 -0.00048 0.000001000.00000 108 D29 -0.16009 0.10620 0.000001000.00000 109 D30 0.03305 -0.03873 0.000001000.00000 110 D31 -0.05906 0.04954 0.000001000.00000 111 D32 -0.19053 0.11397 0.000001000.00000 112 D33 0.00262 -0.03095 0.000001000.00000 113 D34 -0.08950 0.05732 0.000001000.00000 114 D35 0.12329 -0.10082 0.000001000.00000 115 D36 0.11414 -0.08441 0.000001000.00000 116 D37 0.12338 -0.09187 0.000001000.00000 117 D38 -0.06381 0.03332 0.000001000.00000 118 D39 -0.07297 0.04973 0.000001000.00000 119 D40 -0.06372 0.04226 0.000001000.00000 120 D41 0.00158 -0.01804 0.000001000.00000 121 D42 -0.00757 -0.00163 0.000001000.00000 122 D43 0.00167 -0.00909 0.000001000.00000 123 D44 0.01061 0.01537 0.000001000.00000 124 D45 -0.01305 0.01882 0.000001000.00000 125 D46 -0.01966 0.01186 0.000001000.00000 126 D47 -0.00975 0.01449 0.000001000.00000 127 D48 -0.03341 0.01793 0.000001000.00000 128 D49 -0.04002 0.01098 0.000001000.00000 129 D50 0.00742 0.02619 0.000001000.00000 130 D51 -0.01624 0.02964 0.000001000.00000 131 D52 -0.02285 0.02268 0.000001000.00000 132 D53 0.03417 -0.02886 0.000001000.00000 133 D54 0.04021 -0.00114 0.000001000.00000 134 D55 0.02274 0.00850 0.000001000.00000 135 D56 0.04911 -0.04530 0.000001000.00000 136 D57 0.05515 -0.01758 0.000001000.00000 137 D58 0.03768 -0.00794 0.000001000.00000 138 D59 0.03777 -0.03630 0.000001000.00000 139 D60 0.04381 -0.00859 0.000001000.00000 140 D61 0.02634 0.00106 0.000001000.00000 141 D62 0.00235 0.05113 0.000001000.00000 142 D63 0.01465 0.00896 0.000001000.00000 143 D64 -0.00030 0.02787 0.000001000.00000 144 D65 -0.03656 0.01586 0.000001000.00000 145 D66 -0.05543 0.03531 0.000001000.00000 146 D67 -0.04877 0.01492 0.000001000.00000 147 D68 0.10286 -0.03595 0.000001000.00000 148 D69 0.01347 -0.02461 0.000001000.00000 149 D70 0.00461 -0.01624 0.000001000.00000 150 D71 -0.01540 0.02564 0.000001000.00000 151 D72 -0.00393 0.03428 0.000001000.00000 152 D73 0.00539 -0.01579 0.000001000.00000 153 D74 0.09199 -0.11410 0.000001000.00000 154 D75 -0.10896 0.02990 0.000001000.00000 155 D76 -0.08766 0.07809 0.000001000.00000 156 D77 -0.00106 -0.02022 0.000001000.00000 157 D78 -0.20201 0.12378 0.000001000.00000 158 D79 0.11132 -0.04392 0.000001000.00000 159 D80 0.19792 -0.14223 0.000001000.00000 160 D81 -0.00302 0.00177 0.000001000.00000 161 D82 0.04725 -0.04830 0.000001000.00000 162 D83 0.03275 -0.05924 0.000001000.00000 163 D84 0.01152 -0.01702 0.000001000.00000 164 D85 -0.00298 -0.02796 0.000001000.00000 165 D86 0.20535 -0.13933 0.000001000.00000 166 D87 0.19085 -0.15027 0.000001000.00000 167 D88 -0.04229 0.01525 0.000001000.00000 168 D89 -0.03107 0.00471 0.000001000.00000 169 D90 0.05607 -0.00269 0.000001000.00000 170 D91 -0.00639 0.01413 0.000001000.00000 171 D92 0.00484 0.00359 0.000001000.00000 172 D93 -0.13999 0.13920 0.000001000.00000 173 D94 -0.20245 0.15602 0.000001000.00000 174 D95 -0.19123 0.14548 0.000001000.00000 RFO step: Lambda0=1.531138750D-08 Lambda=-5.38225954D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040988 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63479 -0.00003 0.00000 0.00005 0.00005 2.63484 R2 2.81503 0.00003 0.00000 0.00013 0.00013 2.81516 R3 2.08288 0.00002 0.00000 0.00007 0.00007 2.08295 R4 4.10520 -0.00005 0.00000 -0.00076 -0.00076 4.10444 R5 2.63946 0.00006 0.00000 0.00004 0.00004 2.63950 R6 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07774 R7 2.63522 -0.00011 0.00000 -0.00019 -0.00019 2.63503 R8 2.07772 0.00000 0.00000 -0.00002 -0.00002 2.07770 R9 2.81527 0.00003 0.00000 0.00018 0.00018 2.81544 R10 2.08301 -0.00001 0.00000 -0.00003 -0.00003 2.08297 R11 4.09883 0.00004 0.00000 0.00034 0.00034 4.09918 R12 2.87630 0.00000 0.00000 -0.00001 -0.00001 2.87628 R13 2.12401 0.00003 0.00000 0.00007 0.00007 2.12408 R14 2.12813 0.00001 0.00000 0.00004 0.00004 2.12817 R15 2.12816 0.00000 0.00000 0.00001 0.00001 2.12817 R16 2.12456 -0.00013 0.00000 -0.00034 -0.00034 2.12422 R17 4.56594 0.00000 0.00000 -0.00025 -0.00025 4.56569 R18 2.66419 -0.00009 0.00000 -0.00015 -0.00015 2.66404 R19 2.66351 0.00005 0.00000 0.00010 0.00010 2.66362 R20 2.66458 0.00000 0.00000 0.00014 0.00014 2.66472 R21 2.06481 -0.00001 0.00000 -0.00003 -0.00003 2.06478 R22 2.81269 -0.00003 0.00000 -0.00006 -0.00006 2.81262 R23 2.06458 0.00000 0.00000 0.00004 0.00004 2.06462 R24 2.81190 0.00002 0.00000 0.00010 0.00010 2.81201 R25 2.30654 -0.00009 0.00000 -0.00008 -0.00008 2.30646 R26 2.30646 0.00002 0.00000 0.00003 0.00003 2.30649 A1 2.08965 -0.00002 0.00000 -0.00019 -0.00019 2.08947 A2 2.10278 0.00002 0.00000 -0.00001 -0.00001 2.10277 A3 1.61730 -0.00001 0.00000 0.00032 0.00032 1.61762 A4 2.02213 0.00000 0.00000 0.00003 0.00003 2.02216 A5 1.74112 0.00002 0.00000 0.00022 0.00022 1.74134 A6 1.70309 -0.00002 0.00000 -0.00012 -0.00012 1.70297 A7 2.06158 0.00000 0.00000 0.00000 0.00000 2.06159 A8 2.10779 0.00000 0.00000 -0.00002 -0.00002 2.10777 A9 2.10138 0.00000 0.00000 -0.00004 -0.00004 2.10133 A10 2.06147 0.00002 0.00000 0.00001 0.00001 2.06147 A11 2.10130 0.00000 0.00000 0.00003 0.00003 2.10134 A12 2.10782 -0.00001 0.00000 0.00000 0.00000 2.10782 A13 2.08884 0.00001 0.00000 -0.00002 -0.00002 2.08881 A14 2.10261 -0.00001 0.00000 0.00003 0.00003 2.10264 A15 1.62005 -0.00003 0.00000 -0.00030 -0.00030 1.61975 A16 2.02181 0.00001 0.00000 0.00010 0.00010 2.02191 A17 1.74161 0.00001 0.00000 0.00019 0.00019 1.74180 A18 1.70313 0.00000 0.00000 -0.00016 -0.00016 1.70297 A19 1.98131 -0.00002 0.00000 -0.00009 -0.00009 1.98122 A20 1.92414 0.00001 0.00000 0.00007 0.00007 1.92422 A21 1.87293 0.00001 0.00000 0.00010 0.00010 1.87303 A22 1.92022 0.00000 0.00000 0.00002 0.00002 1.92024 A23 1.90531 0.00000 0.00000 -0.00011 -0.00011 1.90520 A24 1.85497 0.00000 0.00000 0.00000 0.00000 1.85496 A25 1.98123 0.00002 0.00000 0.00004 0.00004 1.98127 A26 1.87301 0.00001 0.00000 0.00001 0.00001 1.87302 A27 1.92430 -0.00002 0.00000 0.00009 0.00009 1.92438 A28 1.90524 -0.00001 0.00000 -0.00001 -0.00001 1.90524 A29 1.92027 0.00000 0.00000 -0.00018 -0.00018 1.92009 A30 1.85482 0.00000 0.00000 0.00006 0.00006 1.85488 A31 1.86494 0.00003 0.00000 0.00018 0.00018 1.86512 A32 1.88348 0.00000 0.00000 -0.00001 -0.00001 1.88347 A33 1.87520 0.00001 0.00000 0.00022 0.00022 1.87541 A34 1.56405 0.00001 0.00000 0.00005 0.00005 1.56411 A35 1.74078 -0.00005 0.00000 -0.00086 -0.00086 1.73991 A36 2.19866 0.00000 0.00000 -0.00004 -0.00004 2.19862 A37 1.86698 0.00000 0.00000 0.00002 0.00002 1.86699 A38 2.10079 0.00001 0.00000 0.00030 0.00030 2.10109 A39 1.87507 0.00000 0.00000 -0.00022 -0.00022 1.87485 A40 1.56383 0.00000 0.00000 0.00037 0.00037 1.56420 A41 1.73680 -0.00001 0.00000 0.00018 0.00018 1.73698 A42 2.19911 -0.00001 0.00000 -0.00004 -0.00004 2.19907 A43 1.86760 -0.00001 0.00000 -0.00009 -0.00009 1.86750 A44 2.10178 0.00002 0.00000 -0.00004 -0.00004 2.10174 A45 1.53634 -0.00001 0.00000 -0.00072 -0.00072 1.53562 A46 1.61205 -0.00002 0.00000 -0.00007 -0.00007 1.61197 A47 1.55961 0.00001 0.00000 0.00090 0.00090 1.56051 A48 1.90318 0.00001 0.00000 0.00007 0.00007 1.90325 A49 2.02621 -0.00001 0.00000 -0.00004 -0.00004 2.02617 A50 2.35379 0.00000 0.00000 -0.00002 -0.00003 2.35377 A51 1.90340 -0.00001 0.00000 0.00001 0.00001 1.90340 A52 2.02654 -0.00001 0.00000 -0.00008 -0.00008 2.02646 A53 2.35324 0.00002 0.00000 0.00008 0.00008 2.35332 D1 0.59879 0.00000 0.00000 0.00040 0.00040 0.59919 D2 -2.71095 -0.00002 0.00000 0.00002 0.00002 -2.71093 D3 -2.94825 0.00000 0.00000 -0.00007 -0.00007 -2.94832 D4 0.02518 -0.00001 0.00000 -0.00045 -0.00045 0.02473 D5 -1.19585 -0.00001 0.00000 -0.00001 -0.00001 -1.19586 D6 1.77759 -0.00003 0.00000 -0.00039 -0.00039 1.77720 D7 -0.57179 0.00000 0.00000 -0.00015 -0.00015 -0.57193 D8 1.53493 0.00000 0.00000 -0.00012 -0.00012 1.53481 D9 -2.73528 0.00000 0.00000 0.00000 0.00000 -2.73528 D10 2.95717 -0.00001 0.00000 0.00031 0.00031 2.95748 D11 -1.21929 -0.00001 0.00000 0.00033 0.00033 -1.21896 D12 0.79368 -0.00001 0.00000 0.00045 0.00045 0.79413 D13 1.15214 0.00000 0.00000 0.00031 0.00031 1.15246 D14 -3.02432 0.00000 0.00000 0.00034 0.00034 -3.02398 D15 -1.01135 0.00000 0.00000 0.00046 0.00046 -1.01089 D16 1.03939 -0.00002 0.00000 -0.00046 -0.00046 1.03893 D17 -1.19241 -0.00002 0.00000 -0.00051 -0.00051 -1.19292 D18 2.98213 -0.00003 0.00000 -0.00056 -0.00056 2.98158 D19 -1.06859 0.00000 0.00000 -0.00038 -0.00038 -1.06896 D20 2.98279 0.00000 0.00000 -0.00043 -0.00043 2.98237 D21 0.87415 -0.00001 0.00000 -0.00047 -0.00047 0.87368 D22 -3.12795 0.00000 0.00000 -0.00043 -0.00043 -3.12837 D23 0.92343 0.00000 0.00000 -0.00048 -0.00048 0.92296 D24 -1.18521 -0.00002 0.00000 -0.00052 -0.00052 -1.18573 D25 0.00002 -0.00001 0.00000 -0.00031 -0.00031 -0.00029 D26 2.97308 -0.00001 0.00000 -0.00007 -0.00007 2.97301 D27 -2.97406 0.00001 0.00000 0.00006 0.00006 -2.97399 D28 -0.00100 0.00001 0.00000 0.00031 0.00031 -0.00069 D29 -0.59984 0.00000 0.00000 -0.00006 -0.00006 -0.59989 D30 2.95096 -0.00002 0.00000 -0.00039 -0.00039 2.95058 D31 1.19686 -0.00001 0.00000 -0.00002 -0.00002 1.19684 D32 2.71095 0.00000 0.00000 -0.00031 -0.00031 2.71064 D33 -0.02144 -0.00002 0.00000 -0.00063 -0.00063 -0.02207 D34 -1.77554 -0.00001 0.00000 -0.00027 -0.00027 -1.77581 D35 0.57523 -0.00001 0.00000 0.00027 0.00027 0.57550 D36 2.73860 -0.00001 0.00000 0.00029 0.00029 2.73889 D37 -1.53157 0.00000 0.00000 0.00038 0.00038 -1.53118 D38 -2.95727 0.00001 0.00000 0.00057 0.00057 -2.95670 D39 -0.79391 0.00001 0.00000 0.00059 0.00059 -0.79331 D40 1.21912 0.00002 0.00000 0.00068 0.00068 1.21980 D41 -1.15202 0.00002 0.00000 0.00052 0.00052 -1.15150 D42 1.01134 0.00002 0.00000 0.00054 0.00054 1.01189 D43 3.02437 0.00003 0.00000 0.00063 0.00063 3.02500 D44 -1.03280 -0.00002 0.00000 -0.00044 -0.00044 -1.03324 D45 1.19863 -0.00002 0.00000 -0.00041 -0.00041 1.19822 D46 -2.97651 -0.00001 0.00000 -0.00018 -0.00018 -2.97668 D47 1.07505 -0.00002 0.00000 -0.00051 -0.00051 1.07454 D48 -2.97671 -0.00001 0.00000 -0.00048 -0.00048 -2.97718 D49 -0.86866 0.00000 0.00000 -0.00024 -0.00024 -0.86890 D50 3.13420 -0.00001 0.00000 -0.00040 -0.00040 3.13380 D51 -0.91755 0.00000 0.00000 -0.00037 -0.00037 -0.91792 D52 1.19049 0.00001 0.00000 -0.00013 -0.00013 1.19036 D53 -0.00225 0.00001 0.00000 -0.00012 -0.00012 -0.00237 D54 -2.09071 0.00000 0.00000 -0.00015 -0.00015 -2.09086 D55 2.16343 0.00000 0.00000 -0.00012 -0.00012 2.16331 D56 -2.16775 0.00001 0.00000 -0.00017 -0.00017 -2.16792 D57 2.02698 0.00000 0.00000 -0.00020 -0.00020 2.02678 D58 -0.00207 0.00000 0.00000 -0.00017 -0.00017 -0.00223 D59 2.08620 0.00001 0.00000 -0.00012 -0.00012 2.08608 D60 -0.00226 0.00000 0.00000 -0.00015 -0.00015 -0.00241 D61 -2.03130 0.00000 0.00000 -0.00012 -0.00012 -2.03142 D62 0.73918 -0.00001 0.00000 -0.00035 -0.00035 0.73883 D63 -1.45915 -0.00002 0.00000 -0.00033 -0.00033 -1.45948 D64 2.76358 0.00000 0.00000 -0.00026 -0.00026 2.76332 D65 1.83606 -0.00001 0.00000 -0.00006 -0.00006 1.83599 D66 -0.06611 -0.00002 0.00000 -0.00011 -0.00011 -0.06622 D67 -2.42017 -0.00001 0.00000 -0.00013 -0.00013 -2.42029 D68 -1.61834 0.00002 0.00000 -0.00042 -0.00042 -1.61876 D69 -0.01578 -0.00001 0.00000 -0.00075 -0.00075 -0.01653 D70 3.12340 0.00001 0.00000 -0.00107 -0.00107 3.12233 D71 0.01612 -0.00001 0.00000 0.00044 0.00044 0.01656 D72 -3.12303 0.00000 0.00000 0.00006 0.00006 -3.12297 D73 -0.00373 0.00002 0.00000 0.00045 0.00045 -0.00328 D74 1.78799 0.00002 0.00000 0.00074 0.00074 1.78873 D75 -1.85536 0.00003 0.00000 0.00038 0.00038 -1.85498 D76 -1.79562 0.00000 0.00000 0.00023 0.00023 -1.79540 D77 -0.00390 0.00000 0.00000 0.00051 0.00051 -0.00339 D78 2.63593 0.00001 0.00000 0.00015 0.00015 2.63609 D79 1.85216 -0.00003 0.00000 -0.00042 -0.00042 1.85174 D80 -2.63930 -0.00003 0.00000 -0.00014 -0.00014 -2.63943 D81 0.00054 -0.00002 0.00000 -0.00050 -0.00050 0.00004 D82 1.93988 0.00001 0.00000 -0.00004 -0.00004 1.93984 D83 -1.20480 0.00000 0.00000 0.00043 0.00043 -1.20437 D84 -0.01027 0.00002 0.00000 0.00006 0.00006 -0.01021 D85 3.12823 0.00001 0.00000 0.00053 0.00053 3.12876 D86 -2.67974 -0.00001 0.00000 -0.00044 -0.00044 -2.68018 D87 0.45876 -0.00002 0.00000 0.00004 0.00004 0.45880 D88 -1.93928 0.00002 0.00000 0.00098 0.00098 -1.93829 D89 1.20537 0.00000 0.00000 0.00139 0.00139 1.20676 D90 1.55792 0.00000 0.00000 0.00000 0.00000 1.55792 D91 0.00936 0.00002 0.00000 0.00079 0.00079 0.01014 D92 -3.12918 -0.00001 0.00000 0.00120 0.00120 -3.12799 D93 -2.05183 0.00000 0.00000 -0.00033 -0.00033 -2.05216 D94 2.68279 0.00002 0.00000 0.00045 0.00045 2.68324 D95 -0.45575 0.00000 0.00000 0.00086 0.00086 -0.45489 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002078 0.001800 NO RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-2.614618D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631825 -4.551564 3.211336 2 6 0 -1.306292 -5.771460 3.243164 3 6 0 -2.619225 -5.810389 2.768151 4 6 0 -3.180227 -4.626886 2.289669 5 6 0 -2.815135 -3.328639 2.922893 6 6 0 -1.383782 -3.285812 3.438716 7 1 0 0.452896 -4.507284 3.402075 8 1 0 -0.772913 -6.702991 3.481148 9 1 0 -3.131514 -6.772942 2.627117 10 1 0 -4.137685 -4.642848 1.743773 11 1 0 -2.990737 -2.482324 2.204333 12 1 0 -1.396463 -3.098302 4.549102 13 1 0 -0.835001 -2.419120 2.979090 14 1 0 -3.523120 -3.164454 3.783175 15 8 0 -1.057976 -2.384870 0.234228 16 6 0 -1.867675 -4.577596 0.563352 17 6 0 -0.541499 -4.541926 1.041259 18 1 0 -2.380370 -5.453076 0.157730 19 1 0 0.152318 -5.385273 1.073606 20 6 0 -0.037087 -3.159246 0.822034 21 8 0 1.019757 -2.585248 1.030085 22 6 0 -2.180953 -3.216413 0.049251 23 8 0 -3.153797 -2.696763 -0.473489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394298 0.000000 3 C 2.393912 1.396763 0.000000 4 C 2.710996 2.393917 1.394399 0.000000 5 C 2.519046 2.889041 2.494276 1.489869 0.000000 6 C 1.489721 2.494533 2.889544 2.519127 1.522064 7 H 1.102252 2.172127 3.396744 3.801491 3.506971 8 H 2.172866 1.099490 2.171168 3.394848 3.983538 9 H 3.394743 2.171155 1.099472 2.172971 3.471427 10 H 3.801728 3.396870 2.172147 1.102263 2.206039 11 H 3.295493 3.838612 3.395870 2.154608 1.124017 12 H 2.118079 2.976471 3.467326 3.259359 2.170309 13 H 2.154654 3.395591 3.837793 3.293876 2.179751 14 H 3.257401 3.464451 2.974605 2.118217 1.126182 15 O 3.706662 4.536998 4.537890 3.708830 3.347720 16 C 2.922297 2.986947 2.635478 2.169192 2.832845 17 C 2.171978 2.635346 2.984644 2.920382 3.190930 18 H 3.632444 3.282517 2.645567 2.422298 3.514027 19 H 2.424839 2.642663 3.276226 3.627646 4.056524 20 C 2.828609 3.781060 4.181312 3.766596 3.487098 21 O 3.369270 4.523292 5.163778 4.836807 4.340709 22 C 3.765795 4.182628 3.783280 2.829745 2.944928 23 O 4.835139 5.165322 4.526440 3.370625 3.471220 6 7 8 9 10 6 C 0.000000 7 H 2.206065 0.000000 8 H 3.471610 2.515947 0.000000 9 H 3.984135 4.310656 2.509434 0.000000 10 H 3.506902 4.882804 4.310957 2.515945 0.000000 11 H 2.179816 4.170570 4.935892 4.313696 2.489070 12 H 1.126179 2.592495 3.810922 4.495265 4.215423 13 H 1.124087 2.489583 4.313638 4.934939 4.168776 14 H 2.170288 4.213921 4.491782 3.809333 2.592778 15 O 3.344636 4.101540 5.410168 5.411160 4.106312 16 C 3.189134 3.667197 3.772179 3.267408 2.559414 17 C 2.834618 2.561928 3.267540 3.768362 3.665551 18 H 4.056487 4.409954 3.897604 2.898989 2.502032 19 H 3.515833 2.506587 2.896324 3.888775 4.405047 20 C 2.945612 2.951932 4.491154 5.088477 4.457082 21 O 3.474089 3.105139 5.116365 6.109038 5.598418 22 C 3.482639 4.454766 5.090847 4.494203 2.955490 23 O 4.334198 5.595195 6.112088 5.121474 3.109909 11 12 13 14 15 11 H 0.000000 12 H 2.901565 0.000000 13 H 2.291602 1.800407 0.000000 14 H 1.800410 2.261347 2.903112 0.000000 15 O 2.761589 4.386536 2.754117 4.390867 0.000000 16 C 2.888642 4.277447 3.400180 3.886481 2.360505 17 C 3.404918 3.888441 2.889228 4.278504 2.360283 18 H 3.658757 5.079093 4.421892 4.437063 3.341926 19 H 4.425432 4.439373 3.661111 5.077662 3.342422 20 C 3.330618 3.967701 2.416060 4.573927 1.409747 21 O 4.180133 4.299398 2.695616 5.343475 2.233946 22 C 2.416405 4.569249 3.321329 3.968161 1.409524 23 O 2.691338 5.336279 4.168237 4.298177 2.233966 16 17 18 19 20 16 C 0.000000 17 C 1.410109 0.000000 18 H 1.092635 2.234337 0.000000 19 H 2.234518 1.092549 2.694055 0.000000 20 C 2.330168 1.488051 3.345733 2.248190 0.000000 21 O 3.539005 2.503245 4.532804 2.931636 1.220525 22 C 1.488376 2.329994 2.248154 3.346253 2.279610 23 O 2.503335 3.538811 2.931534 4.533430 3.406780 21 22 23 21 O 0.000000 22 C 3.406605 0.000000 23 O 4.437536 1.220540 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369706 -1.355917 0.138064 2 6 0 -2.306283 -0.701965 -0.661460 3 6 0 -2.307506 0.694790 -0.665644 4 6 0 -1.372186 1.355067 0.130321 5 6 0 -0.967526 0.764622 1.436971 6 6 0 -0.964426 -0.757434 1.440691 7 1 0 -1.209534 -2.441803 0.037285 8 1 0 -2.914706 -1.261012 -1.386833 9 1 0 -2.916387 1.248408 -1.394759 10 1 0 -1.215398 2.440981 0.024531 11 1 0 0.042163 1.152269 1.743027 12 1 0 -1.689519 -1.126667 2.219271 13 1 0 0.047635 -1.139324 1.746407 14 1 0 -1.696005 1.134659 2.212004 15 8 0 2.077298 0.000165 0.274267 16 6 0 0.291948 0.704775 -1.099790 17 6 0 0.292395 -0.705334 -1.099534 18 1 0 -0.065054 1.346311 -1.909007 19 1 0 -0.066790 -1.347743 -1.906975 20 6 0 1.425416 -1.139885 -0.238300 21 8 0 1.886987 -2.218647 0.097712 22 6 0 1.425152 1.139726 -0.238437 23 8 0 1.885706 2.218889 0.097740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201290 0.8806783 0.6752975 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5469450051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 -0.000017 -0.000380 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504192706910E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014001 -0.000014314 -0.000047975 2 6 0.000015508 0.000021776 0.000020225 3 6 -0.000011702 0.000015038 -0.000009577 4 6 -0.000067896 0.000081506 0.000088026 5 6 -0.000020559 -0.000025191 -0.000013610 6 6 0.000002992 0.000025569 -0.000008614 7 1 -0.000006226 0.000005686 -0.000015595 8 1 0.000006025 -0.000004955 -0.000028339 9 1 -0.000001424 -0.000006864 0.000000605 10 1 0.000015736 0.000004719 -0.000022082 11 1 -0.000002203 -0.000010502 -0.000004994 12 1 -0.000006940 -0.000008878 -0.000005487 13 1 0.000008926 -0.000044596 0.000012850 14 1 0.000009885 -0.000011940 -0.000007344 15 8 0.000036546 -0.000020634 0.000000996 16 6 0.000103070 -0.000021263 -0.000091781 17 6 -0.000015989 0.000010725 0.000064515 18 1 0.000003618 0.000001166 0.000022762 19 1 -0.000011196 0.000004494 0.000010670 20 6 -0.000024991 0.000026119 -0.000063211 21 8 0.000007380 0.000006609 0.000030552 22 6 -0.000073994 -0.000031835 0.000078405 23 8 0.000019435 -0.000002436 -0.000010998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103070 RMS 0.000033217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055463 RMS 0.000012203 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 26 29 30 31 32 33 35 37 38 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07001 0.00259 0.00381 0.00926 0.01138 Eigenvalues --- 0.01530 0.01962 0.02012 0.02446 0.02542 Eigenvalues --- 0.03150 0.03164 0.03482 0.03712 0.04031 Eigenvalues --- 0.04184 0.04567 0.05212 0.05660 0.06401 Eigenvalues --- 0.06610 0.06945 0.07466 0.07624 0.07806 Eigenvalues --- 0.08634 0.09121 0.09939 0.10656 0.12108 Eigenvalues --- 0.12992 0.14277 0.15702 0.16001 0.17029 Eigenvalues --- 0.18734 0.19088 0.21327 0.22954 0.25076 Eigenvalues --- 0.27122 0.28685 0.28916 0.31264 0.31307 Eigenvalues --- 0.31425 0.31649 0.32466 0.32881 0.32898 Eigenvalues --- 0.33058 0.33065 0.34125 0.34224 0.35775 Eigenvalues --- 0.37146 0.42997 0.46444 0.50378 0.54775 Eigenvalues --- 0.62207 0.99047 1.017741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D94 R1 1 0.49958 0.45790 0.21755 0.15991 -0.15676 D95 D7 D87 D1 D86 1 0.15446 0.15204 -0.14958 -0.14695 -0.14336 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06446 -0.15676 0.00001 -0.07001 2 R2 0.01292 -0.02079 -0.00001 0.00259 3 R3 0.00793 -0.00341 -0.00002 0.00381 4 R4 -0.19434 0.49958 0.00003 0.00926 5 R5 -0.03701 0.08894 0.00002 0.01138 6 R6 -0.00306 -0.00340 0.00000 0.01530 7 R7 0.06171 -0.12633 0.00001 0.01962 8 R8 -0.00306 -0.00103 -0.00001 0.02012 9 R9 0.02362 -0.00853 0.00000 0.02446 10 R10 0.00791 0.00192 0.00001 0.02542 11 R11 -0.19551 0.45790 0.00001 0.03150 12 R12 0.00329 0.02570 0.00002 0.03164 13 R13 -0.00154 -0.00294 0.00000 0.03482 14 R14 -0.00332 0.00518 0.00001 0.03712 15 R15 -0.00287 0.01226 0.00002 0.04031 16 R16 -0.01009 -0.01706 0.00000 0.04184 17 R17 0.41488 0.21755 0.00002 0.04567 18 R18 -0.00499 0.00799 0.00000 0.05212 19 R19 -0.00137 0.02683 0.00001 0.05660 20 R20 0.06582 -0.13520 0.00000 0.06401 21 R21 0.01390 -0.01207 0.00003 0.06610 22 R22 0.01244 0.03788 -0.00001 0.06945 23 R23 0.01391 -0.00971 -0.00001 0.07466 24 R24 0.01796 0.01144 0.00002 0.07624 25 R25 0.00044 0.02203 0.00000 0.07806 26 R26 0.00041 0.01166 -0.00002 0.08634 27 A1 -0.05189 0.03146 -0.00004 0.09121 28 A2 -0.00897 0.00791 -0.00001 0.09939 29 A3 0.08039 -0.09378 -0.00002 0.10656 30 A4 -0.00258 0.02693 0.00000 0.12108 31 A5 0.06259 -0.04226 0.00001 0.12992 32 A6 0.01738 -0.03221 -0.00004 0.14277 33 A7 -0.01658 0.03545 0.00000 0.15702 34 A8 -0.00908 -0.00855 0.00000 0.16001 35 A9 0.03149 -0.02461 0.00001 0.17029 36 A10 -0.01819 0.02296 -0.00003 0.18734 37 A11 0.02941 -0.02616 0.00006 0.19088 38 A12 -0.00709 0.00260 0.00003 0.21327 39 A13 -0.04727 0.01609 0.00001 0.22954 40 A14 -0.01777 0.00799 0.00002 0.25076 41 A15 0.08879 -0.06504 0.00000 0.27122 42 A16 -0.00378 0.02615 0.00002 0.28685 43 A17 0.04864 -0.01775 0.00002 0.28916 44 A18 0.03504 -0.04401 0.00004 0.31264 45 A19 -0.01795 0.01010 0.00000 0.31307 46 A20 -0.00482 0.00458 0.00001 0.31425 47 A21 0.01025 -0.00573 0.00001 0.31649 48 A22 0.00593 0.00464 0.00002 0.32466 49 A23 0.00318 -0.00956 0.00000 0.32881 50 A24 0.00509 -0.00557 -0.00002 0.32898 51 A25 -0.01154 0.01979 0.00000 0.33058 52 A26 -0.00076 -0.02220 -0.00001 0.33065 53 A27 -0.01042 0.01168 0.00000 0.34125 54 A28 0.00343 -0.01918 0.00001 0.34224 55 A29 0.01392 0.01167 -0.00002 0.35775 56 A30 0.00630 -0.00474 0.00000 0.37146 57 A31 -0.05807 0.02948 0.00003 0.42997 58 A32 0.00529 -0.00715 -0.00002 0.46444 59 A33 -0.00037 -0.02457 0.00005 0.50378 60 A34 0.09036 -0.06731 -0.00001 0.54775 61 A35 0.09741 -0.02735 -0.00005 0.62207 62 A36 -0.05496 0.03296 -0.00001 0.99047 63 A37 -0.00820 0.01889 -0.00001 1.01774 64 A38 -0.03283 0.01027 0.000001000.00000 65 A39 -0.00149 0.00906 0.000001000.00000 66 A40 0.08481 -0.08888 0.000001000.00000 67 A41 0.10896 -0.05596 0.000001000.00000 68 A42 -0.05127 0.03113 0.000001000.00000 69 A43 -0.01840 0.03233 0.000001000.00000 70 A44 -0.02696 0.00587 0.000001000.00000 71 A45 0.09628 -0.02727 0.000001000.00000 72 A46 -0.11546 0.01804 0.000001000.00000 73 A47 0.04533 -0.00111 0.000001000.00000 74 A48 0.01321 -0.01804 0.000001000.00000 75 A49 -0.00740 -0.00256 0.000001000.00000 76 A50 -0.00584 0.02061 0.000001000.00000 77 A51 0.00838 -0.02661 0.000001000.00000 78 A52 -0.00328 0.01847 0.000001000.00000 79 A53 -0.00513 0.00813 0.000001000.00000 80 D1 0.14159 -0.14695 0.000001000.00000 81 D2 0.18364 -0.13397 0.000001000.00000 82 D3 -0.03777 0.04599 0.000001000.00000 83 D4 0.00428 0.05896 0.000001000.00000 84 D5 0.02998 -0.04742 0.000001000.00000 85 D6 0.07203 -0.03444 0.000001000.00000 86 D7 -0.16568 0.15204 0.000001000.00000 87 D8 -0.16907 0.12492 0.000001000.00000 88 D9 -0.16744 0.11303 0.000001000.00000 89 D10 0.00645 -0.02791 0.000001000.00000 90 D11 0.00306 -0.05503 0.000001000.00000 91 D12 0.00469 -0.06692 0.000001000.00000 92 D13 -0.04654 0.02401 0.000001000.00000 93 D14 -0.04993 -0.00311 0.000001000.00000 94 D15 -0.04830 -0.01500 0.000001000.00000 95 D16 -0.01802 0.01709 0.000001000.00000 96 D17 0.00412 0.01639 0.000001000.00000 97 D18 0.00527 0.03258 0.000001000.00000 98 D19 0.00706 0.01283 0.000001000.00000 99 D20 0.02921 0.01213 0.000001000.00000 100 D21 0.03036 0.02833 0.000001000.00000 101 D22 -0.01002 0.00353 0.000001000.00000 102 D23 0.01212 0.00283 0.000001000.00000 103 D24 0.01328 0.01903 0.000001000.00000 104 D25 0.02371 0.01773 0.000001000.00000 105 D26 0.05032 0.01407 0.000001000.00000 106 D27 -0.01414 0.00322 0.000001000.00000 107 D28 0.01248 -0.00044 0.000001000.00000 108 D29 -0.16007 0.10599 0.000001000.00000 109 D30 0.03310 -0.04032 0.000001000.00000 110 D31 -0.05905 0.04946 0.000001000.00000 111 D32 -0.19046 0.11254 0.000001000.00000 112 D33 0.00272 -0.03376 0.000001000.00000 113 D34 -0.08943 0.05602 0.000001000.00000 114 D35 0.12324 -0.09888 0.000001000.00000 115 D36 0.11408 -0.08177 0.000001000.00000 116 D37 0.12331 -0.08919 0.000001000.00000 117 D38 -0.06389 0.03688 0.000001000.00000 118 D39 -0.07305 0.05399 0.000001000.00000 119 D40 -0.06382 0.04657 0.000001000.00000 120 D41 0.00150 -0.01560 0.000001000.00000 121 D42 -0.00766 0.00150 0.000001000.00000 122 D43 0.00157 -0.00591 0.000001000.00000 123 D44 0.01068 0.01363 0.000001000.00000 124 D45 -0.01295 0.01680 0.000001000.00000 125 D46 -0.01964 0.01159 0.000001000.00000 126 D47 -0.00968 0.01235 0.000001000.00000 127 D48 -0.03331 0.01553 0.000001000.00000 128 D49 -0.04000 0.01031 0.000001000.00000 129 D50 0.00749 0.02362 0.000001000.00000 130 D51 -0.01614 0.02679 0.000001000.00000 131 D52 -0.02283 0.02157 0.000001000.00000 132 D53 0.03421 -0.03044 0.000001000.00000 133 D54 0.04025 -0.00171 0.000001000.00000 134 D55 0.02278 0.00846 0.000001000.00000 135 D56 0.04914 -0.04746 0.000001000.00000 136 D57 0.05519 -0.01873 0.000001000.00000 137 D58 0.03771 -0.00856 0.000001000.00000 138 D59 0.03780 -0.03785 0.000001000.00000 139 D60 0.04385 -0.00912 0.000001000.00000 140 D61 0.02637 0.00105 0.000001000.00000 141 D62 0.00245 0.04900 0.000001000.00000 142 D63 0.01474 0.00677 0.000001000.00000 143 D64 -0.00023 0.02609 0.000001000.00000 144 D65 -0.03653 0.01652 0.000001000.00000 145 D66 -0.05544 0.03586 0.000001000.00000 146 D67 -0.04871 0.01480 0.000001000.00000 147 D68 0.10293 -0.04099 0.000001000.00000 148 D69 0.01358 -0.03085 0.000001000.00000 149 D70 0.00477 -0.02649 0.000001000.00000 150 D71 -0.01547 0.03004 0.000001000.00000 151 D72 -0.00394 0.03496 0.000001000.00000 152 D73 0.00532 -0.01404 0.000001000.00000 153 D74 0.09186 -0.10957 0.000001000.00000 154 D75 -0.10900 0.03180 0.000001000.00000 155 D76 -0.08766 0.07933 0.000001000.00000 156 D77 -0.00112 -0.01620 0.000001000.00000 157 D78 -0.20198 0.12517 0.000001000.00000 158 D79 0.11139 -0.04702 0.000001000.00000 159 D80 0.19792 -0.14255 0.000001000.00000 160 D81 -0.00294 -0.00118 0.000001000.00000 161 D82 0.04723 -0.04965 0.000001000.00000 162 D83 0.03265 -0.05587 0.000001000.00000 163 D84 0.01151 -0.01781 0.000001000.00000 164 D85 -0.00307 -0.02403 0.000001000.00000 165 D86 0.20544 -0.14336 0.000001000.00000 166 D87 0.19085 -0.14958 0.000001000.00000 167 D88 -0.04242 0.02242 0.000001000.00000 168 D89 -0.03127 0.01698 0.000001000.00000 169 D90 0.05607 -0.00334 0.000001000.00000 170 D91 -0.00651 0.01991 0.000001000.00000 171 D92 0.00464 0.01446 0.000001000.00000 172 D93 -0.13990 0.13666 0.000001000.00000 173 D94 -0.20248 0.15991 0.000001000.00000 174 D95 -0.19133 0.15446 0.000001000.00000 RFO step: Lambda0=2.389167787D-09 Lambda=-4.09383630D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067311 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63484 -0.00002 0.00000 0.00007 0.00007 2.63491 R2 2.81516 0.00000 0.00000 -0.00006 -0.00006 2.81510 R3 2.08295 -0.00001 0.00000 -0.00003 -0.00003 2.08292 R4 4.10444 -0.00005 0.00000 -0.00089 -0.00089 4.10355 R5 2.63950 0.00001 0.00000 -0.00001 -0.00001 2.63949 R6 2.07774 0.00000 0.00000 0.00001 0.00001 2.07775 R7 2.63503 -0.00001 0.00000 0.00008 0.00008 2.63511 R8 2.07770 0.00001 0.00000 0.00001 0.00001 2.07771 R9 2.81544 -0.00006 0.00000 -0.00023 -0.00023 2.81522 R10 2.08297 0.00000 0.00000 -0.00001 -0.00001 2.08297 R11 4.09918 0.00004 0.00000 0.00041 0.00041 4.09959 R12 2.87628 0.00002 0.00000 0.00009 0.00009 2.87637 R13 2.12408 0.00000 0.00000 -0.00004 -0.00004 2.12404 R14 2.12817 -0.00001 0.00000 -0.00004 -0.00004 2.12813 R15 2.12817 -0.00001 0.00000 0.00000 0.00000 2.12817 R16 2.12422 -0.00003 0.00000 0.00002 0.00002 2.12424 R17 4.56569 -0.00001 0.00000 -0.00046 -0.00046 4.56523 R18 2.66404 -0.00003 0.00000 0.00000 0.00000 2.66404 R19 2.66362 0.00002 0.00000 0.00007 0.00007 2.66369 R20 2.66472 -0.00003 0.00000 -0.00007 -0.00007 2.66465 R21 2.06478 -0.00001 0.00000 -0.00005 -0.00005 2.06473 R22 2.81262 -0.00004 0.00000 -0.00015 -0.00015 2.81247 R23 2.06462 -0.00001 0.00000 -0.00003 -0.00003 2.06459 R24 2.81201 0.00000 0.00000 0.00003 0.00003 2.81204 R25 2.30646 0.00001 0.00000 0.00006 0.00006 2.30652 R26 2.30649 -0.00001 0.00000 0.00000 0.00000 2.30649 A1 2.08947 -0.00001 0.00000 -0.00009 -0.00009 2.08938 A2 2.10277 0.00001 0.00000 -0.00004 -0.00004 2.10273 A3 1.61762 0.00000 0.00000 0.00039 0.00039 1.61801 A4 2.02216 0.00000 0.00000 -0.00004 -0.00004 2.02212 A5 1.74134 0.00001 0.00000 0.00009 0.00009 1.74143 A6 1.70297 -0.00001 0.00000 -0.00006 -0.00006 1.70291 A7 2.06159 0.00000 0.00000 -0.00001 -0.00001 2.06158 A8 2.10777 0.00000 0.00000 0.00001 0.00001 2.10778 A9 2.10133 0.00000 0.00000 -0.00006 -0.00006 2.10128 A10 2.06147 0.00000 0.00000 -0.00004 -0.00004 2.06143 A11 2.10134 -0.00001 0.00000 -0.00001 -0.00001 2.10133 A12 2.10782 0.00000 0.00000 0.00003 0.00003 2.10785 A13 2.08881 0.00001 0.00000 -0.00008 -0.00008 2.08873 A14 2.10264 0.00000 0.00000 0.00020 0.00020 2.10284 A15 1.61975 -0.00003 0.00000 -0.00050 -0.00050 1.61924 A16 2.02191 0.00000 0.00000 0.00005 0.00005 2.02196 A17 1.74180 0.00001 0.00000 0.00038 0.00037 1.74217 A18 1.70297 0.00000 0.00000 -0.00030 -0.00030 1.70267 A19 1.98122 0.00000 0.00000 0.00002 0.00002 1.98124 A20 1.92422 0.00000 0.00000 -0.00008 -0.00008 1.92413 A21 1.87303 -0.00001 0.00000 -0.00010 -0.00010 1.87293 A22 1.92024 0.00000 0.00000 0.00010 0.00010 1.92035 A23 1.90520 0.00001 0.00000 0.00002 0.00002 1.90522 A24 1.85496 0.00000 0.00000 0.00004 0.00004 1.85501 A25 1.98127 0.00001 0.00000 -0.00003 -0.00003 1.98124 A26 1.87302 0.00000 0.00000 -0.00010 -0.00010 1.87292 A27 1.92438 -0.00001 0.00000 0.00004 0.00004 1.92443 A28 1.90524 0.00000 0.00000 0.00001 0.00001 1.90525 A29 1.92009 0.00001 0.00000 0.00004 0.00004 1.92012 A30 1.85488 0.00000 0.00000 0.00005 0.00005 1.85492 A31 1.86512 0.00001 0.00000 0.00007 0.00007 1.86519 A32 1.88347 0.00000 0.00000 0.00003 0.00003 1.88350 A33 1.87541 0.00000 0.00000 0.00023 0.00023 1.87564 A34 1.56411 0.00000 0.00000 0.00018 0.00018 1.56428 A35 1.73991 -0.00003 0.00000 -0.00128 -0.00128 1.73863 A36 2.19862 0.00000 0.00000 -0.00003 -0.00003 2.19859 A37 1.86699 0.00001 0.00000 0.00012 0.00012 1.86711 A38 2.10109 0.00000 0.00000 0.00031 0.00031 2.10141 A39 1.87485 0.00000 0.00000 -0.00018 -0.00018 1.87467 A40 1.56420 -0.00001 0.00000 0.00008 0.00008 1.56428 A41 1.73698 0.00000 0.00000 0.00055 0.00055 1.73753 A42 2.19907 0.00000 0.00000 -0.00004 -0.00004 2.19903 A43 1.86750 0.00000 0.00000 -0.00004 -0.00004 1.86747 A44 2.10174 0.00000 0.00000 -0.00013 -0.00013 2.10160 A45 1.53562 0.00000 0.00000 -0.00006 -0.00006 1.53556 A46 1.61197 -0.00001 0.00000 -0.00014 -0.00014 1.61183 A47 1.56051 0.00000 0.00000 0.00044 0.00044 1.56094 A48 1.90325 0.00000 0.00000 -0.00004 -0.00004 1.90320 A49 2.02617 0.00001 0.00000 0.00012 0.00012 2.02629 A50 2.35377 -0.00001 0.00000 -0.00008 -0.00008 2.35369 A51 1.90340 -0.00001 0.00000 -0.00007 -0.00007 1.90333 A52 2.02646 -0.00001 0.00000 -0.00003 -0.00003 2.02643 A53 2.35332 0.00001 0.00000 0.00010 0.00010 2.35342 D1 0.59919 -0.00001 0.00000 0.00014 0.00014 0.59934 D2 -2.71093 -0.00001 0.00000 -0.00022 -0.00022 -2.71116 D3 -2.94832 0.00000 0.00000 -0.00034 -0.00034 -2.94866 D4 0.02473 -0.00001 0.00000 -0.00070 -0.00070 0.02403 D5 -1.19586 -0.00002 0.00000 -0.00018 -0.00018 -1.19604 D6 1.77720 -0.00002 0.00000 -0.00054 -0.00054 1.77665 D7 -0.57193 0.00000 0.00000 -0.00013 -0.00013 -0.57206 D8 1.53481 0.00000 0.00000 -0.00020 -0.00020 1.53461 D9 -2.73528 -0.00001 0.00000 -0.00018 -0.00018 -2.73546 D10 2.95748 -0.00001 0.00000 0.00033 0.00033 2.95781 D11 -1.21896 -0.00001 0.00000 0.00025 0.00025 -1.21871 D12 0.79413 -0.00001 0.00000 0.00027 0.00027 0.79441 D13 1.15246 0.00000 0.00000 0.00036 0.00036 1.15282 D14 -3.02398 0.00000 0.00000 0.00029 0.00029 -3.02370 D15 -1.01089 0.00000 0.00000 0.00031 0.00031 -1.01058 D16 1.03893 -0.00001 0.00000 -0.00110 -0.00110 1.03783 D17 -1.19292 0.00000 0.00000 -0.00104 -0.00104 -1.19397 D18 2.98158 0.00000 0.00000 -0.00097 -0.00097 2.98060 D19 -1.06896 0.00000 0.00000 -0.00111 -0.00111 -1.07008 D20 2.98237 0.00001 0.00000 -0.00106 -0.00106 2.98131 D21 0.87368 0.00000 0.00000 -0.00099 -0.00099 0.87269 D22 -3.12837 0.00000 0.00000 -0.00108 -0.00108 -3.12946 D23 0.92296 0.00000 0.00000 -0.00103 -0.00103 0.92193 D24 -1.18573 0.00000 0.00000 -0.00096 -0.00096 -1.18668 D25 -0.00029 0.00000 0.00000 0.00004 0.00004 -0.00025 D26 2.97301 -0.00001 0.00000 -0.00008 -0.00008 2.97293 D27 -2.97399 0.00001 0.00000 0.00040 0.00040 -2.97359 D28 -0.00069 0.00000 0.00000 0.00028 0.00028 -0.00042 D29 -0.59989 0.00000 0.00000 -0.00027 -0.00027 -0.60016 D30 2.95058 -0.00002 0.00000 -0.00077 -0.00077 2.94981 D31 1.19684 -0.00001 0.00000 -0.00014 -0.00014 1.19670 D32 2.71064 0.00001 0.00000 -0.00014 -0.00014 2.71051 D33 -0.02207 -0.00001 0.00000 -0.00064 -0.00064 -0.02271 D34 -1.77581 0.00000 0.00000 -0.00002 -0.00002 -1.77582 D35 0.57550 -0.00001 0.00000 0.00028 0.00028 0.57577 D36 2.73889 -0.00001 0.00000 0.00036 0.00036 2.73925 D37 -1.53118 -0.00001 0.00000 0.00031 0.00031 -1.53087 D38 -2.95670 0.00001 0.00000 0.00079 0.00079 -2.95591 D39 -0.79331 0.00001 0.00000 0.00087 0.00087 -0.79244 D40 1.21980 0.00001 0.00000 0.00082 0.00082 1.22063 D41 -1.15150 0.00002 0.00000 0.00067 0.00067 -1.15084 D42 1.01189 0.00002 0.00000 0.00075 0.00075 1.01264 D43 3.02500 0.00002 0.00000 0.00070 0.00070 3.02570 D44 -1.03324 -0.00001 0.00000 -0.00119 -0.00119 -1.03443 D45 1.19822 -0.00001 0.00000 -0.00110 -0.00110 1.19712 D46 -2.97668 -0.00001 0.00000 -0.00087 -0.00087 -2.97755 D47 1.07454 -0.00001 0.00000 -0.00133 -0.00133 1.07321 D48 -2.97718 -0.00001 0.00000 -0.00124 -0.00124 -2.97842 D49 -0.86890 -0.00001 0.00000 -0.00101 -0.00101 -0.86991 D50 3.13380 -0.00001 0.00000 -0.00126 -0.00126 3.13254 D51 -0.91792 0.00000 0.00000 -0.00117 -0.00117 -0.91909 D52 1.19036 -0.00001 0.00000 -0.00094 -0.00094 1.18942 D53 -0.00237 0.00001 0.00000 -0.00007 -0.00007 -0.00244 D54 -2.09086 0.00000 0.00000 0.00007 0.00007 -2.09079 D55 2.16331 0.00000 0.00000 -0.00001 -0.00001 2.16330 D56 -2.16792 0.00001 0.00000 -0.00006 -0.00006 -2.16797 D57 2.02678 0.00001 0.00000 0.00009 0.00009 2.02687 D58 -0.00223 0.00000 0.00000 0.00001 0.00001 -0.00223 D59 2.08608 0.00000 0.00000 -0.00018 -0.00018 2.08591 D60 -0.00241 0.00000 0.00000 -0.00003 -0.00003 -0.00244 D61 -2.03142 -0.00001 0.00000 -0.00011 -0.00011 -2.03153 D62 0.73883 0.00000 0.00000 0.00029 0.00029 0.73913 D63 -1.45948 0.00000 0.00000 0.00028 0.00028 -1.45920 D64 2.76332 0.00000 0.00000 0.00022 0.00022 2.76354 D65 1.83599 -0.00001 0.00000 -0.00107 -0.00107 1.83492 D66 -0.06622 -0.00001 0.00000 -0.00103 -0.00103 -0.06725 D67 -2.42029 0.00000 0.00000 -0.00097 -0.00097 -2.42126 D68 -1.61876 0.00001 0.00000 -0.00067 -0.00067 -1.61942 D69 -0.01653 0.00000 0.00000 -0.00083 -0.00083 -0.01736 D70 3.12233 0.00002 0.00000 -0.00112 -0.00112 3.12121 D71 0.01656 -0.00001 0.00000 0.00050 0.00050 0.01706 D72 -3.12297 0.00000 0.00000 0.00061 0.00061 -3.12236 D73 -0.00328 0.00002 0.00000 0.00131 0.00131 -0.00197 D74 1.78873 0.00001 0.00000 0.00125 0.00125 1.78998 D75 -1.85498 0.00001 0.00000 0.00078 0.00078 -1.85420 D76 -1.79540 0.00001 0.00000 0.00090 0.00090 -1.79450 D77 -0.00339 0.00000 0.00000 0.00084 0.00084 -0.00254 D78 2.63609 0.00000 0.00000 0.00037 0.00037 2.63646 D79 1.85174 -0.00001 0.00000 0.00000 0.00000 1.85174 D80 -2.63943 -0.00002 0.00000 -0.00005 -0.00005 -2.63949 D81 0.00004 -0.00002 0.00000 -0.00053 -0.00053 -0.00049 D82 1.93984 0.00001 0.00000 -0.00019 -0.00019 1.93965 D83 -1.20437 -0.00001 0.00000 -0.00033 -0.00033 -1.20470 D84 -0.01021 0.00002 0.00000 0.00004 0.00004 -0.01018 D85 3.12876 0.00000 0.00000 -0.00010 -0.00010 3.12867 D86 -2.68018 0.00000 0.00000 -0.00069 -0.00069 -2.68086 D87 0.45880 -0.00002 0.00000 -0.00082 -0.00082 0.45798 D88 -1.93829 0.00001 0.00000 0.00085 0.00085 -1.93745 D89 1.20676 -0.00001 0.00000 0.00121 0.00121 1.20797 D90 1.55792 0.00001 0.00000 0.00075 0.00075 1.55867 D91 0.01014 0.00001 0.00000 0.00086 0.00086 0.01100 D92 -3.12799 -0.00001 0.00000 0.00122 0.00122 -3.12677 D93 -2.05216 0.00001 0.00000 0.00033 0.00033 -2.05183 D94 2.68324 0.00001 0.00000 0.00044 0.00044 2.68368 D95 -0.45489 -0.00001 0.00000 0.00081 0.00081 -0.45408 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002960 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-2.034946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631923 -4.551836 3.211137 2 6 0 -1.306815 -5.771541 3.242950 3 6 0 -2.619768 -5.810006 2.767967 4 6 0 -3.180328 -4.626244 2.289481 5 6 0 -2.814934 -3.328340 2.922953 6 6 0 -1.383513 -3.285948 3.438761 7 1 0 0.452745 -4.507932 3.402163 8 1 0 -0.773681 -6.703313 3.480561 9 1 0 -3.132355 -6.772395 2.626847 10 1 0 -4.137426 -4.641688 1.742949 11 1 0 -2.990469 -2.481878 2.204582 12 1 0 -1.396111 -3.098771 4.549204 13 1 0 -0.834513 -2.419277 2.979331 14 1 0 -3.522864 -3.164314 3.783282 15 8 0 -1.059059 -2.384862 0.234877 16 6 0 -1.866966 -4.578224 0.563472 17 6 0 -0.540922 -4.541624 1.041564 18 1 0 -2.379133 -5.454196 0.158323 19 1 0 0.153491 -5.384462 1.073845 20 6 0 -0.037354 -3.158669 0.822015 21 8 0 1.019500 -2.584281 1.029139 22 6 0 -2.181375 -3.217297 0.049616 23 8 0 -3.154532 -2.698329 -0.473221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394335 0.000000 3 C 2.393934 1.396758 0.000000 4 C 2.710969 2.393921 1.394442 0.000000 5 C 2.519034 2.888954 2.494149 1.489749 0.000000 6 C 1.489689 2.494473 2.889492 2.519084 1.522111 7 H 1.102236 2.172121 3.396754 3.801484 3.506966 8 H 2.172910 1.099495 2.171134 3.394825 3.983476 9 H 3.394766 2.171150 1.099479 2.173035 3.471304 10 H 3.801605 3.396901 2.172307 1.102258 2.205964 11 H 3.295545 3.838591 3.395771 2.154428 1.123996 12 H 2.117971 2.976234 3.467122 3.259287 2.170358 13 H 2.154666 3.395620 3.837819 3.293849 2.179826 14 H 3.257316 3.464169 2.974245 2.118020 1.126159 15 O 3.706258 4.536461 4.536956 3.707422 3.346491 16 C 2.921670 2.986198 2.635109 2.169409 2.833373 17 C 2.171505 2.635410 2.985107 2.920774 3.191052 18 H 3.631346 3.281082 2.644759 2.422654 3.514593 19 H 2.424491 2.643357 3.277515 3.628638 4.056894 20 C 2.828838 3.781475 4.181528 3.766366 3.486786 21 O 3.370398 4.524525 5.164600 4.837006 4.340857 22 C 3.765237 4.181674 3.782031 2.828433 2.944451 23 O 4.834618 5.164166 4.524799 3.368982 3.470769 6 7 8 9 10 6 C 0.000000 7 H 2.205998 0.000000 8 H 3.471603 2.515942 0.000000 9 H 3.984090 4.310668 2.509371 0.000000 10 H 3.506829 4.882680 4.310960 2.516219 0.000000 11 H 2.179916 4.170710 4.935867 4.313580 2.488653 12 H 1.126178 2.592239 3.810792 4.495054 4.215503 13 H 1.124097 2.489639 4.313687 4.934973 4.168571 14 H 2.170326 4.213791 4.491565 3.808948 2.592928 15 O 3.343965 4.101791 5.409707 5.410224 4.104131 16 C 3.189199 3.666629 3.771032 3.266974 2.559333 17 C 2.834296 2.561433 3.267381 3.768951 3.665624 18 H 4.056333 4.408793 3.895515 2.898034 2.502559 19 H 3.515532 2.505778 2.896773 3.890367 4.405836 20 C 2.945454 2.952604 4.491608 5.088758 4.456238 21 O 3.474634 3.106910 5.117753 6.109900 5.597887 22 C 3.482470 4.454650 5.089724 4.492794 2.953371 23 O 4.334213 5.595151 6.110706 5.119465 3.107110 11 12 13 14 15 11 H 0.000000 12 H 2.901687 0.000000 13 H 2.291790 1.800445 0.000000 14 H 1.800405 2.261418 2.903213 0.000000 15 O 2.760343 4.385965 2.753840 4.389654 0.000000 16 C 2.889665 4.277446 3.400498 3.886942 2.360408 17 C 3.405208 3.888021 2.888857 4.278549 2.360262 18 H 3.659997 5.078798 4.422066 4.437567 3.342046 19 H 4.425838 4.438892 3.660512 5.077961 3.342417 20 C 3.330229 3.967586 2.415818 4.573610 1.409749 21 O 4.179952 4.300085 2.695893 5.343670 2.234061 22 C 2.416475 4.569133 3.321762 3.967702 1.409562 23 O 2.691541 5.336398 4.168989 4.297746 2.233980 16 17 18 19 20 16 C 0.000000 17 C 1.410072 0.000000 18 H 1.092607 2.234261 0.000000 19 H 2.234446 1.092533 2.693925 0.000000 20 C 2.330119 1.488068 3.345723 2.248109 0.000000 21 O 3.538974 2.503251 4.532708 2.931380 1.220558 22 C 1.488295 2.329998 2.248253 3.346229 2.279663 23 O 2.503310 3.538822 2.931705 4.533403 3.406808 21 22 23 21 O 0.000000 22 C 3.406725 0.000000 23 O 4.437638 1.220541 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369155 -1.356468 0.137436 2 6 0 -2.305954 -0.702315 -0.661729 3 6 0 -2.307469 0.694438 -0.665230 4 6 0 -1.372148 1.354492 0.130994 5 6 0 -0.967599 0.763571 1.437327 6 6 0 -0.964140 -0.758533 1.440359 7 1 0 -1.209016 -2.442310 0.036308 8 1 0 -2.914073 -1.261084 -1.387578 9 1 0 -2.916464 1.248278 -1.394092 10 1 0 -1.214895 2.440354 0.025407 11 1 0 0.041898 1.151417 1.743692 12 1 0 -1.689326 -1.128301 2.218597 13 1 0 0.047960 -1.140363 1.746058 14 1 0 -1.696353 1.133097 2.212312 15 8 0 2.076597 0.001561 0.274909 16 6 0 0.291468 0.704273 -1.100239 17 6 0 0.292856 -0.705798 -1.099407 18 1 0 -0.066290 1.345195 -1.909570 19 1 0 -0.065553 -1.348728 -1.906756 20 6 0 1.426225 -1.139191 -0.238018 21 8 0 1.889148 -2.217547 0.097561 22 6 0 1.423857 1.140471 -0.238585 23 8 0 1.883563 2.220087 0.097300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200750 0.8808327 0.6753916 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5582615764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000003 -0.000269 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504194703122E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 0.000027054 -0.000035990 -0.000046908 2 6 0.000005655 0.000009237 0.000003033 3 6 -0.000012749 0.000021768 -0.000020778 4 6 -0.000035731 -0.000040715 0.000052956 5 6 0.000023237 0.000030771 0.000013205 6 6 -0.000031769 0.000054564 -0.000002672 7 1 0.000008875 0.000003491 -0.000014623 8 1 0.000002553 0.000002480 -0.000011718 9 1 -0.000001546 -0.000000127 -0.000000583 10 1 0.000004756 -0.000010508 -0.000006119 11 1 0.000009353 0.000013230 -0.000006263 12 1 -0.000015271 0.000003370 -0.000005972 13 1 -0.000001340 -0.000050448 0.000017934 14 1 0.000004524 0.000002471 0.000010609 15 8 0.000061387 -0.000011389 -0.000014707 16 6 0.000014675 -0.000008249 -0.000062162 17 6 0.000022431 -0.000003327 0.000080440 18 1 -0.000005256 -0.000001000 0.000004567 19 1 0.000000790 -0.000015665 0.000005268 20 6 0.000018296 0.000061876 -0.000051574 21 8 -0.000080362 -0.000016290 0.000025932 22 6 -0.000032720 -0.000010878 0.000031886 23 8 0.000013157 0.000001328 -0.000001753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080440 RMS 0.000027769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072849 RMS 0.000012128 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 26 29 30 31 32 33 35 36 37 38 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07018 0.00171 0.00415 0.00947 0.01132 Eigenvalues --- 0.01444 0.01916 0.01968 0.02449 0.02536 Eigenvalues --- 0.03105 0.03153 0.03475 0.03694 0.03997 Eigenvalues --- 0.04172 0.04527 0.05205 0.05657 0.06383 Eigenvalues --- 0.06522 0.06927 0.07455 0.07589 0.07796 Eigenvalues --- 0.08619 0.09039 0.09932 0.10647 0.12107 Eigenvalues --- 0.12983 0.14200 0.15701 0.16001 0.17025 Eigenvalues --- 0.18729 0.18947 0.21316 0.22949 0.25065 Eigenvalues --- 0.27123 0.28655 0.28926 0.31267 0.31307 Eigenvalues --- 0.31422 0.31651 0.32476 0.32884 0.32909 Eigenvalues --- 0.33059 0.33066 0.34126 0.34226 0.35770 Eigenvalues --- 0.37159 0.42970 0.46615 0.50284 0.54849 Eigenvalues --- 0.62203 0.99089 1.017701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D94 R1 1 0.50093 0.45768 0.22488 0.15784 -0.15716 D87 D95 D7 D1 D80 1 -0.14999 0.14998 0.14944 -0.14612 -0.14248 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06446 -0.15716 0.00000 -0.07018 2 R2 0.01292 -0.02122 -0.00001 0.00171 3 R3 0.00794 -0.00379 0.00000 0.00415 4 R4 -0.19408 0.50093 0.00000 0.00947 5 R5 -0.03700 0.08868 0.00001 0.01132 6 R6 -0.00307 -0.00344 -0.00001 0.01444 7 R7 0.06167 -0.12556 0.00001 0.01916 8 R8 -0.00306 -0.00100 0.00000 0.01968 9 R9 0.02366 -0.00962 0.00000 0.02449 10 R10 0.00791 0.00200 0.00000 0.02536 11 R11 -0.19545 0.45768 -0.00001 0.03105 12 R12 0.00328 0.02621 0.00000 0.03153 13 R13 -0.00153 -0.00297 0.00000 0.03475 14 R14 -0.00332 0.00509 0.00000 0.03694 15 R15 -0.00287 0.01244 0.00002 0.03997 16 R16 -0.01007 -0.01665 0.00000 0.04172 17 R17 0.41504 0.22488 0.00000 0.04527 18 R18 -0.00497 0.00839 0.00000 0.05205 19 R19 -0.00139 0.02659 0.00001 0.05657 20 R20 0.06580 -0.13641 0.00001 0.06383 21 R21 0.01391 -0.01224 0.00001 0.06522 22 R22 0.01243 0.03764 -0.00001 0.06927 23 R23 0.01392 -0.01006 0.00000 0.07455 24 R24 0.01798 0.01070 -0.00001 0.07589 25 R25 0.00043 0.02219 0.00000 0.07796 26 R26 0.00041 0.01203 -0.00003 0.08619 27 A1 -0.05189 0.03119 -0.00001 0.09039 28 A2 -0.00899 0.00830 0.00000 0.09932 29 A3 0.08035 -0.09345 0.00000 0.10647 30 A4 -0.00259 0.02690 0.00000 0.12107 31 A5 0.06257 -0.04182 0.00001 0.12983 32 A6 0.01737 -0.03299 0.00003 0.14200 33 A7 -0.01656 0.03522 0.00000 0.15701 34 A8 -0.00908 -0.00834 0.00000 0.16001 35 A9 0.03149 -0.02466 0.00001 0.17025 36 A10 -0.01821 0.02283 0.00001 0.18729 37 A11 0.02942 -0.02631 0.00003 0.18947 38 A12 -0.00708 0.00269 0.00006 0.21316 39 A13 -0.04725 0.01618 0.00003 0.22949 40 A14 -0.01773 0.00782 0.00002 0.25065 41 A15 0.08886 -0.06442 0.00003 0.27123 42 A16 -0.00377 0.02623 0.00004 0.28655 43 A17 0.04858 -0.01759 -0.00001 0.28926 44 A18 0.03505 -0.04499 -0.00003 0.31267 45 A19 -0.01796 0.00986 -0.00001 0.31307 46 A20 -0.00479 0.00421 0.00000 0.31422 47 A21 0.01026 -0.00616 -0.00002 0.31651 48 A22 0.00592 0.00522 -0.00002 0.32476 49 A23 0.00318 -0.00925 0.00000 0.32884 50 A24 0.00508 -0.00542 0.00002 0.32909 51 A25 -0.01153 0.01973 0.00001 0.33059 52 A26 -0.00074 -0.02277 0.00001 0.33066 53 A27 -0.01047 0.01259 -0.00001 0.34126 54 A28 0.00342 -0.01899 0.00000 0.34226 55 A29 0.01396 0.01190 0.00003 0.35770 56 A30 0.00629 -0.00551 0.00001 0.37159 57 A31 -0.05809 0.02628 0.00003 0.42970 58 A32 0.00530 -0.00715 0.00001 0.46615 59 A33 -0.00041 -0.02476 0.00003 0.50284 60 A34 0.09032 -0.06731 0.00000 0.54849 61 A35 0.09757 -0.02695 0.00001 0.62203 62 A36 -0.05493 0.03315 0.00003 0.99089 63 A37 -0.00816 0.01909 -0.00007 1.01770 64 A38 -0.03277 0.00966 0.000001000.00000 65 A39 -0.00148 0.00926 0.000001000.00000 66 A40 0.08478 -0.08983 0.000001000.00000 67 A41 0.10889 -0.05609 0.000001000.00000 68 A42 -0.05125 0.03099 0.000001000.00000 69 A43 -0.01843 0.03273 0.000001000.00000 70 A44 -0.02698 0.00615 0.000001000.00000 71 A45 0.09629 -0.02361 0.000001000.00000 72 A46 -0.11546 0.01849 0.000001000.00000 73 A47 0.04527 -0.00598 0.000001000.00000 74 A48 0.01322 -0.01836 0.000001000.00000 75 A49 -0.00745 -0.00213 0.000001000.00000 76 A50 -0.00580 0.02050 0.000001000.00000 77 A51 0.00837 -0.02685 0.000001000.00000 78 A52 -0.00327 0.01895 0.000001000.00000 79 A53 -0.00513 0.00789 0.000001000.00000 80 D1 0.14153 -0.14612 0.000001000.00000 81 D2 0.18363 -0.13363 0.000001000.00000 82 D3 -0.03771 0.04680 0.000001000.00000 83 D4 0.00440 0.05930 0.000001000.00000 84 D5 0.03000 -0.04726 0.000001000.00000 85 D6 0.07210 -0.03477 0.000001000.00000 86 D7 -0.16564 0.14944 0.000001000.00000 87 D8 -0.16902 0.12213 0.000001000.00000 88 D9 -0.16742 0.10948 0.000001000.00000 89 D10 0.00637 -0.03059 0.000001000.00000 90 D11 0.00299 -0.05790 0.000001000.00000 91 D12 0.00459 -0.07055 0.000001000.00000 92 D13 -0.04658 0.02201 0.000001000.00000 93 D14 -0.04996 -0.00530 0.000001000.00000 94 D15 -0.04836 -0.01795 0.000001000.00000 95 D16 -0.01784 0.01655 0.000001000.00000 96 D17 0.00431 0.01631 0.000001000.00000 97 D18 0.00540 0.03250 0.000001000.00000 98 D19 0.00721 0.01248 0.000001000.00000 99 D20 0.02937 0.01224 0.000001000.00000 100 D21 0.03046 0.02843 0.000001000.00000 101 D22 -0.00985 0.00331 0.000001000.00000 102 D23 0.01231 0.00307 0.000001000.00000 103 D24 0.01340 0.01926 0.000001000.00000 104 D25 0.02371 0.01851 0.000001000.00000 105 D26 0.05033 0.01364 0.000001000.00000 106 D27 -0.01417 0.00446 0.000001000.00000 107 D28 0.01245 -0.00041 0.000001000.00000 108 D29 -0.16001 0.10511 0.000001000.00000 109 D30 0.03322 -0.04143 0.000001000.00000 110 D31 -0.05901 0.04916 0.000001000.00000 111 D32 -0.19040 0.11291 0.000001000.00000 112 D33 0.00283 -0.03364 0.000001000.00000 113 D34 -0.08940 0.05695 0.000001000.00000 114 D35 0.12316 -0.09983 0.000001000.00000 115 D36 0.11400 -0.08243 0.000001000.00000 116 D37 0.12323 -0.09009 0.000001000.00000 117 D38 -0.06399 0.03609 0.000001000.00000 118 D39 -0.07316 0.05349 0.000001000.00000 119 D40 -0.06392 0.04583 0.000001000.00000 120 D41 0.00139 -0.01741 0.000001000.00000 121 D42 -0.00778 -0.00001 0.000001000.00000 122 D43 0.00146 -0.00767 0.000001000.00000 123 D44 0.01086 0.01312 0.000001000.00000 124 D45 -0.01273 0.01641 0.000001000.00000 125 D46 -0.01952 0.01071 0.000001000.00000 126 D47 -0.00948 0.01210 0.000001000.00000 127 D48 -0.03307 0.01539 0.000001000.00000 128 D49 -0.03986 0.00970 0.000001000.00000 129 D50 0.00769 0.02322 0.000001000.00000 130 D51 -0.01590 0.02651 0.000001000.00000 131 D52 -0.02269 0.02082 0.000001000.00000 132 D53 0.03425 -0.02809 0.000001000.00000 133 D54 0.04027 0.00127 0.000001000.00000 134 D55 0.02279 0.01213 0.000001000.00000 135 D56 0.04917 -0.04490 0.000001000.00000 136 D57 0.05520 -0.01554 0.000001000.00000 137 D58 0.03772 -0.00467 0.000001000.00000 138 D59 0.03785 -0.03598 0.000001000.00000 139 D60 0.04387 -0.00662 0.000001000.00000 140 D61 0.02640 0.00425 0.000001000.00000 141 D62 0.00245 0.05097 0.000001000.00000 142 D63 0.01473 0.00801 0.000001000.00000 143 D64 -0.00024 0.02742 0.000001000.00000 144 D65 -0.03635 0.01468 0.000001000.00000 145 D66 -0.05527 0.03423 0.000001000.00000 146 D67 -0.04853 0.01349 0.000001000.00000 147 D68 0.10305 -0.03919 0.000001000.00000 148 D69 0.01370 -0.02730 0.000001000.00000 149 D70 0.00494 -0.02104 0.000001000.00000 150 D71 -0.01555 0.02722 0.000001000.00000 151 D72 -0.00403 0.03332 0.000001000.00000 152 D73 0.00515 -0.01327 0.000001000.00000 153 D74 0.09165 -0.10996 0.000001000.00000 154 D75 -0.10909 0.03246 0.000001000.00000 155 D76 -0.08774 0.08016 0.000001000.00000 156 D77 -0.00123 -0.01653 0.000001000.00000 157 D78 -0.20198 0.12589 0.000001000.00000 158 D79 0.11139 -0.04579 0.000001000.00000 159 D80 0.19790 -0.14248 0.000001000.00000 160 D81 -0.00285 -0.00006 0.000001000.00000 161 D82 0.04722 -0.04865 0.000001000.00000 162 D83 0.03265 -0.05637 0.000001000.00000 163 D84 0.01151 -0.01681 0.000001000.00000 164 D85 -0.00306 -0.02454 0.000001000.00000 165 D86 0.20555 -0.14227 0.000001000.00000 166 D87 0.19098 -0.14999 0.000001000.00000 167 D88 -0.04255 0.01921 0.000001000.00000 168 D89 -0.03146 0.01136 0.000001000.00000 169 D90 0.05594 -0.00222 0.000001000.00000 170 D91 -0.00665 0.01700 0.000001000.00000 171 D92 0.00444 0.00915 0.000001000.00000 172 D93 -0.13990 0.13861 0.000001000.00000 173 D94 -0.20250 0.15784 0.000001000.00000 174 D95 -0.19141 0.14998 0.000001000.00000 RFO step: Lambda0=7.516392370D-11 Lambda=-2.27084686D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072522 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63491 -0.00001 0.00000 -0.00001 -0.00001 2.63490 R2 2.81510 0.00003 0.00000 0.00007 0.00007 2.81518 R3 2.08292 0.00001 0.00000 0.00001 0.00001 2.08294 R4 4.10355 -0.00005 0.00000 -0.00015 -0.00015 4.10340 R5 2.63949 0.00001 0.00000 -0.00002 -0.00002 2.63947 R6 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07773 R7 2.63511 -0.00003 0.00000 -0.00005 -0.00005 2.63506 R8 2.07771 0.00000 0.00000 -0.00001 -0.00001 2.07771 R9 2.81522 0.00004 0.00000 0.00013 0.00013 2.81535 R10 2.08297 0.00000 0.00000 0.00001 0.00001 2.08297 R11 4.09959 0.00003 0.00000 0.00023 0.00023 4.09982 R12 2.87637 -0.00003 0.00000 -0.00009 -0.00009 2.87629 R13 2.12404 0.00001 0.00000 0.00003 0.00003 2.12408 R14 2.12813 0.00001 0.00000 0.00003 0.00003 2.12816 R15 2.12817 -0.00001 0.00000 0.00001 0.00001 2.12818 R16 2.12424 -0.00004 0.00000 -0.00007 -0.00007 2.12416 R17 4.56523 0.00000 0.00000 0.00137 0.00137 4.56661 R18 2.66404 -0.00004 0.00000 -0.00005 -0.00005 2.66399 R19 2.66369 0.00002 0.00000 0.00001 0.00001 2.66370 R20 2.66465 0.00002 0.00000 0.00007 0.00007 2.66472 R21 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R22 2.81247 -0.00001 0.00000 0.00002 0.00001 2.81248 R23 2.06459 0.00001 0.00000 0.00004 0.00004 2.06463 R24 2.81204 0.00001 0.00000 0.00005 0.00005 2.81209 R25 2.30652 -0.00007 0.00000 -0.00005 -0.00005 2.30647 R26 2.30649 -0.00001 0.00000 0.00000 0.00000 2.30649 A1 2.08938 -0.00001 0.00000 -0.00010 -0.00010 2.08928 A2 2.10273 0.00001 0.00000 -0.00002 -0.00002 2.10271 A3 1.61801 0.00000 0.00000 0.00013 0.00013 1.61814 A4 2.02212 0.00000 0.00000 0.00007 0.00007 2.02219 A5 1.74143 0.00001 0.00000 0.00010 0.00010 1.74154 A6 1.70291 -0.00001 0.00000 -0.00010 -0.00010 1.70281 A7 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 A8 2.10778 0.00000 0.00000 -0.00001 -0.00001 2.10777 A9 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A10 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 A11 2.10133 0.00000 0.00000 0.00003 0.00003 2.10135 A12 2.10785 0.00000 0.00000 -0.00002 -0.00002 2.10783 A13 2.08873 0.00001 0.00000 0.00011 0.00011 2.08884 A14 2.10284 0.00000 0.00000 -0.00003 -0.00003 2.10281 A15 1.61924 -0.00001 0.00000 -0.00023 -0.00023 1.61902 A16 2.02196 0.00000 0.00000 0.00004 0.00004 2.02200 A17 1.74217 0.00000 0.00000 0.00004 0.00004 1.74222 A18 1.70267 0.00000 0.00000 -0.00012 -0.00012 1.70256 A19 1.98124 -0.00001 0.00000 0.00001 0.00001 1.98126 A20 1.92413 0.00001 0.00000 0.00007 0.00007 1.92421 A21 1.87293 0.00001 0.00000 0.00006 0.00006 1.87299 A22 1.92035 -0.00001 0.00000 -0.00003 -0.00003 1.92031 A23 1.90522 0.00000 0.00000 -0.00011 -0.00011 1.90511 A24 1.85501 0.00000 0.00000 0.00000 0.00000 1.85500 A25 1.98124 0.00001 0.00000 -0.00003 -0.00003 1.98122 A26 1.87292 0.00001 0.00000 0.00004 0.00004 1.87295 A27 1.92443 -0.00001 0.00000 0.00004 0.00004 1.92446 A28 1.90525 -0.00001 0.00000 -0.00009 -0.00009 1.90516 A29 1.92012 0.00000 0.00000 0.00007 0.00007 1.92019 A30 1.85492 0.00000 0.00000 -0.00003 -0.00003 1.85489 A31 1.86519 0.00001 0.00000 -0.00063 -0.00063 1.86457 A32 1.88350 0.00000 0.00000 -0.00002 -0.00002 1.88348 A33 1.87564 -0.00001 0.00000 -0.00015 -0.00015 1.87549 A34 1.56428 0.00000 0.00000 0.00014 0.00014 1.56442 A35 1.73863 0.00000 0.00000 -0.00032 -0.00032 1.73831 A36 2.19859 0.00000 0.00000 0.00007 0.00007 2.19866 A37 1.86711 0.00000 0.00000 0.00002 0.00002 1.86713 A38 2.10141 0.00000 0.00000 0.00005 0.00005 2.10146 A39 1.87467 0.00001 0.00000 0.00011 0.00011 1.87479 A40 1.56428 -0.00001 0.00000 -0.00026 -0.00026 1.56403 A41 1.73753 0.00000 0.00000 0.00035 0.00035 1.73788 A42 2.19903 0.00000 0.00000 0.00001 0.00001 2.19904 A43 1.86747 -0.00001 0.00000 -0.00008 -0.00008 1.86738 A44 2.10160 0.00001 0.00000 -0.00001 -0.00001 2.10160 A45 1.53556 0.00001 0.00000 0.00136 0.00136 1.53693 A46 1.61183 -0.00001 0.00000 -0.00001 -0.00001 1.61183 A47 1.56094 -0.00001 0.00000 -0.00107 -0.00107 1.55988 A48 1.90320 0.00001 0.00000 0.00007 0.00007 1.90328 A49 2.02629 -0.00001 0.00000 -0.00008 -0.00008 2.02621 A50 2.35369 0.00000 0.00000 0.00000 0.00000 2.35369 A51 1.90333 0.00000 0.00000 0.00001 0.00000 1.90334 A52 2.02643 -0.00001 0.00000 -0.00001 -0.00001 2.02642 A53 2.35342 0.00001 0.00000 0.00000 0.00000 2.35342 D1 0.59934 0.00000 0.00000 0.00012 0.00012 0.59945 D2 -2.71116 -0.00001 0.00000 0.00012 0.00012 -2.71103 D3 -2.94866 0.00000 0.00000 -0.00003 -0.00003 -2.94869 D4 0.02403 0.00000 0.00000 -0.00002 -0.00002 0.02401 D5 -1.19604 -0.00001 0.00000 -0.00007 -0.00007 -1.19611 D6 1.77665 -0.00001 0.00000 -0.00006 -0.00006 1.77659 D7 -0.57206 0.00000 0.00000 -0.00081 -0.00081 -0.57287 D8 1.53461 0.00000 0.00000 -0.00092 -0.00092 1.53369 D9 -2.73546 0.00000 0.00000 -0.00092 -0.00092 -2.73638 D10 2.95781 -0.00001 0.00000 -0.00066 -0.00066 2.95715 D11 -1.21871 -0.00001 0.00000 -0.00077 -0.00077 -1.21947 D12 0.79441 -0.00001 0.00000 -0.00076 -0.00076 0.79364 D13 1.15282 0.00000 0.00000 -0.00062 -0.00062 1.15220 D14 -3.02370 0.00000 0.00000 -0.00073 -0.00073 -3.02442 D15 -1.01058 0.00000 0.00000 -0.00072 -0.00072 -1.01131 D16 1.03783 0.00000 0.00000 -0.00092 -0.00092 1.03691 D17 -1.19397 0.00000 0.00000 -0.00086 -0.00086 -1.19483 D18 2.98060 -0.00001 0.00000 -0.00084 -0.00084 2.97977 D19 -1.07008 0.00000 0.00000 -0.00086 -0.00086 -1.07094 D20 2.98131 0.00000 0.00000 -0.00080 -0.00080 2.98051 D21 0.87269 -0.00001 0.00000 -0.00078 -0.00078 0.87192 D22 -3.12946 0.00000 0.00000 -0.00093 -0.00093 -3.13039 D23 0.92193 0.00000 0.00000 -0.00087 -0.00087 0.92106 D24 -1.18668 -0.00001 0.00000 -0.00084 -0.00084 -1.18753 D25 -0.00025 0.00000 0.00000 0.00024 0.00024 -0.00001 D26 2.97293 0.00000 0.00000 0.00026 0.00026 2.97319 D27 -2.97359 0.00000 0.00000 0.00023 0.00023 -2.97336 D28 -0.00042 0.00000 0.00000 0.00025 0.00025 -0.00017 D29 -0.60016 0.00000 0.00000 0.00009 0.00009 -0.60007 D30 2.94981 -0.00001 0.00000 -0.00025 -0.00025 2.94956 D31 1.19670 0.00000 0.00000 0.00003 0.00003 1.19673 D32 2.71051 0.00001 0.00000 0.00007 0.00007 2.71058 D33 -0.02271 -0.00001 0.00000 -0.00027 -0.00027 -0.02298 D34 -1.77582 0.00000 0.00000 0.00001 0.00001 -1.77581 D35 0.57577 -0.00001 0.00000 -0.00080 -0.00080 0.57498 D36 2.73925 -0.00001 0.00000 -0.00078 -0.00078 2.73847 D37 -1.53087 0.00000 0.00000 -0.00071 -0.00071 -1.53158 D38 -2.95591 0.00000 0.00000 -0.00049 -0.00049 -2.95640 D39 -0.79244 0.00000 0.00000 -0.00046 -0.00046 -0.79290 D40 1.22063 0.00001 0.00000 -0.00039 -0.00039 1.22023 D41 -1.15084 0.00001 0.00000 -0.00059 -0.00059 -1.15143 D42 1.01264 0.00000 0.00000 -0.00056 -0.00056 1.01207 D43 3.02570 0.00001 0.00000 -0.00050 -0.00050 3.02520 D44 -1.03443 -0.00001 0.00000 -0.00097 -0.00097 -1.03540 D45 1.19712 0.00000 0.00000 -0.00087 -0.00087 1.19625 D46 -2.97755 0.00000 0.00000 -0.00082 -0.00082 -2.97837 D47 1.07321 0.00000 0.00000 -0.00090 -0.00090 1.07231 D48 -2.97842 0.00000 0.00000 -0.00080 -0.00080 -2.97923 D49 -0.86991 0.00000 0.00000 -0.00075 -0.00075 -0.87066 D50 3.13254 0.00000 0.00000 -0.00088 -0.00088 3.13166 D51 -0.91909 0.00000 0.00000 -0.00078 -0.00078 -0.91988 D52 1.18942 0.00001 0.00000 -0.00073 -0.00073 1.18869 D53 -0.00244 0.00001 0.00000 0.00109 0.00109 -0.00135 D54 -2.09079 0.00000 0.00000 0.00113 0.00113 -2.08966 D55 2.16330 0.00000 0.00000 0.00117 0.00117 2.16448 D56 -2.16797 0.00000 0.00000 0.00101 0.00101 -2.16696 D57 2.02687 -0.00001 0.00000 0.00104 0.00104 2.02791 D58 -0.00223 0.00000 0.00000 0.00109 0.00109 -0.00114 D59 2.08591 0.00001 0.00000 0.00110 0.00110 2.08700 D60 -0.00244 0.00000 0.00000 0.00113 0.00113 -0.00131 D61 -2.03153 0.00000 0.00000 0.00118 0.00118 -2.03035 D62 0.73913 -0.00001 0.00000 0.00108 0.00108 0.74021 D63 -1.45920 -0.00001 0.00000 0.00104 0.00104 -1.45816 D64 2.76354 0.00000 0.00000 0.00113 0.00113 2.76467 D65 1.83492 0.00000 0.00000 -0.00146 -0.00146 1.83346 D66 -0.06725 -0.00001 0.00000 -0.00158 -0.00158 -0.06883 D67 -2.42126 -0.00001 0.00000 -0.00153 -0.00153 -2.42279 D68 -1.61942 0.00001 0.00000 -0.00026 -0.00026 -1.61968 D69 -0.01736 0.00001 0.00000 0.00020 0.00020 -0.01716 D70 3.12121 0.00002 0.00000 0.00026 0.00026 3.12147 D71 0.01706 -0.00001 0.00000 -0.00004 -0.00004 0.01702 D72 -3.12236 -0.00001 0.00000 0.00004 0.00004 -3.12233 D73 -0.00197 0.00000 0.00000 0.00108 0.00109 -0.00089 D74 1.78998 0.00000 0.00000 0.00084 0.00084 1.79082 D75 -1.85420 0.00000 0.00000 0.00068 0.00068 -1.85353 D76 -1.79450 0.00000 0.00000 0.00099 0.00099 -1.79351 D77 -0.00254 0.00000 0.00000 0.00074 0.00074 -0.00180 D78 2.63646 0.00000 0.00000 0.00058 0.00058 2.63704 D79 1.85174 0.00000 0.00000 0.00067 0.00067 1.85242 D80 -2.63949 -0.00001 0.00000 0.00043 0.00043 -2.63906 D81 -0.00049 0.00000 0.00000 0.00027 0.00027 -0.00022 D82 1.93965 -0.00001 0.00000 -0.00043 -0.00043 1.93922 D83 -1.20470 -0.00001 0.00000 -0.00053 -0.00053 -1.20522 D84 -0.01018 0.00001 0.00000 -0.00015 -0.00015 -0.01033 D85 3.12867 0.00000 0.00000 -0.00025 -0.00025 3.12842 D86 -2.68086 0.00000 0.00000 -0.00045 -0.00045 -2.68131 D87 0.45798 0.00000 0.00000 -0.00055 -0.00055 0.45743 D88 -1.93745 -0.00001 0.00000 -0.00053 -0.00053 -1.93798 D89 1.20797 -0.00002 0.00000 -0.00061 -0.00061 1.20737 D90 1.55867 0.00001 0.00000 0.00115 0.00115 1.55982 D91 0.01100 0.00000 0.00000 -0.00030 -0.00030 0.01070 D92 -3.12677 -0.00002 0.00000 -0.00037 -0.00037 -3.12714 D93 -2.05183 0.00001 0.00000 0.00100 0.00100 -2.05082 D94 2.68368 0.00000 0.00000 -0.00044 -0.00044 2.68324 D95 -0.45408 -0.00001 0.00000 -0.00051 -0.00051 -0.45459 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003067 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-1.135427D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631810 -4.552207 3.211159 2 6 0 -1.306992 -5.771751 3.242750 3 6 0 -2.620003 -5.809778 2.767924 4 6 0 -3.180224 -4.625844 2.289542 5 6 0 -2.814326 -3.327920 2.922848 6 6 0 -1.383187 -3.286252 3.439363 7 1 0 0.452896 -4.508631 3.402093 8 1 0 -0.774050 -6.703698 3.480068 9 1 0 -3.132947 -6.771979 2.626846 10 1 0 -4.137278 -4.641024 1.742919 11 1 0 -2.988965 -2.481491 2.204193 12 1 0 -1.396382 -3.099912 4.549944 13 1 0 -0.833732 -2.419380 2.980954 14 1 0 -3.522508 -3.163184 3.782854 15 8 0 -1.059978 -2.384952 0.234335 16 6 0 -1.866807 -4.578656 0.563400 17 6 0 -0.540810 -4.541291 1.041669 18 1 0 -2.378677 -5.455021 0.158718 19 1 0 0.154129 -5.383721 1.073984 20 6 0 -0.038068 -3.158025 0.822017 21 8 0 1.018281 -2.582885 1.029473 22 6 0 -2.181804 -3.218048 0.049036 23 8 0 -3.155066 -2.699777 -0.474294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394330 0.000000 3 C 2.393920 1.396747 0.000000 4 C 2.710943 2.393889 1.394416 0.000000 5 C 2.519004 2.889066 2.494270 1.489820 0.000000 6 C 1.489728 2.494428 2.889417 2.519114 1.522065 7 H 1.102244 2.172111 3.396743 3.801456 3.506921 8 H 2.172891 1.099487 2.171125 3.394776 3.983604 9 H 3.394775 2.171153 1.099475 2.172995 3.471410 10 H 3.801569 3.396845 2.172267 1.102261 2.206055 11 H 3.295152 3.838417 3.395794 2.154556 1.124013 12 H 2.118036 2.975814 3.466442 3.258831 2.170252 13 H 2.154697 3.395719 3.838092 3.294322 2.179811 14 H 3.257661 3.464801 2.974737 2.118139 1.126175 15 O 3.706995 4.536738 4.536759 3.706874 3.345897 16 C 2.921737 2.985932 2.634937 2.169529 2.833571 17 C 2.171425 2.635493 2.985307 2.920760 3.190608 18 H 3.630980 3.280257 2.644248 2.422896 3.514935 19 H 2.424177 2.643670 3.278226 3.629031 4.056642 20 C 2.829183 3.781756 4.181475 3.765802 3.485680 21 O 3.370576 4.524859 5.164509 4.836206 4.339218 22 C 3.765831 4.181687 3.781723 2.828179 2.944648 23 O 4.835378 5.164186 4.524419 3.368850 3.471489 6 7 8 9 10 6 C 0.000000 7 H 2.206083 0.000000 8 H 3.471548 2.515908 0.000000 9 H 3.983986 4.310687 2.509392 0.000000 10 H 3.506900 4.882630 4.310871 2.516143 0.000000 11 H 2.179864 4.170212 4.935660 4.313659 2.488971 12 H 1.126182 2.592659 3.810407 4.494224 4.215083 13 H 1.124058 2.489526 4.313706 4.935272 4.169155 14 H 2.170213 4.214148 4.492320 3.809398 2.592930 15 O 3.344998 4.102864 5.410001 5.409928 4.103104 16 C 3.189884 3.666621 3.770528 3.266740 2.559334 17 C 2.834371 2.561273 3.267445 3.769341 3.665553 18 H 4.056747 4.408281 3.894277 2.897406 2.502990 19 H 3.515358 2.505022 2.897084 3.891466 4.406273 20 C 2.945554 2.953299 4.492071 5.088846 4.455431 21 O 3.474096 3.107648 5.118492 6.110057 5.596849 22 C 3.483785 4.455360 5.089549 4.492238 2.952622 23 O 4.335922 5.596045 6.110450 5.118631 3.106318 11 12 13 14 15 11 H 0.000000 12 H 2.901950 0.000000 13 H 2.291778 1.800397 0.000000 14 H 1.800428 2.261160 2.902724 0.000000 15 O 2.758742 4.387348 2.756137 4.388814 0.000000 16 C 2.889557 4.277910 3.402100 3.887131 2.360423 17 C 3.404071 3.888132 2.889487 4.278293 2.360322 18 H 3.660369 5.078810 4.423459 4.437930 3.342157 19 H 4.424857 4.438713 3.660564 5.078033 3.342407 20 C 3.328048 3.968102 2.416544 4.572516 1.409721 21 O 4.177112 4.300189 2.695359 5.341967 2.233961 22 C 2.416346 4.570450 3.324351 3.967605 1.409567 23 O 2.692495 5.338168 4.172044 4.298030 2.233980 16 17 18 19 20 16 C 0.000000 17 C 1.410109 0.000000 18 H 1.092609 2.234337 0.000000 19 H 2.234505 1.092554 2.694050 0.000000 20 C 2.330100 1.488093 3.345835 2.248144 0.000000 21 O 3.538934 2.503251 4.532847 2.931454 1.220531 22 C 1.488303 2.330054 2.248296 3.346228 2.279629 23 O 2.503318 3.538877 2.931698 4.533376 3.406772 21 22 23 21 O 0.000000 22 C 3.406645 0.000000 23 O 4.437545 1.220541 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370356 -1.355946 0.135960 2 6 0 -2.306465 -0.700117 -0.662629 3 6 0 -2.306855 0.696629 -0.664515 4 6 0 -1.370989 1.354995 0.132419 5 6 0 -0.966650 0.762278 1.438084 6 6 0 -0.965315 -0.759785 1.439733 7 1 0 -1.211101 -2.441811 0.033610 8 1 0 -2.914883 -1.257564 -1.389232 9 1 0 -2.915435 1.251825 -1.392686 10 1 0 -1.212723 2.440816 0.027894 11 1 0 0.043530 1.148408 1.744428 12 1 0 -1.691560 -1.129153 2.217178 13 1 0 0.045972 -1.143369 1.745788 14 1 0 -1.694566 1.132002 2.213785 15 8 0 2.076685 0.000678 0.274853 16 6 0 0.291827 0.704642 -1.100033 17 6 0 0.292535 -0.705467 -1.099661 18 1 0 -0.065955 1.346065 -1.908960 19 1 0 -0.065938 -1.347984 -1.907338 20 6 0 1.425616 -1.139579 -0.238211 21 8 0 1.887836 -2.218200 0.097385 22 6 0 1.424527 1.140049 -0.238374 23 8 0 1.884905 2.219344 0.097624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200708 0.8808004 0.6753904 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5558520237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000313 0.000014 0.000287 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196280569E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.000024101 -0.000002520 -0.000030901 2 6 0.000018832 0.000005125 0.000010873 3 6 -0.000020942 0.000017487 -0.000010044 4 6 -0.000037758 0.000021167 0.000052613 5 6 -0.000017823 -0.000008527 -0.000008847 6 6 0.000001647 0.000018956 0.000004176 7 1 0.000000244 0.000009191 -0.000011667 8 1 0.000003602 -0.000003592 -0.000009519 9 1 0.000000130 -0.000004763 -0.000003619 10 1 0.000003028 -0.000002575 0.000002149 11 1 0.000002784 -0.000004212 -0.000005249 12 1 -0.000003159 -0.000003033 -0.000003085 13 1 0.000010741 -0.000040847 -0.000003061 14 1 -0.000000424 -0.000005368 -0.000005805 15 8 0.000031257 -0.000020663 -0.000015676 16 6 0.000048972 0.000015747 -0.000044746 17 6 -0.000019637 -0.000001412 0.000052609 18 1 0.000002219 0.000006370 0.000003557 19 1 -0.000009216 -0.000004899 0.000001367 20 6 -0.000009570 0.000026691 -0.000043477 21 8 -0.000012600 0.000006419 0.000038419 22 6 -0.000027421 -0.000024314 0.000026258 23 8 0.000010993 -0.000000428 0.000003674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052613 RMS 0.000019733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037330 RMS 0.000007963 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 26 29 30 31 32 33 35 36 37 38 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07017 0.00113 0.00434 0.00957 0.01137 Eigenvalues --- 0.01401 0.01873 0.01964 0.02447 0.02538 Eigenvalues --- 0.03067 0.03154 0.03471 0.03680 0.03976 Eigenvalues --- 0.04168 0.04498 0.05199 0.05653 0.06346 Eigenvalues --- 0.06487 0.06910 0.07445 0.07574 0.07782 Eigenvalues --- 0.08605 0.09006 0.09927 0.10643 0.12106 Eigenvalues --- 0.12971 0.14162 0.15701 0.16000 0.17016 Eigenvalues --- 0.18725 0.18877 0.21258 0.22932 0.25059 Eigenvalues --- 0.27124 0.28627 0.28946 0.31275 0.31308 Eigenvalues --- 0.31421 0.31656 0.32483 0.32886 0.32920 Eigenvalues --- 0.33059 0.33068 0.34126 0.34227 0.35767 Eigenvalues --- 0.37168 0.42957 0.46791 0.50236 0.54915 Eigenvalues --- 0.62231 0.99125 1.017561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D94 R1 1 0.49788 0.45949 0.22580 0.15812 -0.15759 D87 D95 D7 D1 D80 1 -0.15203 0.15014 0.14847 -0.14628 -0.14312 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06449 -0.15759 0.00001 -0.07017 2 R2 0.01290 -0.02047 -0.00001 0.00113 3 R3 0.00794 -0.00394 0.00001 0.00434 4 R4 -0.19430 0.49788 0.00000 0.00957 5 R5 -0.03700 0.08824 0.00001 0.01137 6 R6 -0.00306 -0.00359 -0.00001 0.01401 7 R7 0.06170 -0.12545 0.00001 0.01873 8 R8 -0.00306 -0.00098 0.00000 0.01964 9 R9 0.02368 -0.00929 0.00000 0.02447 10 R10 0.00791 0.00203 0.00000 0.02538 11 R11 -0.19573 0.45949 -0.00001 0.03067 12 R12 0.00332 0.02552 0.00000 0.03154 13 R13 -0.00154 -0.00258 0.00000 0.03471 14 R14 -0.00332 0.00517 0.00001 0.03680 15 R15 -0.00287 0.01228 0.00001 0.03976 16 R16 -0.01002 -0.01748 0.00001 0.04168 17 R17 0.41466 0.22580 0.00001 0.04498 18 R18 -0.00497 0.00773 0.00000 0.05199 19 R19 -0.00141 0.02686 0.00000 0.05653 20 R20 0.06582 -0.13640 0.00001 0.06346 21 R21 0.01391 -0.01233 0.00001 0.06487 22 R22 0.01242 0.03727 -0.00001 0.06910 23 R23 0.01392 -0.00986 0.00001 0.07445 24 R24 0.01797 0.01070 -0.00001 0.07574 25 R25 0.00044 0.02146 0.00000 0.07782 26 R26 0.00041 0.01230 -0.00001 0.08605 27 A1 -0.05190 0.03098 -0.00002 0.09006 28 A2 -0.00901 0.00863 -0.00001 0.09927 29 A3 0.08036 -0.09303 -0.00001 0.10643 30 A4 -0.00262 0.02690 0.00000 0.12106 31 A5 0.06255 -0.04107 0.00001 0.12971 32 A6 0.01745 -0.03443 0.00002 0.14162 33 A7 -0.01657 0.03538 0.00000 0.15701 34 A8 -0.00908 -0.00839 0.00000 0.16000 35 A9 0.03150 -0.02482 0.00001 0.17016 36 A10 -0.01822 0.02263 0.00002 0.18725 37 A11 0.02943 -0.02626 0.00005 0.18877 38 A12 -0.00708 0.00274 0.00004 0.21258 39 A13 -0.04727 0.01655 0.00000 0.22932 40 A14 -0.01770 0.00768 0.00001 0.25059 41 A15 0.08890 -0.06563 -0.00001 0.27124 42 A16 -0.00376 0.02650 0.00001 0.28627 43 A17 0.04858 -0.01732 0.00001 0.28946 44 A18 0.03511 -0.04540 -0.00002 0.31275 45 A19 -0.01796 0.00949 0.00001 0.31308 46 A20 -0.00481 0.00449 0.00001 0.31421 47 A21 0.01025 -0.00596 0.00001 0.31656 48 A22 0.00592 0.00516 0.00001 0.32483 49 A23 0.00319 -0.00942 0.00000 0.32886 50 A24 0.00509 -0.00527 -0.00001 0.32920 51 A25 -0.01158 0.01994 0.00000 0.33059 52 A26 -0.00072 -0.02254 0.00000 0.33068 53 A27 -0.01050 0.01228 0.00000 0.34126 54 A28 0.00344 -0.01934 0.00000 0.34227 55 A29 0.01400 0.01154 -0.00001 0.35767 56 A30 0.00628 -0.00488 0.00000 0.37168 57 A31 -0.05801 0.02640 0.00002 0.42957 58 A32 0.00530 -0.00731 0.00000 0.46791 59 A33 -0.00039 -0.02466 0.00004 0.50236 60 A34 0.09035 -0.06717 0.00000 0.54915 61 A35 0.09762 -0.02915 -0.00002 0.62231 62 A36 -0.05495 0.03327 -0.00001 0.99125 63 A37 -0.00813 0.01928 -0.00001 1.01756 64 A38 -0.03276 0.01024 0.000001000.00000 65 A39 -0.00148 0.00910 0.000001000.00000 66 A40 0.08484 -0.09006 0.000001000.00000 67 A41 0.10885 -0.05486 0.000001000.00000 68 A42 -0.05128 0.03092 0.000001000.00000 69 A43 -0.01847 0.03237 0.000001000.00000 70 A44 -0.02698 0.00626 0.000001000.00000 71 A45 0.09606 -0.02296 0.000001000.00000 72 A46 -0.11550 0.01790 0.000001000.00000 73 A47 0.04548 -0.00596 0.000001000.00000 74 A48 0.01323 -0.01798 0.000001000.00000 75 A49 -0.00744 -0.00218 0.000001000.00000 76 A50 -0.00583 0.02018 0.000001000.00000 77 A51 0.00835 -0.02690 0.000001000.00000 78 A52 -0.00326 0.01871 0.000001000.00000 79 A53 -0.00513 0.00817 0.000001000.00000 80 D1 0.14154 -0.14628 0.000001000.00000 81 D2 0.18367 -0.13406 0.000001000.00000 82 D3 -0.03775 0.04691 0.000001000.00000 83 D4 0.00439 0.05913 0.000001000.00000 84 D5 0.03005 -0.04852 0.000001000.00000 85 D6 0.07219 -0.03630 0.000001000.00000 86 D7 -0.16553 0.14847 0.000001000.00000 87 D8 -0.16890 0.12100 0.000001000.00000 88 D9 -0.16731 0.10906 0.000001000.00000 89 D10 0.00653 -0.03190 0.000001000.00000 90 D11 0.00316 -0.05937 0.000001000.00000 91 D12 0.00476 -0.07131 0.000001000.00000 92 D13 -0.04650 0.02194 0.000001000.00000 93 D14 -0.04987 -0.00552 0.000001000.00000 94 D15 -0.04827 -0.01747 0.000001000.00000 95 D16 -0.01770 0.01481 0.000001000.00000 96 D17 0.00446 0.01477 0.000001000.00000 97 D18 0.00552 0.03080 0.000001000.00000 98 D19 0.00734 0.01077 0.000001000.00000 99 D20 0.02949 0.01072 0.000001000.00000 100 D21 0.03056 0.02676 0.000001000.00000 101 D22 -0.00971 0.00180 0.000001000.00000 102 D23 0.01245 0.00175 0.000001000.00000 103 D24 0.01351 0.01779 0.000001000.00000 104 D25 0.02366 0.01915 0.000001000.00000 105 D26 0.05031 0.01360 0.000001000.00000 106 D27 -0.01425 0.00535 0.000001000.00000 107 D28 0.01240 -0.00020 0.000001000.00000 108 D29 -0.16006 0.10477 0.000001000.00000 109 D30 0.03330 -0.04334 0.000001000.00000 110 D31 -0.05902 0.04848 0.000001000.00000 111 D32 -0.19049 0.11326 0.000001000.00000 112 D33 0.00288 -0.03486 0.000001000.00000 113 D34 -0.08944 0.05696 0.000001000.00000 114 D35 0.12333 -0.10066 0.000001000.00000 115 D36 0.11416 -0.08339 0.000001000.00000 116 D37 0.12339 -0.09061 0.000001000.00000 117 D38 -0.06395 0.03668 0.000001000.00000 118 D39 -0.07312 0.05395 0.000001000.00000 119 D40 -0.06389 0.04672 0.000001000.00000 120 D41 0.00150 -0.01707 0.000001000.00000 121 D42 -0.00768 0.00021 0.000001000.00000 122 D43 0.00155 -0.00702 0.000001000.00000 123 D44 0.01101 0.01103 0.000001000.00000 124 D45 -0.01259 0.01452 0.000001000.00000 125 D46 -0.01940 0.00925 0.000001000.00000 126 D47 -0.00936 0.01016 0.000001000.00000 127 D48 -0.03296 0.01365 0.000001000.00000 128 D49 -0.03976 0.00839 0.000001000.00000 129 D50 0.00783 0.02151 0.000001000.00000 130 D51 -0.01577 0.02501 0.000001000.00000 131 D52 -0.02257 0.01974 0.000001000.00000 132 D53 0.03406 -0.02667 0.000001000.00000 133 D54 0.04007 0.00251 0.000001000.00000 134 D55 0.02257 0.01303 0.000001000.00000 135 D56 0.04901 -0.04354 0.000001000.00000 136 D57 0.05501 -0.01435 0.000001000.00000 137 D58 0.03751 -0.00384 0.000001000.00000 138 D59 0.03767 -0.03467 0.000001000.00000 139 D60 0.04367 -0.00548 0.000001000.00000 140 D61 0.02617 0.00503 0.000001000.00000 141 D62 0.00220 0.05113 0.000001000.00000 142 D63 0.01452 0.00838 0.000001000.00000 143 D64 -0.00048 0.02805 0.000001000.00000 144 D65 -0.03611 0.01302 0.000001000.00000 145 D66 -0.05492 0.03214 0.000001000.00000 146 D67 -0.04828 0.01176 0.000001000.00000 147 D68 0.10312 -0.03893 0.000001000.00000 148 D69 0.01368 -0.02749 0.000001000.00000 149 D70 0.00492 -0.02112 0.000001000.00000 150 D71 -0.01554 0.02655 0.000001000.00000 151 D72 -0.00405 0.03389 0.000001000.00000 152 D73 0.00500 -0.01108 0.000001000.00000 153 D74 0.09159 -0.10824 0.000001000.00000 154 D75 -0.10919 0.03348 0.000001000.00000 155 D76 -0.08794 0.08204 0.000001000.00000 156 D77 -0.00135 -0.01512 0.000001000.00000 157 D78 -0.20213 0.12660 0.000001000.00000 158 D79 0.11131 -0.04595 0.000001000.00000 159 D80 0.19790 -0.14312 0.000001000.00000 160 D81 -0.00288 -0.00139 0.000001000.00000 161 D82 0.04728 -0.04807 0.000001000.00000 162 D83 0.03274 -0.05737 0.000001000.00000 163 D84 0.01152 -0.01553 0.000001000.00000 164 D85 -0.00302 -0.02482 0.000001000.00000 165 D86 0.20568 -0.14273 0.000001000.00000 166 D87 0.19114 -0.15203 0.000001000.00000 167 D88 -0.04249 0.01999 0.000001000.00000 168 D89 -0.03140 0.01200 0.000001000.00000 169 D90 0.05572 -0.00075 0.000001000.00000 170 D91 -0.00661 0.01799 0.000001000.00000 171 D92 0.00448 0.01000 0.000001000.00000 172 D93 -0.14017 0.13939 0.000001000.00000 173 D94 -0.20250 0.15812 0.000001000.00000 174 D95 -0.19140 0.15014 0.000001000.00000 RFO step: Lambda0=4.110526017D-10 Lambda=-2.09577894D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091355 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63490 -0.00001 0.00000 0.00006 0.00006 2.63496 R2 2.81518 0.00000 0.00000 -0.00006 -0.00006 2.81512 R3 2.08294 0.00000 0.00000 -0.00001 -0.00001 2.08292 R4 4.10340 -0.00003 0.00000 -0.00048 -0.00048 4.10292 R5 2.63947 0.00002 0.00000 0.00006 0.00006 2.63953 R6 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R7 2.63506 -0.00001 0.00000 0.00002 0.00002 2.63508 R8 2.07771 0.00000 0.00000 0.00003 0.00003 2.07773 R9 2.81535 -0.00002 0.00000 -0.00016 -0.00016 2.81519 R10 2.08297 0.00000 0.00000 -0.00001 -0.00001 2.08296 R11 4.09982 0.00004 0.00000 0.00054 0.00054 4.10036 R12 2.87629 0.00002 0.00000 0.00010 0.00010 2.87638 R13 2.12408 0.00000 0.00000 -0.00001 -0.00001 2.12406 R14 2.12816 0.00000 0.00000 -0.00003 -0.00003 2.12813 R15 2.12818 0.00000 0.00000 0.00000 0.00000 2.12817 R16 2.12416 -0.00003 0.00000 -0.00004 -0.00004 2.12412 R17 4.56661 -0.00002 0.00000 0.00200 0.00200 4.56860 R18 2.66399 -0.00003 0.00000 -0.00004 -0.00004 2.66395 R19 2.66370 0.00001 0.00000 0.00002 0.00002 2.66371 R20 2.66472 -0.00001 0.00000 -0.00006 -0.00006 2.66466 R21 2.06473 -0.00001 0.00000 -0.00004 -0.00004 2.06469 R22 2.81248 -0.00003 0.00000 -0.00015 -0.00015 2.81234 R23 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R24 2.81209 0.00001 0.00000 0.00005 0.00005 2.81214 R25 2.30647 0.00000 0.00000 0.00003 0.00003 2.30650 R26 2.30649 -0.00001 0.00000 -0.00002 -0.00002 2.30647 A1 2.08928 -0.00001 0.00000 -0.00023 -0.00023 2.08905 A2 2.10271 0.00000 0.00000 0.00009 0.00009 2.10280 A3 1.61814 0.00000 0.00000 0.00018 0.00018 1.61832 A4 2.02219 0.00000 0.00000 0.00003 0.00003 2.02222 A5 1.74154 0.00001 0.00000 0.00028 0.00028 1.74182 A6 1.70281 -0.00001 0.00000 -0.00020 -0.00020 1.70261 A7 2.06158 0.00000 0.00000 -0.00006 -0.00006 2.06152 A8 2.10777 0.00000 0.00000 0.00002 0.00002 2.10779 A9 2.10129 0.00000 0.00000 0.00001 0.00001 2.10130 A10 2.06143 0.00000 0.00000 0.00004 0.00004 2.06147 A11 2.10135 0.00000 0.00000 -0.00002 -0.00002 2.10133 A12 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10779 A13 2.08884 0.00001 0.00000 0.00015 0.00015 2.08900 A14 2.10281 0.00000 0.00000 0.00002 0.00002 2.10284 A15 1.61902 -0.00001 0.00000 -0.00030 -0.00030 1.61872 A16 2.02200 0.00000 0.00000 -0.00001 -0.00001 2.02199 A17 1.74222 0.00000 0.00000 -0.00005 -0.00005 1.74216 A18 1.70256 0.00001 0.00000 -0.00008 -0.00008 1.70248 A19 1.98126 0.00000 0.00000 0.00002 0.00002 1.98128 A20 1.92421 0.00000 0.00000 -0.00011 -0.00011 1.92410 A21 1.87299 0.00000 0.00000 -0.00002 -0.00002 1.87297 A22 1.92031 0.00000 0.00000 0.00003 0.00003 1.92035 A23 1.90511 0.00001 0.00000 0.00008 0.00008 1.90519 A24 1.85500 0.00000 0.00000 -0.00001 -0.00001 1.85499 A25 1.98122 0.00000 0.00000 -0.00001 -0.00001 1.98121 A26 1.87295 0.00000 0.00000 -0.00011 -0.00011 1.87284 A27 1.92446 -0.00001 0.00000 -0.00008 -0.00008 1.92439 A28 1.90516 0.00000 0.00000 0.00002 0.00002 1.90517 A29 1.92019 0.00001 0.00000 0.00013 0.00013 1.92032 A30 1.85489 0.00000 0.00000 0.00005 0.00005 1.85494 A31 1.86457 0.00001 0.00000 -0.00091 -0.00091 1.86365 A32 1.88348 0.00000 0.00000 0.00002 0.00002 1.88350 A33 1.87549 0.00000 0.00000 -0.00021 -0.00021 1.87528 A34 1.56442 0.00000 0.00000 0.00009 0.00010 1.56452 A35 1.73831 0.00000 0.00000 -0.00030 -0.00030 1.73800 A36 2.19866 0.00000 0.00000 0.00006 0.00006 2.19872 A37 1.86713 0.00000 0.00000 0.00008 0.00008 1.86721 A38 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A39 1.87479 0.00001 0.00000 0.00023 0.00023 1.87502 A40 1.56403 -0.00001 0.00000 -0.00022 -0.00022 1.56380 A41 1.73788 0.00000 0.00000 0.00033 0.00033 1.73821 A42 2.19904 0.00000 0.00000 -0.00007 -0.00007 2.19898 A43 1.86738 0.00000 0.00000 -0.00004 -0.00004 1.86734 A44 2.10160 0.00000 0.00000 -0.00004 -0.00004 2.10156 A45 1.53693 0.00001 0.00000 0.00179 0.00179 1.53872 A46 1.61183 -0.00001 0.00000 -0.00002 -0.00002 1.61181 A47 1.55988 -0.00001 0.00000 -0.00156 -0.00156 1.55832 A48 1.90328 0.00000 0.00000 -0.00002 -0.00002 1.90326 A49 2.02621 0.00001 0.00000 0.00006 0.00006 2.02627 A50 2.35369 0.00000 0.00000 -0.00004 -0.00004 2.35365 A51 1.90334 0.00000 0.00000 -0.00003 -0.00003 1.90331 A52 2.02642 -0.00001 0.00000 -0.00001 -0.00001 2.02641 A53 2.35342 0.00001 0.00000 0.00004 0.00004 2.35346 D1 0.59945 0.00000 0.00000 0.00026 0.00026 0.59971 D2 -2.71103 -0.00001 0.00000 0.00004 0.00004 -2.71099 D3 -2.94869 0.00000 0.00000 -0.00003 -0.00003 -2.94872 D4 0.02401 0.00000 0.00000 -0.00025 -0.00025 0.02376 D5 -1.19611 -0.00001 0.00000 -0.00014 -0.00014 -1.19625 D6 1.77659 -0.00001 0.00000 -0.00035 -0.00035 1.77624 D7 -0.57287 0.00000 0.00000 -0.00135 -0.00135 -0.57422 D8 1.53369 0.00000 0.00000 -0.00141 -0.00141 1.53228 D9 -2.73638 0.00000 0.00000 -0.00145 -0.00145 -2.73783 D10 2.95715 -0.00001 0.00000 -0.00109 -0.00109 2.95606 D11 -1.21947 0.00000 0.00000 -0.00115 -0.00115 -1.22062 D12 0.79364 -0.00001 0.00000 -0.00119 -0.00119 0.79245 D13 1.15220 0.00000 0.00000 -0.00103 -0.00103 1.15117 D14 -3.02442 0.00000 0.00000 -0.00108 -0.00108 -3.02551 D15 -1.01131 0.00000 0.00000 -0.00113 -0.00113 -1.01244 D16 1.03691 0.00000 0.00000 -0.00100 -0.00101 1.03590 D17 -1.19483 0.00000 0.00000 -0.00090 -0.00090 -1.19573 D18 2.97977 0.00000 0.00000 -0.00085 -0.00085 2.97892 D19 -1.07094 0.00001 0.00000 -0.00086 -0.00086 -1.07180 D20 2.98051 0.00001 0.00000 -0.00075 -0.00075 2.97976 D21 0.87192 0.00001 0.00000 -0.00070 -0.00070 0.87122 D22 -3.13039 0.00000 0.00000 -0.00091 -0.00091 -3.13129 D23 0.92106 0.00000 0.00000 -0.00080 -0.00080 0.92026 D24 -1.18753 0.00000 0.00000 -0.00075 -0.00075 -1.18828 D25 -0.00001 0.00000 0.00000 0.00032 0.00032 0.00031 D26 2.97319 0.00000 0.00000 0.00017 0.00017 2.97336 D27 -2.97336 0.00000 0.00000 0.00053 0.00053 -2.97283 D28 -0.00017 0.00000 0.00000 0.00039 0.00039 0.00022 D29 -0.60007 0.00000 0.00000 0.00012 0.00012 -0.59995 D30 2.94956 -0.00001 0.00000 -0.00036 -0.00036 2.94920 D31 1.19673 -0.00001 0.00000 -0.00009 -0.00009 1.19663 D32 2.71058 0.00000 0.00000 0.00026 0.00026 2.71084 D33 -0.02298 0.00000 0.00000 -0.00021 -0.00021 -0.02319 D34 -1.77581 0.00000 0.00000 0.00005 0.00005 -1.77576 D35 0.57498 0.00000 0.00000 -0.00121 -0.00121 0.57377 D36 2.73847 -0.00001 0.00000 -0.00123 -0.00123 2.73724 D37 -1.53158 -0.00001 0.00000 -0.00131 -0.00131 -1.53289 D38 -2.95640 0.00000 0.00000 -0.00075 -0.00075 -2.95715 D39 -0.79290 0.00000 0.00000 -0.00077 -0.00077 -0.79367 D40 1.22023 0.00000 0.00000 -0.00085 -0.00085 1.21938 D41 -1.15143 0.00001 0.00000 -0.00087 -0.00087 -1.15229 D42 1.01207 0.00001 0.00000 -0.00089 -0.00089 1.01118 D43 3.02520 0.00001 0.00000 -0.00097 -0.00097 3.02423 D44 -1.03540 0.00000 0.00000 -0.00107 -0.00107 -1.03646 D45 1.19625 0.00000 0.00000 -0.00101 -0.00101 1.19523 D46 -2.97837 -0.00001 0.00000 -0.00097 -0.00097 -2.97934 D47 1.07231 0.00000 0.00000 -0.00098 -0.00098 1.07133 D48 -2.97923 0.00000 0.00000 -0.00093 -0.00093 -2.98016 D49 -0.87066 0.00000 0.00000 -0.00089 -0.00089 -0.87154 D50 3.13166 0.00000 0.00000 -0.00103 -0.00103 3.13064 D51 -0.91988 0.00000 0.00000 -0.00097 -0.00097 -0.92085 D52 1.18869 0.00000 0.00000 -0.00093 -0.00093 1.18776 D53 -0.00135 0.00001 0.00000 0.00171 0.00171 0.00036 D54 -2.08966 0.00000 0.00000 0.00184 0.00184 -2.08782 D55 2.16448 0.00000 0.00000 0.00170 0.00170 2.16618 D56 -2.16696 0.00001 0.00000 0.00181 0.00181 -2.16516 D57 2.02791 0.00000 0.00000 0.00194 0.00194 2.02985 D58 -0.00114 0.00000 0.00000 0.00180 0.00180 0.00066 D59 2.08700 0.00000 0.00000 0.00176 0.00176 2.08876 D60 -0.00131 0.00000 0.00000 0.00189 0.00189 0.00058 D61 -2.03035 -0.00001 0.00000 0.00175 0.00175 -2.02861 D62 0.74021 0.00000 0.00000 0.00134 0.00134 0.74155 D63 -1.45816 0.00000 0.00000 0.00131 0.00131 -1.45685 D64 2.76467 0.00000 0.00000 0.00120 0.00120 2.76586 D65 1.83346 0.00000 0.00000 -0.00186 -0.00186 1.83160 D66 -0.06883 0.00000 0.00000 -0.00190 -0.00190 -0.07073 D67 -2.42279 0.00000 0.00000 -0.00179 -0.00179 -2.42458 D68 -1.61968 0.00001 0.00000 -0.00023 -0.00023 -1.61992 D69 -0.01716 0.00000 0.00000 0.00036 0.00036 -0.01680 D70 3.12147 0.00001 0.00000 0.00063 0.00063 3.12210 D71 0.01702 -0.00001 0.00000 -0.00012 -0.00012 0.01689 D72 -3.12233 0.00000 0.00000 -0.00008 -0.00008 -3.12240 D73 -0.00089 0.00000 0.00000 0.00122 0.00122 0.00034 D74 1.79082 0.00000 0.00000 0.00108 0.00108 1.79191 D75 -1.85353 0.00000 0.00000 0.00077 0.00077 -1.85275 D76 -1.79351 0.00000 0.00000 0.00124 0.00124 -1.79227 D77 -0.00180 0.00000 0.00000 0.00110 0.00110 -0.00070 D78 2.63704 0.00000 0.00000 0.00079 0.00079 2.63782 D79 1.85242 0.00000 0.00000 0.00083 0.00083 1.85325 D80 -2.63906 0.00000 0.00000 0.00069 0.00069 -2.63837 D81 -0.00022 0.00000 0.00000 0.00038 0.00038 0.00016 D82 1.93922 0.00000 0.00000 -0.00049 -0.00050 1.93872 D83 -1.20522 0.00000 0.00000 -0.00055 -0.00055 -1.20578 D84 -0.01033 0.00001 0.00000 -0.00017 -0.00017 -0.01050 D85 3.12842 0.00000 0.00000 -0.00023 -0.00023 3.12819 D86 -2.68131 0.00000 0.00000 -0.00055 -0.00055 -2.68187 D87 0.45743 0.00000 0.00000 -0.00061 -0.00061 0.45682 D88 -1.93798 -0.00001 0.00000 -0.00084 -0.00084 -1.93883 D89 1.20737 -0.00002 0.00000 -0.00118 -0.00118 1.20619 D90 1.55982 0.00001 0.00000 0.00142 0.00142 1.56124 D91 0.01070 0.00000 0.00000 -0.00047 -0.00047 0.01023 D92 -3.12714 -0.00001 0.00000 -0.00080 -0.00080 -3.12794 D93 -2.05082 0.00001 0.00000 0.00112 0.00112 -2.04971 D94 2.68324 0.00000 0.00000 -0.00077 -0.00077 2.68247 D95 -0.45459 -0.00001 0.00000 -0.00111 -0.00111 -0.45570 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004148 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-1.045679D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631597 -4.552540 3.211053 2 6 0 -1.307096 -5.771946 3.242521 3 6 0 -2.620279 -5.809437 2.768036 4 6 0 -3.180185 -4.625296 2.289768 5 6 0 -2.813659 -3.327440 2.922652 6 6 0 -1.382801 -3.286681 3.440166 7 1 0 0.453160 -4.509188 3.401700 8 1 0 -0.774295 -6.704132 3.479241 9 1 0 -3.133601 -6.771457 2.626989 10 1 0 -4.137220 -4.640141 1.743118 11 1 0 -2.987110 -2.481307 2.203373 12 1 0 -1.396661 -3.101704 4.550964 13 1 0 -0.832732 -2.419491 2.983149 14 1 0 -3.522370 -3.161656 3.782002 15 8 0 -1.060997 -2.385148 0.233573 16 6 0 -1.866643 -4.579097 0.563334 17 6 0 -0.540780 -4.540881 1.041815 18 1 0 -2.378184 -5.455921 0.159293 19 1 0 0.154700 -5.382866 1.074055 20 6 0 -0.038886 -3.157293 0.822072 21 8 0 1.016869 -2.581300 1.030282 22 6 0 -2.182287 -3.218985 0.048280 23 8 0 -3.155651 -2.701520 -0.475638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394359 0.000000 3 C 2.393932 1.396780 0.000000 4 C 2.710970 2.393952 1.394426 0.000000 5 C 2.519016 2.889231 2.494315 1.489736 0.000000 6 C 1.489698 2.494261 2.889189 2.519106 1.522116 7 H 1.102236 2.172187 3.396794 3.801456 3.506868 8 H 2.172932 1.099493 2.171163 3.394806 3.983823 9 H 3.394812 2.171180 1.099489 2.172992 3.471459 10 H 3.801565 3.396880 2.172284 1.102254 2.205968 11 H 3.294521 3.838044 3.395564 2.154398 1.124006 12 H 2.117925 2.974934 3.465241 3.258112 2.170309 13 H 2.154599 3.395769 3.838403 3.294979 2.179933 14 H 3.258390 3.465846 2.975338 2.118040 1.126160 15 O 3.707743 4.537040 4.536586 3.706367 3.345278 16 C 2.921722 2.985636 2.634846 2.169816 2.833702 17 C 2.171169 2.635501 2.985530 2.920782 3.189979 18 H 3.630413 3.279237 2.643695 2.423235 3.515142 19 H 2.423730 2.643950 3.279031 3.629508 4.056260 20 C 2.829355 3.781975 4.181415 3.765225 3.484358 21 O 3.370310 4.524934 5.164253 4.835234 4.337135 22 C 3.766450 4.181715 3.781448 2.828035 2.944895 23 O 4.836198 5.164240 4.524068 3.368826 3.472335 6 7 8 9 10 6 C 0.000000 7 H 2.206072 0.000000 8 H 3.471423 2.516036 0.000000 9 H 3.983745 4.310788 2.509421 0.000000 10 H 3.506943 4.882585 4.310852 2.516145 0.000000 11 H 2.179929 4.169382 4.935244 4.313502 2.489006 12 H 1.126179 2.593001 3.809647 4.492853 4.214434 13 H 1.124037 2.489083 4.313661 4.935632 4.169965 14 H 2.170308 4.214891 4.493630 3.809968 2.592490 15 O 3.346425 4.103808 5.410192 5.409605 4.102057 16 C 3.190706 3.666428 3.769816 3.266542 2.559519 17 C 2.834449 2.560855 3.267297 3.769743 3.665523 18 H 4.057156 4.407496 3.892627 2.896690 2.503639 19 H 3.515165 2.504062 2.897188 3.892648 4.406798 20 C 2.945719 2.953676 4.492375 5.088926 4.454605 21 O 3.473257 3.107755 5.118927 6.110097 5.595677 22 C 3.485492 4.455966 5.089223 4.491636 2.951936 23 O 4.338079 5.596867 6.110059 5.117730 3.105577 11 12 13 14 15 11 H 0.000000 12 H 2.902689 0.000000 13 H 2.291989 1.800409 0.000000 14 H 1.800402 2.261313 2.902262 0.000000 15 O 2.756677 4.389303 2.759249 4.387786 0.000000 16 C 2.888926 4.278407 3.404170 3.887209 2.360343 17 C 3.402291 3.888172 2.890382 4.277938 2.360310 18 H 3.660243 5.078631 4.425211 4.438111 3.342177 19 H 4.423276 4.438391 3.660773 5.078148 3.342251 20 C 3.325202 3.968787 2.417601 4.571199 1.409699 21 O 4.173486 4.300133 2.694605 5.339800 2.233999 22 C 2.415850 4.572212 3.327754 3.967340 1.409577 23 O 2.693324 5.340498 4.175967 4.298104 2.233975 16 17 18 19 20 16 C 0.000000 17 C 1.410078 0.000000 18 H 1.092586 2.234323 0.000000 19 H 2.234437 1.092553 2.693999 0.000000 20 C 2.330058 1.488119 3.345936 2.248143 0.000000 21 O 3.538909 2.503270 4.533041 2.931557 1.220548 22 C 1.488226 2.330036 2.248240 3.346058 2.279634 23 O 2.503257 3.538850 2.931607 4.533165 3.406759 21 22 23 21 O 0.000000 22 C 3.406695 0.000000 23 O 4.437586 1.220531 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371634 -1.355281 0.134118 2 6 0 -2.307000 -0.697485 -0.663775 3 6 0 -2.306135 0.699294 -0.663592 4 6 0 -1.369635 1.355688 0.134242 5 6 0 -0.965494 0.760852 1.438907 6 6 0 -0.966877 -0.761264 1.438923 7 1 0 -1.213236 -2.441128 0.030335 8 1 0 -2.915580 -1.253319 -1.391486 9 1 0 -2.914172 1.256101 -1.391007 10 1 0 -1.210174 2.441456 0.031073 11 1 0 0.045593 1.144882 1.744869 12 1 0 -1.694674 -1.130187 2.215124 13 1 0 0.043345 -1.147106 1.745575 14 1 0 -1.692154 1.131125 2.215503 15 8 0 2.076854 -0.000463 0.274688 16 6 0 0.292362 0.705121 -1.099706 17 6 0 0.292149 -0.704957 -1.099932 18 1 0 -0.065463 1.347161 -1.908093 19 1 0 -0.066359 -1.346837 -1.908099 20 6 0 1.424821 -1.140119 -0.238429 21 8 0 1.885860 -2.219207 0.097353 22 6 0 1.425428 1.139515 -0.238149 23 8 0 1.886657 2.218379 0.098029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200474 0.8808011 0.6753882 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5550109007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000375 0.000027 0.000369 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197197257E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 0.000004230 -0.000046415 -0.000014164 2 6 0.000009464 0.000016444 -0.000014321 3 6 -0.000009242 0.000027303 -0.000014258 4 6 -0.000022880 -0.000063114 0.000040321 5 6 0.000023989 0.000027746 0.000014085 6 6 -0.000027538 0.000036976 -0.000006906 7 1 0.000002662 0.000004294 -0.000004168 8 1 -0.000004365 0.000002156 -0.000002130 9 1 0.000004729 0.000002867 -0.000001015 10 1 -0.000004506 -0.000008456 0.000001673 11 1 0.000006079 0.000013671 0.000000408 12 1 -0.000009662 0.000005810 -0.000000789 13 1 0.000000655 -0.000029835 -0.000019867 14 1 0.000006180 0.000001763 0.000009345 15 8 0.000041153 0.000002413 -0.000011555 16 6 0.000030884 -0.000008015 -0.000033288 17 6 0.000006974 -0.000008355 0.000038533 18 1 -0.000002179 -0.000003637 -0.000002175 19 1 -0.000002123 -0.000010851 0.000002047 20 6 0.000014400 0.000042172 -0.000010189 21 8 -0.000044550 -0.000010562 0.000015205 22 6 -0.000017056 -0.000005203 0.000016051 23 8 -0.000007297 0.000010830 -0.000002844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063114 RMS 0.000019659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040926 RMS 0.000008856 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 26 29 30 31 32 33 35 37 38 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07014 0.00139 0.00414 0.00930 0.01137 Eigenvalues --- 0.01422 0.01834 0.01960 0.02444 0.02526 Eigenvalues --- 0.03022 0.03156 0.03465 0.03660 0.03960 Eigenvalues --- 0.04162 0.04470 0.05191 0.05647 0.06313 Eigenvalues --- 0.06460 0.06905 0.07435 0.07568 0.07773 Eigenvalues --- 0.08597 0.08971 0.09922 0.10638 0.12104 Eigenvalues --- 0.12957 0.14114 0.15700 0.16000 0.17006 Eigenvalues --- 0.18674 0.18791 0.21177 0.22928 0.25051 Eigenvalues --- 0.27124 0.28616 0.28960 0.31277 0.31309 Eigenvalues --- 0.31420 0.31659 0.32487 0.32887 0.32929 Eigenvalues --- 0.33059 0.33071 0.34126 0.34228 0.35773 Eigenvalues --- 0.37171 0.42946 0.46894 0.50211 0.54956 Eigenvalues --- 0.62259 0.99167 1.017551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R17 D94 R1 1 0.49418 0.46234 0.22905 0.15777 -0.15764 D87 D95 D7 D1 D86 1 -0.15439 0.14915 0.14604 -0.14548 -0.14389 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 -0.15764 0.00001 -0.07014 2 R2 0.01291 -0.02041 0.00000 0.00139 3 R3 0.00795 -0.00417 0.00000 0.00414 4 R4 -0.19461 0.49418 0.00000 0.00930 5 R5 -0.03703 0.08812 0.00000 0.01137 6 R6 -0.00307 -0.00364 -0.00001 0.01422 7 R7 0.06174 -0.12536 0.00000 0.01834 8 R8 -0.00307 -0.00092 0.00000 0.01960 9 R9 0.02377 -0.01001 0.00000 0.02444 10 R10 0.00792 0.00197 0.00000 0.02526 11 R11 -0.19621 0.46234 -0.00001 0.03022 12 R12 0.00333 0.02575 0.00000 0.03156 13 R13 -0.00154 -0.00237 -0.00001 0.03465 14 R14 -0.00332 0.00508 0.00000 0.03660 15 R15 -0.00287 0.01225 0.00001 0.03960 16 R16 -0.00996 -0.01810 0.00000 0.04162 17 R17 0.41407 0.22905 0.00000 0.04470 18 R18 -0.00496 0.00725 0.00000 0.05191 19 R19 -0.00144 0.02709 0.00001 0.05647 20 R20 0.06588 -0.13699 0.00000 0.06313 21 R21 0.01393 -0.01262 0.00000 0.06460 22 R22 0.01244 0.03638 -0.00001 0.06905 23 R23 0.01393 -0.00990 0.00001 0.07435 24 R24 0.01797 0.01059 -0.00001 0.07568 25 R25 0.00043 0.02118 0.00000 0.07773 26 R26 0.00041 0.01254 -0.00003 0.08597 27 A1 -0.05191 0.03033 0.00000 0.08971 28 A2 -0.00905 0.00909 0.00000 0.09922 29 A3 0.08037 -0.09224 0.00000 0.10638 30 A4 -0.00265 0.02685 0.00000 0.12104 31 A5 0.06250 -0.03973 0.00001 0.12957 32 A6 0.01758 -0.03580 0.00002 0.14114 33 A7 -0.01657 0.03533 0.00000 0.15700 34 A8 -0.00908 -0.00828 0.00000 0.16000 35 A9 0.03152 -0.02500 0.00000 0.17006 36 A10 -0.01824 0.02256 0.00001 0.18674 37 A11 0.02946 -0.02638 -0.00002 0.18791 38 A12 -0.00707 0.00280 0.00004 0.21177 39 A13 -0.04730 0.01683 0.00000 0.22928 40 A14 -0.01767 0.00795 0.00002 0.25051 41 A15 0.08896 -0.06710 -0.00001 0.27124 42 A16 -0.00374 0.02664 0.00002 0.28616 43 A17 0.04860 -0.01696 -0.00001 0.28960 44 A18 0.03518 -0.04618 0.00002 0.31277 45 A19 -0.01795 0.00920 -0.00002 0.31309 46 A20 -0.00481 0.00429 -0.00001 0.31420 47 A21 0.01026 -0.00617 -0.00002 0.31659 48 A22 0.00591 0.00553 -0.00003 0.32487 49 A23 0.00318 -0.00920 0.00001 0.32887 50 A24 0.00510 -0.00513 0.00003 0.32929 51 A25 -0.01164 0.02013 0.00000 0.33059 52 A26 -0.00065 -0.02298 0.00000 0.33071 53 A27 -0.01051 0.01238 0.00000 0.34126 54 A28 0.00344 -0.01940 -0.00001 0.34228 55 A29 0.01404 0.01149 0.00004 0.35773 56 A30 0.00625 -0.00462 0.00002 0.37171 57 A31 -0.05789 0.02477 0.00002 0.42946 58 A32 0.00531 -0.00734 0.00001 0.46894 59 A33 -0.00035 -0.02455 0.00001 0.50211 60 A34 0.09041 -0.06709 -0.00002 0.54956 61 A35 0.09766 -0.03209 0.00000 0.62259 62 A36 -0.05498 0.03337 0.00003 0.99167 63 A37 -0.00810 0.01968 -0.00003 1.01755 64 A38 -0.03275 0.01097 0.000001000.00000 65 A39 -0.00149 0.00913 0.000001000.00000 66 A40 0.08494 -0.08986 0.000001000.00000 67 A41 0.10882 -0.05405 0.000001000.00000 68 A42 -0.05131 0.03071 0.000001000.00000 69 A43 -0.01853 0.03220 0.000001000.00000 70 A44 -0.02698 0.00618 0.000001000.00000 71 A45 0.09575 -0.02158 0.000001000.00000 72 A46 -0.11555 0.01786 0.000001000.00000 73 A47 0.04577 -0.00734 0.000001000.00000 74 A48 0.01327 -0.01797 0.000001000.00000 75 A49 -0.00743 -0.00178 0.000001000.00000 76 A50 -0.00587 0.01977 0.000001000.00000 77 A51 0.00834 -0.02709 0.000001000.00000 78 A52 -0.00324 0.01858 0.000001000.00000 79 A53 -0.00513 0.00848 0.000001000.00000 80 D1 0.14154 -0.14548 0.000001000.00000 81 D2 0.18377 -0.13418 0.000001000.00000 82 D3 -0.03784 0.04683 0.000001000.00000 83 D4 0.00439 0.05814 0.000001000.00000 84 D5 0.03014 -0.04967 0.000001000.00000 85 D6 0.07237 -0.03836 0.000001000.00000 86 D7 -0.16535 0.14604 0.000001000.00000 87 D8 -0.16871 0.11831 0.000001000.00000 88 D9 -0.16712 0.10648 0.000001000.00000 89 D10 0.00679 -0.03360 0.000001000.00000 90 D11 0.00343 -0.06134 0.000001000.00000 91 D12 0.00502 -0.07316 0.000001000.00000 92 D13 -0.04636 0.02111 0.000001000.00000 93 D14 -0.04972 -0.00663 0.000001000.00000 94 D15 -0.04813 -0.01845 0.000001000.00000 95 D16 -0.01754 0.01252 0.000001000.00000 96 D17 0.00461 0.01263 0.000001000.00000 97 D18 0.00565 0.02866 0.000001000.00000 98 D19 0.00746 0.00881 0.000001000.00000 99 D20 0.02961 0.00892 0.000001000.00000 100 D21 0.03065 0.02494 0.000001000.00000 101 D22 -0.00958 -0.00006 0.000001000.00000 102 D23 0.01257 0.00005 0.000001000.00000 103 D24 0.01361 0.01607 0.000001000.00000 104 D25 0.02359 0.01960 0.000001000.00000 105 D26 0.05032 0.01321 0.000001000.00000 106 D27 -0.01441 0.00668 0.000001000.00000 107 D28 0.01232 0.00029 0.000001000.00000 108 D29 -0.16014 0.10434 0.000001000.00000 109 D30 0.03343 -0.04596 0.000001000.00000 110 D31 -0.05902 0.04762 0.000001000.00000 111 D32 -0.19065 0.11368 0.000001000.00000 112 D33 0.00292 -0.03661 0.000001000.00000 113 D34 -0.08953 0.05696 0.000001000.00000 114 D35 0.12359 -0.10192 0.000001000.00000 115 D36 0.11441 -0.08454 0.000001000.00000 116 D37 0.12366 -0.09182 0.000001000.00000 117 D38 -0.06388 0.03753 0.000001000.00000 118 D39 -0.07306 0.05491 0.000001000.00000 119 D40 -0.06381 0.04762 0.000001000.00000 120 D41 0.00166 -0.01687 0.000001000.00000 121 D42 -0.00751 0.00051 0.000001000.00000 122 D43 0.00174 -0.00677 0.000001000.00000 123 D44 0.01118 0.00839 0.000001000.00000 124 D45 -0.01243 0.01207 0.000001000.00000 125 D46 -0.01925 0.00732 0.000001000.00000 126 D47 -0.00922 0.00756 0.000001000.00000 127 D48 -0.03284 0.01123 0.000001000.00000 128 D49 -0.03965 0.00648 0.000001000.00000 129 D50 0.00800 0.01895 0.000001000.00000 130 D51 -0.01561 0.02263 0.000001000.00000 131 D52 -0.02242 0.01787 0.000001000.00000 132 D53 0.03377 -0.02411 0.000001000.00000 133 D54 0.03973 0.00555 0.000001000.00000 134 D55 0.02224 0.01582 0.000001000.00000 135 D56 0.04871 -0.04077 0.000001000.00000 136 D57 0.05468 -0.01111 0.000001000.00000 137 D58 0.03718 -0.00084 0.000001000.00000 138 D59 0.03737 -0.03241 0.000001000.00000 139 D60 0.04333 -0.00274 0.000001000.00000 140 D61 0.02584 0.00753 0.000001000.00000 141 D62 0.00185 0.05206 0.000001000.00000 142 D63 0.01425 0.00902 0.000001000.00000 143 D64 -0.00077 0.02865 0.000001000.00000 144 D65 -0.03581 0.01018 0.000001000.00000 145 D66 -0.05448 0.02923 0.000001000.00000 146 D67 -0.04800 0.00935 0.000001000.00000 147 D68 0.10320 -0.03920 0.000001000.00000 148 D69 0.01363 -0.02736 0.000001000.00000 149 D70 0.00483 -0.02050 0.000001000.00000 150 D71 -0.01551 0.02569 0.000001000.00000 151 D72 -0.00405 0.03398 0.000001000.00000 152 D73 0.00483 -0.00827 0.000001000.00000 153 D74 0.09151 -0.10524 0.000001000.00000 154 D75 -0.10931 0.03543 0.000001000.00000 155 D76 -0.08822 0.08461 0.000001000.00000 156 D77 -0.00154 -0.01236 0.000001000.00000 157 D78 -0.20236 0.12831 0.000001000.00000 158 D79 0.11121 -0.04624 0.000001000.00000 159 D80 0.19789 -0.14321 0.000001000.00000 160 D81 -0.00293 -0.00254 0.000001000.00000 161 D82 0.04735 -0.04771 0.000001000.00000 162 D83 0.03284 -0.05821 0.000001000.00000 163 D84 0.01154 -0.01424 0.000001000.00000 164 D85 -0.00297 -0.02474 0.000001000.00000 165 D86 0.20587 -0.14389 0.000001000.00000 166 D87 0.19136 -0.15439 0.000001000.00000 167 D88 -0.04240 0.02035 0.000001000.00000 168 D89 -0.03126 0.01174 0.000001000.00000 169 D90 0.05544 0.00135 0.000001000.00000 170 D91 -0.00655 0.01866 0.000001000.00000 171 D92 0.00459 0.01004 0.000001000.00000 172 D93 -0.14050 0.14046 0.000001000.00000 173 D94 -0.20250 0.15777 0.000001000.00000 174 D95 -0.19135 0.14915 0.000001000.00000 RFO step: Lambda0=2.115692885D-09 Lambda=-6.80867545D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010447 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 2.63496 -0.00002 0.00000 -0.00001 -0.00001 2.63495 R2 2.81512 0.00003 0.00000 0.00010 0.00010 2.81522 R3 2.08292 0.00000 0.00000 0.00001 0.00001 2.08293 R4 4.10292 -0.00002 0.00000 -0.00035 -0.00035 4.10257 R5 2.63953 0.00000 0.00000 -0.00005 -0.00005 2.63949 R6 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R7 2.63508 -0.00003 0.00000 -0.00005 -0.00005 2.63503 R8 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R9 2.81519 0.00004 0.00000 0.00013 0.00013 2.81532 R10 2.08296 0.00000 0.00000 0.00001 0.00001 2.08297 R11 4.10036 0.00003 0.00000 0.00022 0.00022 4.10058 R12 2.87638 -0.00003 0.00000 -0.00011 -0.00011 2.87628 R13 2.12406 0.00001 0.00000 0.00003 0.00003 2.12409 R14 2.12813 0.00000 0.00000 0.00001 0.00001 2.12814 R15 2.12817 0.00000 0.00000 -0.00001 -0.00001 2.12816 R16 2.12412 -0.00002 0.00000 -0.00004 -0.00004 2.12409 R17 4.56860 -0.00002 0.00000 -0.00002 -0.00002 4.56859 R18 2.66395 -0.00002 0.00000 -0.00005 -0.00005 2.66390 R19 2.66371 0.00002 0.00000 0.00004 0.00004 2.66375 R20 2.66466 0.00000 0.00000 0.00006 0.00006 2.66472 R21 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R22 2.81234 0.00001 0.00000 0.00003 0.00003 2.81236 R23 2.06463 0.00001 0.00000 0.00003 0.00003 2.06465 R24 2.81214 0.00002 0.00000 0.00005 0.00005 2.81218 R25 2.30650 -0.00004 0.00000 -0.00004 -0.00004 2.30646 R26 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 A1 2.08905 0.00000 0.00000 -0.00001 -0.00001 2.08903 A2 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A3 1.61832 0.00000 0.00000 -0.00001 -0.00001 1.61831 A4 2.02222 0.00000 0.00000 -0.00003 -0.00003 2.02219 A5 1.74182 0.00000 0.00000 0.00012 0.00012 1.74194 A6 1.70261 -0.00001 0.00000 -0.00003 -0.00003 1.70258 A7 2.06152 0.00000 0.00000 -0.00001 -0.00001 2.06151 A8 2.10779 0.00000 0.00000 0.00002 0.00002 2.10780 A9 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10128 A10 2.06147 0.00000 0.00000 0.00001 0.00001 2.06148 A11 2.10133 0.00000 0.00000 -0.00001 -0.00001 2.10132 A12 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A13 2.08900 0.00000 0.00000 0.00004 0.00004 2.08904 A14 2.10284 0.00000 0.00000 -0.00004 -0.00004 2.10280 A15 1.61872 -0.00001 0.00000 -0.00005 -0.00005 1.61867 A16 2.02199 0.00000 0.00000 0.00004 0.00004 2.02204 A17 1.74216 -0.00001 0.00000 -0.00007 -0.00007 1.74210 A18 1.70248 0.00001 0.00000 -0.00001 -0.00001 1.70247 A19 1.98128 -0.00001 0.00000 -0.00004 -0.00004 1.98124 A20 1.92410 0.00001 0.00000 0.00008 0.00008 1.92418 A21 1.87297 0.00001 0.00000 0.00009 0.00009 1.87306 A22 1.92035 0.00000 0.00000 -0.00006 -0.00006 1.92029 A23 1.90519 -0.00001 0.00000 -0.00008 -0.00008 1.90511 A24 1.85499 0.00000 0.00000 0.00001 0.00001 1.85500 A25 1.98121 0.00000 0.00000 0.00002 0.00002 1.98123 A26 1.87284 0.00001 0.00000 0.00004 0.00004 1.87289 A27 1.92439 -0.00001 0.00000 0.00002 0.00002 1.92440 A28 1.90517 -0.00001 0.00000 -0.00006 -0.00006 1.90511 A29 1.92032 0.00000 0.00000 -0.00007 -0.00007 1.92025 A30 1.85494 0.00000 0.00000 0.00006 0.00006 1.85500 A31 1.86365 0.00001 0.00000 -0.00003 -0.00003 1.86362 A32 1.88350 0.00000 0.00000 -0.00001 -0.00001 1.88348 A33 1.87528 -0.00001 0.00000 -0.00004 -0.00004 1.87524 A34 1.56452 0.00000 0.00000 -0.00007 -0.00007 1.56444 A35 1.73800 0.00000 0.00000 -0.00001 -0.00001 1.73799 A36 2.19872 0.00000 0.00000 0.00002 0.00002 2.19874 A37 1.86721 0.00000 0.00000 -0.00001 -0.00001 1.86720 A38 2.10151 0.00000 0.00000 0.00005 0.00005 2.10157 A39 1.87502 0.00000 0.00000 0.00002 0.00002 1.87504 A40 1.56380 0.00000 0.00000 0.00013 0.00013 1.56393 A41 1.73821 0.00000 0.00000 -0.00008 -0.00008 1.73814 A42 2.19898 0.00000 0.00000 -0.00004 -0.00004 2.19894 A43 1.86734 0.00000 0.00000 -0.00003 -0.00003 1.86731 A44 2.10156 0.00001 0.00000 0.00003 0.00003 2.10159 A45 1.53872 0.00000 0.00000 -0.00006 -0.00006 1.53866 A46 1.61181 0.00000 0.00000 0.00004 0.00004 1.61185 A47 1.55832 -0.00001 0.00000 -0.00005 -0.00005 1.55827 A48 1.90326 0.00001 0.00000 0.00005 0.00005 1.90330 A49 2.02627 -0.00001 0.00000 -0.00002 -0.00002 2.02625 A50 2.35365 0.00000 0.00000 -0.00002 -0.00002 2.35363 A51 1.90331 0.00000 0.00000 0.00002 0.00002 1.90332 A52 2.02641 -0.00001 0.00000 -0.00005 -0.00005 2.02637 A53 2.35346 0.00001 0.00000 0.00003 0.00003 2.35349 D1 0.59971 -0.00001 0.00000 0.00002 0.00002 0.59972 D2 -2.71099 0.00000 0.00000 0.00000 0.00000 -2.71099 D3 -2.94872 0.00000 0.00000 -0.00007 -0.00007 -2.94879 D4 0.02376 0.00000 0.00000 -0.00009 -0.00009 0.02367 D5 -1.19625 -0.00001 0.00000 -0.00012 -0.00012 -1.19636 D6 1.77624 -0.00001 0.00000 -0.00013 -0.00013 1.77611 D7 -0.57422 0.00001 0.00000 -0.00006 -0.00006 -0.57429 D8 1.53228 0.00000 0.00000 -0.00010 -0.00010 1.53218 D9 -2.73783 0.00000 0.00000 0.00001 0.00001 -2.73783 D10 2.95606 0.00000 0.00000 0.00001 0.00001 2.95607 D11 -1.22062 0.00000 0.00000 -0.00002 -0.00002 -1.22064 D12 0.79245 0.00000 0.00000 0.00008 0.00008 0.79253 D13 1.15117 0.00001 0.00000 0.00000 0.00000 1.15117 D14 -3.02551 0.00000 0.00000 -0.00004 -0.00004 -3.02555 D15 -1.01244 0.00000 0.00000 0.00007 0.00007 -1.01237 D16 1.03590 0.00000 0.00000 0.00013 0.00013 1.03603 D17 -1.19573 0.00000 0.00000 0.00011 0.00011 -1.19561 D18 2.97892 -0.00001 0.00000 0.00007 0.00007 2.97898 D19 -1.07180 0.00000 0.00000 0.00012 0.00012 -1.07167 D20 2.97976 0.00000 0.00000 0.00011 0.00011 2.97987 D21 0.87122 0.00000 0.00000 0.00006 0.00006 0.87128 D22 -3.13129 0.00000 0.00000 0.00013 0.00013 -3.13116 D23 0.92026 0.00000 0.00000 0.00012 0.00012 0.92038 D24 -1.18828 0.00000 0.00000 0.00007 0.00007 -1.18820 D25 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D26 2.97336 0.00000 0.00000 -0.00002 -0.00002 2.97334 D27 -2.97283 0.00000 0.00000 0.00000 0.00000 -2.97283 D28 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D29 -0.59995 0.00001 0.00000 0.00004 0.00004 -0.59991 D30 2.94920 0.00000 0.00000 -0.00010 -0.00010 2.94910 D31 1.19663 0.00000 0.00000 -0.00006 -0.00006 1.19658 D32 2.71084 0.00001 0.00000 0.00005 0.00005 2.71089 D33 -0.02319 0.00000 0.00000 -0.00009 -0.00009 -0.02328 D34 -1.77576 0.00000 0.00000 -0.00005 -0.00005 -1.77581 D35 0.57377 -0.00001 0.00000 -0.00009 -0.00009 0.57367 D36 2.73724 -0.00001 0.00000 -0.00014 -0.00014 2.73711 D37 -1.53289 0.00000 0.00000 -0.00003 -0.00003 -1.53292 D38 -2.95715 0.00000 0.00000 0.00002 0.00002 -2.95713 D39 -0.79367 0.00000 0.00000 -0.00002 -0.00002 -0.79369 D40 1.21938 0.00000 0.00000 0.00009 0.00009 1.21946 D41 -1.15229 0.00000 0.00000 -0.00001 -0.00001 -1.15230 D42 1.01118 0.00000 0.00000 -0.00005 -0.00005 1.01113 D43 3.02423 0.00001 0.00000 0.00005 0.00005 3.02429 D44 -1.03646 0.00000 0.00000 0.00010 0.00010 -1.03636 D45 1.19523 0.00000 0.00000 0.00009 0.00009 1.19533 D46 -2.97934 0.00000 0.00000 0.00013 0.00013 -2.97921 D47 1.07133 0.00000 0.00000 0.00013 0.00013 1.07146 D48 -2.98016 0.00000 0.00000 0.00011 0.00011 -2.98004 D49 -0.87154 0.00000 0.00000 0.00015 0.00015 -0.87139 D50 3.13064 0.00000 0.00000 0.00016 0.00016 3.13079 D51 -0.92085 0.00000 0.00000 0.00014 0.00014 -0.92071 D52 1.18776 0.00001 0.00000 0.00018 0.00018 1.18795 D53 0.00036 0.00000 0.00000 0.00010 0.00010 0.00046 D54 -2.08782 0.00000 0.00000 0.00008 0.00008 -2.08774 D55 2.16618 0.00000 0.00000 0.00008 0.00008 2.16626 D56 -2.16516 0.00000 0.00000 0.00007 0.00007 -2.16508 D57 2.02985 -0.00001 0.00000 0.00005 0.00005 2.02990 D58 0.00066 -0.00001 0.00000 0.00005 0.00005 0.00071 D59 2.08876 0.00000 0.00000 0.00014 0.00014 2.08890 D60 0.00058 0.00000 0.00000 0.00011 0.00011 0.00069 D61 -2.02861 0.00000 0.00000 0.00012 0.00012 -2.02849 D62 0.74155 -0.00001 0.00000 -0.00024 -0.00024 0.74131 D63 -1.45685 -0.00001 0.00000 -0.00022 -0.00022 -1.45706 D64 2.76586 0.00000 0.00000 -0.00014 -0.00014 2.76572 D65 1.83160 0.00000 0.00000 0.00024 0.00024 1.83183 D66 -0.07073 -0.00001 0.00000 0.00019 0.00019 -0.07054 D67 -2.42458 0.00000 0.00000 0.00022 0.00022 -2.42436 D68 -1.61992 0.00001 0.00000 0.00018 0.00018 -1.61974 D69 -0.01680 0.00001 0.00000 0.00020 0.00020 -0.01659 D70 3.12210 0.00001 0.00000 0.00027 0.00027 3.12236 D71 0.01689 -0.00001 0.00000 -0.00025 -0.00025 0.01664 D72 -3.12240 -0.00001 0.00000 -0.00009 -0.00009 -3.12250 D73 0.00034 0.00000 0.00000 -0.00013 -0.00013 0.00020 D74 1.79191 0.00000 0.00000 0.00003 0.00003 1.79194 D75 -1.85275 0.00000 0.00000 -0.00004 -0.00004 -1.85279 D76 -1.79227 0.00000 0.00000 -0.00002 -0.00002 -1.79229 D77 -0.00070 0.00000 0.00000 0.00015 0.00015 -0.00055 D78 2.63782 0.00000 0.00000 0.00007 0.00007 2.63790 D79 1.85325 0.00000 0.00000 -0.00017 -0.00017 1.85308 D80 -2.63837 -0.00001 0.00000 0.00000 0.00000 -2.63837 D81 0.00016 0.00000 0.00000 -0.00007 -0.00007 0.00008 D82 1.93872 0.00000 0.00000 0.00015 0.00015 1.93888 D83 -1.20578 0.00000 0.00000 -0.00005 -0.00005 -1.20582 D84 -0.01050 0.00001 0.00000 0.00020 0.00020 -0.01029 D85 3.12819 0.00000 0.00000 0.00000 0.00000 3.12819 D86 -2.68187 0.00000 0.00000 0.00007 0.00007 -2.68179 D87 0.45682 0.00000 0.00000 -0.00012 -0.00012 0.45669 D88 -1.93883 0.00000 0.00000 -0.00006 -0.00006 -1.93888 D89 1.20619 -0.00001 0.00000 -0.00014 -0.00014 1.20605 D90 1.56124 0.00000 0.00000 -0.00013 -0.00013 1.56111 D91 0.01023 0.00000 0.00000 -0.00008 -0.00008 0.01015 D92 -3.12794 -0.00001 0.00000 -0.00016 -0.00016 -3.12810 D93 -2.04971 0.00000 0.00000 -0.00022 -0.00022 -2.04992 D94 2.68247 0.00000 0.00000 -0.00017 -0.00017 2.68231 D95 -0.45570 -0.00001 0.00000 -0.00025 -0.00025 -0.45594 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-3.298589D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 1.3109 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4897 1.456 1.5355 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1022 1.1003 1.1182 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1712 1.6 1.5363 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3968 1.4495 1.344 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0995 1.0997 1.0932 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 1.3463 1.5045 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0995 1.0997 1.0932 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4897 1.4835 1.5352 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1023 1.1003 1.1181 -DE/DX = 0.0 ! ! R11 R(4,16) 2.1698 1.6 1.5362 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5221 1.5205 1.5253 -DE/DX = 0.0 ! ! R13 R(5,11) 1.124 1.1234 1.1206 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1262 1.1261 1.1192 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1262 1.1234 1.1191 -DE/DX = 0.0 ! ! R16 R(6,13) 1.124 1.1261 1.1208 -DE/DX = 0.0 ! ! R17 R(13,20) 2.4176 0.5038 2.5659 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4097 1.4092 1.3983 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4096 1.4092 1.3986 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 1.404 1.5494 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0926 1.0905 1.121 -DE/DX = 0.0 ! ! R22 R(16,22) 1.4882 1.4905 1.511 -DE/DX = 0.0 ! ! R23 R(17,19) 1.0926 1.0905 1.121 -DE/DX = 0.0 ! ! R24 R(17,20) 1.4881 1.4816 1.5108 -DE/DX = 0.0 ! ! R25 R(20,21) 1.2205 1.2165 1.2199 -DE/DX = 0.0 ! ! R26 R(22,23) 1.2205 1.2165 1.2199 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6935 127.1755 107.4659 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4816 118.8735 112.6302 -DE/DX = 0.0 ! ! A3 A(2,1,17) 92.723 78.1517 106.6893 -DE/DX = 0.0 ! ! A4 A(6,1,7) 115.8646 113.2009 110.8728 -DE/DX = 0.0 ! ! A5 A(6,1,17) 99.7989 82.0165 108.6553 -DE/DX = 0.0 ! ! A6 A(7,1,17) 97.5524 122.1513 110.3451 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1164 117.7031 114.2189 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.7673 124.5249 119.6751 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.3955 117.4854 126.1027 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.1134 120.6316 114.2433 -DE/DX = 0.0 ! ! A11 A(2,3,9) 120.3974 117.4854 126.1163 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.7676 121.8817 119.6356 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.6907 122.2511 107.5039 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.4837 121.774 112.6347 -DE/DX = 0.0 ! ! A15 A(3,4,16) 92.7458 73.0454 106.6261 -DE/DX = 0.0 ! ! A16 A(5,4,10) 115.8516 115.9657 110.8851 -DE/DX = 0.0 ! ! A17 A(5,4,16) 99.8186 90.7729 108.6212 -DE/DX = 0.0 ! ! A18 A(10,4,16) 97.5449 108.2063 110.3833 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.519 114.8928 110.0944 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.2428 109.4534 109.3164 -DE/DX = 0.0 ! ! A21 A(4,5,14) 107.3133 107.277 109.0446 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.0278 108.866 110.3795 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.1595 109.353 110.342 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.283 106.6839 107.613 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.5149 113.4232 110.0366 -DE/DX = 0.0 ! ! A26 A(1,6,12) 107.306 114.3427 109.0639 -DE/DX = 0.0 ! ! A27 A(1,6,13) 110.2593 103.7654 109.3614 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.1585 108.866 110.3617 -DE/DX = 0.0 ! ! A29 A(5,6,13) 110.0263 109.353 110.3764 -DE/DX = 0.0 ! ! A30 A(12,6,13) 106.2802 106.6839 107.5918 -DE/DX = 0.0 ! ! A31 A(6,13,20) 106.7795 109.2138 98.1965 -DE/DX = 0.0 ! ! A32 A(20,15,22) 107.9165 107.5091 109.6349 -DE/DX = 0.0 ! ! A33 A(4,16,17) 107.4457 111.8872 109.5915 -DE/DX = 0.0 ! ! A34 A(4,16,18) 89.6402 81.8065 109.688 -DE/DX = 0.0 ! ! A35 A(4,16,22) 99.5803 78.8321 113.2212 -DE/DX = 0.0 ! ! A36 A(17,16,18) 125.9774 130.6703 111.2667 -DE/DX = 0.0 ! ! A37 A(17,16,22) 106.9834 106.7738 104.1118 -DE/DX = 0.0 ! ! A38 A(18,16,22) 120.4079 122.5035 108.8748 -DE/DX = 0.0 ! ! A39 A(1,17,16) 107.4307 118.2524 109.5622 -DE/DX = 0.0 ! ! A40 A(1,17,19) 89.5993 78.3268 109.739 -DE/DX = 0.0 ! ! A41 A(1,17,20) 99.5922 76.2246 113.1851 -DE/DX = 0.0 ! ! A42 A(16,17,19) 125.9921 130.0799 111.2586 -DE/DX = 0.0 ! ! A43 A(16,17,20) 106.9907 107.2319 104.1053 -DE/DX = 0.0 ! ! A44 A(19,17,20) 120.4104 122.6561 108.9001 -DE/DX = 0.0 ! ! A45 A(13,20,15) 88.1622 47.9841 96.8866 -DE/DX = 0.0 ! ! A46 A(13,20,17) 92.3498 133.8559 79.9704 -DE/DX = 0.0 ! ! A47 A(13,20,21) 89.2851 80.7734 94.9924 -DE/DX = 0.0 ! ! A48 A(15,20,17) 109.0485 109.2891 111.0764 -DE/DX = 0.0 ! ! A49 A(15,20,21) 116.097 117.0389 115.7201 -DE/DX = 0.0 ! ! A50 A(17,20,21) 134.8542 133.6175 133.1968 -DE/DX = 0.0 ! ! A51 A(15,22,16) 109.0514 109.1375 111.0569 -DE/DX = 0.0 ! ! A52 A(15,22,23) 116.105 117.0389 115.692 -DE/DX = 0.0 ! ! A53 A(16,22,23) 134.8434 133.7629 133.2428 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.3608 10.9088 57.664 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -155.3285 -175.4093 -121.7146 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -168.9492 -179.7324 -179.9352 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 1.3616 -6.0505 0.6862 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -68.5398 -59.3847 -58.7219 -DE/DX = 0.0 ! ! D6 D(17,1,2,8) 101.7709 114.2972 121.8995 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -32.9006 5.7132 -55.0876 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 87.7932 131.3594 66.1026 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -156.8664 -112.8389 -176.486 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 169.3698 -164.1539 -178.5707 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -69.9364 -38.5078 -57.3804 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 45.404 77.2939 60.0309 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) 65.9573 74.2092 59.9988 -DE/DX = 0.0 ! ! D14 D(17,1,6,12) -173.3489 -160.1446 -178.8109 -DE/DX = 0.0 ! ! D15 D(17,1,6,13) -58.0084 -44.3429 -61.3996 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 59.3529 64.6232 55.8626 -DE/DX = 0.0 ! ! D17 D(2,1,17,19) -68.5102 -64.8222 -66.5704 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) 170.6794 167.0104 171.5554 -DE/DX = 0.0 ! ! D19 D(6,1,17,16) -61.4094 -66.1357 -59.7277 -DE/DX = 0.0 ! ! D20 D(6,1,17,19) 170.7275 164.4188 177.8393 -DE/DX = 0.0 ! ! D21 D(6,1,17,20) 49.9172 36.2514 55.9651 -DE/DX = 0.0 ! ! D22 D(7,1,17,16) -179.4098 -178.5757 178.5191 -DE/DX = 0.0 ! ! D23 D(7,1,17,19) 52.7271 51.9788 56.0862 -DE/DX = 0.0 ! ! D24 D(7,1,17,20) -68.0832 -76.1886 -65.7881 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0179 -13.7702 -0.1012 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 170.3608 166.6385 -179.2981 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -170.3304 172.0959 179.2306 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.0126 -7.4954 0.0337 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -34.3744 -0.7432 -57.4792 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 168.9769 -179.5946 -179.9248 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) 68.5621 79.1381 58.8543 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) 155.3199 178.8298 121.7744 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -1.3288 -0.0216 -0.6712 -DE/DX = 0.0 ! ! D34 D(9,3,4,16) -101.7435 -101.2889 -121.8921 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 32.8744 17.1597 54.9693 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 156.8325 139.9765 176.3795 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -87.8282 -104.6375 -66.2205 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -169.4322 -163.9264 178.491 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -45.4742 -41.1097 -60.0989 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 69.8651 74.2764 57.3012 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) -66.0216 -53.1868 -60.0456 -DE/DX = 0.0 ! ! D42 D(16,4,5,11) 57.9364 69.6299 61.3645 -DE/DX = 0.0 ! ! D43 D(16,4,5,14) 173.2757 -174.984 178.7645 -DE/DX = 0.0 ! ! D44 D(3,4,16,17) -59.3851 -62.3722 -55.8753 -DE/DX = 0.0 ! ! D45 D(3,4,16,18) 68.4819 68.2998 66.5537 -DE/DX = 0.0 ! ! D46 D(3,4,16,22) -170.7035 -166.1232 -171.6169 -DE/DX = 0.0 ! ! D47 D(5,4,16,17) 61.3827 61.257 59.7097 -DE/DX = 0.0 ! ! D48 D(5,4,16,18) -170.7504 -168.071 -177.8613 -DE/DX = 0.0 ! ! D49 D(5,4,16,22) -49.9358 -42.494 -56.0319 -DE/DX = 0.0 ! ! D50 D(10,4,16,17) 179.3722 178.9923 -178.52 -DE/DX = 0.0 ! ! D51 D(10,4,16,18) -52.7608 -50.3358 -56.091 -DE/DX = 0.0 ! ! D52 D(10,4,16,22) 68.0538 75.2413 65.7384 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0205 -18.8386 0.0445 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -119.6235 -147.356 -120.3657 -DE/DX = 0.0 ! ! D55 D(4,5,6,13) 124.1128 96.4392 120.8347 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -124.0543 -141.9699 -120.7293 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 116.3017 89.5127 118.8605 -DE/DX = 0.0 ! ! D58 D(11,5,6,13) 0.038 -26.6921 0.061 -DE/DX = 0.0 ! ! D59 D(14,5,6,1) 119.6771 101.8253 120.4554 -DE/DX = 0.0 ! ! D60 D(14,5,6,12) 0.0331 -26.6921 0.0452 -DE/DX = 0.0 ! ! D61 D(14,5,6,13) -116.2306 -142.897 -118.7544 -DE/DX = 0.0 ! ! D62 D(1,6,13,20) 42.4876 17.38 34.545 -DE/DX = 0.0 ! ! D63 D(5,6,13,20) -83.4712 -103.9409 -86.6477 -DE/DX = 0.0 ! ! D64 D(12,6,13,20) 158.4724 138.475 152.8784 -DE/DX = 0.0 ! ! D65 D(6,13,20,15) 104.9429 110.9512 103.9928 -DE/DX = 0.0 ! ! D66 D(6,13,20,17) -4.0527 35.3711 -6.2798 -DE/DX = 0.0 ! ! D67 D(6,13,20,21) -138.9179 -109.0318 -139.3056 -DE/DX = 0.0 ! ! D68 D(22,15,20,13) -92.8144 -134.5709 -80.6166 -DE/DX = 0.0 ! ! D69 D(22,15,20,17) -0.9623 -2.2941 1.2515 -DE/DX = 0.0 ! ! D70 D(22,15,20,21) 178.8829 -179.9751 -179.5609 -DE/DX = 0.0 ! ! D71 D(20,15,22,16) 0.968 2.4672 -1.2034 -DE/DX = 0.0 ! ! D72 D(20,15,22,23) -178.9005 -179.9751 179.7043 -DE/DX = 0.0 ! ! D73 D(4,16,17,1) 0.0193 -0.8369 0.0068 -DE/DX = 0.0 ! ! D74 D(4,16,17,19) 102.6687 97.9056 121.5298 -DE/DX = 0.0 ! ! D75 D(4,16,17,20) -106.155 -84.1553 -121.3321 -DE/DX = 0.0 ! ! D76 D(18,16,17,1) -102.6895 -99.0405 -121.4771 -DE/DX = 0.0 ! ! D77 D(18,16,17,19) -0.0401 -0.2981 0.0458 -DE/DX = 0.0 ! ! D78 D(18,16,17,20) 151.1362 177.641 117.1839 -DE/DX = 0.0 ! ! D79 D(22,16,17,1) 106.1833 83.6017 121.407 -DE/DX = 0.0 ! ! D80 D(22,16,17,19) -151.1672 -177.6559 -117.0701 -DE/DX = 0.0 ! ! D81 D(22,16,17,20) 0.0091 0.2832 0.0681 -DE/DX = 0.0 ! ! D82 D(4,16,22,15) 111.0805 108.0057 119.6225 -DE/DX = 0.0 ! ! D83 D(4,16,22,23) -69.086 -68.9817 -61.5004 -DE/DX = 0.0 ! ! D84 D(17,16,22,15) -0.6015 -1.7101 0.6699 -DE/DX = 0.0 ! ! D85 D(17,16,22,23) 179.232 -178.6975 179.547 -DE/DX = 0.0 ! ! D86 D(18,16,22,15) -153.6597 -179.334 -118.0939 -DE/DX = 0.0 ! ! D87 D(18,16,22,23) 26.1738 3.6785 60.7832 -DE/DX = 0.0 ! ! D88 D(1,17,20,15) -111.0865 -114.505 -119.6826 -DE/DX = 0.0 ! ! D89 D(1,17,20,21) 69.1096 62.6415 61.3214 -DE/DX = 0.0 ! ! D90 D(16,17,20,13) 89.4522 50.9035 92.7853 -DE/DX = 0.0 ! ! D91 D(16,17,20,15) 0.586 1.2317 -0.7885 -DE/DX = 0.0 ! ! D92 D(16,17,20,21) -179.2178 178.3783 -179.7845 -DE/DX = 0.0 ! ! D93 D(19,17,20,13) -117.4396 -130.9695 -148.4517 -DE/DX = 0.0 ! ! D94 D(19,17,20,15) 153.6943 179.3588 117.9745 -DE/DX = 0.0 ! ! D95 D(19,17,20,21) -26.1096 -3.4947 -61.0215 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631597 -4.552540 3.211053 2 6 0 -1.307096 -5.771946 3.242521 3 6 0 -2.620279 -5.809437 2.768036 4 6 0 -3.180185 -4.625296 2.289768 5 6 0 -2.813659 -3.327440 2.922652 6 6 0 -1.382801 -3.286681 3.440166 7 1 0 0.453160 -4.509188 3.401700 8 1 0 -0.774295 -6.704132 3.479241 9 1 0 -3.133601 -6.771457 2.626989 10 1 0 -4.137220 -4.640141 1.743118 11 1 0 -2.987110 -2.481307 2.203373 12 1 0 -1.396661 -3.101704 4.550964 13 1 0 -0.832732 -2.419491 2.983149 14 1 0 -3.522370 -3.161656 3.782002 15 8 0 -1.060997 -2.385148 0.233573 16 6 0 -1.866643 -4.579097 0.563334 17 6 0 -0.540780 -4.540881 1.041815 18 1 0 -2.378184 -5.455921 0.159293 19 1 0 0.154700 -5.382866 1.074055 20 6 0 -0.038886 -3.157293 0.822072 21 8 0 1.016869 -2.581300 1.030282 22 6 0 -2.182287 -3.218985 0.048280 23 8 0 -3.155651 -2.701520 -0.475638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394359 0.000000 3 C 2.393932 1.396780 0.000000 4 C 2.710970 2.393952 1.394426 0.000000 5 C 2.519016 2.889231 2.494315 1.489736 0.000000 6 C 1.489698 2.494261 2.889189 2.519106 1.522116 7 H 1.102236 2.172187 3.396794 3.801456 3.506868 8 H 2.172932 1.099493 2.171163 3.394806 3.983823 9 H 3.394812 2.171180 1.099489 2.172992 3.471459 10 H 3.801565 3.396880 2.172284 1.102254 2.205968 11 H 3.294521 3.838044 3.395564 2.154398 1.124006 12 H 2.117925 2.974934 3.465241 3.258112 2.170309 13 H 2.154599 3.395769 3.838403 3.294979 2.179933 14 H 3.258390 3.465846 2.975338 2.118040 1.126160 15 O 3.707743 4.537040 4.536586 3.706367 3.345278 16 C 2.921722 2.985636 2.634846 2.169816 2.833702 17 C 2.171169 2.635501 2.985530 2.920782 3.189979 18 H 3.630413 3.279237 2.643695 2.423235 3.515142 19 H 2.423730 2.643950 3.279031 3.629508 4.056260 20 C 2.829355 3.781975 4.181415 3.765225 3.484358 21 O 3.370310 4.524934 5.164253 4.835234 4.337135 22 C 3.766450 4.181715 3.781448 2.828035 2.944895 23 O 4.836198 5.164240 4.524068 3.368826 3.472335 6 7 8 9 10 6 C 0.000000 7 H 2.206072 0.000000 8 H 3.471423 2.516036 0.000000 9 H 3.983745 4.310788 2.509421 0.000000 10 H 3.506943 4.882585 4.310852 2.516145 0.000000 11 H 2.179929 4.169382 4.935244 4.313502 2.489006 12 H 1.126179 2.593001 3.809647 4.492853 4.214434 13 H 1.124037 2.489083 4.313661 4.935632 4.169965 14 H 2.170308 4.214891 4.493630 3.809968 2.592490 15 O 3.346425 4.103808 5.410192 5.409605 4.102057 16 C 3.190706 3.666428 3.769816 3.266542 2.559519 17 C 2.834449 2.560855 3.267297 3.769743 3.665523 18 H 4.057156 4.407496 3.892627 2.896690 2.503639 19 H 3.515165 2.504062 2.897188 3.892648 4.406798 20 C 2.945719 2.953676 4.492375 5.088926 4.454605 21 O 3.473257 3.107755 5.118927 6.110097 5.595677 22 C 3.485492 4.455966 5.089223 4.491636 2.951936 23 O 4.338079 5.596867 6.110059 5.117730 3.105577 11 12 13 14 15 11 H 0.000000 12 H 2.902689 0.000000 13 H 2.291989 1.800409 0.000000 14 H 1.800402 2.261313 2.902262 0.000000 15 O 2.756677 4.389303 2.759249 4.387786 0.000000 16 C 2.888926 4.278407 3.404170 3.887209 2.360343 17 C 3.402291 3.888172 2.890382 4.277938 2.360310 18 H 3.660243 5.078631 4.425211 4.438111 3.342177 19 H 4.423276 4.438391 3.660773 5.078148 3.342251 20 C 3.325202 3.968787 2.417601 4.571199 1.409699 21 O 4.173486 4.300133 2.694605 5.339800 2.233999 22 C 2.415850 4.572212 3.327754 3.967340 1.409577 23 O 2.693324 5.340498 4.175967 4.298104 2.233975 16 17 18 19 20 16 C 0.000000 17 C 1.410078 0.000000 18 H 1.092586 2.234323 0.000000 19 H 2.234437 1.092553 2.693999 0.000000 20 C 2.330058 1.488119 3.345936 2.248143 0.000000 21 O 3.538909 2.503270 4.533041 2.931557 1.220548 22 C 1.488226 2.330036 2.248240 3.346058 2.279634 23 O 2.503257 3.538850 2.931607 4.533165 3.406759 21 22 23 21 O 0.000000 22 C 3.406695 0.000000 23 O 4.437586 1.220531 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371634 -1.355281 0.134118 2 6 0 -2.307000 -0.697485 -0.663775 3 6 0 -2.306135 0.699294 -0.663592 4 6 0 -1.369635 1.355688 0.134242 5 6 0 -0.965494 0.760852 1.438907 6 6 0 -0.966877 -0.761264 1.438923 7 1 0 -1.213236 -2.441128 0.030335 8 1 0 -2.915580 -1.253319 -1.391486 9 1 0 -2.914172 1.256101 -1.391007 10 1 0 -1.210174 2.441456 0.031073 11 1 0 0.045593 1.144882 1.744869 12 1 0 -1.694674 -1.130187 2.215124 13 1 0 0.043345 -1.147106 1.745575 14 1 0 -1.692154 1.131125 2.215503 15 8 0 2.076854 -0.000463 0.274688 16 6 0 0.292362 0.705121 -1.099706 17 6 0 0.292149 -0.704957 -1.099932 18 1 0 -0.065463 1.347161 -1.908093 19 1 0 -0.066359 -1.346837 -1.908099 20 6 0 1.424821 -1.140119 -0.238429 21 8 0 1.885860 -2.219207 0.097353 22 6 0 1.425428 1.139515 -0.238149 23 8 0 1.886657 2.218379 0.098029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200474 0.8808011 0.6753882 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45667 -1.44457 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19010 -1.18109 -0.97165 -0.89235 -0.86946 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65437 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59049 -0.58331 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45538 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34273 Alpha virt. eigenvalues -- -0.04046 -0.02013 0.03385 0.05259 0.06309 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11889 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 4.080649 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149067 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148861 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080859 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151502 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151501 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861893 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859920 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859923 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861888 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892518 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897109 13 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.892488 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264538 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.204907 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205425 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829396 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829351 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677279 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263245 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677323 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263256 Mulliken charges: 1 1 C -0.080649 2 C -0.149067 3 C -0.148861 4 C -0.080859 5 C -0.151502 6 C -0.151501 7 H 0.138107 8 H 0.140080 9 H 0.140077 10 H 0.138112 11 H 0.107482 12 H 0.102891 13 H 0.107512 14 H 0.102900 15 O -0.264538 16 C -0.204907 17 C -0.205425 18 H 0.170604 19 H 0.170649 20 C 0.322721 21 O -0.263245 22 C 0.322677 23 O -0.263256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057458 2 C -0.008987 3 C -0.008784 4 C 0.057253 5 C 0.058879 6 C 0.058902 15 O -0.264538 16 C -0.034303 17 C -0.034776 20 C 0.322721 21 O -0.263245 22 C 0.322677 23 O -0.263256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2722 Y= 0.0015 Z= -1.7784 Tot= 5.5641 N-N= 4.705550109007D+02 E-N=-8.432616321666D+02 KE=-4.715035785949D+01 1|1| IMPERIAL COLLEGE-CHWS-139|FTS|RAM1|ZDO|C10H10O3|JB713|11-Dec-2015 |0||# opt=(qst2,noeigen) freq am1 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.6315972378,-4.5525403837,3.211052 9215|C,-1.3070955543,-5.7719457647,3.2425205798|C,-2.6202794224,-5.809 4370244,2.768035713|C,-3.1801847847,-4.6252962384,2.2897679865|C,-2.81 36594863,-3.3274404957,2.9226519349|C,-1.3828008987,-3.2866808871,3.44 01658147|H,0.4531601575,-4.5091876152,3.4016997409|H,-0.7742950665,-6. 7041317289,3.4792413607|H,-3.1336009647,-6.77145714,2.6269885694|H,-4. 137220353,-4.6401407904,1.7431183287|H,-2.9871096564,-2.4813070663,2.2 033725082|H,-1.3966605829,-3.1017041833,4.5509636076|H,-0.8327319996,- 2.4194908018,2.9831488308|H,-3.5223696002,-3.161656169,3.7820016657|O, -1.060997169,-2.3851482365,0.2335728804|C,-1.8666434549,-4.5790968675, 0.5633337441|C,-0.5407801116,-4.5408805788,1.041815321|H,-2.3781843264 ,-5.4559211631,0.1592930203|H,0.1546997885,-5.3828662619,1.0740547668| C,-0.0388857657,-3.1572931416,0.8220724623|O,1.0168692515,-2.581299947 4,1.0302823416|C,-2.1822869573,-3.2189847679,0.0482798385|O,-3.1556509 75,-2.7015199166,-0.4756376675||Version=EM64W-G09RevD.01|State=1-A|HF= -0.0504197|RMSD=5.439e-009|RMSF=1.966e-005|Dipole=-0.3691985,-1.814568 4,1.1675123|PG=C01 [X(C10H10O3)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 4 minutes 33.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:28:57 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6315972378,-4.5525403837,3.2110529215 C,0,-1.3070955543,-5.7719457647,3.2425205798 C,0,-2.6202794224,-5.8094370244,2.768035713 C,0,-3.1801847847,-4.6252962384,2.2897679865 C,0,-2.8136594863,-3.3274404957,2.9226519349 C,0,-1.3828008987,-3.2866808871,3.4401658147 H,0,0.4531601575,-4.5091876152,3.4016997409 H,0,-0.7742950665,-6.7041317289,3.4792413607 H,0,-3.1336009647,-6.77145714,2.6269885694 H,0,-4.137220353,-4.6401407904,1.7431183287 H,0,-2.9871096564,-2.4813070663,2.2033725082 H,0,-1.3966605829,-3.1017041833,4.5509636076 H,0,-0.8327319996,-2.4194908018,2.9831488308 H,0,-3.5223696002,-3.161656169,3.7820016657 O,0,-1.060997169,-2.3851482365,0.2335728804 C,0,-1.8666434549,-4.5790968675,0.5633337441 C,0,-0.5407801116,-4.5408805788,1.041815321 H,0,-2.3781843264,-5.4559211631,0.1592930203 H,0,0.1546997885,-5.3828662619,1.0740547668 C,0,-0.0388857657,-3.1572931416,0.8220724623 O,0,1.0168692515,-2.5812999474,1.0302823416 C,0,-2.1822869573,-3.2189847679,0.0482798385 O,0,-3.155650975,-2.7015199166,-0.4756376675 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(1,6) 1.4897 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1022 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1712 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3968 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0995 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4897 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1023 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.1698 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5221 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.124 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1262 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.124 calculate D2E/DX2 analytically ! ! R17 R(13,20) 2.4176 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.4097 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4096 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.4881 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.2205 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6935 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.4816 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 92.723 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 115.8646 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 99.7989 calculate D2E/DX2 analytically ! ! A6 A(7,1,17) 97.5524 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1164 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.7673 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.3955 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.1134 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 120.3974 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.7676 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.6907 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.4837 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 92.7458 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 115.8516 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 99.8186 calculate D2E/DX2 analytically ! ! A18 A(10,4,16) 97.5449 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.519 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.2428 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 107.3133 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.0278 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.1595 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 106.283 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 113.5149 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 107.306 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 110.2593 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.1585 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 110.0263 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 106.2802 calculate D2E/DX2 analytically ! ! A31 A(6,13,20) 106.7795 calculate D2E/DX2 analytically ! ! A32 A(20,15,22) 107.9165 calculate D2E/DX2 analytically ! ! A33 A(4,16,17) 107.4457 calculate D2E/DX2 analytically ! ! A34 A(4,16,18) 89.6402 calculate D2E/DX2 analytically ! ! A35 A(4,16,22) 99.5803 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 125.9774 calculate D2E/DX2 analytically ! ! A37 A(17,16,22) 106.9834 calculate D2E/DX2 analytically ! ! A38 A(18,16,22) 120.4079 calculate D2E/DX2 analytically ! ! A39 A(1,17,16) 107.4307 calculate D2E/DX2 analytically ! ! A40 A(1,17,19) 89.5993 calculate D2E/DX2 analytically ! ! A41 A(1,17,20) 99.5922 calculate D2E/DX2 analytically ! ! A42 A(16,17,19) 125.9921 calculate D2E/DX2 analytically ! ! A43 A(16,17,20) 106.9907 calculate D2E/DX2 analytically ! ! A44 A(19,17,20) 120.4104 calculate D2E/DX2 analytically ! ! A45 A(13,20,15) 88.1622 calculate D2E/DX2 analytically ! ! A46 A(13,20,17) 92.3498 calculate D2E/DX2 analytically ! ! A47 A(13,20,21) 89.2851 calculate D2E/DX2 analytically ! ! A48 A(15,20,17) 109.0485 calculate D2E/DX2 analytically ! ! A49 A(15,20,21) 116.097 calculate D2E/DX2 analytically ! ! A50 A(17,20,21) 134.8542 calculate D2E/DX2 analytically ! ! A51 A(15,22,16) 109.0514 calculate D2E/DX2 analytically ! ! A52 A(15,22,23) 116.105 calculate D2E/DX2 analytically ! ! A53 A(16,22,23) 134.8434 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.3608 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -155.3285 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -168.9492 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 1.3616 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -68.5398 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,8) 101.7709 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -32.9006 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 87.7932 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -156.8664 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 169.3698 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -69.9364 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 45.404 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) 65.9573 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,12) -173.3489 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,13) -58.0084 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 59.3529 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,19) -68.5102 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) 170.6794 calculate D2E/DX2 analytically ! ! D19 D(6,1,17,16) -61.4094 calculate D2E/DX2 analytically ! ! D20 D(6,1,17,19) 170.7275 calculate D2E/DX2 analytically ! ! D21 D(6,1,17,20) 49.9172 calculate D2E/DX2 analytically ! ! D22 D(7,1,17,16) -179.4098 calculate D2E/DX2 analytically ! ! D23 D(7,1,17,19) 52.7271 calculate D2E/DX2 analytically ! ! D24 D(7,1,17,20) -68.0832 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0179 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 170.3608 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -170.3304 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) 0.0126 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -34.3744 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 168.9769 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) 68.5621 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) 155.3199 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -1.3288 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,16) -101.7435 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 32.8744 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 156.8325 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -87.8282 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -169.4322 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -45.4742 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 69.8651 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) -66.0216 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,11) 57.9364 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,14) 173.2757 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,17) -59.3851 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,18) 68.4819 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,22) -170.7035 calculate D2E/DX2 analytically ! ! D47 D(5,4,16,17) 61.3827 calculate D2E/DX2 analytically ! ! D48 D(5,4,16,18) -170.7504 calculate D2E/DX2 analytically ! ! D49 D(5,4,16,22) -49.9358 calculate D2E/DX2 analytically ! ! D50 D(10,4,16,17) 179.3722 calculate D2E/DX2 analytically ! ! D51 D(10,4,16,18) -52.7608 calculate D2E/DX2 analytically ! ! D52 D(10,4,16,22) 68.0538 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0205 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -119.6235 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,13) 124.1128 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -124.0543 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 116.3017 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,13) 0.038 calculate D2E/DX2 analytically ! ! D59 D(14,5,6,1) 119.6771 calculate D2E/DX2 analytically ! ! D60 D(14,5,6,12) 0.0331 calculate D2E/DX2 analytically ! ! D61 D(14,5,6,13) -116.2306 calculate D2E/DX2 analytically ! ! D62 D(1,6,13,20) 42.4876 calculate D2E/DX2 analytically ! ! D63 D(5,6,13,20) -83.4712 calculate D2E/DX2 analytically ! ! D64 D(12,6,13,20) 158.4724 calculate D2E/DX2 analytically ! ! D65 D(6,13,20,15) 104.9429 calculate D2E/DX2 analytically ! ! D66 D(6,13,20,17) -4.0527 calculate D2E/DX2 analytically ! ! D67 D(6,13,20,21) -138.9179 calculate D2E/DX2 analytically ! ! D68 D(22,15,20,13) -92.8144 calculate D2E/DX2 analytically ! ! D69 D(22,15,20,17) -0.9623 calculate D2E/DX2 analytically ! ! D70 D(22,15,20,21) 178.8829 calculate D2E/DX2 analytically ! ! D71 D(20,15,22,16) 0.968 calculate D2E/DX2 analytically ! ! D72 D(20,15,22,23) -178.9005 calculate D2E/DX2 analytically ! ! D73 D(4,16,17,1) 0.0193 calculate D2E/DX2 analytically ! ! D74 D(4,16,17,19) 102.6687 calculate D2E/DX2 analytically ! ! D75 D(4,16,17,20) -106.155 calculate D2E/DX2 analytically ! ! D76 D(18,16,17,1) -102.6895 calculate D2E/DX2 analytically ! ! D77 D(18,16,17,19) -0.0401 calculate D2E/DX2 analytically ! ! D78 D(18,16,17,20) 151.1362 calculate D2E/DX2 analytically ! ! D79 D(22,16,17,1) 106.1833 calculate D2E/DX2 analytically ! ! D80 D(22,16,17,19) -151.1672 calculate D2E/DX2 analytically ! ! D81 D(22,16,17,20) 0.0091 calculate D2E/DX2 analytically ! ! D82 D(4,16,22,15) 111.0805 calculate D2E/DX2 analytically ! ! D83 D(4,16,22,23) -69.086 calculate D2E/DX2 analytically ! ! D84 D(17,16,22,15) -0.6015 calculate D2E/DX2 analytically ! ! D85 D(17,16,22,23) 179.232 calculate D2E/DX2 analytically ! ! D86 D(18,16,22,15) -153.6597 calculate D2E/DX2 analytically ! ! D87 D(18,16,22,23) 26.1738 calculate D2E/DX2 analytically ! ! D88 D(1,17,20,15) -111.0865 calculate D2E/DX2 analytically ! ! D89 D(1,17,20,21) 69.1096 calculate D2E/DX2 analytically ! ! D90 D(16,17,20,13) 89.4522 calculate D2E/DX2 analytically ! ! D91 D(16,17,20,15) 0.586 calculate D2E/DX2 analytically ! ! D92 D(16,17,20,21) -179.2178 calculate D2E/DX2 analytically ! ! D93 D(19,17,20,13) -117.4396 calculate D2E/DX2 analytically ! ! D94 D(19,17,20,15) 153.6943 calculate D2E/DX2 analytically ! ! D95 D(19,17,20,21) -26.1096 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631597 -4.552540 3.211053 2 6 0 -1.307096 -5.771946 3.242521 3 6 0 -2.620279 -5.809437 2.768036 4 6 0 -3.180185 -4.625296 2.289768 5 6 0 -2.813659 -3.327440 2.922652 6 6 0 -1.382801 -3.286681 3.440166 7 1 0 0.453160 -4.509188 3.401700 8 1 0 -0.774295 -6.704132 3.479241 9 1 0 -3.133601 -6.771457 2.626989 10 1 0 -4.137220 -4.640141 1.743118 11 1 0 -2.987110 -2.481307 2.203373 12 1 0 -1.396661 -3.101704 4.550964 13 1 0 -0.832732 -2.419491 2.983149 14 1 0 -3.522370 -3.161656 3.782002 15 8 0 -1.060997 -2.385148 0.233573 16 6 0 -1.866643 -4.579097 0.563334 17 6 0 -0.540780 -4.540881 1.041815 18 1 0 -2.378184 -5.455921 0.159293 19 1 0 0.154700 -5.382866 1.074055 20 6 0 -0.038886 -3.157293 0.822072 21 8 0 1.016869 -2.581300 1.030282 22 6 0 -2.182287 -3.218985 0.048280 23 8 0 -3.155651 -2.701520 -0.475638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394359 0.000000 3 C 2.393932 1.396780 0.000000 4 C 2.710970 2.393952 1.394426 0.000000 5 C 2.519016 2.889231 2.494315 1.489736 0.000000 6 C 1.489698 2.494261 2.889189 2.519106 1.522116 7 H 1.102236 2.172187 3.396794 3.801456 3.506868 8 H 2.172932 1.099493 2.171163 3.394806 3.983823 9 H 3.394812 2.171180 1.099489 2.172992 3.471459 10 H 3.801565 3.396880 2.172284 1.102254 2.205968 11 H 3.294521 3.838044 3.395564 2.154398 1.124006 12 H 2.117925 2.974934 3.465241 3.258112 2.170309 13 H 2.154599 3.395769 3.838403 3.294979 2.179933 14 H 3.258390 3.465846 2.975338 2.118040 1.126160 15 O 3.707743 4.537040 4.536586 3.706367 3.345278 16 C 2.921722 2.985636 2.634846 2.169816 2.833702 17 C 2.171169 2.635501 2.985530 2.920782 3.189979 18 H 3.630413 3.279237 2.643695 2.423235 3.515142 19 H 2.423730 2.643950 3.279031 3.629508 4.056260 20 C 2.829355 3.781975 4.181415 3.765225 3.484358 21 O 3.370310 4.524934 5.164253 4.835234 4.337135 22 C 3.766450 4.181715 3.781448 2.828035 2.944895 23 O 4.836198 5.164240 4.524068 3.368826 3.472335 6 7 8 9 10 6 C 0.000000 7 H 2.206072 0.000000 8 H 3.471423 2.516036 0.000000 9 H 3.983745 4.310788 2.509421 0.000000 10 H 3.506943 4.882585 4.310852 2.516145 0.000000 11 H 2.179929 4.169382 4.935244 4.313502 2.489006 12 H 1.126179 2.593001 3.809647 4.492853 4.214434 13 H 1.124037 2.489083 4.313661 4.935632 4.169965 14 H 2.170308 4.214891 4.493630 3.809968 2.592490 15 O 3.346425 4.103808 5.410192 5.409605 4.102057 16 C 3.190706 3.666428 3.769816 3.266542 2.559519 17 C 2.834449 2.560855 3.267297 3.769743 3.665523 18 H 4.057156 4.407496 3.892627 2.896690 2.503639 19 H 3.515165 2.504062 2.897188 3.892648 4.406798 20 C 2.945719 2.953676 4.492375 5.088926 4.454605 21 O 3.473257 3.107755 5.118927 6.110097 5.595677 22 C 3.485492 4.455966 5.089223 4.491636 2.951936 23 O 4.338079 5.596867 6.110059 5.117730 3.105577 11 12 13 14 15 11 H 0.000000 12 H 2.902689 0.000000 13 H 2.291989 1.800409 0.000000 14 H 1.800402 2.261313 2.902262 0.000000 15 O 2.756677 4.389303 2.759249 4.387786 0.000000 16 C 2.888926 4.278407 3.404170 3.887209 2.360343 17 C 3.402291 3.888172 2.890382 4.277938 2.360310 18 H 3.660243 5.078631 4.425211 4.438111 3.342177 19 H 4.423276 4.438391 3.660773 5.078148 3.342251 20 C 3.325202 3.968787 2.417601 4.571199 1.409699 21 O 4.173486 4.300133 2.694605 5.339800 2.233999 22 C 2.415850 4.572212 3.327754 3.967340 1.409577 23 O 2.693324 5.340498 4.175967 4.298104 2.233975 16 17 18 19 20 16 C 0.000000 17 C 1.410078 0.000000 18 H 1.092586 2.234323 0.000000 19 H 2.234437 1.092553 2.693999 0.000000 20 C 2.330058 1.488119 3.345936 2.248143 0.000000 21 O 3.538909 2.503270 4.533041 2.931557 1.220548 22 C 1.488226 2.330036 2.248240 3.346058 2.279634 23 O 2.503257 3.538850 2.931607 4.533165 3.406759 21 22 23 21 O 0.000000 22 C 3.406695 0.000000 23 O 4.437586 1.220531 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371634 -1.355281 0.134118 2 6 0 -2.307000 -0.697485 -0.663775 3 6 0 -2.306135 0.699294 -0.663592 4 6 0 -1.369635 1.355688 0.134242 5 6 0 -0.965494 0.760852 1.438907 6 6 0 -0.966877 -0.761264 1.438923 7 1 0 -1.213236 -2.441128 0.030335 8 1 0 -2.915580 -1.253319 -1.391486 9 1 0 -2.914172 1.256101 -1.391007 10 1 0 -1.210174 2.441456 0.031073 11 1 0 0.045593 1.144882 1.744869 12 1 0 -1.694674 -1.130187 2.215124 13 1 0 0.043345 -1.147106 1.745575 14 1 0 -1.692154 1.131125 2.215503 15 8 0 2.076854 -0.000463 0.274688 16 6 0 0.292362 0.705121 -1.099706 17 6 0 0.292149 -0.704957 -1.099932 18 1 0 -0.065463 1.347161 -1.908093 19 1 0 -0.066359 -1.346837 -1.908099 20 6 0 1.424821 -1.140119 -0.238429 21 8 0 1.885860 -2.219207 0.097353 22 6 0 1.425428 1.139515 -0.238149 23 8 0 1.886657 2.218379 0.098029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200474 0.8808011 0.6753882 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5550109007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "D:\Transition states\EXO QST2 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197197289E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.78D-08 Max=5.28D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.44D-09 Max=1.07D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.63D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45667 -1.44457 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19010 -1.18109 -0.97165 -0.89235 -0.86946 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65437 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59049 -0.58331 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45538 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34273 Alpha virt. eigenvalues -- -0.04046 -0.02013 0.03385 0.05259 0.06309 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11889 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 4.080649 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149067 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148861 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080859 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151502 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151501 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861893 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859920 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859923 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861888 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892518 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897109 13 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.892488 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264538 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.204907 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205425 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829396 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829351 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677279 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263245 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677323 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263256 Mulliken charges: 1 1 C -0.080649 2 C -0.149067 3 C -0.148861 4 C -0.080859 5 C -0.151502 6 C -0.151501 7 H 0.138107 8 H 0.140080 9 H 0.140077 10 H 0.138112 11 H 0.107482 12 H 0.102891 13 H 0.107512 14 H 0.102900 15 O -0.264538 16 C -0.204907 17 C -0.205425 18 H 0.170604 19 H 0.170649 20 C 0.322721 21 O -0.263245 22 C 0.322677 23 O -0.263256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057458 2 C -0.008987 3 C -0.008784 4 C 0.057253 5 C 0.058879 6 C 0.058902 15 O -0.264538 16 C -0.034303 17 C -0.034776 20 C 0.322721 21 O -0.263245 22 C 0.322677 23 O -0.263256 APT charges: 1 1 C -0.118804 2 C -0.157554 3 C -0.156603 4 C -0.120316 5 C -0.063069 6 C -0.063282 7 H 0.098299 8 H 0.140655 9 H 0.140665 10 H 0.098445 11 H 0.057097 12 H 0.058141 13 H 0.057139 14 H 0.058129 15 O -0.819594 16 C -0.135071 17 C -0.136904 18 H 0.094379 19 H 0.094522 20 C 1.155382 21 O -0.718248 22 C 1.154695 23 O -0.718122 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020505 2 C -0.016899 3 C -0.015938 4 C -0.021871 5 C 0.052157 6 C 0.051998 15 O -0.819594 16 C -0.040692 17 C -0.042382 20 C 1.155382 21 O -0.718248 22 C 1.154695 23 O -0.718122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2722 Y= 0.0015 Z= -1.7784 Tot= 5.5641 N-N= 4.705550109007D+02 E-N=-8.432616321581D+02 KE=-4.715035785965D+01 Exact polarizability: 112.813 -0.006 122.745 7.073 -0.004 70.267 Approx polarizability: 87.611 -0.009 117.873 8.114 -0.002 51.677 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 --- -812.0217 -1.7511 -0.5755 -0.0046 0.5707 0.8303 Low frequencies --- 2.3522 60.9019 123.8275 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3431525 16.5199176 8.9867175 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 -- -812.0217 60.9018 123.8275 Red. masses -- 7.0433 4.4909 7.1638 Frc consts -- 2.7363 0.0098 0.0647 IR Inten -- 97.0176 0.5524 0.0418 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 -0.15 0.09 0.04 0.12 -0.15 0.06 0.03 2 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 5 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 6 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 7 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 8 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 9 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 10 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 11 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 12 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 13 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 14 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 15 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 16 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 6 -0.25 -0.12 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 19 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 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 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.1380 167.5236 218.9544 Red. masses -- 8.3623 14.4002 4.4235 Frc consts -- 0.0954 0.2381 0.1249 IR Inten -- 4.1490 0.3659 0.2163 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 2 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.06 3 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 4 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 5 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.09 6 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 7 1 0.18 0.01 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 8 1 0.04 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 9 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 10 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 11 1 0.24 0.01 -0.05 0.10 0.00 0.01 -0.22 0.20 0.16 12 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.19 -0.11 13 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 14 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 15 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 18 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 19 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 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 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 23 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 7 8 9 A A A Frequencies -- 234.6574 257.7001 359.3572 Red. masses -- 3.8318 1.9123 3.0037 Frc consts -- 0.1243 0.0748 0.2285 IR Inten -- 3.3424 0.1331 2.8207 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 2 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 3 6 0.22 0.00 -0.08 -0.07 -0.02 0.06 -0.08 0.00 0.12 4 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 5 6 -0.12 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 6 6 -0.13 0.00 0.16 -0.13 0.04 0.03 -0.14 0.00 0.05 7 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 8 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 0.00 0.24 9 1 0.38 0.00 -0.22 -0.16 -0.03 0.13 -0.20 0.01 0.24 10 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 11 1 -0.15 -0.01 0.26 0.27 -0.11 -0.29 -0.20 0.00 0.24 12 1 -0.23 -0.01 0.05 -0.40 0.21 -0.14 -0.33 -0.01 -0.12 13 1 -0.16 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 14 1 -0.22 0.01 0.06 0.41 0.20 0.14 -0.33 0.01 -0.12 15 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 16 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.14 18 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 19 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 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 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.05 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 -- 390.6271 446.5709 500.8365 Red. masses -- 11.0238 7.0492 2.1237 Frc consts -- 0.9911 0.8283 0.3139 IR Inten -- 19.5773 0.0286 0.0487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 2 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 3 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 4 6 -0.04 0.01 0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 5 6 0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 6 6 0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 7 1 -0.12 -0.03 0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 8 1 0.15 0.00 -0.14 -0.14 -0.04 0.18 -0.42 -0.06 0.40 9 1 0.15 0.00 -0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 10 1 -0.12 0.03 0.10 -0.01 -0.01 0.05 -0.10 0.03 0.08 11 1 0.06 -0.01 -0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 12 1 0.10 -0.01 0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 13 1 0.06 0.01 -0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 14 1 0.10 0.01 0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 15 8 -0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 16 6 -0.16 0.02 -0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 17 6 -0.16 -0.02 -0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 18 1 -0.20 -0.02 -0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 19 1 -0.20 0.02 -0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 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 6 -0.13 0.01 -0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 23 8 0.31 -0.28 0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 13 14 15 A A A Frequencies -- 554.9085 581.9131 601.5277 Red. masses -- 6.2304 5.5738 5.5625 Frc consts -- 1.1303 1.1120 1.1859 IR Inten -- 17.4646 0.4711 1.3391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 -0.03 0.31 0.04 2 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 -0.14 0.02 -0.16 3 6 0.05 -0.02 0.00 0.12 -0.18 0.16 -0.14 -0.02 -0.16 4 6 0.01 -0.01 0.03 0.10 -0.07 0.12 -0.03 -0.31 0.04 5 6 0.02 0.05 0.05 0.05 0.21 0.21 0.05 -0.03 0.18 6 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 0.05 0.03 0.18 7 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 -0.03 0.30 0.06 8 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 0.03 -0.19 -0.13 9 1 0.15 0.00 -0.08 0.19 -0.03 0.21 0.03 0.19 -0.13 10 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 -0.03 -0.30 0.06 11 1 0.03 0.02 0.04 0.02 0.19 0.32 0.12 0.02 -0.08 12 1 -0.05 0.05 -0.07 0.00 0.14 -0.19 0.22 -0.13 0.24 13 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 0.12 -0.02 -0.08 14 1 0.05 0.05 0.07 -0.01 0.14 0.19 0.22 0.13 0.24 15 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 0.07 16 6 -0.19 -0.14 -0.01 0.05 0.01 -0.02 0.04 0.01 -0.04 17 6 0.19 -0.14 0.01 -0.05 0.01 0.02 0.04 -0.01 -0.04 18 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 0.03 0.00 -0.04 19 1 0.35 -0.34 0.10 -0.04 0.03 0.00 0.03 0.00 -0.04 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 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 0.09 0.00 -0.09 23 8 0.18 -0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 0.02 16 17 18 A A A Frequencies -- 674.2160 698.1172 734.6029 Red. masses -- 6.7832 12.1760 6.0645 Frc consts -- 1.8167 3.4963 1.9282 IR Inten -- 9.2506 0.8879 4.8040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 2 6 0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.01 3 6 0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 4 6 -0.02 0.13 0.02 0.01 0.02 0.00 0.04 0.00 -0.02 5 6 -0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 6 6 -0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01 7 1 -0.23 -0.17 0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 8 1 -0.07 0.06 0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 9 1 -0.07 -0.06 0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 10 1 -0.23 0.17 0.13 0.01 0.02 0.01 -0.12 0.04 0.10 11 1 0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 12 1 0.05 -0.02 0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 13 1 0.02 0.09 -0.14 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.05 0.02 0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 15 8 -0.13 0.00 0.16 0.31 0.00 0.27 0.00 -0.03 0.00 16 6 -0.05 0.03 0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 17 6 -0.05 -0.03 0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 18 1 -0.29 -0.08 0.12 0.01 0.25 0.13 -0.42 0.22 0.16 19 1 -0.29 0.08 0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 20 6 0.27 -0.03 -0.32 0.06 0.39 -0.05 -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 6 0.27 0.03 -0.32 0.06 -0.39 -0.05 0.09 -0.06 -0.30 23 8 -0.05 0.05 0.08 -0.13 -0.37 -0.07 -0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5068 802.3355 819.7234 Red. masses -- 5.8273 1.1455 1.2141 Frc consts -- 2.0436 0.4345 0.4807 IR Inten -- 7.5846 72.0925 0.3835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 2 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 3 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 4 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 5 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 6 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 7 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 8 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.04 9 1 0.00 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 10 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 11 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 12 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.31 0.26 -0.24 13 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 14 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 15 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 18 1 0.23 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 19 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 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 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5467 891.9223 971.0781 Red. masses -- 1.5090 1.1532 1.4843 Frc consts -- 0.6847 0.5405 0.8247 IR Inten -- 1.2859 13.6522 1.0166 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 2 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 3 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 4 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 5 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 6 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 7 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.17 0.01 0.14 8 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 9 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 10 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.18 0.00 -0.15 11 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 12 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.00 0.19 13 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 14 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 15 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 17 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 18 1 -0.02 0.07 0.01 0.38 -0.09 -0.28 -0.40 0.16 0.32 19 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.41 0.16 -0.33 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 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 23 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7347 984.8532 996.8588 Red. masses -- 1.3222 1.4605 2.0551 Frc consts -- 0.7432 0.8346 1.2032 IR Inten -- 0.0541 2.7350 0.1064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 2 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 3 6 0.02 0.01 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 4 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 5 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 6 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 7 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 8 1 -0.20 0.00 0.13 0.42 0.04 -0.39 0.01 -0.11 -0.11 9 1 -0.21 0.00 0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 10 1 0.36 -0.06 -0.27 0.15 -0.03 -0.06 0.34 0.05 -0.29 11 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.10 -0.18 12 1 -0.03 0.15 0.06 -0.03 0.00 -0.04 -0.08 -0.13 -0.13 13 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 14 1 -0.03 -0.15 0.07 0.03 0.01 0.04 0.08 -0.14 0.13 15 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 18 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 19 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.28 -0.11 0.22 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 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1102 1063.8431 1068.9927 Red. masses -- 1.6384 2.0730 2.1185 Frc consts -- 1.0828 1.3823 1.4264 IR Inten -- 0.0576 1.9169 19.0711 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 2 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 3 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 4 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 5 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 6 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 7 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 8 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 9 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 10 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 11 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.13 12 1 0.21 -0.04 0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 13 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.13 14 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 0.03 0.03 0.02 15 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 16 6 0.00 0.00 0.04 -0.01 0.01 -0.04 0.08 -0.03 0.08 17 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 -0.08 -0.03 -0.08 18 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 19 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 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 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 23 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9609 1099.6199 1101.8885 Red. masses -- 1.1712 5.1819 1.6990 Frc consts -- 0.8289 3.6917 1.2154 IR Inten -- 3.2323 2.8483 9.3793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.06 0.08 0.08 2 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 -0.01 4 6 -0.01 0.01 0.02 -0.01 0.02 0.02 0.06 0.08 -0.08 5 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.10 6 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.01 -0.10 7 1 0.13 0.01 0.04 0.16 0.00 0.09 0.14 0.11 0.02 8 1 -0.01 -0.01 0.01 -0.01 -0.03 0.02 0.15 -0.36 0.20 9 1 -0.01 0.00 0.01 -0.02 0.02 0.01 -0.15 -0.36 -0.20 10 1 0.13 -0.01 0.04 0.15 0.00 0.09 -0.15 0.11 -0.02 11 1 -0.02 0.03 -0.03 -0.01 0.00 0.00 0.07 -0.26 0.12 12 1 0.01 0.11 0.04 0.00 0.10 0.04 -0.12 -0.17 -0.27 13 1 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 -0.07 -0.26 -0.12 14 1 0.01 -0.11 0.05 0.00 -0.10 0.04 0.12 -0.17 0.27 15 8 -0.02 0.00 -0.01 0.24 0.00 0.17 0.00 0.03 0.00 16 6 -0.05 0.03 -0.03 -0.23 0.01 -0.20 0.04 -0.02 -0.01 17 6 -0.05 -0.03 -0.03 -0.23 -0.01 -0.20 -0.03 -0.02 0.01 18 1 0.32 0.56 0.22 -0.36 -0.22 -0.33 -0.11 0.09 0.14 19 1 0.32 -0.56 0.22 -0.36 0.22 -0.33 0.11 0.09 -0.14 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 0.07 -0.13 0.04 0.00 -0.01 0.00 22 6 0.03 0.00 0.00 0.01 0.07 0.04 0.00 -0.01 0.00 23 8 0.01 0.03 0.01 0.07 0.13 0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.5816 1167.4875 1182.3677 Red. masses -- 1.1601 1.1564 1.2249 Frc consts -- 0.9207 0.9287 1.0089 IR Inten -- 1.3510 3.2302 0.6756 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 2 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 3 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 4 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 5 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 6 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 7 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.06 0.38 8 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 9 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 10 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.05 0.38 11 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 12 1 0.09 0.39 0.29 0.02 0.51 0.17 0.05 0.10 0.12 13 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 14 1 0.09 -0.38 0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 16 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 19 1 -0.09 0.03 0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 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 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.6925 1203.0858 1208.2466 Red. masses -- 1.4792 1.5018 2.0237 Frc consts -- 1.2523 1.2807 1.7406 IR Inten -- 92.2844 0.8600 162.3814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 2 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 0.01 0.01 3 6 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 4 6 0.01 0.01 0.02 -0.03 -0.09 0.02 -0.02 -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 6 -0.01 0.01 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 7 1 -0.31 0.01 -0.47 -0.11 0.10 -0.22 0.25 -0.02 0.42 8 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 9 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 10 1 0.31 0.01 0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 11 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 12 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 13 1 0.03 0.18 0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 14 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 15 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 16 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 17 6 0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.03 0.02 18 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 19 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 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 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 23 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7206 1304.0101 1335.8913 Red. masses -- 1.1072 2.6354 1.3207 Frc consts -- 1.0075 2.6403 1.3887 IR Inten -- 3.2041 0.0544 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 2 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 3 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 4 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 5 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 6 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 7 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 8 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 9 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 10 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 11 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 12 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 13 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 14 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 17 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 18 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 19 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 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 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5580 1401.4973 1409.4026 Red. masses -- 8.1428 1.1165 3.5022 Frc consts -- 9.2902 1.2921 4.0988 IR Inten -- 220.3767 5.3759 1.5234 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 0.09 0.04 2 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 3 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 4 6 0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 -0.09 0.04 5 6 0.00 0.02 0.01 0.01 0.06 0.03 -0.03 0.29 -0.12 6 6 0.00 -0.02 0.01 -0.01 0.06 -0.03 -0.03 -0.29 -0.12 7 1 0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 0.07 0.35 8 1 0.00 0.00 -0.02 0.03 -0.06 0.02 -0.04 0.11 0.01 9 1 0.00 0.00 -0.02 -0.03 -0.06 -0.02 -0.04 -0.11 0.01 10 1 0.01 0.01 0.02 0.00 -0.02 0.01 0.14 -0.07 0.35 11 1 0.06 -0.04 -0.13 0.23 -0.24 -0.39 0.05 -0.27 0.27 12 1 -0.10 0.08 -0.05 0.35 -0.26 0.19 0.07 0.19 0.18 13 1 0.06 0.04 -0.13 -0.23 -0.24 0.40 0.05 0.27 0.27 14 1 -0.10 -0.08 -0.05 -0.35 -0.25 -0.19 0.08 -0.19 0.19 15 8 0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 -0.02 19 1 0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 0.01 -0.02 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 6 -0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1448 1442.4641 1470.8070 Red. masses -- 1.1211 2.2891 6.0556 Frc consts -- 1.3228 2.8062 7.7182 IR Inten -- 3.2361 2.8832 95.7414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.08 0.08 0.02 -0.06 0.18 2 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 3 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 4 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 0.02 0.06 0.18 5 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06 6 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.01 -0.06 7 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 0.13 -0.01 -0.11 8 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 9 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 10 1 0.00 -0.01 -0.01 0.05 0.07 0.03 0.13 0.01 -0.11 11 1 -0.23 0.24 0.40 0.02 0.33 -0.32 -0.02 0.11 -0.08 12 1 0.35 -0.25 0.19 0.15 0.28 0.23 -0.04 -0.19 -0.17 13 1 -0.23 -0.23 0.40 -0.01 0.33 0.32 -0.02 -0.11 -0.08 14 1 0.35 0.26 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 15 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 1 0.02 0.01 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 19 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 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 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1375 1665.6504 1691.7184 Red. masses -- 4.5794 9.5864 8.3918 Frc consts -- 6.4332 15.6702 14.1501 IR Inten -- 1.9065 14.3156 17.1282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 2 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 3 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 4 6 -0.17 -0.01 -0.22 0.11 0.12 0.17 -0.26 -0.13 -0.31 5 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 6 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 7 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 8 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 9 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 10 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 11 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 12 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 13 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 14 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 15 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 17 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.01 -0.01 18 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 19 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 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 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6300 2176.0123 2980.7012 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1401 35.9071 5.6897 IR Inten -- 632.4070 202.4666 0.0434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 7 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 11 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 12 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.39 13 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.33 -0.18 -0.38 15 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 18 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 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 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3708 3071.9260 3073.1772 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8137 5.8262 5.8519 IR Inten -- 17.0925 11.6826 4.7391 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 -0.02 -0.03 -0.03 6 6 0.06 0.00 -0.02 -0.02 0.02 -0.04 0.01 -0.03 0.03 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.38 -0.16 -0.14 0.47 0.17 0.13 0.53 0.19 0.14 12 1 -0.34 -0.19 0.39 -0.32 -0.14 0.32 0.29 0.13 -0.28 13 1 -0.38 0.16 -0.13 0.53 -0.19 0.14 -0.46 0.16 -0.12 14 1 -0.34 0.19 0.39 -0.28 0.12 0.27 -0.33 0.15 0.32 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2314 3166.4015 3186.6334 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3682 6.4457 IR Inten -- 57.5894 4.7626 32.5564 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -0.03 -0.04 3 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 0.04 4 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.66 0.06 -0.11 0.70 0.07 -0.02 0.11 0.01 8 1 -0.06 -0.05 -0.07 -0.08 -0.08 -0.10 0.39 0.35 0.46 9 1 0.06 -0.06 0.08 -0.08 0.07 -0.09 -0.39 0.35 -0.46 10 1 0.11 0.71 -0.07 -0.10 -0.65 0.06 0.02 0.11 -0.01 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8327 3224.5704 3230.6705 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5410 6.6200 6.6850 IR Inten -- 59.2431 46.3504 82.8068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 8 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 10 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.03 0.04 -0.02 -0.04 -0.04 18 1 -0.01 0.02 -0.02 0.24 -0.42 0.53 0.23 -0.41 0.51 19 1 -0.01 -0.02 -0.02 -0.23 -0.41 -0.51 0.24 0.42 0.53 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.238642048.976922672.15402 X 1.00000 0.00003 0.00254 Y -0.00003 1.00000 -0.00002 Z -0.00254 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22005 0.88080 0.67539 1 imaginary frequencies ignored. Zero-point vibrational energy 486503.1 (Joules/Mol) 116.27704 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.62 178.16 200.19 241.03 315.03 (Kelvin) 337.62 370.77 517.03 562.02 642.52 720.59 798.39 837.24 865.46 970.05 1004.43 1056.93 1110.02 1154.38 1179.40 1262.59 1283.28 1397.16 1405.30 1416.98 1434.26 1523.82 1530.63 1538.04 1576.84 1582.11 1585.37 1669.82 1679.75 1701.16 1724.65 1730.97 1738.40 1788.00 1876.18 1922.05 2002.14 2016.44 2027.81 2036.08 2075.38 2116.16 2221.67 2396.50 2434.00 3019.46 3130.79 4288.56 4321.18 4419.81 4421.61 4554.06 4555.74 4584.85 4599.52 4639.43 4648.21 Zero-point correction= 0.185299 (Hartree/Particle) Thermal correction to Energy= 0.195300 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149536 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= 0.099116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.307 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.281 26.398 Vibration 1 0.597 1.973 4.428 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.816 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.654 1.788 1.843 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 0.165397D-68 -68.781472 -158.375192 Total V=0 0.281898D+17 16.450091 37.877735 Vib (Bot) 0.173839D-82 -82.759852 -190.561602 Vib (Bot) 1 0.339039D+01 0.530250 1.220945 Vib (Bot) 2 0.164886D+01 0.217183 0.500082 Vib (Bot) 3 0.146173D+01 0.164869 0.379624 Vib (Bot) 4 0.120394D+01 0.080604 0.185597 Vib (Bot) 5 0.903797D+00 -0.043929 -0.101151 Vib (Bot) 6 0.837620D+00 -0.076953 -0.177191 Vib (Bot) 7 0.754562D+00 -0.122305 -0.281618 Vib (Bot) 8 0.510270D+00 -0.292200 -0.672816 Vib (Bot) 9 0.459391D+00 -0.337818 -0.777854 Vib (Bot) 10 0.385076D+00 -0.414454 -0.954315 Vib (Bot) 11 0.327914D+00 -0.484241 -1.115005 Vib (Bot) 12 0.281474D+00 -0.550562 -1.267716 Vib (Bot) 13 0.261362D+00 -0.582757 -1.341848 Vib (Bot) 14 0.247844D+00 -0.605821 -1.394955 Vib (V=0) 0.296286D+03 2.471711 5.691325 Vib (V=0) 1 0.392706D+01 0.594068 1.367891 Vib (V=0) 2 0.222300D+01 0.346939 0.798857 Vib (V=0) 3 0.204488D+01 0.310669 0.715341 Vib (V=0) 4 0.180363D+01 0.256149 0.589804 Vib (V=0) 5 0.153288D+01 0.185509 0.427151 Vib (V=0) 6 0.147550D+01 0.168940 0.388999 Vib (V=0) 7 0.140519D+01 0.147734 0.340170 Vib (V=0) 8 0.121441D+01 0.084364 0.194255 Vib (V=0) 9 0.117900D+01 0.071514 0.164666 Vib (V=0) 10 0.113110D+01 0.053500 0.123188 Vib (V=0) 11 0.109794D+01 0.040577 0.093432 Vib (V=0) 12 0.107378D+01 0.030917 0.071188 Vib (V=0) 13 0.106419D+01 0.027019 0.062214 Vib (V=0) 14 0.105806D+01 0.024509 0.056433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101874D+07 6.008065 13.834080 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004227 -0.000046420 -0.000014156 2 6 0.000009472 0.000016448 -0.000014320 3 6 -0.000009249 0.000027307 -0.000014261 4 6 -0.000022881 -0.000063117 0.000040326 5 6 0.000023990 0.000027745 0.000014085 6 6 -0.000027538 0.000036977 -0.000006907 7 1 0.000002662 0.000004294 -0.000004168 8 1 -0.000004365 0.000002156 -0.000002131 9 1 0.000004729 0.000002867 -0.000001015 10 1 -0.000004506 -0.000008456 0.000001673 11 1 0.000006079 0.000013671 0.000000408 12 1 -0.000009662 0.000005810 -0.000000789 13 1 0.000000655 -0.000029835 -0.000019867 14 1 0.000006180 0.000001763 0.000009345 15 8 0.000041150 0.000002413 -0.000011554 16 6 0.000030891 -0.000008016 -0.000033291 17 6 0.000006971 -0.000008355 0.000038525 18 1 -0.000002179 -0.000003637 -0.000002174 19 1 -0.000002123 -0.000010851 0.000002048 20 6 0.000014400 0.000042171 -0.000010188 21 8 -0.000044550 -0.000010562 0.000015205 22 6 -0.000017055 -0.000005201 0.000016051 23 8 -0.000007297 0.000010830 -0.000002844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063117 RMS 0.000019660 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040926 RMS 0.000008856 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06618 0.00141 0.00345 0.00696 0.00729 Eigenvalues --- 0.01003 0.01154 0.01196 0.01650 0.01682 Eigenvalues --- 0.01895 0.02137 0.02289 0.02469 0.02586 Eigenvalues --- 0.02815 0.03208 0.03409 0.03495 0.03629 Eigenvalues --- 0.03746 0.03779 0.04258 0.04611 0.04938 Eigenvalues --- 0.04993 0.05801 0.06146 0.06517 0.07865 Eigenvalues --- 0.08425 0.08693 0.09904 0.11045 0.11051 Eigenvalues --- 0.11948 0.12480 0.15233 0.16157 0.22341 Eigenvalues --- 0.27583 0.29702 0.30686 0.31472 0.31729 Eigenvalues --- 0.33672 0.34423 0.35188 0.35460 0.36307 Eigenvalues --- 0.36875 0.37175 0.37466 0.37935 0.39051 Eigenvalues --- 0.39724 0.40737 0.49864 0.53004 0.59651 Eigenvalues --- 0.67343 1.17330 1.18319 Eigenvectors required to have negative eigenvalues: R11 R4 R20 D78 R7 1 0.57113 0.53567 -0.14689 0.14100 -0.12997 R5 R1 D80 D29 D7 1 0.12883 -0.12855 -0.12456 0.11935 0.11864 Angle between quadratic step and forces= 67.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043594 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63496 -0.00002 0.00000 0.00003 0.00003 2.63499 R2 2.81512 0.00003 0.00000 0.00012 0.00012 2.81524 R3 2.08292 0.00000 0.00000 0.00002 0.00002 2.08295 R4 4.10292 -0.00002 0.00000 -0.00146 -0.00146 4.10145 R5 2.63953 0.00000 0.00000 -0.00004 -0.00004 2.63950 R6 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R7 2.63508 -0.00003 0.00000 -0.00009 -0.00009 2.63499 R8 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R9 2.81519 0.00004 0.00000 0.00005 0.00005 2.81524 R10 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R11 4.10036 0.00003 0.00000 0.00110 0.00110 4.10145 R12 2.87638 -0.00003 0.00000 -0.00007 -0.00007 2.87632 R13 2.12406 0.00001 0.00000 0.00002 0.00002 2.12409 R14 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R15 2.12817 0.00000 0.00000 -0.00002 -0.00002 2.12815 R16 2.12412 -0.00002 0.00000 -0.00004 -0.00004 2.12409 R17 4.56860 -0.00002 0.00000 -0.00258 -0.00258 4.56602 R18 2.66395 -0.00002 0.00000 -0.00012 -0.00012 2.66382 R19 2.66371 0.00002 0.00000 0.00011 0.00011 2.66382 R20 2.66466 0.00000 0.00000 0.00006 0.00006 2.66472 R21 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 R22 2.81234 0.00001 0.00000 -0.00007 -0.00007 2.81227 R23 2.06463 0.00001 0.00000 0.00005 0.00005 2.06467 R24 2.81214 0.00002 0.00000 0.00013 0.00013 2.81227 R25 2.30650 -0.00004 0.00000 -0.00003 -0.00003 2.30648 R26 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 A1 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A2 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A3 1.61832 0.00000 0.00000 0.00020 0.00020 1.61852 A4 2.02222 0.00000 0.00000 -0.00013 -0.00013 2.02209 A5 1.74182 0.00000 0.00000 0.00002 0.00002 1.74184 A6 1.70261 -0.00001 0.00000 0.00002 0.00002 1.70263 A7 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A8 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A9 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A10 2.06147 0.00000 0.00000 0.00005 0.00005 2.06152 A11 2.10133 0.00000 0.00000 -0.00004 -0.00004 2.10129 A12 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A13 2.08900 0.00000 0.00000 0.00007 0.00007 2.08907 A14 2.10284 0.00000 0.00000 -0.00002 -0.00002 2.10281 A15 1.61872 -0.00001 0.00000 -0.00020 -0.00020 1.61852 A16 2.02199 0.00000 0.00000 0.00010 0.00010 2.02209 A17 1.74216 -0.00001 0.00000 -0.00033 -0.00033 1.74184 A18 1.70248 0.00001 0.00000 0.00015 0.00015 1.70263 A19 1.98128 -0.00001 0.00000 -0.00003 -0.00003 1.98125 A20 1.92410 0.00001 0.00000 0.00006 0.00006 1.92416 A21 1.87297 0.00001 0.00000 0.00003 0.00003 1.87300 A22 1.92035 0.00000 0.00000 -0.00004 -0.00004 1.92031 A23 1.90519 -0.00001 0.00000 -0.00005 -0.00005 1.90514 A24 1.85499 0.00000 0.00000 0.00004 0.00004 1.85503 A25 1.98121 0.00000 0.00000 0.00005 0.00005 1.98125 A26 1.87284 0.00001 0.00000 0.00015 0.00015 1.87300 A27 1.92439 -0.00001 0.00000 -0.00023 -0.00023 1.92416 A28 1.90517 -0.00001 0.00000 -0.00004 -0.00004 1.90514 A29 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A30 1.85494 0.00000 0.00000 0.00009 0.00009 1.85503 A31 1.86365 0.00001 0.00000 0.00073 0.00073 1.86438 A32 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A33 1.87528 -0.00001 0.00000 -0.00012 -0.00012 1.87516 A34 1.56452 0.00000 0.00000 -0.00029 -0.00029 1.56423 A35 1.73800 0.00000 0.00000 0.00015 0.00015 1.73816 A36 2.19872 0.00000 0.00000 0.00006 0.00006 2.19878 A37 1.86721 0.00000 0.00000 0.00005 0.00005 1.86726 A38 2.10151 0.00000 0.00000 0.00004 0.00004 2.10155 A39 1.87502 0.00000 0.00000 0.00014 0.00014 1.87516 A40 1.56380 0.00000 0.00000 0.00042 0.00042 1.56423 A41 1.73821 0.00000 0.00000 -0.00005 -0.00005 1.73816 A42 2.19898 0.00000 0.00000 -0.00020 -0.00020 2.19878 A43 1.86734 0.00000 0.00000 -0.00008 -0.00008 1.86726 A44 2.10156 0.00001 0.00000 0.00000 0.00000 2.10155 A45 1.53872 0.00000 0.00000 0.00000 0.00000 1.53872 A46 1.61181 0.00000 0.00000 -0.00003 -0.00003 1.61178 A47 1.55832 -0.00001 0.00000 -0.00033 -0.00033 1.55799 A48 1.90326 0.00001 0.00000 0.00004 0.00004 1.90330 A49 2.02627 -0.00001 0.00000 0.00004 0.00004 2.02631 A50 2.35365 0.00000 0.00000 -0.00008 -0.00008 2.35357 A51 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A52 2.02641 -0.00001 0.00000 -0.00010 -0.00010 2.02631 A53 2.35346 0.00001 0.00000 0.00011 0.00011 2.35357 D1 0.59971 -0.00001 0.00000 -0.00003 -0.00003 0.59968 D2 -2.71099 0.00000 0.00000 -0.00005 -0.00005 -2.71104 D3 -2.94872 0.00000 0.00000 -0.00032 -0.00032 -2.94904 D4 0.02376 0.00000 0.00000 -0.00034 -0.00034 0.02342 D5 -1.19625 -0.00001 0.00000 -0.00017 -0.00017 -1.19642 D6 1.77624 -0.00001 0.00000 -0.00019 -0.00019 1.77605 D7 -0.57422 0.00001 0.00000 0.00038 0.00038 -0.57385 D8 1.53228 0.00000 0.00000 0.00047 0.00047 1.53275 D9 -2.73783 0.00000 0.00000 0.00054 0.00054 -2.73729 D10 2.95606 0.00000 0.00000 0.00063 0.00063 2.95669 D11 -1.22062 0.00000 0.00000 0.00072 0.00072 -1.21990 D12 0.79245 0.00000 0.00000 0.00079 0.00079 0.79324 D13 1.15117 0.00001 0.00000 0.00063 0.00063 1.15180 D14 -3.02551 0.00000 0.00000 0.00072 0.00072 -3.02479 D15 -1.01244 0.00000 0.00000 0.00079 0.00079 -1.01165 D16 1.03590 0.00000 0.00000 0.00025 0.00025 1.03615 D17 -1.19573 0.00000 0.00000 0.00026 0.00026 -1.19547 D18 2.97892 -0.00001 0.00000 0.00019 0.00019 2.97910 D19 -1.07180 0.00000 0.00000 0.00018 0.00018 -1.07162 D20 2.97976 0.00000 0.00000 0.00019 0.00019 2.97995 D21 0.87122 0.00000 0.00000 0.00012 0.00012 0.87133 D22 -3.13129 0.00000 0.00000 0.00030 0.00030 -3.13099 D23 0.92026 0.00000 0.00000 0.00031 0.00031 0.92058 D24 -1.18828 0.00000 0.00000 0.00024 0.00024 -1.18804 D25 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D26 2.97336 0.00000 0.00000 -0.00024 -0.00024 2.97312 D27 -2.97283 0.00000 0.00000 -0.00029 -0.00029 -2.97312 D28 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D29 -0.59995 0.00001 0.00000 0.00027 0.00027 -0.59968 D30 2.94920 0.00000 0.00000 -0.00016 -0.00016 2.94904 D31 1.19663 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:29:08 2015.